Starting phenix.real_space_refine on Fri Mar 6 03:39:35 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7py0_13706/03_2026/7py0_13706.cif Found real_map, /net/cci-nas-00/data/ceres_data/7py0_13706/03_2026/7py0_13706.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7py0_13706/03_2026/7py0_13706.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7py0_13706/03_2026/7py0_13706.map" model { file = "/net/cci-nas-00/data/ceres_data/7py0_13706/03_2026/7py0_13706.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7py0_13706/03_2026/7py0_13706.cif" } resolution = 4.5 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= 0.003 sd= 0.043 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 75 5.49 5 Mg 1 5.21 5 S 113 5.16 5 C 16966 2.51 5 N 4863 2.21 5 O 5422 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 27442 Number of models: 1 Model: "" Number of chains: 10 Chain: "N" Number of atoms: 620 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 620 Classifications: {'DNA': 30} Link IDs: {'rna3p': 29} Chain breaks: 1 Chain: "T" Number of atoms: 690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 34, 690 Classifications: {'DNA': 34} Link IDs: {'rna3p': 33} Chain: "R" Number of atoms: 235 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 235 Classifications: {'RNA': 11} Modifications used: {'rna2p_pyr': 2, 'rna3p_pur': 5, 'rna3p_pyr': 4} Link IDs: {'rna2p': 2, 'rna3p': 8} Chain: "A" Number of atoms: 1706 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1706 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 9, 'TRANS': 211} Chain breaks: 1 Chain: "B" Number of atoms: 1683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1683 Classifications: {'peptide': 218} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 209} Chain breaks: 1 Chain: "C" Number of atoms: 10548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1337, 10548 Classifications: {'peptide': 1337} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 56, 'TRANS': 1280} Chain breaks: 1 Chain: "D" Number of atoms: 10388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1335, 10388 Classifications: {'peptide': 1335} Link IDs: {'PTRANS': 55, 'TRANS': 1279} Chain breaks: 2 Chain: "E" Number of atoms: 582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 582 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 2, 'TRANS': 70} Chain: "G" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 987 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 1, ' ZN': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 15931 SG CYS D 70 22.077 56.584 94.363 1.00280.41 S ATOM 15945 SG CYS D 72 23.549 53.709 97.338 1.00292.78 S ATOM 21765 SG CYS D 814 42.505 122.717 89.340 1.00231.18 S ATOM 22330 SG CYS D 888 43.457 118.985 89.563 1.00221.09 S ATOM 22381 SG CYS D 895 42.335 120.430 86.288 1.00214.92 S ATOM 22402 SG CYS D 898 45.595 121.588 87.572 1.00219.81 S Time building chain proxies: 5.66, per 1000 atoms: 0.21 Number of scatterers: 27442 At special positions: 0 Unit cell: (133.1, 165, 166.1, 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 113 16.00 P 75 15.00 Mg 1 11.99 O 5422 8.00 N 4863 7.00 C 16966 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: 1.78 Conformation dependent library (CDL) restraints added in 1.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D1502 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 72 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 70 " pdb=" ZN D1503 " pdb="ZN ZN D1503 " - pdb=" SG CYS D 895 " pdb="ZN ZN D1503 " - pdb=" SG CYS D 898 " pdb="ZN ZN D1503 " - pdb=" SG CYS D 814 " pdb="ZN ZN D1503 " - pdb=" SG CYS D 888 " Number of angles added : 6 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6102 Finding SS restraints... Secondary structure from input PDB file: 111 helices and 49 sheets defined 38.4% alpha, 15.1% beta 33 base pairs and 50 stacking pairs defined. Time for finding SS restraints: 2.74 Creating SS restraints... Processing helix chain 'A' and resid 34 through 50 removed outlier: 3.702A pdb=" N THR A 38 " --> pdb=" O GLY A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 87 removed outlier: 3.639A pdb=" N GLY A 87 " --> pdb=" O LEU A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 113 through 115 No H-bonds generated for 'chain 'A' and resid 113 through 115' Processing helix chain 'A' and resid 154 through 159 Processing helix chain 'A' and resid 212 through 230 removed outlier: 4.123A pdb=" N ALA A 230 " --> pdb=" O GLU A 226 " (cutoff:3.500A) Processing helix chain 'B' and resid 34 through 50 removed outlier: 3.533A pdb=" N THR B 38 " --> pdb=" O GLY B 34 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 86 Processing helix chain 'B' and resid 113 through 115 No H-bonds generated for 'chain 'B' and resid 113 through 115' Processing helix chain 'B' and resid 154 through 158 Processing helix chain 'B' and resid 212 through 229 Processing helix chain 'B' and resid 230 through 232 No H-bonds generated for 'chain 'B' and resid 230 through 232' Processing helix chain 'C' and resid 6 through 10 Processing helix chain 'C' and resid 29 through 36 Processing helix chain 'C' and resid 48 through 57 removed outlier: 3.775A pdb=" N ALA C 52 " --> pdb=" O GLY C 48 " (cutoff:3.500A) Processing helix chain 'C' and resid 81 through 89 Processing helix chain 'C' and resid 206 through 213 removed outlier: 3.839A pdb=" N LEU C 210 " --> pdb=" O ALA C 206 " (cutoff:3.500A) Processing helix chain 'C' and resid 216 through 225 Processing helix chain 'C' and resid 242 through 247 removed outlier: 3.949A pdb=" N ARG C 247 " --> pdb=" O GLU C 244 " (cutoff:3.500A) Processing helix chain 'C' and resid 270 through 281 removed outlier: 3.737A pdb=" N ASP C 281 " --> pdb=" O LEU C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 288 through 293 removed outlier: 3.721A pdb=" N ILE C 292 " --> pdb=" O PRO C 288 " (cutoff:3.500A) Processing helix chain 'C' and resid 318 through 328 Processing helix chain 'C' and resid 345 through 354 Processing helix chain 'C' and resid 358 through 371 Processing helix chain 'C' and resid 377 through 387 Processing helix chain 'C' and resid 398 through 409 Processing helix chain 'C' and resid 421 through 438 Processing helix chain 'C' and resid 447 through 449 No H-bonds generated for 'chain 'C' and resid 447 through 449' Processing helix chain 'C' and resid 455 through 480 Processing helix chain 'C' and resid 494 through 509 removed outlier: 4.683A pdb=" N ILE C 498 " --> pdb=" O ASN C 494 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N SER C 509 " --> pdb=" O PHE C 505 " (cutoff:3.500A) Processing helix chain 'C' and resid 519 through 528 removed outlier: 3.776A pdb=" N ARG C 528 " --> pdb=" O ILE C 524 " (cutoff:3.500A) Processing helix chain 'C' and resid 544 through 549 removed outlier: 3.678A pdb=" N ARG C 548 " --> pdb=" O GLY C 544 " (cutoff:3.500A) Processing helix chain 'C' and resid 551 through 555 removed outlier: 3.799A pdb=" N TYR C 555 " --> pdb=" O PRO C 552 " (cutoff:3.500A) Processing helix chain 'C' and resid 662 through 667 removed outlier: 3.669A pdb=" N LEU C 667 " --> pdb=" O VAL C 663 " (cutoff:3.500A) Processing helix chain 'C' and resid 670 through 674 Processing helix chain 'C' and resid 675 through 688 Processing helix chain 'C' and resid 704 through 712 Processing helix chain 'C' and resid 820 through 825 removed outlier: 3.952A pdb=" N GLU C 825 " --> pdb=" O ARG C 821 " (cutoff:3.500A) Processing helix chain 'C' and resid 858 through 864 removed outlier: 3.507A pdb=" N LEU C 862 " --> pdb=" O GLY C 858 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS C 864 " --> pdb=" O ALA C 860 " (cutoff:3.500A) Processing helix chain 'C' and resid 899 through 906 removed outlier: 3.678A pdb=" N ALA C 904 " --> pdb=" O LYS C 900 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N PHE C 906 " --> pdb=" O LEU C 902 " (cutoff:3.500A) Processing helix chain 'C' and resid 942 through 981 removed outlier: 4.049A pdb=" N ALA C 981 " --> pdb=" O ALA C 977 " (cutoff:3.500A) Processing helix chain 'C' and resid 1005 through 1038 removed outlier: 3.828A pdb=" N ASN C1009 " --> pdb=" O GLU C1005 " (cutoff:3.500A) Processing helix chain 'C' and resid 1081 through 1085 removed outlier: 4.126A pdb=" N MET C1085 " --> pdb=" O ILE C1082 " (cutoff:3.500A) Processing helix chain 'C' and resid 1101 through 1106 removed outlier: 4.018A pdb=" N SER C1105 " --> pdb=" O LEU C1101 " (cutoff:3.500A) Processing helix chain 'C' and resid 1109 through 1134 removed outlier: 4.241A pdb=" N LEU C1113 " --> pdb=" O ILE C1109 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLN C1134 " --> pdb=" O ALA C1130 " (cutoff:3.500A) Processing helix chain 'C' and resid 1137 through 1151 removed outlier: 4.089A pdb=" N LEU C1141 " --> pdb=" O GLU C1137 " (cutoff:3.500A) Processing helix chain 'C' and resid 1165 through 1176 Processing helix chain 'C' and resid 1191 through 1202 Processing helix chain 'C' and resid 1271 through 1281 removed outlier: 3.904A pdb=" N TYR C1281 " --> pdb=" O ALA C1277 " (cutoff:3.500A) Processing helix chain 'C' and resid 1283 through 1293 removed outlier: 4.399A pdb=" N LEU C1287 " --> pdb=" O ALA C1283 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN C1288 " --> pdb=" O ALA C1284 " (cutoff:3.500A) Processing helix chain 'C' and resid 1297 through 1310 Processing helix chain 'C' and resid 1320 through 1333 removed outlier: 3.979A pdb=" N ASN C1324 " --> pdb=" O PRO C1320 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU C1333 " --> pdb=" O GLU C1329 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 34 Processing helix chain 'D' and resid 58 through 63 Processing helix chain 'D' and resid 77 through 81 Processing helix chain 'D' and resid 94 through 100 removed outlier: 3.809A pdb=" N VAL D 97 " --> pdb=" O GLN D 94 " (cutoff:3.500A) Processing helix chain 'D' and resid 113 through 119 removed outlier: 3.586A pdb=" N LEU D 117 " --> pdb=" O HIS D 113 " (cutoff:3.500A) Processing helix chain 'D' and resid 122 through 129 Processing helix chain 'D' and resid 131 through 140 removed outlier: 3.846A pdb=" N ILE D 135 " --> pdb=" O PRO D 131 " (cutoff:3.500A) Processing helix chain 'D' and resid 161 through 172 Processing helix chain 'D' and resid 180 through 192 Processing helix chain 'D' and resid 194 through 206 Processing helix chain 'D' and resid 210 through 230 Processing helix chain 'D' and resid 233 through 236 Processing helix chain 'D' and resid 246 through 250 Processing helix chain 'D' and resid 263 through 283 removed outlier: 3.647A pdb=" N ASP D 267 " --> pdb=" O SER D 263 " (cutoff:3.500A) Processing helix chain 'D' and resid 284 through 286 No H-bonds generated for 'chain 'D' and resid 284 through 286' Processing helix chain 'D' and resid 288 through 308 Processing helix chain 'D' and resid 327 through 331 Processing helix chain 'D' and resid 336 through 342 Processing helix chain 'D' and resid 369 through 377 Processing helix chain 'D' and resid 377 through 388 Processing helix chain 'D' and resid 393 through 404 removed outlier: 3.525A pdb=" N ALA D 397 " --> pdb=" O THR D 393 " (cutoff:3.500A) Processing helix chain 'D' and resid 405 through 417 removed outlier: 4.125A pdb=" N TRP D 409 " --> pdb=" O GLU D 405 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP D 410 " --> pdb=" O ALA D 406 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ILE D 411 " --> pdb=" O VAL D 407 " (cutoff:3.500A) Processing helix chain 'D' and resid 430 through 432 No H-bonds generated for 'chain 'D' and resid 430 through 432' Processing helix chain 'D' and resid 450 through 458 removed outlier: 4.028A pdb=" N CYS D 454 " --> pdb=" O HIS D 450 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ALA D 455 " --> pdb=" O PRO D 451 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA D 456 " --> pdb=" O LEU D 452 " (cutoff:3.500A) Processing helix chain 'D' and resid 473 through 483 Processing helix chain 'D' and resid 504 through 514 removed outlier: 3.544A pdb=" N LEU D 508 " --> pdb=" O GLN D 504 " (cutoff:3.500A) Processing helix chain 'D' and resid 529 through 540 Processing helix chain 'D' and resid 574 through 583 removed outlier: 3.793A pdb=" N ILE D 582 " --> pdb=" O ILE D 578 " (cutoff:3.500A) Processing helix chain 'D' and resid 588 through 593 removed outlier: 3.773A pdb=" N ILE D 591 " --> pdb=" O PRO D 588 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASN D 593 " --> pdb=" O SER D 590 " (cutoff:3.500A) Processing helix chain 'D' and resid 597 through 612 Processing helix chain 'D' and resid 614 through 636 Processing helix chain 'D' and resid 640 through 644 removed outlier: 3.971A pdb=" N MET D 644 " --> pdb=" O ILE D 641 " (cutoff:3.500A) Processing helix chain 'D' and resid 649 through 670 Processing helix chain 'D' and resid 674 through 703 removed outlier: 4.145A pdb=" N THR D 703 " --> pdb=" O ASP D 699 " (cutoff:3.500A) Processing helix chain 'D' and resid 720 through 728 Processing helix chain 'D' and resid 733 through 742 Processing helix chain 'D' and resid 768 through 804 removed outlier: 3.652A pdb=" N TYR D 772 " --> pdb=" O ASN D 768 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N HIS D 777 " --> pdb=" O PHE D 773 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLY D 778 " --> pdb=" O ILE D 774 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N THR D 790 " --> pdb=" O THR D 786 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N ALA D 791 " --> pdb=" O ALA D 787 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ASN D 792 " --> pdb=" O LEU D 788 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N VAL D 803 " --> pdb=" O ARG D 799 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ALA D 804 " --> pdb=" O LEU D 800 " (cutoff:3.500A) Processing helix chain 'D' and resid 834 through 840 Processing helix chain 'D' and resid 865 through 875 removed outlier: 3.806A pdb=" N GLU D 873 " --> pdb=" O CYS D 869 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLU D 874 " --> pdb=" O ASP D 870 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ASN D 875 " --> pdb=" O LEU D 871 " (cutoff:3.500A) Processing helix chain 'D' and resid 895 through 900 removed outlier: 3.625A pdb=" N TYR D 899 " --> pdb=" O CYS D 895 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLY D 900 " --> pdb=" O ALA D 896 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 895 through 900' Processing helix chain 'D' and resid 915 through 925 Processing helix chain 'D' and resid 926 through 930 Processing helix chain 'D' and resid 1068 through 1073 removed outlier: 3.522A pdb=" N ASP D1073 " --> pdb=" O ALA D1069 " (cutoff:3.500A) Processing helix chain 'D' and resid 1137 through 1147 Processing helix chain 'D' and resid 1216 through 1224 Processing helix chain 'D' and resid 1226 through 1244 removed outlier: 3.762A pdb=" N GLN D1244 " --> pdb=" O VAL D1240 " (cutoff:3.500A) Processing helix chain 'D' and resid 1249 through 1261 removed outlier: 4.581A pdb=" N ILE D1253 " --> pdb=" O ASN D1249 " (cutoff:3.500A) Processing helix chain 'D' and resid 1282 through 1294 Processing helix chain 'D' and resid 1308 through 1315 Processing helix chain 'D' and resid 1318 through 1324 Processing helix chain 'D' and resid 1328 through 1339 Processing helix chain 'D' and resid 1347 through 1354 Processing helix chain 'D' and resid 1360 through 1373 removed outlier: 3.786A pdb=" N ALA D1364 " --> pdb=" O GLY D1360 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.578A pdb=" N VAL E 10 " --> pdb=" O VAL E 6 " (cutoff:3.500A) Processing helix chain 'E' and resid 16 through 31 Processing helix chain 'E' and resid 45 through 56 Processing helix chain 'E' and resid 60 through 73 Processing helix chain 'G' and resid 18 through 34 Processing helix chain 'G' and resid 76 through 86 Processing helix chain 'G' and resid 104 through 116 Processing sheet with id=AA1, first strand: chain 'A' and resid 13 through 18 removed outlier: 4.026A pdb=" N ASP A 15 " --> pdb=" O THR A 27 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA A 24 " --> pdb=" O MET A 205 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE A 203 " --> pdb=" O VAL A 26 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N LEU A 28 " --> pdb=" O LEU A 201 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N LEU A 201 " --> pdb=" O LEU A 28 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 52 through 53 removed outlier: 3.771A pdb=" N ALA A 175 " --> pdb=" O VAL A 153 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 98 through 105 removed outlier: 7.688A pdb=" N ARG A 143 " --> pdb=" O VAL A 59 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N VAL A 59 " --> pdb=" O ARG A 143 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N LYS A 145 " --> pdb=" O THR A 57 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 90 through 92 removed outlier: 3.727A pdb=" N ARG A 91 " --> pdb=" O GLU A 122 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU A 122 " --> pdb=" O ARG A 91 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 108 through 111 removed outlier: 6.246A pdb=" N GLY A 108 " --> pdb=" O HIS A 132 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N HIS A 132 " --> pdb=" O GLY A 108 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N VAL A 110 " --> pdb=" O ILE A 130 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 12 through 15 removed outlier: 3.524A pdb=" N GLU B 29 " --> pdb=" O ARG B 12 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL B 14 " --> pdb=" O THR B 27 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR B 27 " --> pdb=" O VAL B 14 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER B 20 " --> pdb=" O HIS B 23 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N LYS B 25 " --> pdb=" O GLN B 18 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N GLN B 18 " --> pdb=" O LYS B 25 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 12 through 15 removed outlier: 3.524A pdb=" N GLU B 29 " --> pdb=" O ARG B 12 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL B 14 " --> pdb=" O THR B 27 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR B 27 " --> pdb=" O VAL B 14 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA B 24 " --> pdb=" O MET B 205 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N MET B 205 " --> pdb=" O ALA B 24 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU B 201 " --> pdb=" O LEU B 28 " (cutoff:3.500A) removed outlier: 7.948A pdb=" N ASP B 199 " --> pdb=" O PRO B 30 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 97 through 105 removed outlier: 7.906A pdb=" N SER B 141 " --> pdb=" O ILE B 61 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N ILE B 61 " --> pdb=" O SER B 141 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N ARG B 143 " --> pdb=" O VAL B 59 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N VAL B 59 " --> pdb=" O ARG B 143 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N LYS B 145 " --> pdb=" O THR B 57 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 90 through 91 removed outlier: 3.534A pdb=" N ARG B 91 " --> pdb=" O GLU B 122 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 108 through 111 removed outlier: 6.355A pdb=" N GLY B 108 " --> pdb=" O HIS B 132 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N HIS B 132 " --> pdb=" O GLY B 108 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N VAL B 110 " --> pdb=" O ILE B 130 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 13 through 14 removed outlier: 6.569A pdb=" N LYS C 13 " --> pdb=" O ALA C1183 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 59 through 60 removed outlier: 5.556A pdb=" N LEU C 68 " --> pdb=" O VAL C 103 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N VAL C 103 " --> pdb=" O LEU C 68 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N TYR C 70 " --> pdb=" O ARG C 101 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N ARG C 101 " --> pdb=" O TYR C 70 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER C 72 " --> pdb=" O LYS C 99 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ALA C 94 " --> pdb=" O GLU C 126 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N GLU C 126 " --> pdb=" O ALA C 94 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N LEU C 96 " --> pdb=" O MET C 124 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU C 100 " --> pdb=" O GLN C 120 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLN C 120 " --> pdb=" O LEU C 100 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU C 102 " --> pdb=" O LYS C 118 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LYS C 118 " --> pdb=" O LEU C 102 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ILE C 104 " --> pdb=" O ASP C 116 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ASP C 116 " --> pdb=" O ILE C 104 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 136 through 137 Processing sheet with id=AB5, first strand: chain 'C' and resid 451 through 453 Processing sheet with id=AB6, first strand: chain 'C' and resid 154 through 158 removed outlier: 3.511A pdb=" N ASP C 158 " --> pdb=" O ASN C 173 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASN C 173 " --> pdb=" O ASP C 158 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 284 through 285 removed outlier: 3.527A pdb=" N GLU C 240 " --> pdb=" O ILE C 229 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N ILE C 229 " --> pdb=" O GLU C 240 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 255 through 257 removed outlier: 6.426A pdb=" N ALA C 257 " --> pdb=" O VAL C 261 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N VAL C 261 " --> pdb=" O ALA C 257 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 301 through 303 removed outlier: 7.630A pdb=" N TYR C 301 " --> pdb=" O ILE C 310 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU C 308 " --> pdb=" O ASP C 303 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 558 through 559 removed outlier: 4.535A pdb=" N SER C 574 " --> pdb=" O CYS C 559 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 580 through 581 removed outlier: 3.801A pdb=" N THR C 589 " --> pdb=" O LEU C 606 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU C 606 " --> pdb=" O THR C 589 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N GLU C 602 " --> pdb=" O LYS C 593 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 580 through 581 removed outlier: 3.585A pdb=" N ILE C 616 " --> pdb=" O ARG C 637 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG C 637 " --> pdb=" O ILE C 616 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N VAL C 634 " --> pdb=" O PHE C 645 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 749 through 752 removed outlier: 3.575A pdb=" N ASP C 749 " --> pdb=" O ILE C 734 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N ARG C 731 " --> pdb=" O VAL C 727 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N VAL C 727 " --> pdb=" O ARG C 731 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N VAL C 733 " --> pdb=" O GLN C 725 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 757 through 758 Processing sheet with id=AC6, first strand: chain 'C' and resid 768 through 769 Processing sheet with id=AC7, first strand: chain 'C' and resid 789 through 790 Processing sheet with id=AC8, first strand: chain 'C' and resid 798 through 804 removed outlier: 9.191A pdb=" N ILE C1096 " --> pdb=" O ASN C 799 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N ARG C 801 " --> pdb=" O ILE C1096 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N LEU C1098 " --> pdb=" O ARG C 801 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N ALA C 803 " --> pdb=" O LEU C1098 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N VAL C1097 " --> pdb=" O LEU C 817 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LEU C 817 " --> pdb=" O VAL C1097 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N ILE C 816 " --> pdb=" O SER C1077 " (cutoff:3.500A) removed outlier: 6.300A pdb=" N ILE C1079 " --> pdb=" O ILE C 816 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N VAL C 818 " --> pdb=" O ILE C1079 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 830 through 841 removed outlier: 3.674A pdb=" N ASP C 930 " --> pdb=" O TYR C1053 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ALA C1055 " --> pdb=" O VAL C 928 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N VAL C 928 " --> pdb=" O ALA C1055 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N LYS C1057 " --> pdb=" O GLY C 926 " (cutoff:3.500A) removed outlier: 8.535A pdb=" N GLY C 926 " --> pdb=" O LYS C1057 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 882 through 884 removed outlier: 6.789A pdb=" N LEU C 918 " --> pdb=" O LEU C 883 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 887 through 888 Processing sheet with id=AD3, first strand: chain 'C' and resid 1244 through 1246 removed outlier: 3.531A pdb=" N ARG C1246 " --> pdb=" O SER D 350 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N SER D 350 " --> pdb=" O ARG C1246 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N CYS D 366 " --> pdb=" O VAL D 440 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 1244 through 1246 removed outlier: 3.531A pdb=" N ARG C1246 " --> pdb=" O SER D 350 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N SER D 350 " --> pdb=" O ARG C1246 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 1335 through 1339 removed outlier: 3.616A pdb=" N GLU C1338 " --> pdb=" O LYS D 21 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N LYS D 21 " --> pdb=" O GLU C1338 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 111 through 112 Processing sheet with id=AD7, first strand: chain 'D' and resid 159 through 160 removed outlier: 4.302A pdb=" N VAL D 145 " --> pdb=" O LYS D 179 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS D 179 " --> pdb=" O VAL D 145 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASP D 177 " --> pdb=" O ILE D 147 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'D' and resid 253 through 254 Processing sheet with id=AD9, first strand: chain 'D' and resid 526 through 527 removed outlier: 3.784A pdb=" N ARG D 551 " --> pdb=" O LEU D 527 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 706 through 707 Processing sheet with id=AE2, first strand: chain 'D' and resid 820 through 822 removed outlier: 3.580A pdb=" N MET D 822 " --> pdb=" O VAL D 880 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL D 880 " --> pdb=" O MET D 822 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 825 through 826 removed outlier: 7.022A pdb=" N VAL D 825 " --> pdb=" O LYS D 832 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 842 through 843 removed outlier: 3.924A pdb=" N ARG D 842 " --> pdb=" O LEU D 864 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 949 through 950 removed outlier: 4.073A pdb=" N ALA D1018 " --> pdb=" O ILE D 950 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 991 through 995 removed outlier: 4.055A pdb=" N GLU D 993 " --> pdb=" O LEU D 984 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLY D 956 " --> pdb=" O VAL D1011 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL D1011 " --> pdb=" O GLY D 956 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'D' and resid 1025 through 1026 Processing sheet with id=AE8, first strand: chain 'D' and resid 1036 through 1038 removed outlier: 4.012A pdb=" N ARG D1036 " --> pdb=" O LYS D1079 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 1046 through 1049 Processing sheet with id=AF1, first strand: chain 'D' and resid 1187 through 1190 Processing sheet with id=AF2, first strand: chain 'D' and resid 1279 through 1281 Processing sheet with id=AF3, first strand: chain 'G' and resid 39 through 43 removed outlier: 5.277A pdb=" N GLN G 72 " --> pdb=" O GLY G 40 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N VAL G 42 " --> pdb=" O LEU G 70 " (cutoff:3.500A) removed outlier: 7.550A pdb=" N LEU G 70 " --> pdb=" O VAL G 42 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'G' and resid 47 through 48 1041 hydrogen bonds defined for protein. 2892 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 87 hydrogen bonds 170 hydrogen bond angles 0 basepair planarities 33 basepair parallelities 50 stacking parallelities Total time for adding SS restraints: 5.74 Time building geometry restraints manager: 2.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 8924 1.34 - 1.46: 5333 1.46 - 1.58: 13407 1.58 - 1.70: 146 1.70 - 1.83: 198 Bond restraints: 28008 Sorted by residual: bond pdb=" C ASP D1184 " pdb=" N PRO D1185 " ideal model delta sigma weight residual 1.334 1.373 -0.039 8.40e-03 1.42e+04 2.19e+01 bond pdb=" C3' DC N 35 " pdb=" O3' DC N 35 " ideal model delta sigma weight residual 1.422 1.466 -0.044 3.00e-02 1.11e+03 2.17e+00 bond pdb=" CA VAL C 282 " pdb=" CB VAL C 282 " ideal model delta sigma weight residual 1.527 1.545 -0.019 1.31e-02 5.83e+03 2.01e+00 bond pdb=" C3' DC T 15 " pdb=" O3' DC T 15 " ideal model delta sigma weight residual 1.422 1.462 -0.040 3.00e-02 1.11e+03 1.75e+00 bond pdb=" C VAL G 44 " pdb=" O VAL G 44 " ideal model delta sigma weight residual 1.232 1.242 -0.009 8.90e-03 1.26e+04 1.10e+00 ... (remaining 28003 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.27: 37490 2.27 - 4.54: 563 4.54 - 6.80: 68 6.80 - 9.07: 18 9.07 - 11.34: 2 Bond angle restraints: 38141 Sorted by residual: angle pdb=" N ASP D1184 " pdb=" CA ASP D1184 " pdb=" C ASP D1184 " ideal model delta sigma weight residual 109.81 118.90 -9.09 2.21e+00 2.05e-01 1.69e+01 angle pdb=" C PRO C 43 " pdb=" N GLU C 44 " pdb=" CA GLU C 44 " ideal model delta sigma weight residual 121.54 129.24 -7.70 1.91e+00 2.74e-01 1.62e+01 angle pdb=" C ILE D 135 " pdb=" N GLU D 136 " pdb=" CA GLU D 136 " ideal model delta sigma weight residual 120.72 114.15 6.57 1.67e+00 3.59e-01 1.55e+01 angle pdb=" N VAL C 21 " pdb=" CA VAL C 21 " pdb=" C VAL C 21 " ideal model delta sigma weight residual 113.71 110.02 3.69 9.50e-01 1.11e+00 1.51e+01 angle pdb=" CA ARG D 250 " pdb=" CB ARG D 250 " pdb=" CG ARG D 250 " ideal model delta sigma weight residual 114.10 121.13 -7.03 2.00e+00 2.50e-01 1.24e+01 ... (remaining 38136 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.25: 15946 25.25 - 50.49: 935 50.49 - 75.74: 179 75.74 - 100.99: 13 100.99 - 126.24: 2 Dihedral angle restraints: 17075 sinusoidal: 7590 harmonic: 9485 Sorted by residual: dihedral pdb=" CA ASN G 34 " pdb=" C ASN G 34 " pdb=" N MET G 35 " pdb=" CA MET G 35 " ideal model delta harmonic sigma weight residual 180.00 152.86 27.14 0 5.00e+00 4.00e-02 2.95e+01 dihedral pdb=" CA GLY D 852 " pdb=" C GLY D 852 " pdb=" N THR D 853 " pdb=" CA THR D 853 " ideal model delta harmonic sigma weight residual 180.00 -153.26 -26.74 0 5.00e+00 4.00e-02 2.86e+01 dihedral pdb=" CA TYR D 46 " pdb=" C TYR D 46 " pdb=" N ARG D 47 " pdb=" CA ARG D 47 " ideal model delta harmonic sigma weight residual 180.00 160.95 19.05 0 5.00e+00 4.00e-02 1.45e+01 ... (remaining 17072 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 3259 0.046 - 0.093: 843 0.093 - 0.139: 231 0.139 - 0.186: 12 0.186 - 0.232: 6 Chirality restraints: 4351 Sorted by residual: chirality pdb=" CA ASP D1184 " pdb=" N ASP D1184 " pdb=" C ASP D1184 " pdb=" CB ASP D1184 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.35e+00 chirality pdb=" CB ILE C 572 " pdb=" CA ILE C 572 " pdb=" CG1 ILE C 572 " pdb=" CG2 ILE C 572 " both_signs ideal model delta sigma weight residual False 2.64 2.85 -0.21 2.00e-01 2.50e+01 1.08e+00 chirality pdb=" CB ILE B 16 " pdb=" CA ILE B 16 " pdb=" CG1 ILE B 16 " pdb=" CG2 ILE B 16 " both_signs ideal model delta sigma weight residual False 2.64 2.85 -0.21 2.00e-01 2.50e+01 1.06e+00 ... (remaining 4348 not shown) Planarity restraints: 4731 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS D 850 " 0.035 5.00e-02 4.00e+02 5.36e-02 4.60e+00 pdb=" N PRO D 851 " -0.093 5.00e-02 4.00e+02 pdb=" CA PRO D 851 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO D 851 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG G 99 " -0.035 5.00e-02 4.00e+02 5.31e-02 4.50e+00 pdb=" N PRO G 100 " 0.092 5.00e-02 4.00e+02 pdb=" CA PRO G 100 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO G 100 " -0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE D 629 " -0.015 2.00e-02 2.50e+03 1.41e-02 3.49e+00 pdb=" CG PHE D 629 " 0.032 2.00e-02 2.50e+03 pdb=" CD1 PHE D 629 " -0.009 2.00e-02 2.50e+03 pdb=" CD2 PHE D 629 " -0.002 2.00e-02 2.50e+03 pdb=" CE1 PHE D 629 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE D 629 " -0.007 2.00e-02 2.50e+03 pdb=" CZ PHE D 629 " -0.001 2.00e-02 2.50e+03 ... (remaining 4728 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.67: 675 2.67 - 3.23: 26529 3.23 - 3.79: 45308 3.79 - 4.34: 56491 4.34 - 4.90: 88227 Nonbonded interactions: 217230 Sorted by model distance: nonbonded pdb=" O3' G R 14 " pdb="MG MG D1501 " model vdw 2.116 2.170 nonbonded pdb=" OG1 THR D 161 " pdb=" OE1 GLU D 162 " model vdw 2.176 3.040 nonbonded pdb=" OD1 ASP D 464 " pdb="MG MG D1501 " model vdw 2.187 2.170 nonbonded pdb=" OH TYR D 679 " pdb=" O ILE D 754 " model vdw 2.196 3.040 nonbonded pdb=" OG SER D 977 " pdb=" OG1 THR D 980 " model vdw 2.205 3.040 ... (remaining 217225 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 7 through 158 or resid 170 through 232)) selection = (chain 'B' and resid 7 through 232) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.600 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.340 Check model and map are aligned: 0.060 Set scattering table: 0.050 Process input model: 28.060 Find NCS groups from input model: 0.250 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 31.720 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7440 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 : 0.003 0.110 28014 Z= 0.133 Angle : 0.669 11.339 38147 Z= 0.352 Chirality : 0.044 0.232 4351 Planarity : 0.004 0.054 4731 Dihedral : 15.683 126.237 10973 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 9.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 0.04 % Allowed : 0.43 % Favored : 99.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -0.78 (0.14), residues: 3285 helix: 0.63 (0.15), residues: 1121 sheet: -0.49 (0.27), residues: 378 loop : -1.29 (0.14), residues: 1786 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG E 67 TYR 0.011 0.001 TYR D 679 PHE 0.032 0.001 PHE D 629 TRP 0.013 0.001 TRP D 580 HIS 0.006 0.001 HIS C1313 Details of bonding type rmsd covalent geometry : bond 0.00260 (28008) covalent geometry : angle 0.66794 (38141) hydrogen bonds : bond 0.18632 ( 1123) hydrogen bonds : angle 7.03239 ( 3062) metal coordination : bond 0.04526 ( 6) metal coordination : angle 3.17320 ( 6) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1265 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1264 time to evaluate : 0.832 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 12 ARG cc_start: 0.7819 (ptt-90) cc_final: 0.7138 (ptp90) REVERT: A 17 GLU cc_start: 0.7379 (mt-10) cc_final: 0.7013 (mt-10) REVERT: A 28 LEU cc_start: 0.7856 (mm) cc_final: 0.7151 (tt) REVERT: A 46 ILE cc_start: 0.9089 (mm) cc_final: 0.8842 (mt) REVERT: A 50 SER cc_start: 0.8102 (m) cc_final: 0.7639 (p) REVERT: A 57 THR cc_start: 0.6351 (m) cc_final: 0.3937 (p) REVERT: A 59 VAL cc_start: 0.7726 (t) cc_final: 0.7495 (m) REVERT: A 60 GLU cc_start: 0.5719 (pp20) cc_final: 0.4973 (pp20) REVERT: A 77 ASP cc_start: 0.8045 (t0) cc_final: 0.7713 (t70) REVERT: A 80 GLU cc_start: 0.9165 (mp0) cc_final: 0.8823 (mp0) REVERT: A 102 LEU cc_start: 0.8771 (tp) cc_final: 0.8441 (tt) REVERT: A 115 ILE cc_start: 0.9085 (mt) cc_final: 0.8691 (tp) REVERT: A 126 PRO cc_start: 0.7206 (Cg_exo) cc_final: 0.6903 (Cg_endo) REVERT: A 140 ILE cc_start: 0.8721 (tp) cc_final: 0.8513 (tp) REVERT: A 142 MET cc_start: 0.7532 (tpt) cc_final: 0.7140 (tpt) REVERT: A 145 LYS cc_start: 0.7745 (tmtt) cc_final: 0.6143 (tmtt) REVERT: A 147 GLN cc_start: 0.8473 (pt0) cc_final: 0.7990 (pt0) REVERT: A 180 VAL cc_start: 0.8593 (m) cc_final: 0.8331 (p) REVERT: A 197 ASP cc_start: 0.8411 (t0) cc_final: 0.8199 (t70) REVERT: A 204 GLU cc_start: 0.7210 (tm-30) cc_final: 0.6816 (tm-30) REVERT: A 223 ILE cc_start: 0.8668 (mm) cc_final: 0.8392 (mm) REVERT: B 17 GLU cc_start: 0.8473 (tm-30) cc_final: 0.8189 (tm-30) REVERT: B 29 GLU cc_start: 0.7514 (tp30) cc_final: 0.7086 (pm20) REVERT: B 32 GLU cc_start: 0.7611 (tp30) cc_final: 0.7185 (tm-30) REVERT: B 39 LEU cc_start: 0.9036 (mm) cc_final: 0.8803 (mm) REVERT: B 43 LEU cc_start: 0.9263 (mm) cc_final: 0.9017 (mm) REVERT: B 44 ARG cc_start: 0.8742 (ttm110) cc_final: 0.7678 (ttm110) REVERT: B 76 GLU cc_start: 0.7446 (mp0) cc_final: 0.6518 (mp0) REVERT: B 77 ASP cc_start: 0.8399 (t70) cc_final: 0.8169 (t70) REVERT: B 80 GLU cc_start: 0.8405 (tt0) cc_final: 0.7939 (tt0) REVERT: B 83 LEU cc_start: 0.9000 (tp) cc_final: 0.8796 (tp) REVERT: B 84 ASN cc_start: 0.8602 (t0) cc_final: 0.8269 (t0) REVERT: B 122 GLU cc_start: 0.7850 (tp30) cc_final: 0.7587 (mm-30) REVERT: B 123 ILE cc_start: 0.8661 (mm) cc_final: 0.7845 (tp) REVERT: B 128 HIS cc_start: 0.8084 (t70) cc_final: 0.7772 (t70) REVERT: B 142 MET cc_start: 0.7797 (pmm) cc_final: 0.7195 (pmm) REVERT: B 147 GLN cc_start: 0.7278 (tm-30) cc_final: 0.6696 (tp40) REVERT: B 152 TYR cc_start: 0.8198 (t80) cc_final: 0.7638 (t80) REVERT: B 182 ARG cc_start: 0.8147 (ttt90) cc_final: 0.7941 (ttp80) REVERT: B 185 TYR cc_start: 0.7099 (p90) cc_final: 0.5944 (p90) REVERT: B 195 ARG cc_start: 0.8529 (mmm160) cc_final: 0.8142 (mmm160) REVERT: B 201 LEU cc_start: 0.8481 (tt) cc_final: 0.8250 (tt) REVERT: B 205 MET cc_start: 0.7280 (tmm) cc_final: 0.7033 (tmm) REVERT: B 211 ILE cc_start: 0.7924 (mm) cc_final: 0.7711 (mm) REVERT: B 222 THR cc_start: 0.8718 (m) cc_final: 0.8514 (m) REVERT: B 226 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8372 (mm-30) REVERT: B 231 PHE cc_start: 0.8323 (m-80) cc_final: 0.7889 (m-80) REVERT: C 14 ASP cc_start: 0.6596 (t70) cc_final: 0.6338 (t70) REVERT: C 23 ASP cc_start: 0.8213 (p0) cc_final: 0.7973 (p0) REVERT: C 32 LEU cc_start: 0.9017 (mm) cc_final: 0.8548 (mm) REVERT: C 38 PHE cc_start: 0.7102 (t80) cc_final: 0.6849 (t80) REVERT: C 50 GLU cc_start: 0.7997 (tp30) cc_final: 0.7788 (mp0) REVERT: C 53 PHE cc_start: 0.8540 (m-10) cc_final: 0.8322 (m-10) REVERT: C 67 GLU cc_start: 0.7707 (tt0) cc_final: 0.7433 (tm-30) REVERT: C 84 GLU cc_start: 0.8451 (tp30) cc_final: 0.7966 (tp30) REVERT: C 97 ARG cc_start: 0.8120 (mmt180) cc_final: 0.7523 (mmm-85) REVERT: C 101 ARG cc_start: 0.8072 (ttm-80) cc_final: 0.7604 (ttm-80) REVERT: C 124 MET cc_start: 0.8624 (pmm) cc_final: 0.8341 (pmm) REVERT: C 129 LEU cc_start: 0.7112 (mp) cc_final: 0.5404 (mp) REVERT: C 147 SER cc_start: 0.7430 (m) cc_final: 0.7145 (p) REVERT: C 150 HIS cc_start: 0.8131 (p90) cc_final: 0.7842 (p-80) REVERT: C 151 ARG cc_start: 0.8079 (mtp180) cc_final: 0.7462 (mtp85) REVERT: C 156 PHE cc_start: 0.8293 (m-80) cc_final: 0.7376 (m-80) REVERT: C 191 LYS cc_start: 0.9087 (tptp) cc_final: 0.8237 (tptp) REVERT: C 197 ARG cc_start: 0.6795 (mtp-110) cc_final: 0.6339 (ttp-170) REVERT: C 201 ARG cc_start: 0.7495 (mtt-85) cc_final: 0.7143 (mtt-85) REVERT: C 211 ARG cc_start: 0.8345 (ptp-110) cc_final: 0.7950 (ttm110) REVERT: C 218 GLU cc_start: 0.8431 (mm-30) cc_final: 0.8097 (mt-10) REVERT: C 221 LEU cc_start: 0.9186 (mt) cc_final: 0.8745 (pp) REVERT: C 223 LEU cc_start: 0.8579 (mt) cc_final: 0.8371 (mt) REVERT: C 225 PHE cc_start: 0.8017 (m-80) cc_final: 0.7777 (m-10) REVERT: C 239 MET cc_start: 0.7687 (ppp) cc_final: 0.7390 (pmm) REVERT: C 245 ARG cc_start: 0.8124 (mtm110) cc_final: 0.7808 (mtm180) REVERT: C 275 ARG cc_start: 0.8963 (ttp80) cc_final: 0.8493 (ttp80) REVERT: C 365 GLU cc_start: 0.8805 (tp30) cc_final: 0.8292 (tm-30) REVERT: C 367 TYR cc_start: 0.8870 (t80) cc_final: 0.8509 (t80) REVERT: C 368 ARG cc_start: 0.8741 (ptp90) cc_final: 0.8280 (ptt90) REVERT: C 379 GLU cc_start: 0.8667 (mp0) cc_final: 0.8183 (mp0) REVERT: C 382 GLU cc_start: 0.8647 (mm-30) cc_final: 0.8367 (pt0) REVERT: C 385 PHE cc_start: 0.9080 (t80) cc_final: 0.8543 (t80) REVERT: C 386 GLU cc_start: 0.8634 (mm-30) cc_final: 0.8345 (mm-30) REVERT: C 396 ASP cc_start: 0.7908 (t70) cc_final: 0.7630 (m-30) REVERT: C 402 ARG cc_start: 0.8572 (tpt170) cc_final: 0.8214 (tpt90) REVERT: C 403 MET cc_start: 0.8471 (tmm) cc_final: 0.8257 (tmm) REVERT: C 404 LYS cc_start: 0.9135 (mmmt) cc_final: 0.8806 (mmmt) REVERT: C 406 ASN cc_start: 0.9081 (m-40) cc_final: 0.8493 (m-40) REVERT: C 407 ARG cc_start: 0.8393 (tpp80) cc_final: 0.7552 (tpp80) REVERT: C 425 ILE cc_start: 0.9053 (mm) cc_final: 0.8692 (mm) REVERT: C 429 MET cc_start: 0.9037 (mmp) cc_final: 0.8582 (mpp) REVERT: C 430 LYS cc_start: 0.8858 (mttm) cc_final: 0.8647 (mmtm) REVERT: C 431 LYS cc_start: 0.8837 (tptm) cc_final: 0.8616 (tptt) REVERT: C 439 LYS cc_start: 0.8799 (mptt) cc_final: 0.8524 (tptp) REVERT: C 447 HIS cc_start: 0.7673 (t-90) cc_final: 0.7416 (t70) REVERT: C 455 SER cc_start: 0.6199 (p) cc_final: 0.5241 (m) REVERT: C 463 GLN cc_start: 0.8498 (mm110) cc_final: 0.8215 (mm-40) REVERT: C 469 VAL cc_start: 0.9008 (m) cc_final: 0.8352 (p) REVERT: C 470 ARG cc_start: 0.9247 (mtt180) cc_final: 0.8309 (mmp80) REVERT: C 473 ARG cc_start: 0.9009 (ttm-80) cc_final: 0.8487 (ttp80) REVERT: C 503 LYS cc_start: 0.8238 (ptpp) cc_final: 0.7947 (ptpp) REVERT: C 519 ASN cc_start: 0.6319 (m-40) cc_final: 0.6022 (m-40) REVERT: C 524 ILE cc_start: 0.8847 (tp) cc_final: 0.8241 (tp) REVERT: C 533 LEU cc_start: 0.7971 (mt) cc_final: 0.7670 (mm) REVERT: C 554 HIS cc_start: 0.7953 (m170) cc_final: 0.7335 (m170) REVERT: C 557 ARG cc_start: 0.6646 (mtt90) cc_final: 0.5818 (mmt-90) REVERT: C 568 ASN cc_start: 0.8744 (p0) cc_final: 0.8490 (p0) REVERT: C 574 SER cc_start: 0.7300 (t) cc_final: 0.6846 (p) REVERT: C 575 LEU cc_start: 0.6784 (pt) cc_final: 0.5683 (tt) REVERT: C 578 TYR cc_start: 0.8292 (m-80) cc_final: 0.7952 (m-80) REVERT: C 582 ASN cc_start: 0.8389 (t0) cc_final: 0.7906 (t0) REVERT: C 583 GLU cc_start: 0.8843 (tt0) cc_final: 0.8552 (tm-30) REVERT: C 584 TYR cc_start: 0.8798 (m-80) cc_final: 0.8397 (m-80) REVERT: C 588 GLU cc_start: 0.6785 (pp20) cc_final: 0.2628 (pm20) REVERT: C 589 THR cc_start: 0.8404 (t) cc_final: 0.6438 (m) REVERT: C 591 TYR cc_start: 0.8116 (m-80) cc_final: 0.7013 (m-10) REVERT: C 599 VAL cc_start: 0.8894 (t) cc_final: 0.8618 (p) REVERT: C 600 THR cc_start: 0.8159 (m) cc_final: 0.7948 (t) REVERT: C 606 LEU cc_start: 0.7814 (mm) cc_final: 0.6735 (mm) REVERT: C 628 HIS cc_start: 0.7552 (m90) cc_final: 0.7314 (m-70) REVERT: C 650 VAL cc_start: 0.7957 (m) cc_final: 0.7756 (t) REVERT: C 654 ASP cc_start: 0.7502 (m-30) cc_final: 0.6784 (m-30) REVERT: C 658 GLN cc_start: 0.8910 (mt0) cc_final: 0.7905 (mp10) REVERT: C 661 VAL cc_start: 0.6976 (m) cc_final: 0.6722 (p) REVERT: C 663 VAL cc_start: 0.8494 (m) cc_final: 0.8238 (p) REVERT: C 670 PHE cc_start: 0.7472 (m-10) cc_final: 0.7161 (m-10) REVERT: C 681 MET cc_start: 0.7663 (ptp) cc_final: 0.7189 (ptp) REVERT: C 684 ASN cc_start: 0.7860 (m-40) cc_final: 0.7050 (m-40) REVERT: C 685 MET cc_start: 0.8626 (mmp) cc_final: 0.8044 (mmp) REVERT: C 688 GLN cc_start: 0.8041 (mt0) cc_final: 0.7188 (mm-40) REVERT: C 704 MET cc_start: 0.8928 (ptp) cc_final: 0.8727 (ptp) REVERT: C 728 ASP cc_start: 0.7657 (t0) cc_final: 0.7429 (t70) REVERT: C 730 SER cc_start: 0.8553 (m) cc_final: 0.8274 (t) REVERT: C 740 GLU cc_start: 0.7316 (mt-10) cc_final: 0.6899 (pt0) REVERT: C 751 TYR cc_start: 0.8003 (m-80) cc_final: 0.7481 (m-80) REVERT: C 752 ASN cc_start: 0.8311 (m110) cc_final: 0.8016 (p0) REVERT: C 753 LEU cc_start: 0.8471 (mt) cc_final: 0.8204 (mp) REVERT: C 762 ASN cc_start: 0.7885 (m-40) cc_final: 0.7449 (m-40) REVERT: C 775 GLU cc_start: 0.8211 (pt0) cc_final: 0.7844 (pt0) REVERT: C 779 ARG cc_start: 0.8181 (ttt-90) cc_final: 0.7675 (ttt-90) REVERT: C 800 MET cc_start: 0.7069 (mmp) cc_final: 0.6544 (mmm) REVERT: C 801 ARG cc_start: 0.7407 (ttt90) cc_final: 0.6605 (ttm-80) REVERT: C 811 ASN cc_start: 0.7763 (p0) cc_final: 0.7049 (p0) REVERT: C 832 HIS cc_start: 0.7875 (m-70) cc_final: 0.7492 (m-70) REVERT: C 833 ILE cc_start: 0.7608 (pt) cc_final: 0.7225 (pt) REVERT: C 834 GLN cc_start: 0.6748 (mm-40) cc_final: 0.6346 (mp10) REVERT: C 841 ARG cc_start: 0.8410 (mtt90) cc_final: 0.8145 (mmm160) REVERT: C 851 THR cc_start: 0.7350 (p) cc_final: 0.7048 (t) REVERT: C 859 GLU cc_start: 0.8214 (tp30) cc_final: 0.7716 (tm-30) REVERT: C 886 LYS cc_start: 0.8160 (ttpp) cc_final: 0.7953 (ttpp) REVERT: C 919 ARG cc_start: 0.7625 (mtt180) cc_final: 0.7345 (mmm-85) REVERT: C 924 VAL cc_start: 0.6594 (m) cc_final: 0.6081 (t) REVERT: C 930 ASP cc_start: 0.7683 (t70) cc_final: 0.7437 (p0) REVERT: C 947 GLU cc_start: 0.8708 (mp0) cc_final: 0.7944 (pm20) REVERT: C 948 ILE cc_start: 0.8904 (mt) cc_final: 0.8527 (tt) REVERT: C 949 GLU cc_start: 0.9133 (mt-10) cc_final: 0.8836 (mt-10) REVERT: C 951 MET cc_start: 0.8811 (mmp) cc_final: 0.8409 (mmt) REVERT: C 952 GLN cc_start: 0.8893 (mp10) cc_final: 0.8614 (mp10) REVERT: C 957 LYS cc_start: 0.8934 (mtmt) cc_final: 0.8638 (mtpt) REVERT: C 958 LYS cc_start: 0.9037 (tttm) cc_final: 0.8729 (tmtt) REVERT: C 994 ARG cc_start: 0.7556 (ptp-170) cc_final: 0.7189 (ptp-110) REVERT: C 1019 ASP cc_start: 0.8575 (t0) cc_final: 0.8239 (m-30) REVERT: C 1022 LYS cc_start: 0.8943 (mtpp) cc_final: 0.8573 (mtmt) REVERT: C 1023 HIS cc_start: 0.9105 (m-70) cc_final: 0.8502 (m-70) REVERT: C 1026 GLU cc_start: 0.8638 (mm-30) cc_final: 0.8423 (pt0) REVERT: C 1027 LYS cc_start: 0.8945 (mmtm) cc_final: 0.8406 (mmtm) REVERT: C 1029 LEU cc_start: 0.8791 (tt) cc_final: 0.8573 (tt) REVERT: C 1032 LYS cc_start: 0.9197 (mtmm) cc_final: 0.8672 (mttt) REVERT: C 1034 ARG cc_start: 0.9243 (ttp80) cc_final: 0.9038 (ttp-110) REVERT: C 1051 LYS cc_start: 0.7298 (mmpt) cc_final: 0.6961 (mmmt) REVERT: C 1052 VAL cc_start: 0.8478 (t) cc_final: 0.7965 (t) REVERT: C 1053 TYR cc_start: 0.7878 (m-10) cc_final: 0.7034 (m-10) REVERT: C 1054 LEU cc_start: 0.7486 (tp) cc_final: 0.7243 (tp) REVERT: C 1057 LYS cc_start: 0.8470 (ttmt) cc_final: 0.8087 (ttmm) REVERT: C 1058 ARG cc_start: 0.8246 (mmt180) cc_final: 0.7137 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8265 (ttm110) cc_final: 0.8009 (ttp-110) REVERT: C 1061 GLN cc_start: 0.7247 (pt0) cc_final: 0.6866 (pt0) REVERT: C 1064 ASP cc_start: 0.5625 (m-30) cc_final: 0.5021 (m-30) REVERT: C 1076 ILE cc_start: 0.7943 (pt) cc_final: 0.7675 (pt) REVERT: C 1115 THR cc_start: 0.8809 (m) cc_final: 0.8543 (m) REVERT: C 1116 HIS cc_start: 0.8733 (m90) cc_final: 0.8026 (m90) REVERT: C 1119 MET cc_start: 0.8139 (mmm) cc_final: 0.7521 (mmm) REVERT: C 1127 LYS cc_start: 0.9094 (tptt) cc_final: 0.8784 (ttmm) REVERT: C 1128 ILE cc_start: 0.9064 (mm) cc_final: 0.8845 (mm) REVERT: C 1129 ASN cc_start: 0.8343 (t0) cc_final: 0.8140 (t0) REVERT: C 1131 MET cc_start: 0.8932 (tpt) cc_final: 0.7862 (tpp) REVERT: C 1138 VAL cc_start: 0.9126 (m) cc_final: 0.8844 (p) REVERT: C 1140 LYS cc_start: 0.8756 (mmtm) cc_final: 0.8555 (ptmt) REVERT: C 1144 PHE cc_start: 0.9079 (t80) cc_final: 0.8694 (t80) REVERT: C 1147 ARG cc_start: 0.8792 (mtp180) cc_final: 0.8230 (mtp180) REVERT: C 1151 LEU cc_start: 0.8678 (tp) cc_final: 0.8456 (tp) REVERT: C 1166 ASP cc_start: 0.8906 (m-30) cc_final: 0.8384 (t0) REVERT: C 1167 GLU cc_start: 0.9026 (mp0) cc_final: 0.8541 (mp0) REVERT: C 1170 MET cc_start: 0.8794 (ppp) cc_final: 0.8540 (ppp) REVERT: C 1174 GLU cc_start: 0.8329 (pp20) cc_final: 0.8031 (pp20) REVERT: C 1175 ASN cc_start: 0.8821 (t0) cc_final: 0.8535 (m110) REVERT: C 1177 ARG cc_start: 0.7977 (ptm160) cc_final: 0.7666 (mtm-85) REVERT: C 1180 MET cc_start: 0.7276 (tmm) cc_final: 0.7064 (tmm) REVERT: C 1196 LYS cc_start: 0.8891 (mmtp) cc_final: 0.8497 (mttt) REVERT: C 1198 LEU cc_start: 0.8720 (mm) cc_final: 0.8423 (mm) REVERT: C 1199 LEU cc_start: 0.8755 (mt) cc_final: 0.8107 (pp) REVERT: C 1204 LEU cc_start: 0.8345 (mm) cc_final: 0.8077 (mm) REVERT: C 1210 ILE cc_start: 0.8448 (mt) cc_final: 0.8130 (pt) REVERT: C 1213 TYR cc_start: 0.6785 (m-80) cc_final: 0.6362 (m-80) REVERT: C 1227 VAL cc_start: 0.8352 (m) cc_final: 0.8065 (p) REVERT: C 1232 MET cc_start: 0.6757 (tmm) cc_final: 0.6362 (tmm) REVERT: C 1244 HIS cc_start: 0.7103 (t-90) cc_final: 0.6521 (t-90) REVERT: C 1254 VAL cc_start: 0.8896 (p) cc_final: 0.8556 (m) REVERT: C 1257 GLN cc_start: 0.8532 (mt0) cc_final: 0.7759 (mp10) REVERT: C 1270 PHE cc_start: 0.7380 (m-10) cc_final: 0.6923 (m-10) REVERT: C 1273 MET cc_start: 0.8104 (ptm) cc_final: 0.7764 (ttp) REVERT: C 1279 GLU cc_start: 0.8645 (pt0) cc_final: 0.8103 (pp20) REVERT: C 1289 GLU cc_start: 0.7084 (pm20) cc_final: 0.6483 (pm20) REVERT: C 1290 MET cc_start: 0.8198 (mmp) cc_final: 0.7985 (mmm) REVERT: C 1304 MET cc_start: 0.8695 (ppp) cc_final: 0.8289 (ppp) REVERT: C 1306 LYS cc_start: 0.8538 (ttmm) cc_final: 0.8164 (mmmm) REVERT: C 1307 ASN cc_start: 0.8458 (t0) cc_final: 0.8038 (t0) REVERT: C 1324 ASN cc_start: 0.8580 (m110) cc_final: 0.8176 (m-40) REVERT: C 1326 LEU cc_start: 0.9127 (mt) cc_final: 0.8875 (mm) REVERT: C 1329 GLU cc_start: 0.8959 (mt-10) cc_final: 0.8611 (mt-10) REVERT: C 1335 ILE cc_start: 0.8288 (mp) cc_final: 0.7961 (tp) REVERT: C 1338 GLU cc_start: 0.6548 (pt0) cc_final: 0.6341 (pm20) REVERT: D 18 ASP cc_start: 0.7911 (m-30) cc_final: 0.7328 (m-30) REVERT: D 21 LYS cc_start: 0.7983 (tttm) cc_final: 0.7504 (tptm) REVERT: D 28 ASP cc_start: 0.9206 (m-30) cc_final: 0.8694 (p0) REVERT: D 33 TRP cc_start: 0.7464 (m100) cc_final: 0.7181 (m-10) REVERT: D 50 LYS cc_start: 0.8891 (ttpt) cc_final: 0.8466 (tptt) REVERT: D 57 PHE cc_start: 0.8016 (m-80) cc_final: 0.7498 (m-80) REVERT: D 86 GLU cc_start: 0.8385 (mp0) cc_final: 0.8131 (mp0) REVERT: D 91 GLU cc_start: 0.7827 (tt0) cc_final: 0.7187 (tm-30) REVERT: D 95 THR cc_start: 0.6920 (t) cc_final: 0.6715 (m) REVERT: D 105 ILE cc_start: 0.7822 (pt) cc_final: 0.7292 (pt) REVERT: D 114 ILE cc_start: 0.8831 (tp) cc_final: 0.8612 (pt) REVERT: D 123 ARG cc_start: 0.8325 (mmt-90) cc_final: 0.7807 (mmt-90) REVERT: D 128 LEU cc_start: 0.8993 (mt) cc_final: 0.8752 (mm) REVERT: D 151 MET cc_start: 0.7243 (mmp) cc_final: 0.6877 (mmp) REVERT: D 154 LEU cc_start: 0.8190 (mp) cc_final: 0.7726 (pp) REVERT: D 157 GLN cc_start: 0.9111 (mt0) cc_final: 0.8629 (mp10) REVERT: D 164 GLN cc_start: 0.8973 (mt0) cc_final: 0.8734 (mt0) REVERT: D 167 ASP cc_start: 0.9088 (m-30) cc_final: 0.8882 (m-30) REVERT: D 183 GLU cc_start: 0.8778 (mm-30) cc_final: 0.8179 (mp0) REVERT: D 185 ILE cc_start: 0.9104 (mm) cc_final: 0.8874 (mt) REVERT: D 189 LEU cc_start: 0.8766 (tp) cc_final: 0.8541 (pp) REVERT: D 199 GLU cc_start: 0.9028 (mt-10) cc_final: 0.8517 (pp20) REVERT: D 211 GLU cc_start: 0.7827 (tt0) cc_final: 0.7481 (mm-30) REVERT: D 213 LYS cc_start: 0.8769 (mmmt) cc_final: 0.8326 (ptpt) REVERT: D 215 LYS cc_start: 0.8400 (tppp) cc_final: 0.8120 (mmtt) REVERT: D 216 LYS cc_start: 0.9099 (mtpp) cc_final: 0.8828 (ptpp) REVERT: D 219 LYS cc_start: 0.8514 (mtmt) cc_final: 0.7848 (mtmm) REVERT: D 266 ASN cc_start: 0.8476 (m-40) cc_final: 0.8128 (m110) REVERT: D 278 ARG cc_start: 0.8581 (mtp180) cc_final: 0.7854 (tpp80) REVERT: D 280 LYS cc_start: 0.8363 (mmtm) cc_final: 0.8086 (mmmt) REVERT: D 290 ILE cc_start: 0.8982 (mp) cc_final: 0.8195 (mp) REVERT: D 291 ILE cc_start: 0.8771 (mt) cc_final: 0.8017 (mt) REVERT: D 304 ASP cc_start: 0.8450 (m-30) cc_final: 0.8003 (m-30) REVERT: D 307 LEU cc_start: 0.8433 (tt) cc_final: 0.7135 (tt) REVERT: D 330 MET cc_start: 0.8352 (mpp) cc_final: 0.7885 (mpp) REVERT: D 335 GLN cc_start: 0.8567 (mp10) cc_final: 0.8040 (mp10) REVERT: D 337 ARG cc_start: 0.8053 (mmt-90) cc_final: 0.7432 (mmp80) REVERT: D 339 ARG cc_start: 0.8426 (mtp180) cc_final: 0.8208 (mtm-85) REVERT: D 341 ASN cc_start: 0.7801 (m110) cc_final: 0.7393 (m110) REVERT: D 371 LYS cc_start: 0.8264 (mttt) cc_final: 0.7995 (mtmm) REVERT: D 375 GLU cc_start: 0.8616 (tp30) cc_final: 0.7275 (tm-30) REVERT: D 377 PHE cc_start: 0.8189 (m-80) cc_final: 0.7986 (m-80) REVERT: D 378 LYS cc_start: 0.8799 (tttm) cc_final: 0.8556 (mttm) REVERT: D 395 LYS cc_start: 0.8996 (mmtt) cc_final: 0.8537 (mmmt) REVERT: D 398 LYS cc_start: 0.9021 (ttmt) cc_final: 0.8724 (pttt) REVERT: D 400 MET cc_start: 0.8808 (mtm) cc_final: 0.8501 (mtt) REVERT: D 416 ILE cc_start: 0.8846 (mm) cc_final: 0.8556 (mm) REVERT: D 419 HIS cc_start: 0.8311 (t-90) cc_final: 0.7878 (t-90) REVERT: D 431 ARG cc_start: 0.7826 (ptt180) cc_final: 0.7623 (ptm-80) REVERT: D 437 PHE cc_start: 0.6828 (m-10) cc_final: 0.6374 (m-80) REVERT: D 438 GLU cc_start: 0.7848 (mt-10) cc_final: 0.7422 (tp30) REVERT: D 448 GLN cc_start: 0.6936 (mt0) cc_final: 0.6685 (mm-40) REVERT: D 477 GLN cc_start: 0.8408 (mt0) cc_final: 0.7525 (mm-40) REVERT: D 483 LEU cc_start: 0.7405 (tt) cc_final: 0.6761 (tt) REVERT: D 485 MET cc_start: 0.7407 (mmp) cc_final: 0.6994 (mmm) REVERT: D 491 LEU cc_start: 0.7622 (mt) cc_final: 0.7171 (mt) REVERT: D 497 GLU cc_start: 0.8483 (mt-10) cc_final: 0.8029 (mp0) REVERT: D 521 LYS cc_start: 0.8361 (mtmt) cc_final: 0.7967 (ptmm) REVERT: D 532 GLU cc_start: 0.8464 (mm-30) cc_final: 0.8011 (tt0) REVERT: D 566 LYS cc_start: 0.8365 (tmmt) cc_final: 0.8018 (tptp) REVERT: D 580 TRP cc_start: 0.7797 (t-100) cc_final: 0.7377 (t-100) REVERT: D 583 VAL cc_start: 0.8458 (t) cc_final: 0.8022 (p) REVERT: D 589 TYR cc_start: 0.8267 (t80) cc_final: 0.7077 (t80) REVERT: D 599 LYS cc_start: 0.8995 (mmmt) cc_final: 0.8490 (mmtm) REVERT: D 603 LYS cc_start: 0.9118 (ttpt) cc_final: 0.8917 (ptpt) REVERT: D 608 CYS cc_start: 0.8946 (m) cc_final: 0.8697 (m) REVERT: D 623 GLN cc_start: 0.7865 (mp10) cc_final: 0.7642 (pm20) REVERT: D 624 ILE cc_start: 0.7975 (mt) cc_final: 0.7774 (mt) REVERT: D 626 TYR cc_start: 0.8135 (m-10) cc_final: 0.7750 (m-10) REVERT: D 629 PHE cc_start: 0.8748 (m-80) cc_final: 0.8221 (m-80) REVERT: D 644 MET cc_start: 0.6849 (mpp) cc_final: 0.6566 (mpp) REVERT: D 645 VAL cc_start: 0.8292 (t) cc_final: 0.7832 (p) REVERT: D 656 GLU cc_start: 0.8481 (mm-30) cc_final: 0.8247 (mt-10) REVERT: D 663 GLU cc_start: 0.8857 (tp30) cc_final: 0.8633 (mt-10) REVERT: D 668 PHE cc_start: 0.8182 (t80) cc_final: 0.7858 (t80) REVERT: D 677 GLU cc_start: 0.8607 (tt0) cc_final: 0.8407 (mm-30) REVERT: D 692 ARG cc_start: 0.8988 (ttp-170) cc_final: 0.8707 (mtm110) REVERT: D 695 LYS cc_start: 0.8721 (mmtt) cc_final: 0.8425 (pttt) REVERT: D 697 MET cc_start: 0.8651 (ppp) cc_final: 0.8262 (ppp) REVERT: D 700 ASN cc_start: 0.9052 (t0) cc_final: 0.8757 (t0) REVERT: D 721 SER cc_start: 0.9020 (m) cc_final: 0.8523 (p) REVERT: D 725 MET cc_start: 0.8629 (mtm) cc_final: 0.8428 (mtm) REVERT: D 738 ARG cc_start: 0.8532 (ttm110) cc_final: 0.8211 (ttm110) REVERT: D 759 ILE cc_start: 0.7691 (mp) cc_final: 0.7103 (mm) REVERT: D 773 PHE cc_start: 0.8120 (t80) cc_final: 0.7585 (t80) REVERT: D 788 LEU cc_start: 0.8947 (tt) cc_final: 0.8606 (mt) REVERT: D 863 LEU cc_start: 0.7808 (tp) cc_final: 0.7552 (pp) REVERT: D 867 GLN cc_start: 0.8751 (tm-30) cc_final: 0.8318 (tm-30) REVERT: D 872 LEU cc_start: 0.9097 (tt) cc_final: 0.8881 (mt) REVERT: D 891 ASP cc_start: 0.8053 (p0) cc_final: 0.7846 (p0) REVERT: D 892 PHE cc_start: 0.7859 (m-80) cc_final: 0.7501 (m-80) REVERT: D 902 ASP cc_start: 0.7254 (t0) cc_final: 0.7015 (t0) REVERT: D 917 VAL cc_start: 0.8622 (p) cc_final: 0.7749 (p) REVERT: D 921 GLN cc_start: 0.8524 (mt0) cc_final: 0.8053 (tt0) REVERT: D 922 SER cc_start: 0.8526 (m) cc_final: 0.8264 (p) REVERT: D 925 GLU cc_start: 0.7904 (tm-30) cc_final: 0.7616 (tt0) REVERT: D 929 GLN cc_start: 0.7809 (pm20) cc_final: 0.7592 (pm20) REVERT: D 950 ILE cc_start: 0.8392 (mt) cc_final: 0.8154 (mt) REVERT: D 979 ASN cc_start: 0.8846 (m-40) cc_final: 0.8373 (p0) REVERT: D 1095 MET cc_start: 0.7034 (tpp) cc_final: 0.6765 (tpp) REVERT: D 1144 LEU cc_start: 0.8524 (mt) cc_final: 0.7836 (mt) REVERT: D 1146 GLU cc_start: 0.8195 (tp30) cc_final: 0.7127 (pt0) REVERT: D 1148 ARG cc_start: 0.5960 (ttm-80) cc_final: 0.5635 (mtp85) REVERT: D 1152 GLU cc_start: 0.8575 (tt0) cc_final: 0.8193 (tp30) REVERT: D 1173 ARG cc_start: 0.8251 (ttp80) cc_final: 0.7395 (mmm-85) REVERT: D 1174 ARG cc_start: 0.8258 (ttp-170) cc_final: 0.7785 (tpt170) REVERT: D 1220 ILE cc_start: 0.8801 (mm) cc_final: 0.8575 (mt) REVERT: D 1222 ARG cc_start: 0.7882 (ptt180) cc_final: 0.7419 (tmm-80) REVERT: D 1231 ARG cc_start: 0.8696 (ppt170) cc_final: 0.7779 (ttp80) REVERT: D 1235 ASN cc_start: 0.8298 (m110) cc_final: 0.7641 (m-40) REVERT: D 1236 GLU cc_start: 0.8513 (tp30) cc_final: 0.7826 (tp30) REVERT: D 1238 GLN cc_start: 0.8285 (tp40) cc_final: 0.7501 (tp40) REVERT: D 1243 LEU cc_start: 0.8508 (tp) cc_final: 0.8284 (tp) REVERT: D 1247 LYS cc_start: 0.7859 (tmtt) cc_final: 0.7453 (tptt) REVERT: D 1249 ASN cc_start: 0.8295 (t0) cc_final: 0.7704 (t0) REVERT: D 1259 GLN cc_start: 0.8416 (mm-40) cc_final: 0.8121 (tp40) REVERT: D 1266 ILE cc_start: 0.7953 (mm) cc_final: 0.7699 (mt) REVERT: D 1268 ASN cc_start: 0.7616 (m110) cc_final: 0.7094 (p0) REVERT: D 1274 PHE cc_start: 0.8746 (m-80) cc_final: 0.8244 (m-80) REVERT: D 1281 GLU cc_start: 0.8621 (tm-30) cc_final: 0.7894 (tm-30) REVERT: D 1282 TYR cc_start: 0.8437 (t80) cc_final: 0.8167 (t80) REVERT: D 1283 SER cc_start: 0.8942 (t) cc_final: 0.8494 (p) REVERT: D 1286 LYS cc_start: 0.9103 (ttpt) cc_final: 0.8889 (ttpp) REVERT: D 1298 VAL cc_start: 0.7685 (m) cc_final: 0.7051 (t) REVERT: D 1302 TYR cc_start: 0.8391 (p90) cc_final: 0.7841 (p90) REVERT: D 1314 LEU cc_start: 0.8573 (mt) cc_final: 0.8338 (mt) REVERT: D 1324 SER cc_start: 0.8341 (t) cc_final: 0.8126 (p) REVERT: D 1340 LYS cc_start: 0.7272 (ttmt) cc_final: 0.6987 (mtmm) REVERT: D 1363 TYR cc_start: 0.7838 (t80) cc_final: 0.7633 (t80) REVERT: D 1365 TYR cc_start: 0.8697 (t80) cc_final: 0.8286 (t80) REVERT: E 19 LEU cc_start: 0.8389 (mm) cc_final: 0.7994 (mm) REVERT: E 25 ARG cc_start: 0.8492 (ptm160) cc_final: 0.8290 (ptm160) REVERT: E 26 ARG cc_start: 0.8588 (tpt90) cc_final: 0.8032 (tpm170) REVERT: E 37 PRO cc_start: 0.7774 (Cg_endo) cc_final: 0.7573 (Cg_exo) REVERT: E 52 ARG cc_start: 0.8482 (ttp-170) cc_final: 0.8075 (ptm160) REVERT: E 72 GLN cc_start: 0.8966 (tm-30) cc_final: 0.8702 (tm-30) REVERT: G 1 MET cc_start: 0.6279 (ppp) cc_final: 0.6060 (ppp) REVERT: G 10 TYR cc_start: 0.6708 (m-80) cc_final: 0.4872 (m-80) REVERT: G 15 PHE cc_start: 0.8105 (m-10) cc_final: 0.7745 (m-80) REVERT: G 45 PRO cc_start: 0.7364 (Cg_exo) cc_final: 0.6845 (Cg_endo) REVERT: G 75 MET cc_start: 0.5901 (mpp) cc_final: 0.4582 (mpp) REVERT: G 106 LYS cc_start: 0.9207 (tptt) cc_final: 0.8940 (tptt) REVERT: G 108 VAL cc_start: 0.8766 (t) cc_final: 0.8555 (t) REVERT: G 114 ARG cc_start: 0.8412 (ttp80) cc_final: 0.7893 (tmm160) outliers start: 1 outliers final: 0 residues processed: 1265 average time/residue: 0.2130 time to fit residues: 397.7487 Evaluate side-chains 1086 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1086 time to evaluate : 0.815 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 197 optimal weight: 7.9990 chunk 215 optimal weight: 0.7980 chunk 20 optimal weight: 5.9990 chunk 132 optimal weight: 2.9990 chunk 261 optimal weight: 0.0060 chunk 248 optimal weight: 0.4980 chunk 207 optimal weight: 9.9990 chunk 155 optimal weight: 4.9990 chunk 244 optimal weight: 0.9980 chunk 183 optimal weight: 6.9990 chunk 298 optimal weight: 4.9990 overall best weight: 1.0598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 HIS A 37 HIS B 37 HIS B 66 HIS C 193 ASN ** C 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 343 HIS C 437 ASN C 450 ASN C 517 GLN C 526 HIS C 580 GLN C 799 ASN C 824 GLN C1220 GLN ** C1312 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 907 HIS D1044 GLN D1366 HIS G 33 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3719 r_free = 0.3719 target = 0.117125 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3324 r_free = 0.3324 target = 0.091416 restraints weight = 71088.620| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3386 r_free = 0.3386 target = 0.095205 restraints weight = 40972.088| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.097929 restraints weight = 27144.490| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3459 r_free = 0.3459 target = 0.099912 restraints weight = 19588.797| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3481 r_free = 0.3481 target = 0.101357 restraints weight = 15110.250| |-----------------------------------------------------------------------------| r_work (final): 0.3452 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7447 moved from start: 0.2552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 28014 Z= 0.140 Angle : 0.639 14.694 38147 Z= 0.333 Chirality : 0.043 0.211 4351 Planarity : 0.004 0.057 4731 Dihedral : 15.296 123.903 4488 Min Nonbonded Distance : 1.920 Molprobity Statistics. All-atom Clashscore : 12.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.81 % Favored : 95.19 % Rotamer: Outliers : 0.32 % Allowed : 4.90 % Favored : 94.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -0.58 (0.15), residues: 3285 helix: 0.87 (0.16), residues: 1145 sheet: -0.50 (0.27), residues: 389 loop : -1.23 (0.15), residues: 1751 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 150 TYR 0.020 0.001 TYR D 679 PHE 0.022 0.001 PHE A 231 TRP 0.012 0.001 TRP D 115 HIS 0.009 0.001 HIS D 907 Details of bonding type rmsd covalent geometry : bond 0.00289 (28008) covalent geometry : angle 0.63854 (38141) hydrogen bonds : bond 0.04413 ( 1123) hydrogen bonds : angle 5.32743 ( 3062) metal coordination : bond 0.00484 ( 6) metal coordination : angle 2.75320 ( 6) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1192 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 1183 time to evaluate : 1.072 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 GLU cc_start: 0.7270 (mt-10) cc_final: 0.6807 (mt-10) REVERT: A 23 HIS cc_start: 0.7935 (p-80) cc_final: 0.7699 (p-80) REVERT: A 28 LEU cc_start: 0.7962 (mm) cc_final: 0.7605 (pp) REVERT: A 43 LEU cc_start: 0.8508 (mm) cc_final: 0.8122 (mm) REVERT: A 46 ILE cc_start: 0.9087 (mm) cc_final: 0.8879 (mt) REVERT: A 47 LEU cc_start: 0.8848 (mm) cc_final: 0.8580 (mm) REVERT: A 50 SER cc_start: 0.8232 (m) cc_final: 0.7677 (p) REVERT: A 57 THR cc_start: 0.6312 (m) cc_final: 0.5016 (p) REVERT: A 59 VAL cc_start: 0.7632 (t) cc_final: 0.7330 (m) REVERT: A 77 ASP cc_start: 0.7870 (t0) cc_final: 0.7423 (t70) REVERT: A 80 GLU cc_start: 0.9007 (mp0) cc_final: 0.8656 (mp0) REVERT: A 81 ILE cc_start: 0.9135 (mm) cc_final: 0.8887 (mm) REVERT: A 116 THR cc_start: 0.8302 (m) cc_final: 0.7993 (t) REVERT: A 145 LYS cc_start: 0.7569 (tmtt) cc_final: 0.6021 (tmtt) REVERT: A 147 GLN cc_start: 0.8244 (pt0) cc_final: 0.7744 (pt0) REVERT: A 150 ARG cc_start: 0.8173 (ptp-170) cc_final: 0.7656 (ptp-170) REVERT: A 180 VAL cc_start: 0.8670 (m) cc_final: 0.8401 (p) REVERT: A 188 GLU cc_start: 0.8827 (pp20) cc_final: 0.8527 (pp20) REVERT: A 196 THR cc_start: 0.8147 (p) cc_final: 0.7909 (p) REVERT: A 204 GLU cc_start: 0.7000 (tm-30) cc_final: 0.6256 (tm-30) REVERT: A 211 ILE cc_start: 0.8071 (mm) cc_final: 0.7780 (mm) REVERT: A 224 LEU cc_start: 0.9047 (tt) cc_final: 0.8830 (tp) REVERT: B 43 LEU cc_start: 0.9189 (mm) cc_final: 0.8972 (mm) REVERT: B 44 ARG cc_start: 0.8634 (ttm110) cc_final: 0.7415 (ttm110) REVERT: B 76 GLU cc_start: 0.7278 (mp0) cc_final: 0.6759 (pm20) REVERT: B 80 GLU cc_start: 0.8433 (tt0) cc_final: 0.8017 (tt0) REVERT: B 83 LEU cc_start: 0.8970 (tp) cc_final: 0.8734 (tp) REVERT: B 84 ASN cc_start: 0.8494 (t0) cc_final: 0.8234 (t0) REVERT: B 128 HIS cc_start: 0.8075 (t70) cc_final: 0.7856 (t70) REVERT: B 143 ARG cc_start: 0.8250 (mpp-170) cc_final: 0.7919 (mpp-170) REVERT: B 148 ARG cc_start: 0.7858 (ttm-80) cc_final: 0.7262 (ttp-110) REVERT: B 152 TYR cc_start: 0.8048 (t80) cc_final: 0.7510 (t80) REVERT: B 185 TYR cc_start: 0.6995 (p90) cc_final: 0.6018 (p90) REVERT: B 194 GLN cc_start: 0.8171 (pm20) cc_final: 0.7654 (pm20) REVERT: B 217 ILE cc_start: 0.8517 (mm) cc_final: 0.8250 (mt) REVERT: B 226 GLU cc_start: 0.8632 (mm-30) cc_final: 0.8345 (mm-30) REVERT: B 231 PHE cc_start: 0.8277 (m-80) cc_final: 0.7785 (m-80) REVERT: C 7 GLU cc_start: 0.8393 (mt-10) cc_final: 0.8141 (mt-10) REVERT: C 11 ILE cc_start: 0.8389 (tp) cc_final: 0.7814 (pt) REVERT: C 12 ARG cc_start: 0.7445 (ttm-80) cc_final: 0.7153 (ttt90) REVERT: C 13 LYS cc_start: 0.8114 (tptp) cc_final: 0.7840 (tptp) REVERT: C 17 LYS cc_start: 0.8264 (mppt) cc_final: 0.7831 (mmmt) REVERT: C 37 LYS cc_start: 0.7711 (mtpp) cc_final: 0.7113 (mmtm) REVERT: C 38 PHE cc_start: 0.7310 (t80) cc_final: 0.7068 (t80) REVERT: C 84 GLU cc_start: 0.8126 (tp30) cc_final: 0.7648 (tp30) REVERT: C 129 LEU cc_start: 0.7149 (mp) cc_final: 0.5541 (mp) REVERT: C 148 GLN cc_start: 0.7927 (tt0) cc_final: 0.7608 (tt0) REVERT: C 150 HIS cc_start: 0.8123 (p90) cc_final: 0.7462 (p-80) REVERT: C 151 ARG cc_start: 0.8184 (mtp180) cc_final: 0.7969 (mtp180) REVERT: C 156 PHE cc_start: 0.7712 (m-80) cc_final: 0.6938 (m-80) REVERT: C 172 TYR cc_start: 0.8005 (m-80) cc_final: 0.7764 (m-80) REVERT: C 191 LYS cc_start: 0.8993 (tptp) cc_final: 0.8265 (tptp) REVERT: C 194 LEU cc_start: 0.8828 (mp) cc_final: 0.8568 (mm) REVERT: C 197 ARG cc_start: 0.6162 (mtp-110) cc_final: 0.5756 (ttp-170) REVERT: C 205 PRO cc_start: 0.8363 (Cg_exo) cc_final: 0.8104 (Cg_endo) REVERT: C 218 GLU cc_start: 0.8391 (mm-30) cc_final: 0.8095 (mt-10) REVERT: C 221 LEU cc_start: 0.8890 (mt) cc_final: 0.8637 (pp) REVERT: C 239 MET cc_start: 0.7520 (ppp) cc_final: 0.7126 (pmm) REVERT: C 245 ARG cc_start: 0.7782 (mtm110) cc_final: 0.7472 (mtm180) REVERT: C 291 TYR cc_start: 0.8353 (t80) cc_final: 0.8092 (t80) REVERT: C 365 GLU cc_start: 0.8388 (tp30) cc_final: 0.6767 (tm-30) REVERT: C 367 TYR cc_start: 0.8555 (t80) cc_final: 0.8134 (t80) REVERT: C 368 ARG cc_start: 0.8686 (ptp90) cc_final: 0.8225 (ptt90) REVERT: C 379 GLU cc_start: 0.8385 (mp0) cc_final: 0.8175 (mp0) REVERT: C 382 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8361 (pt0) REVERT: C 385 PHE cc_start: 0.8850 (t80) cc_final: 0.8242 (t80) REVERT: C 386 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8228 (mm-30) REVERT: C 396 ASP cc_start: 0.7700 (t70) cc_final: 0.7223 (m-30) REVERT: C 403 MET cc_start: 0.8434 (tmm) cc_final: 0.8032 (tmm) REVERT: C 404 LYS cc_start: 0.9153 (mmmt) cc_final: 0.8848 (mmmt) REVERT: C 406 ASN cc_start: 0.9124 (m-40) cc_final: 0.8769 (m-40) REVERT: C 407 ARG cc_start: 0.8296 (tpp80) cc_final: 0.7166 (tpp80) REVERT: C 429 MET cc_start: 0.8829 (mmp) cc_final: 0.8380 (mmm) REVERT: C 436 ARG cc_start: 0.8908 (tpt90) cc_final: 0.8518 (tpt-90) REVERT: C 439 LYS cc_start: 0.8873 (mptt) cc_final: 0.8497 (mmtm) REVERT: C 447 HIS cc_start: 0.7986 (t-90) cc_final: 0.7633 (t70) REVERT: C 452 ARG cc_start: 0.7118 (ttt-90) cc_final: 0.6837 (ttt90) REVERT: C 454 ARG cc_start: 0.7744 (mtt-85) cc_final: 0.6660 (tpp80) REVERT: C 458 GLU cc_start: 0.8413 (mt-10) cc_final: 0.7644 (mt-10) REVERT: C 462 ASN cc_start: 0.8923 (m110) cc_final: 0.8464 (m-40) REVERT: C 463 GLN cc_start: 0.8533 (mm110) cc_final: 0.8155 (mm-40) REVERT: C 469 VAL cc_start: 0.8914 (m) cc_final: 0.8087 (p) REVERT: C 470 ARG cc_start: 0.9107 (mtt180) cc_final: 0.8286 (mmp80) REVERT: C 472 GLU cc_start: 0.8163 (pp20) cc_final: 0.7856 (pp20) REVERT: C 473 ARG cc_start: 0.8775 (ttm-80) cc_final: 0.8330 (ttp80) REVERT: C 477 GLU cc_start: 0.8482 (tm-30) cc_final: 0.8229 (tm-30) REVERT: C 488 MET cc_start: 0.7342 (tpt) cc_final: 0.6742 (tpt) REVERT: C 490 GLN cc_start: 0.8432 (tm-30) cc_final: 0.8147 (pm20) REVERT: C 498 ILE cc_start: 0.9275 (pt) cc_final: 0.8884 (tp) REVERT: C 506 PHE cc_start: 0.8405 (m-80) cc_final: 0.8120 (m-10) REVERT: C 510 GLN cc_start: 0.7623 (tp40) cc_final: 0.7341 (tp40) REVERT: C 515 MET cc_start: 0.6020 (ppp) cc_final: 0.5701 (ppp) REVERT: C 524 ILE cc_start: 0.8658 (tp) cc_final: 0.8293 (tp) REVERT: C 533 LEU cc_start: 0.8111 (mt) cc_final: 0.7564 (pt) REVERT: C 551 HIS cc_start: 0.7607 (t-90) cc_final: 0.6851 (t-90) REVERT: C 554 HIS cc_start: 0.7790 (m170) cc_final: 0.7355 (m170) REVERT: C 557 ARG cc_start: 0.6922 (mtt90) cc_final: 0.6259 (mmt90) REVERT: C 568 ASN cc_start: 0.8830 (p0) cc_final: 0.8592 (p0) REVERT: C 578 TYR cc_start: 0.8171 (m-80) cc_final: 0.7334 (m-10) REVERT: C 582 ASN cc_start: 0.8490 (t0) cc_final: 0.7923 (t0) REVERT: C 584 TYR cc_start: 0.8608 (m-80) cc_final: 0.8092 (m-80) REVERT: C 588 GLU cc_start: 0.6501 (pp20) cc_final: 0.2506 (pm20) REVERT: C 589 THR cc_start: 0.8352 (t) cc_final: 0.7121 (m) REVERT: C 591 TYR cc_start: 0.8111 (m-80) cc_final: 0.7350 (m-10) REVERT: C 592 ARG cc_start: 0.7964 (ttt180) cc_final: 0.7145 (ttt-90) REVERT: C 593 LYS cc_start: 0.8606 (tptt) cc_final: 0.8219 (tppt) REVERT: C 599 VAL cc_start: 0.8986 (t) cc_final: 0.8200 (p) REVERT: C 600 THR cc_start: 0.8612 (m) cc_final: 0.8145 (t) REVERT: C 606 LEU cc_start: 0.7930 (mm) cc_final: 0.7104 (mm) REVERT: C 654 ASP cc_start: 0.7426 (m-30) cc_final: 0.6854 (m-30) REVERT: C 658 GLN cc_start: 0.8860 (mt0) cc_final: 0.7830 (mp10) REVERT: C 661 VAL cc_start: 0.7483 (m) cc_final: 0.7191 (p) REVERT: C 672 GLU cc_start: 0.8129 (pm20) cc_final: 0.7745 (pm20) REVERT: C 684 ASN cc_start: 0.7627 (m-40) cc_final: 0.7354 (m-40) REVERT: C 685 MET cc_start: 0.8277 (mmp) cc_final: 0.7851 (mmp) REVERT: C 711 ASP cc_start: 0.7801 (p0) cc_final: 0.7443 (p0) REVERT: C 717 VAL cc_start: 0.8283 (t) cc_final: 0.7919 (p) REVERT: C 728 ASP cc_start: 0.7941 (t0) cc_final: 0.7493 (t70) REVERT: C 733 VAL cc_start: 0.8628 (p) cc_final: 0.8347 (m) REVERT: C 735 LYS cc_start: 0.9166 (tppt) cc_final: 0.8946 (tppt) REVERT: C 749 ASP cc_start: 0.6890 (t0) cc_final: 0.6515 (t0) REVERT: C 751 TYR cc_start: 0.7148 (m-80) cc_final: 0.6768 (m-80) REVERT: C 752 ASN cc_start: 0.8532 (m110) cc_final: 0.8152 (t0) REVERT: C 762 ASN cc_start: 0.8241 (m-40) cc_final: 0.7856 (m-40) REVERT: C 765 ILE cc_start: 0.7677 (mm) cc_final: 0.7379 (mp) REVERT: C 775 GLU cc_start: 0.7869 (pt0) cc_final: 0.7578 (pt0) REVERT: C 781 ASP cc_start: 0.6047 (t0) cc_final: 0.5650 (t0) REVERT: C 807 TRP cc_start: 0.8376 (t60) cc_final: 0.8100 (t-100) REVERT: C 832 HIS cc_start: 0.8228 (m-70) cc_final: 0.7970 (m-70) REVERT: C 834 GLN cc_start: 0.6955 (mm-40) cc_final: 0.6318 (mp10) REVERT: C 841 ARG cc_start: 0.8027 (mtt90) cc_final: 0.7822 (mmm160) REVERT: C 851 THR cc_start: 0.6903 (p) cc_final: 0.6609 (t) REVERT: C 859 GLU cc_start: 0.7620 (tp30) cc_final: 0.7249 (tm-30) REVERT: C 924 VAL cc_start: 0.6004 (m) cc_final: 0.5372 (t) REVERT: C 930 ASP cc_start: 0.7733 (t70) cc_final: 0.7474 (p0) REVERT: C 932 GLN cc_start: 0.8096 (tp-100) cc_final: 0.7472 (tm-30) REVERT: C 934 PHE cc_start: 0.7824 (m-80) cc_final: 0.6677 (m-80) REVERT: C 943 LYS cc_start: 0.8462 (tppt) cc_final: 0.8188 (tppt) REVERT: C 948 ILE cc_start: 0.8887 (mt) cc_final: 0.8532 (tt) REVERT: C 951 MET cc_start: 0.8777 (mmp) cc_final: 0.8123 (mmm) REVERT: C 952 GLN cc_start: 0.8702 (mp10) cc_final: 0.8483 (mp10) REVERT: C 954 LYS cc_start: 0.8957 (tptp) cc_final: 0.8196 (tppt) REVERT: C 955 GLN cc_start: 0.9167 (mt0) cc_final: 0.8536 (mp10) REVERT: C 957 LYS cc_start: 0.8995 (mtmt) cc_final: 0.8460 (mtpt) REVERT: C 958 LYS cc_start: 0.9179 (tttm) cc_final: 0.8847 (pttt) REVERT: C 960 LEU cc_start: 0.8651 (mp) cc_final: 0.8024 (pp) REVERT: C 964 LEU cc_start: 0.9093 (tp) cc_final: 0.8847 (tp) REVERT: C 994 ARG cc_start: 0.7949 (ptp-170) cc_final: 0.7686 (ttp80) REVERT: C 1022 LYS cc_start: 0.9089 (mtpp) cc_final: 0.8333 (mtmm) REVERT: C 1025 PHE cc_start: 0.8243 (t80) cc_final: 0.7967 (t80) REVERT: C 1026 GLU cc_start: 0.8837 (mm-30) cc_final: 0.8266 (mm-30) REVERT: C 1027 LYS cc_start: 0.9195 (mmtm) cc_final: 0.8400 (mttt) REVERT: C 1030 GLU cc_start: 0.8728 (mt-10) cc_final: 0.8285 (pt0) REVERT: C 1032 LYS cc_start: 0.9053 (mtmm) cc_final: 0.8617 (mttt) REVERT: C 1033 ARG cc_start: 0.8783 (ptt90) cc_final: 0.8446 (ptt90) REVERT: C 1051 LYS cc_start: 0.7691 (mmpt) cc_final: 0.7367 (mmpt) REVERT: C 1057 LYS cc_start: 0.8616 (ttmt) cc_final: 0.8337 (ttmm) REVERT: C 1058 ARG cc_start: 0.8163 (mmt180) cc_final: 0.7399 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8253 (ttm110) cc_final: 0.8047 (ttp-110) REVERT: C 1061 GLN cc_start: 0.7812 (pt0) cc_final: 0.7189 (pt0) REVERT: C 1064 ASP cc_start: 0.5891 (m-30) cc_final: 0.5234 (m-30) REVERT: C 1076 ILE cc_start: 0.8335 (pt) cc_final: 0.8108 (pt) REVERT: C 1085 MET cc_start: 0.7656 (mmp) cc_final: 0.7396 (mmm) REVERT: C 1090 ASN cc_start: 0.7954 (p0) cc_final: 0.7740 (p0) REVERT: C 1115 THR cc_start: 0.8756 (m) cc_final: 0.8534 (m) REVERT: C 1116 HIS cc_start: 0.8600 (m90) cc_final: 0.7895 (m90) REVERT: C 1119 MET cc_start: 0.8134 (mmm) cc_final: 0.7396 (mmm) REVERT: C 1128 ILE cc_start: 0.9105 (mm) cc_final: 0.8732 (pt) REVERT: C 1131 MET cc_start: 0.8635 (tpt) cc_final: 0.7882 (tpp) REVERT: C 1138 VAL cc_start: 0.9132 (m) cc_final: 0.8698 (p) REVERT: C 1144 PHE cc_start: 0.8933 (t80) cc_final: 0.8673 (t80) REVERT: C 1154 ASP cc_start: 0.7791 (p0) cc_final: 0.7507 (p0) REVERT: C 1166 ASP cc_start: 0.8853 (m-30) cc_final: 0.8316 (t0) REVERT: C 1167 GLU cc_start: 0.9037 (mp0) cc_final: 0.8579 (pm20) REVERT: C 1168 GLU cc_start: 0.8308 (mp0) cc_final: 0.7666 (mp0) REVERT: C 1174 GLU cc_start: 0.8140 (pp20) cc_final: 0.7629 (pp20) REVERT: C 1175 ASN cc_start: 0.8663 (t0) cc_final: 0.8405 (m110) REVERT: C 1186 VAL cc_start: 0.7758 (t) cc_final: 0.7210 (t) REVERT: C 1196 LYS cc_start: 0.8843 (mmtp) cc_final: 0.8449 (mttt) REVERT: C 1198 LEU cc_start: 0.8686 (mm) cc_final: 0.8447 (mm) REVERT: C 1199 LEU cc_start: 0.8674 (mt) cc_final: 0.8152 (pp) REVERT: C 1204 LEU cc_start: 0.8520 (mm) cc_final: 0.8250 (mm) REVERT: C 1210 ILE cc_start: 0.8440 (mt) cc_final: 0.8202 (pt) REVERT: C 1227 VAL cc_start: 0.8421 (m) cc_final: 0.8115 (p) REVERT: C 1232 MET cc_start: 0.6915 (tmm) cc_final: 0.6645 (tmm) REVERT: C 1254 VAL cc_start: 0.8991 (p) cc_final: 0.8686 (m) REVERT: C 1257 GLN cc_start: 0.8620 (mt0) cc_final: 0.8380 (mt0) REVERT: C 1269 ARG cc_start: 0.6221 (tmm160) cc_final: 0.5955 (tmm160) REVERT: C 1270 PHE cc_start: 0.7049 (m-10) cc_final: 0.6729 (m-80) REVERT: C 1273 MET cc_start: 0.8177 (ptm) cc_final: 0.7818 (mtm) REVERT: C 1275 VAL cc_start: 0.8679 (t) cc_final: 0.8448 (t) REVERT: C 1285 TYR cc_start: 0.8362 (m-80) cc_final: 0.7983 (m-80) REVERT: C 1289 GLU cc_start: 0.6455 (OUTLIER) cc_final: 0.6049 (pm20) REVERT: C 1290 MET cc_start: 0.7828 (mmp) cc_final: 0.7330 (mmm) REVERT: C 1304 MET cc_start: 0.8457 (ppp) cc_final: 0.8211 (ppp) REVERT: C 1306 LYS cc_start: 0.8504 (ttmm) cc_final: 0.8189 (mmmm) REVERT: C 1307 ASN cc_start: 0.8330 (t0) cc_final: 0.7865 (t0) REVERT: C 1324 ASN cc_start: 0.8788 (m110) cc_final: 0.8391 (m110) REVERT: C 1329 GLU cc_start: 0.8895 (mt-10) cc_final: 0.8379 (mt-10) REVERT: C 1338 GLU cc_start: 0.6884 (pt0) cc_final: 0.6639 (pm20) REVERT: D 18 ASP cc_start: 0.7850 (m-30) cc_final: 0.7197 (m-30) REVERT: D 21 LYS cc_start: 0.8212 (tttm) cc_final: 0.7532 (tptt) REVERT: D 29 MET cc_start: 0.9174 (mtm) cc_final: 0.8655 (mtm) REVERT: D 39 LYS cc_start: 0.8515 (mptt) cc_final: 0.8305 (mptt) REVERT: D 50 LYS cc_start: 0.8830 (ttpt) cc_final: 0.8447 (tptt) REVERT: D 57 PHE cc_start: 0.8098 (m-80) cc_final: 0.7707 (m-80) REVERT: D 68 TYR cc_start: 0.8056 (m-80) cc_final: 0.7741 (m-10) REVERT: D 91 GLU cc_start: 0.7770 (tt0) cc_final: 0.7446 (tm-30) REVERT: D 126 LEU cc_start: 0.8903 (mm) cc_final: 0.8636 (pp) REVERT: D 128 LEU cc_start: 0.8960 (mt) cc_final: 0.8593 (mm) REVERT: D 137 ARG cc_start: 0.8716 (mtm-85) cc_final: 0.8232 (mtt-85) REVERT: D 151 MET cc_start: 0.6721 (mmp) cc_final: 0.6370 (mmp) REVERT: D 154 LEU cc_start: 0.8169 (mp) cc_final: 0.7810 (pp) REVERT: D 156 ARG cc_start: 0.8471 (ttp80) cc_final: 0.8023 (tpt90) REVERT: D 159 ILE cc_start: 0.8172 (mp) cc_final: 0.7748 (tp) REVERT: D 164 GLN cc_start: 0.8926 (mt0) cc_final: 0.8626 (mt0) REVERT: D 167 ASP cc_start: 0.8902 (m-30) cc_final: 0.8694 (m-30) REVERT: D 179 LYS cc_start: 0.6120 (mttt) cc_final: 0.5480 (mtpp) REVERT: D 183 GLU cc_start: 0.8502 (mm-30) cc_final: 0.8287 (mp0) REVERT: D 186 GLN cc_start: 0.8763 (pt0) cc_final: 0.8543 (pt0) REVERT: D 189 LEU cc_start: 0.8865 (tp) cc_final: 0.8607 (pp) REVERT: D 198 CYS cc_start: 0.8505 (m) cc_final: 0.8227 (p) REVERT: D 199 GLU cc_start: 0.8769 (mt-10) cc_final: 0.8546 (pp20) REVERT: D 202 ARG cc_start: 0.8532 (ptp90) cc_final: 0.8156 (ptt-90) REVERT: D 215 LYS cc_start: 0.8358 (tppp) cc_final: 0.8064 (mmtm) REVERT: D 216 LYS cc_start: 0.9109 (mtpp) cc_final: 0.8710 (mmmt) REVERT: D 250 ARG cc_start: 0.8060 (pmt170) cc_final: 0.7855 (ptt-90) REVERT: D 266 ASN cc_start: 0.8335 (m-40) cc_final: 0.8032 (m-40) REVERT: D 278 ARG cc_start: 0.8546 (mtp180) cc_final: 0.8292 (mmm160) REVERT: D 280 LYS cc_start: 0.8681 (mmtm) cc_final: 0.8128 (mmmt) REVERT: D 293 ARG cc_start: 0.8632 (mtm-85) cc_final: 0.8229 (mtm180) REVERT: D 294 ASN cc_start: 0.8750 (m110) cc_final: 0.8033 (m110) REVERT: D 298 MET cc_start: 0.8367 (mmp) cc_final: 0.7867 (mmp) REVERT: D 304 ASP cc_start: 0.8285 (m-30) cc_final: 0.7886 (m-30) REVERT: D 308 ASP cc_start: 0.7592 (m-30) cc_final: 0.7091 (t0) REVERT: D 325 LYS cc_start: 0.8300 (mttt) cc_final: 0.8031 (mttt) REVERT: D 334 LYS cc_start: 0.8031 (mtpp) cc_final: 0.7558 (mmtp) REVERT: D 335 GLN cc_start: 0.8671 (mp10) cc_final: 0.8229 (mp10) REVERT: D 337 ARG cc_start: 0.8188 (mmt-90) cc_final: 0.7708 (mmp80) REVERT: D 339 ARG cc_start: 0.8283 (mtp180) cc_final: 0.7549 (mtm-85) REVERT: D 340 GLN cc_start: 0.8236 (tp40) cc_final: 0.8017 (tp40) REVERT: D 342 LEU cc_start: 0.8310 (tp) cc_final: 0.7921 (mt) REVERT: D 345 LYS cc_start: 0.7732 (pttm) cc_final: 0.7202 (ptpt) REVERT: D 361 LEU cc_start: 0.8722 (mt) cc_final: 0.8166 (pt) REVERT: D 371 LYS cc_start: 0.8384 (mttt) cc_final: 0.8089 (mtmm) REVERT: D 375 GLU cc_start: 0.8624 (tp30) cc_final: 0.7561 (tm-30) REVERT: D 378 LYS cc_start: 0.8848 (tttm) cc_final: 0.8634 (mttm) REVERT: D 387 LEU cc_start: 0.8642 (tp) cc_final: 0.8281 (tp) REVERT: D 388 ARG cc_start: 0.8143 (mmm160) cc_final: 0.7854 (mmp80) REVERT: D 395 LYS cc_start: 0.9064 (mmtt) cc_final: 0.8549 (mmmt) REVERT: D 398 LYS cc_start: 0.8962 (ttmt) cc_final: 0.8666 (pttt) REVERT: D 400 MET cc_start: 0.9085 (mtm) cc_final: 0.8272 (mtt) REVERT: D 402 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8307 (mm-30) REVERT: D 407 VAL cc_start: 0.8352 (m) cc_final: 0.8128 (p) REVERT: D 431 ARG cc_start: 0.7860 (ptt180) cc_final: 0.7631 (ptm-80) REVERT: D 437 PHE cc_start: 0.7030 (m-10) cc_final: 0.6649 (m-80) REVERT: D 438 GLU cc_start: 0.8158 (mt-10) cc_final: 0.7445 (mm-30) REVERT: D 475 GLU cc_start: 0.7078 (tm-30) cc_final: 0.6202 (tm-30) REVERT: D 477 GLN cc_start: 0.8421 (mt0) cc_final: 0.7378 (mm-40) REVERT: D 483 LEU cc_start: 0.7998 (tt) cc_final: 0.7159 (tt) REVERT: D 491 LEU cc_start: 0.7579 (mt) cc_final: 0.7155 (mt) REVERT: D 497 GLU cc_start: 0.8263 (mt-10) cc_final: 0.8015 (mp0) REVERT: D 513 MET cc_start: 0.7483 (tmm) cc_final: 0.7277 (tmm) REVERT: D 521 LYS cc_start: 0.8416 (mtmt) cc_final: 0.8211 (pttm) REVERT: D 532 GLU cc_start: 0.8303 (mm-30) cc_final: 0.7739 (mp0) REVERT: D 556 GLU cc_start: 0.8318 (mp0) cc_final: 0.8031 (mp0) REVERT: D 569 LEU cc_start: 0.8964 (mp) cc_final: 0.8656 (mm) REVERT: D 580 TRP cc_start: 0.7920 (t-100) cc_final: 0.7465 (t-100) REVERT: D 589 TYR cc_start: 0.8150 (t80) cc_final: 0.7101 (t80) REVERT: D 599 LYS cc_start: 0.8899 (mmmt) cc_final: 0.8503 (mmtm) REVERT: D 608 CYS cc_start: 0.8892 (m) cc_final: 0.8639 (m) REVERT: D 623 GLN cc_start: 0.7778 (mp10) cc_final: 0.7513 (mp10) REVERT: D 626 TYR cc_start: 0.7801 (m-10) cc_final: 0.7583 (m-10) REVERT: D 644 MET cc_start: 0.6979 (mpp) cc_final: 0.6657 (mpp) REVERT: D 645 VAL cc_start: 0.8319 (t) cc_final: 0.7912 (p) REVERT: D 658 GLU cc_start: 0.8598 (tt0) cc_final: 0.8176 (tt0) REVERT: D 663 GLU cc_start: 0.8778 (tp30) cc_final: 0.8514 (mt-10) REVERT: D 665 GLN cc_start: 0.8066 (tp-100) cc_final: 0.7685 (tm-30) REVERT: D 666 GLU cc_start: 0.8703 (mt-10) cc_final: 0.8019 (mt-10) REVERT: D 668 PHE cc_start: 0.8134 (t80) cc_final: 0.7809 (t80) REVERT: D 681 LYS cc_start: 0.8854 (mmtm) cc_final: 0.8623 (mmtm) REVERT: D 692 ARG cc_start: 0.8992 (ttp-170) cc_final: 0.8610 (mtm110) REVERT: D 695 LYS cc_start: 0.8817 (mmtt) cc_final: 0.8328 (pttt) REVERT: D 697 MET cc_start: 0.8404 (ppp) cc_final: 0.8018 (ppp) REVERT: D 699 ASP cc_start: 0.7578 (m-30) cc_final: 0.7085 (m-30) REVERT: D 700 ASN cc_start: 0.9003 (t0) cc_final: 0.8787 (t0) REVERT: D 702 GLN cc_start: 0.8053 (pp30) cc_final: 0.7775 (pp30) REVERT: D 715 LYS cc_start: 0.8345 (tppt) cc_final: 0.8132 (tptt) REVERT: D 721 SER cc_start: 0.9029 (m) cc_final: 0.8409 (p) REVERT: D 731 ARG cc_start: 0.7113 (mmm160) cc_final: 0.6763 (mmm160) REVERT: D 738 ARG cc_start: 0.8510 (ttm110) cc_final: 0.8068 (ttm110) REVERT: D 743 MET cc_start: 0.6865 (ppp) cc_final: 0.6478 (ppp) REVERT: D 773 PHE cc_start: 0.7869 (t80) cc_final: 0.7314 (t80) REVERT: D 774 ILE cc_start: 0.8460 (pt) cc_final: 0.8043 (pt) REVERT: D 777 HIS cc_start: 0.8380 (m90) cc_final: 0.7876 (m90) REVERT: D 781 LYS cc_start: 0.9011 (ttmm) cc_final: 0.8722 (ttmm) REVERT: D 788 LEU cc_start: 0.9016 (tt) cc_final: 0.8635 (mt) REVERT: D 796 LEU cc_start: 0.8914 (tp) cc_final: 0.8375 (tt) REVERT: D 800 LEU cc_start: 0.8772 (mp) cc_final: 0.8424 (mt) REVERT: D 811 GLU cc_start: 0.8002 (tp30) cc_final: 0.7776 (tp30) REVERT: D 822 MET cc_start: 0.5028 (tmm) cc_final: 0.4783 (ttt) REVERT: D 826 ILE cc_start: 0.7899 (mt) cc_final: 0.7693 (mt) REVERT: D 833 GLU cc_start: 0.6756 (tp30) cc_final: 0.6401 (tp30) REVERT: D 836 ARG cc_start: 0.8594 (mpp-170) cc_final: 0.8341 (ttp80) REVERT: D 838 ARG cc_start: 0.7807 (mtp85) cc_final: 0.7427 (mtp85) REVERT: D 840 LEU cc_start: 0.7937 (tp) cc_final: 0.7641 (tp) REVERT: D 843 VAL cc_start: 0.8426 (t) cc_final: 0.8153 (p) REVERT: D 863 LEU cc_start: 0.7891 (tp) cc_final: 0.7557 (pp) REVERT: D 869 CYS cc_start: 0.8407 (t) cc_final: 0.7234 (t) REVERT: D 870 ASP cc_start: 0.8207 (m-30) cc_final: 0.7990 (m-30) REVERT: D 872 LEU cc_start: 0.9041 (tt) cc_final: 0.8687 (mt) REVERT: D 873 GLU cc_start: 0.8364 (pm20) cc_final: 0.8148 (pm20) REVERT: D 891 ASP cc_start: 0.8085 (p0) cc_final: 0.7864 (p0) REVERT: D 892 PHE cc_start: 0.7809 (m-80) cc_final: 0.7492 (m-80) REVERT: D 897 HIS cc_start: 0.7828 (m90) cc_final: 0.7188 (m90) REVERT: D 913 GLU cc_start: 0.5928 (mp0) cc_final: 0.5569 (mp0) REVERT: D 921 GLN cc_start: 0.8504 (mt0) cc_final: 0.7833 (tt0) REVERT: D 922 SER cc_start: 0.8668 (m) cc_final: 0.8397 (p) REVERT: D 930 LEU cc_start: 0.8504 (mt) cc_final: 0.8218 (mt) REVERT: D 932 MET cc_start: 0.6211 (ppp) cc_final: 0.5934 (ppp) REVERT: D 950 ILE cc_start: 0.8145 (mt) cc_final: 0.7795 (mm) REVERT: D 979 ASN cc_start: 0.8822 (m-40) cc_final: 0.8356 (p0) REVERT: D 990 ARG cc_start: 0.7883 (ptp-170) cc_final: 0.7187 (ttp-110) REVERT: D 1095 MET cc_start: 0.6275 (tpp) cc_final: 0.5815 (tpp) REVERT: D 1138 LEU cc_start: 0.9095 (mp) cc_final: 0.8783 (mm) REVERT: D 1148 ARG cc_start: 0.6200 (ttm-80) cc_final: 0.5600 (mmm-85) REVERT: D 1152 GLU cc_start: 0.8328 (tt0) cc_final: 0.7929 (tp30) REVERT: D 1173 ARG cc_start: 0.7714 (ttp80) cc_final: 0.7418 (ttp-170) REVERT: D 1189 MET cc_start: 0.7906 (tmm) cc_final: 0.7634 (tmm) REVERT: D 1220 ILE cc_start: 0.8640 (mm) cc_final: 0.8417 (mt) REVERT: D 1221 LEU cc_start: 0.8576 (tp) cc_final: 0.8289 (tp) REVERT: D 1222 ARG cc_start: 0.8167 (ptt180) cc_final: 0.7437 (tmm-80) REVERT: D 1231 ARG cc_start: 0.8528 (ppt170) cc_final: 0.7739 (ttp80) REVERT: D 1238 GLN cc_start: 0.8334 (tp40) cc_final: 0.7789 (tp40) REVERT: D 1242 ARG cc_start: 0.7382 (ptp90) cc_final: 0.7044 (ttp80) REVERT: D 1247 LYS cc_start: 0.8166 (tmtt) cc_final: 0.7689 (tptt) REVERT: D 1249 ASN cc_start: 0.8309 (t0) cc_final: 0.7542 (t0) REVERT: D 1266 ILE cc_start: 0.8020 (mm) cc_final: 0.7807 (mt) REVERT: D 1268 ASN cc_start: 0.7822 (m110) cc_final: 0.7414 (p0) REVERT: D 1281 GLU cc_start: 0.8531 (tm-30) cc_final: 0.7919 (tm-30) REVERT: D 1283 SER cc_start: 0.8830 (t) cc_final: 0.8218 (p) REVERT: D 1284 ARG cc_start: 0.8835 (ttp-110) cc_final: 0.8309 (ttp80) REVERT: D 1286 LYS cc_start: 0.9064 (ttpt) cc_final: 0.8830 (ttpp) REVERT: D 1298 VAL cc_start: 0.7687 (m) cc_final: 0.6838 (t) REVERT: D 1302 TYR cc_start: 0.8402 (p90) cc_final: 0.7825 (p90) REVERT: D 1311 LYS cc_start: 0.8653 (mmmt) cc_final: 0.8440 (mmmt) REVERT: D 1314 LEU cc_start: 0.8727 (mt) cc_final: 0.8468 (mt) REVERT: D 1334 GLU cc_start: 0.8403 (tp30) cc_final: 0.7928 (tp30) REVERT: D 1340 LYS cc_start: 0.7324 (ttmt) cc_final: 0.7005 (mtmm) REVERT: D 1351 VAL cc_start: 0.8268 (t) cc_final: 0.7840 (t) REVERT: D 1365 TYR cc_start: 0.8355 (t80) cc_final: 0.8023 (t80) REVERT: D 1367 GLN cc_start: 0.8628 (tt0) cc_final: 0.8372 (mt0) REVERT: E 19 LEU cc_start: 0.8393 (mm) cc_final: 0.8025 (mm) REVERT: E 54 ILE cc_start: 0.8447 (mm) cc_final: 0.8182 (mm) REVERT: E 72 GLN cc_start: 0.8672 (tm-30) cc_final: 0.8368 (tm-30) REVERT: G 1 MET cc_start: 0.5741 (ppp) cc_final: 0.5319 (ppp) REVERT: G 27 ARG cc_start: 0.8820 (mtm-85) cc_final: 0.8610 (mtt180) REVERT: G 31 LYS cc_start: 0.8845 (mtmm) cc_final: 0.8607 (mttt) REVERT: G 75 MET cc_start: 0.5052 (mpp) cc_final: 0.4079 (mpp) REVERT: G 106 LYS cc_start: 0.9116 (tptt) cc_final: 0.8876 (tptt) REVERT: G 113 ASN cc_start: 0.8742 (t0) cc_final: 0.8472 (m110) outliers start: 9 outliers final: 4 residues processed: 1186 average time/residue: 0.2087 time to fit residues: 364.9586 Evaluate side-chains 1077 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1072 time to evaluate : 1.041 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 2 optimal weight: 4.9990 chunk 119 optimal weight: 0.4980 chunk 179 optimal weight: 1.9990 chunk 204 optimal weight: 6.9990 chunk 206 optimal weight: 9.9990 chunk 120 optimal weight: 0.9990 chunk 221 optimal weight: 7.9990 chunk 140 optimal weight: 5.9990 chunk 248 optimal weight: 1.9990 chunk 190 optimal weight: 0.5980 chunk 93 optimal weight: 6.9990 overall best weight: 1.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 66 HIS ** B 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 517 GLN C 526 HIS C 677 ASN C1023 HIS C1136 GLN C1220 GLN ** C1288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1312 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 419 HIS ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1252 HIS ** D1350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 29 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3700 r_free = 0.3700 target = 0.115746 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3305 r_free = 0.3305 target = 0.090200 restraints weight = 71247.331| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3368 r_free = 0.3368 target = 0.094070 restraints weight = 40993.061| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.096751 restraints weight = 27014.928| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.3441 r_free = 0.3441 target = 0.098722 restraints weight = 19512.601| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3463 r_free = 0.3463 target = 0.100125 restraints weight = 14969.762| |-----------------------------------------------------------------------------| r_work (final): 0.3438 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7467 moved from start: 0.3474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 28014 Z= 0.150 Angle : 0.639 10.754 38147 Z= 0.333 Chirality : 0.043 0.187 4351 Planarity : 0.005 0.067 4731 Dihedral : 15.342 122.520 4488 Min Nonbonded Distance : 1.935 Molprobity Statistics. All-atom Clashscore : 13.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.69 % Favored : 95.31 % Rotamer: Outliers : 0.14 % Allowed : 4.33 % Favored : 95.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -0.65 (0.15), residues: 3285 helix: 0.82 (0.16), residues: 1139 sheet: -0.57 (0.28), residues: 364 loop : -1.25 (0.14), residues: 1782 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG G 114 TYR 0.025 0.001 TYR D 679 PHE 0.036 0.002 PHE G 64 TRP 0.027 0.002 TRP C 183 HIS 0.017 0.001 HIS C1023 Details of bonding type rmsd covalent geometry : bond 0.00310 (28008) covalent geometry : angle 0.63670 (38141) hydrogen bonds : bond 0.04214 ( 1123) hydrogen bonds : angle 5.11693 ( 3062) metal coordination : bond 0.00922 ( 6) metal coordination : angle 3.90916 ( 6) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1168 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1164 time to evaluate : 0.865 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 GLU cc_start: 0.7311 (mt-10) cc_final: 0.6878 (mt-10) REVERT: A 23 HIS cc_start: 0.8343 (p-80) cc_final: 0.7875 (p-80) REVERT: A 25 LYS cc_start: 0.8049 (mmtm) cc_final: 0.7692 (mmtm) REVERT: A 27 THR cc_start: 0.6779 (p) cc_final: 0.6392 (t) REVERT: A 28 LEU cc_start: 0.8042 (mm) cc_final: 0.7679 (pp) REVERT: A 43 LEU cc_start: 0.8514 (mm) cc_final: 0.8219 (mm) REVERT: A 46 ILE cc_start: 0.9046 (mm) cc_final: 0.8814 (mt) REVERT: A 50 SER cc_start: 0.8265 (m) cc_final: 0.7592 (p) REVERT: A 51 MET cc_start: 0.8123 (mmm) cc_final: 0.7916 (mmm) REVERT: A 57 THR cc_start: 0.6697 (m) cc_final: 0.4728 (p) REVERT: A 77 ASP cc_start: 0.7893 (t0) cc_final: 0.7331 (t70) REVERT: A 78 ILE cc_start: 0.8099 (mp) cc_final: 0.7684 (mp) REVERT: A 79 LEU cc_start: 0.9069 (mp) cc_final: 0.8800 (mp) REVERT: A 80 GLU cc_start: 0.8996 (mp0) cc_final: 0.8638 (mp0) REVERT: A 81 ILE cc_start: 0.9103 (mm) cc_final: 0.8880 (mm) REVERT: A 100 LEU cc_start: 0.7786 (mm) cc_final: 0.7582 (mm) REVERT: A 118 ASP cc_start: 0.7895 (t70) cc_final: 0.7547 (p0) REVERT: A 145 LYS cc_start: 0.7764 (tmtt) cc_final: 0.6047 (tmtt) REVERT: A 147 GLN cc_start: 0.8351 (pt0) cc_final: 0.7772 (pt0) REVERT: A 150 ARG cc_start: 0.8038 (ptp-170) cc_final: 0.7693 (ptp-170) REVERT: A 180 VAL cc_start: 0.8611 (m) cc_final: 0.8397 (p) REVERT: A 188 GLU cc_start: 0.8830 (pp20) cc_final: 0.8402 (pp20) REVERT: A 203 ILE cc_start: 0.8224 (mp) cc_final: 0.8020 (mp) REVERT: A 211 ILE cc_start: 0.7990 (mm) cc_final: 0.7761 (mm) REVERT: A 212 ASP cc_start: 0.8301 (m-30) cc_final: 0.7847 (m-30) REVERT: A 215 GLU cc_start: 0.8522 (mp0) cc_final: 0.7978 (mp0) REVERT: A 218 ARG cc_start: 0.8623 (mmm160) cc_final: 0.8374 (ttm170) REVERT: A 224 LEU cc_start: 0.9040 (tt) cc_final: 0.8823 (tp) REVERT: B 13 LEU cc_start: 0.7015 (tt) cc_final: 0.6374 (tp) REVERT: B 25 LYS cc_start: 0.6586 (mppt) cc_final: 0.5778 (mppt) REVERT: B 44 ARG cc_start: 0.8709 (ttm110) cc_final: 0.8344 (ttm110) REVERT: B 47 LEU cc_start: 0.8994 (mm) cc_final: 0.8577 (mm) REVERT: B 51 MET cc_start: 0.7637 (mmp) cc_final: 0.7222 (mmm) REVERT: B 80 GLU cc_start: 0.8495 (tt0) cc_final: 0.8072 (tt0) REVERT: B 83 LEU cc_start: 0.8913 (tp) cc_final: 0.8641 (tp) REVERT: B 84 ASN cc_start: 0.8447 (t0) cc_final: 0.8129 (t0) REVERT: B 123 ILE cc_start: 0.8592 (mm) cc_final: 0.7939 (tp) REVERT: B 128 HIS cc_start: 0.7709 (t70) cc_final: 0.7007 (t70) REVERT: B 141 SER cc_start: 0.7800 (m) cc_final: 0.7186 (m) REVERT: B 143 ARG cc_start: 0.8209 (mpp-170) cc_final: 0.7922 (mpp-170) REVERT: B 150 ARG cc_start: 0.7534 (ttm170) cc_final: 0.7291 (ttp-170) REVERT: B 152 TYR cc_start: 0.8178 (t80) cc_final: 0.7663 (t80) REVERT: B 217 ILE cc_start: 0.8531 (mm) cc_final: 0.8057 (tp) REVERT: B 226 GLU cc_start: 0.8688 (mm-30) cc_final: 0.8264 (mm-30) REVERT: B 231 PHE cc_start: 0.8287 (m-80) cc_final: 0.7914 (m-80) REVERT: C 7 GLU cc_start: 0.8325 (mt-10) cc_final: 0.8073 (mt-10) REVERT: C 11 ILE cc_start: 0.8428 (tp) cc_final: 0.7866 (pt) REVERT: C 12 ARG cc_start: 0.7504 (ttm-80) cc_final: 0.7156 (ttt90) REVERT: C 13 LYS cc_start: 0.8187 (tptp) cc_final: 0.7943 (tptp) REVERT: C 17 LYS cc_start: 0.8382 (mppt) cc_final: 0.7966 (mmmt) REVERT: C 32 LEU cc_start: 0.8990 (mm) cc_final: 0.8655 (mm) REVERT: C 37 LYS cc_start: 0.7688 (mtpp) cc_final: 0.7136 (mmtm) REVERT: C 38 PHE cc_start: 0.7429 (t80) cc_final: 0.7177 (t80) REVERT: C 50 GLU cc_start: 0.8517 (mp0) cc_final: 0.7992 (tm-30) REVERT: C 53 PHE cc_start: 0.8567 (m-10) cc_final: 0.8161 (m-10) REVERT: C 67 GLU cc_start: 0.6586 (tm-30) cc_final: 0.5962 (tp30) REVERT: C 68 LEU cc_start: 0.8670 (mm) cc_final: 0.8464 (mm) REVERT: C 69 GLN cc_start: 0.7605 (pm20) cc_final: 0.5712 (mp10) REVERT: C 72 SER cc_start: 0.8508 (t) cc_final: 0.8264 (t) REVERT: C 84 GLU cc_start: 0.8169 (tp30) cc_final: 0.7601 (tm-30) REVERT: C 90 VAL cc_start: 0.7927 (p) cc_final: 0.7710 (m) REVERT: C 97 ARG cc_start: 0.6446 (mmm-85) cc_final: 0.6188 (mmm-85) REVERT: C 102 LEU cc_start: 0.7752 (mm) cc_final: 0.7490 (mp) REVERT: C 129 LEU cc_start: 0.7171 (mp) cc_final: 0.6452 (mp) REVERT: C 150 HIS cc_start: 0.8083 (p90) cc_final: 0.7730 (p90) REVERT: C 156 PHE cc_start: 0.7857 (m-80) cc_final: 0.7143 (m-80) REVERT: C 180 ARG cc_start: 0.7097 (ttp80) cc_final: 0.6232 (ttp80) REVERT: C 191 LYS cc_start: 0.8944 (tptp) cc_final: 0.8163 (tptp) REVERT: C 194 LEU cc_start: 0.8837 (mp) cc_final: 0.8616 (mm) REVERT: C 203 LYS cc_start: 0.8092 (mmtm) cc_final: 0.7668 (mtpp) REVERT: C 211 ARG cc_start: 0.8331 (mtp180) cc_final: 0.7949 (ttm170) REVERT: C 218 GLU cc_start: 0.8309 (mm-30) cc_final: 0.7489 (mm-30) REVERT: C 221 LEU cc_start: 0.8938 (mt) cc_final: 0.8671 (pp) REVERT: C 291 TYR cc_start: 0.8427 (t80) cc_final: 0.8102 (t80) REVERT: C 295 LYS cc_start: 0.8316 (mmtm) cc_final: 0.8037 (mmtm) REVERT: C 365 GLU cc_start: 0.8447 (tp30) cc_final: 0.6924 (tm-30) REVERT: C 368 ARG cc_start: 0.8680 (ptp90) cc_final: 0.8250 (ptt90) REVERT: C 379 GLU cc_start: 0.8479 (mp0) cc_final: 0.8033 (mp0) REVERT: C 382 GLU cc_start: 0.8671 (mm-30) cc_final: 0.8301 (pt0) REVERT: C 385 PHE cc_start: 0.8833 (t80) cc_final: 0.8208 (t80) REVERT: C 386 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8258 (mm-30) REVERT: C 403 MET cc_start: 0.8509 (tmm) cc_final: 0.8098 (tmm) REVERT: C 404 LYS cc_start: 0.9148 (mmmt) cc_final: 0.8842 (mmmt) REVERT: C 407 ARG cc_start: 0.8374 (tpp80) cc_final: 0.7222 (tpp80) REVERT: C 429 MET cc_start: 0.8801 (mmp) cc_final: 0.8332 (mmm) REVERT: C 431 LYS cc_start: 0.8864 (tppt) cc_final: 0.8457 (tptp) REVERT: C 447 HIS cc_start: 0.7769 (t-90) cc_final: 0.7304 (t70) REVERT: C 451 ARG cc_start: 0.7395 (mtm-85) cc_final: 0.7087 (ptp90) REVERT: C 452 ARG cc_start: 0.7502 (ttt-90) cc_final: 0.7032 (ttt90) REVERT: C 454 ARG cc_start: 0.8025 (mtt-85) cc_final: 0.7221 (tpp80) REVERT: C 458 GLU cc_start: 0.8446 (mt-10) cc_final: 0.7665 (mt-10) REVERT: C 459 MET cc_start: 0.7627 (mpp) cc_final: 0.7327 (mpp) REVERT: C 462 ASN cc_start: 0.8922 (m110) cc_final: 0.8580 (m-40) REVERT: C 465 ARG cc_start: 0.8735 (ttt180) cc_final: 0.8480 (ptm160) REVERT: C 469 VAL cc_start: 0.8892 (m) cc_final: 0.8008 (p) REVERT: C 470 ARG cc_start: 0.9062 (mtt180) cc_final: 0.8330 (mmp80) REVERT: C 472 GLU cc_start: 0.8174 (pp20) cc_final: 0.7798 (pp20) REVERT: C 473 ARG cc_start: 0.8728 (ttm-80) cc_final: 0.8296 (ttp80) REVERT: C 477 GLU cc_start: 0.8465 (tm-30) cc_final: 0.8226 (tm-30) REVERT: C 488 MET cc_start: 0.7405 (tpt) cc_final: 0.7179 (tpp) REVERT: C 490 GLN cc_start: 0.8651 (tm-30) cc_final: 0.8240 (tm-30) REVERT: C 506 PHE cc_start: 0.8537 (m-80) cc_final: 0.8034 (m-10) REVERT: C 510 GLN cc_start: 0.7542 (tp40) cc_final: 0.7257 (tp40) REVERT: C 515 MET cc_start: 0.6287 (ppp) cc_final: 0.5939 (ppp) REVERT: C 519 ASN cc_start: 0.7158 (m110) cc_final: 0.6648 (m110) REVERT: C 524 ILE cc_start: 0.8690 (tp) cc_final: 0.8382 (tp) REVERT: C 533 LEU cc_start: 0.8033 (mt) cc_final: 0.7525 (pt) REVERT: C 554 HIS cc_start: 0.7971 (m170) cc_final: 0.7587 (m170) REVERT: C 557 ARG cc_start: 0.6850 (mtt90) cc_final: 0.6249 (mmt90) REVERT: C 568 ASN cc_start: 0.8859 (p0) cc_final: 0.8612 (p0) REVERT: C 578 TYR cc_start: 0.8291 (m-80) cc_final: 0.8082 (m-10) REVERT: C 582 ASN cc_start: 0.8574 (t0) cc_final: 0.8277 (t0) REVERT: C 584 TYR cc_start: 0.8538 (m-80) cc_final: 0.8207 (m-80) REVERT: C 588 GLU cc_start: 0.6294 (pp20) cc_final: 0.4954 (pp20) REVERT: C 589 THR cc_start: 0.8228 (t) cc_final: 0.7694 (m) REVERT: C 591 TYR cc_start: 0.8001 (m-80) cc_final: 0.7405 (m-10) REVERT: C 592 ARG cc_start: 0.8014 (ttt180) cc_final: 0.7219 (mmm-85) REVERT: C 593 LYS cc_start: 0.8624 (tptt) cc_final: 0.8219 (tppt) REVERT: C 599 VAL cc_start: 0.9053 (t) cc_final: 0.8299 (p) REVERT: C 600 THR cc_start: 0.8650 (m) cc_final: 0.8155 (t) REVERT: C 606 LEU cc_start: 0.8020 (mm) cc_final: 0.7202 (mm) REVERT: C 609 ILE cc_start: 0.8452 (mm) cc_final: 0.8216 (mm) REVERT: C 618 GLN cc_start: 0.7701 (tt0) cc_final: 0.6581 (mp10) REVERT: C 636 CYS cc_start: 0.7862 (m) cc_final: 0.7373 (m) REVERT: C 654 ASP cc_start: 0.7448 (m-30) cc_final: 0.5788 (m-30) REVERT: C 658 GLN cc_start: 0.8822 (mt0) cc_final: 0.7836 (mp10) REVERT: C 661 VAL cc_start: 0.7704 (m) cc_final: 0.7480 (p) REVERT: C 663 VAL cc_start: 0.8679 (m) cc_final: 0.8452 (p) REVERT: C 672 GLU cc_start: 0.8155 (pm20) cc_final: 0.7698 (pm20) REVERT: C 684 ASN cc_start: 0.7582 (m-40) cc_final: 0.7132 (m-40) REVERT: C 685 MET cc_start: 0.8289 (mmp) cc_final: 0.7678 (mmp) REVERT: C 688 GLN cc_start: 0.7920 (mt0) cc_final: 0.7230 (mm110) REVERT: C 717 VAL cc_start: 0.8381 (t) cc_final: 0.7927 (p) REVERT: C 725 GLN cc_start: 0.7889 (mt0) cc_final: 0.7666 (mp10) REVERT: C 728 ASP cc_start: 0.7940 (t0) cc_final: 0.7427 (t70) REVERT: C 739 ASP cc_start: 0.8061 (p0) cc_final: 0.7754 (p0) REVERT: C 762 ASN cc_start: 0.8357 (m-40) cc_final: 0.7238 (m-40) REVERT: C 775 GLU cc_start: 0.7909 (pt0) cc_final: 0.7582 (pt0) REVERT: C 781 ASP cc_start: 0.5894 (t0) cc_final: 0.5618 (t0) REVERT: C 834 GLN cc_start: 0.7045 (mm-40) cc_final: 0.6415 (mp10) REVERT: C 841 ARG cc_start: 0.8012 (mtt90) cc_final: 0.7766 (mmm160) REVERT: C 851 THR cc_start: 0.7063 (p) cc_final: 0.6747 (t) REVERT: C 859 GLU cc_start: 0.7667 (tp30) cc_final: 0.7299 (tm-30) REVERT: C 914 LYS cc_start: 0.8715 (pptt) cc_final: 0.8496 (tmmt) REVERT: C 932 GLN cc_start: 0.8102 (tp-100) cc_final: 0.7441 (tm-30) REVERT: C 934 PHE cc_start: 0.7795 (m-80) cc_final: 0.6173 (m-80) REVERT: C 947 GLU cc_start: 0.8484 (mp0) cc_final: 0.8179 (mp0) REVERT: C 948 ILE cc_start: 0.8896 (mt) cc_final: 0.8588 (tt) REVERT: C 954 LYS cc_start: 0.8920 (tptp) cc_final: 0.8259 (tppt) REVERT: C 957 LYS cc_start: 0.8997 (mtmt) cc_final: 0.8619 (mtmt) REVERT: C 958 LYS cc_start: 0.9223 (tttm) cc_final: 0.8880 (pttm) REVERT: C 959 ASP cc_start: 0.8917 (m-30) cc_final: 0.8518 (m-30) REVERT: C 960 LEU cc_start: 0.8670 (mp) cc_final: 0.8022 (pp) REVERT: C 964 LEU cc_start: 0.9138 (tp) cc_final: 0.8879 (tp) REVERT: C 994 ARG cc_start: 0.8017 (ptp-170) cc_final: 0.7745 (ttp80) REVERT: C 1022 LYS cc_start: 0.9125 (mtpp) cc_final: 0.8406 (mtmm) REVERT: C 1023 HIS cc_start: 0.8919 (m90) cc_final: 0.8426 (m90) REVERT: C 1025 PHE cc_start: 0.8316 (t80) cc_final: 0.8004 (t80) REVERT: C 1026 GLU cc_start: 0.8873 (mm-30) cc_final: 0.8280 (mm-30) REVERT: C 1027 LYS cc_start: 0.9169 (mmtm) cc_final: 0.8266 (mttt) REVERT: C 1029 LEU cc_start: 0.8809 (tt) cc_final: 0.8439 (tt) REVERT: C 1030 GLU cc_start: 0.8795 (mt-10) cc_final: 0.8211 (pt0) REVERT: C 1033 ARG cc_start: 0.8923 (ptt90) cc_final: 0.8267 (ptt-90) REVERT: C 1034 ARG cc_start: 0.9118 (ptt90) cc_final: 0.8717 (ttp80) REVERT: C 1051 LYS cc_start: 0.7821 (mmpt) cc_final: 0.7415 (mmpt) REVERT: C 1054 LEU cc_start: 0.7575 (tp) cc_final: 0.7294 (tp) REVERT: C 1057 LYS cc_start: 0.8713 (ttmt) cc_final: 0.8276 (mtpp) REVERT: C 1058 ARG cc_start: 0.8105 (mmt180) cc_final: 0.7406 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8269 (ttm110) cc_final: 0.8065 (ttp-110) REVERT: C 1061 GLN cc_start: 0.7834 (pt0) cc_final: 0.7170 (pt0) REVERT: C 1064 ASP cc_start: 0.5875 (m-30) cc_final: 0.5228 (m-30) REVERT: C 1066 MET cc_start: 0.7047 (mmm) cc_final: 0.6507 (mmm) REVERT: C 1076 ILE cc_start: 0.8363 (pt) cc_final: 0.8119 (pt) REVERT: C 1084 ASP cc_start: 0.7731 (p0) cc_final: 0.7159 (p0) REVERT: C 1090 ASN cc_start: 0.8093 (p0) cc_final: 0.7879 (p0) REVERT: C 1111 GLN cc_start: 0.7899 (mp10) cc_final: 0.7589 (mp10) REVERT: C 1113 LEU cc_start: 0.8948 (mt) cc_final: 0.8738 (mt) REVERT: C 1115 THR cc_start: 0.8787 (m) cc_final: 0.8531 (m) REVERT: C 1119 MET cc_start: 0.8125 (mmm) cc_final: 0.7441 (mmm) REVERT: C 1128 ILE cc_start: 0.9078 (mm) cc_final: 0.8766 (pt) REVERT: C 1131 MET cc_start: 0.8765 (tpt) cc_final: 0.8021 (tpp) REVERT: C 1138 VAL cc_start: 0.9097 (m) cc_final: 0.8856 (p) REVERT: C 1140 LYS cc_start: 0.8904 (ptpt) cc_final: 0.8576 (pttt) REVERT: C 1142 ARG cc_start: 0.8595 (ttm-80) cc_final: 0.8299 (ttt180) REVERT: C 1166 ASP cc_start: 0.8920 (m-30) cc_final: 0.8451 (p0) REVERT: C 1167 GLU cc_start: 0.8897 (mp0) cc_final: 0.8459 (pm20) REVERT: C 1186 VAL cc_start: 0.7968 (t) cc_final: 0.7369 (t) REVERT: C 1196 LYS cc_start: 0.8766 (mmtp) cc_final: 0.8495 (mttt) REVERT: C 1198 LEU cc_start: 0.8753 (mm) cc_final: 0.8496 (mm) REVERT: C 1210 ILE cc_start: 0.8379 (mt) cc_final: 0.8169 (pt) REVERT: C 1213 TYR cc_start: 0.6725 (m-80) cc_final: 0.6259 (m-80) REVERT: C 1227 VAL cc_start: 0.8426 (m) cc_final: 0.8161 (p) REVERT: C 1232 MET cc_start: 0.7069 (tmm) cc_final: 0.6524 (tmm) REVERT: C 1254 VAL cc_start: 0.8988 (p) cc_final: 0.8665 (m) REVERT: C 1268 GLN cc_start: 0.5275 (mp10) cc_final: 0.5044 (mp10) REVERT: C 1270 PHE cc_start: 0.7061 (m-10) cc_final: 0.6790 (m-80) REVERT: C 1273 MET cc_start: 0.8208 (ptm) cc_final: 0.7829 (mtm) REVERT: C 1275 VAL cc_start: 0.8688 (t) cc_final: 0.8391 (t) REVERT: C 1289 GLU cc_start: 0.6508 (pm20) cc_final: 0.5556 (pm20) REVERT: C 1290 MET cc_start: 0.8018 (mmp) cc_final: 0.7499 (mmm) REVERT: C 1304 MET cc_start: 0.8450 (ppp) cc_final: 0.8146 (ppp) REVERT: C 1306 LYS cc_start: 0.8486 (ttmm) cc_final: 0.8250 (mmmm) REVERT: C 1307 ASN cc_start: 0.8489 (t0) cc_final: 0.8006 (t0) REVERT: C 1324 ASN cc_start: 0.8897 (m110) cc_final: 0.8478 (m110) REVERT: C 1329 GLU cc_start: 0.8875 (mt-10) cc_final: 0.8400 (mt-10) REVERT: C 1338 GLU cc_start: 0.7163 (pt0) cc_final: 0.6832 (pm20) REVERT: D 18 ASP cc_start: 0.7890 (m-30) cc_final: 0.7198 (m-30) REVERT: D 21 LYS cc_start: 0.8355 (tttm) cc_final: 0.7603 (tptt) REVERT: D 29 MET cc_start: 0.9183 (mtm) cc_final: 0.8492 (mtm) REVERT: D 39 LYS cc_start: 0.8636 (mttp) cc_final: 0.8299 (mmmt) REVERT: D 50 LYS cc_start: 0.8873 (ttpt) cc_final: 0.8415 (tptt) REVERT: D 57 PHE cc_start: 0.8152 (m-80) cc_final: 0.7853 (m-80) REVERT: D 91 GLU cc_start: 0.7830 (tt0) cc_final: 0.7250 (tm-30) REVERT: D 137 ARG cc_start: 0.8721 (mtm-85) cc_final: 0.8361 (mtm-85) REVERT: D 151 MET cc_start: 0.6597 (mmp) cc_final: 0.6191 (mmp) REVERT: D 156 ARG cc_start: 0.8606 (ttp80) cc_final: 0.8305 (tpt90) REVERT: D 164 GLN cc_start: 0.8960 (mt0) cc_final: 0.8623 (mt0) REVERT: D 179 LYS cc_start: 0.6155 (mttt) cc_final: 0.5595 (mtpp) REVERT: D 183 GLU cc_start: 0.8539 (mm-30) cc_final: 0.8300 (mp0) REVERT: D 186 GLN cc_start: 0.8808 (pt0) cc_final: 0.8522 (pt0) REVERT: D 189 LEU cc_start: 0.8897 (tp) cc_final: 0.8529 (pp) REVERT: D 198 CYS cc_start: 0.8543 (m) cc_final: 0.8200 (p) REVERT: D 199 GLU cc_start: 0.8767 (mt-10) cc_final: 0.8551 (pp20) REVERT: D 202 ARG cc_start: 0.8528 (ptp90) cc_final: 0.8155 (ptt-90) REVERT: D 203 GLU cc_start: 0.8302 (tm-30) cc_final: 0.8037 (tm-30) REVERT: D 216 LYS cc_start: 0.9189 (mtpp) cc_final: 0.8808 (ptpp) REVERT: D 222 LYS cc_start: 0.8880 (pttp) cc_final: 0.8523 (pttp) REVERT: D 237 MET cc_start: 0.7795 (mpp) cc_final: 0.7182 (mtp) REVERT: D 238 ILE cc_start: 0.8211 (mm) cc_final: 0.7598 (tp) REVERT: D 242 LEU cc_start: 0.8505 (tt) cc_final: 0.8301 (tt) REVERT: D 255 LEU cc_start: 0.7697 (pp) cc_final: 0.7128 (mp) REVERT: D 278 ARG cc_start: 0.8533 (mtp180) cc_final: 0.8135 (mmp80) REVERT: D 280 LYS cc_start: 0.8739 (mmtm) cc_final: 0.8186 (mmmt) REVERT: D 291 ILE cc_start: 0.8680 (mt) cc_final: 0.8336 (pt) REVERT: D 293 ARG cc_start: 0.8573 (mtm-85) cc_final: 0.8310 (mtm180) REVERT: D 294 ASN cc_start: 0.8762 (m110) cc_final: 0.8135 (m110) REVERT: D 295 GLU cc_start: 0.8699 (mm-30) cc_final: 0.8381 (mm-30) REVERT: D 298 MET cc_start: 0.8263 (mmp) cc_final: 0.7852 (mmp) REVERT: D 300 GLN cc_start: 0.8070 (tp40) cc_final: 0.7456 (tp-100) REVERT: D 304 ASP cc_start: 0.8239 (m-30) cc_final: 0.7328 (m-30) REVERT: D 307 LEU cc_start: 0.8024 (tt) cc_final: 0.7713 (tt) REVERT: D 325 LYS cc_start: 0.8311 (mttt) cc_final: 0.7992 (mttt) REVERT: D 330 MET cc_start: 0.8622 (mpp) cc_final: 0.8301 (mpp) REVERT: D 334 LYS cc_start: 0.8085 (mtpp) cc_final: 0.7568 (tppt) REVERT: D 335 GLN cc_start: 0.8635 (mp10) cc_final: 0.8152 (mp10) REVERT: D 337 ARG cc_start: 0.8209 (mmt-90) cc_final: 0.7299 (mmp80) REVERT: D 339 ARG cc_start: 0.8128 (mtp180) cc_final: 0.7373 (mtm-85) REVERT: D 341 ASN cc_start: 0.7687 (m110) cc_final: 0.7309 (p0) REVERT: D 342 LEU cc_start: 0.8336 (tp) cc_final: 0.8086 (tp) REVERT: D 343 LEU cc_start: 0.8829 (mm) cc_final: 0.8415 (mm) REVERT: D 345 LYS cc_start: 0.7751 (pttm) cc_final: 0.6787 (ptpp) REVERT: D 361 LEU cc_start: 0.8806 (mt) cc_final: 0.8171 (pt) REVERT: D 365 GLN cc_start: 0.7949 (pt0) cc_final: 0.7523 (pt0) REVERT: D 371 LYS cc_start: 0.8426 (mttt) cc_final: 0.8116 (mtmm) REVERT: D 375 GLU cc_start: 0.8548 (tp30) cc_final: 0.7317 (tm-30) REVERT: D 378 LYS cc_start: 0.8784 (tttm) cc_final: 0.8538 (mttm) REVERT: D 387 LEU cc_start: 0.8609 (tp) cc_final: 0.8291 (tp) REVERT: D 388 ARG cc_start: 0.8280 (mmm160) cc_final: 0.7993 (mmp80) REVERT: D 395 LYS cc_start: 0.9100 (mmtt) cc_final: 0.8617 (mmmt) REVERT: D 398 LYS cc_start: 0.8950 (ttmt) cc_final: 0.8602 (pttt) REVERT: D 400 MET cc_start: 0.9066 (mtm) cc_final: 0.8241 (mtt) REVERT: D 402 GLU cc_start: 0.8679 (mm-30) cc_final: 0.8338 (mm-30) REVERT: D 414 GLU cc_start: 0.8530 (mp0) cc_final: 0.8121 (mp0) REVERT: D 419 HIS cc_start: 0.8102 (t-90) cc_final: 0.7779 (t70) REVERT: D 431 ARG cc_start: 0.7750 (ptt180) cc_final: 0.7417 (ptm-80) REVERT: D 432 LEU cc_start: 0.7999 (mt) cc_final: 0.7753 (mt) REVERT: D 435 GLN cc_start: 0.7007 (mp10) cc_final: 0.6519 (mp10) REVERT: D 437 PHE cc_start: 0.6947 (m-10) cc_final: 0.6710 (m-80) REVERT: D 438 GLU cc_start: 0.8119 (mt-10) cc_final: 0.7354 (mm-30) REVERT: D 465 GLN cc_start: 0.7763 (mp10) cc_final: 0.7556 (mp10) REVERT: D 477 GLN cc_start: 0.8389 (mt0) cc_final: 0.7767 (mm-40) REVERT: D 485 MET cc_start: 0.7459 (mmp) cc_final: 0.6929 (mmm) REVERT: D 491 LEU cc_start: 0.7624 (mt) cc_final: 0.6491 (tp) REVERT: D 510 LEU cc_start: 0.8898 (mm) cc_final: 0.8527 (mm) REVERT: D 532 GLU cc_start: 0.8335 (mm-30) cc_final: 0.7747 (mp0) REVERT: D 555 TYR cc_start: 0.7927 (m-80) cc_final: 0.6680 (m-80) REVERT: D 580 TRP cc_start: 0.8016 (t-100) cc_final: 0.7556 (t-100) REVERT: D 583 VAL cc_start: 0.8556 (t) cc_final: 0.8188 (p) REVERT: D 585 LYS cc_start: 0.7531 (ptmt) cc_final: 0.6752 (tttt) REVERT: D 599 LYS cc_start: 0.8859 (mmmt) cc_final: 0.8343 (mmtm) REVERT: D 603 LYS cc_start: 0.9048 (ptpt) cc_final: 0.8731 (pttt) REVERT: D 604 MET cc_start: 0.8139 (tmm) cc_final: 0.7925 (tmm) REVERT: D 608 CYS cc_start: 0.8983 (m) cc_final: 0.8716 (m) REVERT: D 623 GLN cc_start: 0.7862 (mp10) cc_final: 0.7595 (mp10) REVERT: D 626 TYR cc_start: 0.7895 (m-10) cc_final: 0.7473 (m-10) REVERT: D 634 ARG cc_start: 0.7825 (mmm160) cc_final: 0.7266 (mmm160) REVERT: D 644 MET cc_start: 0.7066 (mpp) cc_final: 0.6675 (mpp) REVERT: D 658 GLU cc_start: 0.8555 (tt0) cc_final: 0.8154 (tt0) REVERT: D 660 GLU cc_start: 0.8821 (tp30) cc_final: 0.8567 (tp30) REVERT: D 665 GLN cc_start: 0.8072 (tp-100) cc_final: 0.7697 (tm-30) REVERT: D 666 GLU cc_start: 0.8685 (mt-10) cc_final: 0.7965 (mt-10) REVERT: D 668 PHE cc_start: 0.8178 (t80) cc_final: 0.7838 (t80) REVERT: D 692 ARG cc_start: 0.8984 (ttp-170) cc_final: 0.8530 (mtm110) REVERT: D 695 LYS cc_start: 0.8768 (mmtt) cc_final: 0.8164 (pttt) REVERT: D 697 MET cc_start: 0.8414 (ppp) cc_final: 0.8033 (ppp) REVERT: D 699 ASP cc_start: 0.7645 (m-30) cc_final: 0.6963 (m-30) REVERT: D 700 ASN cc_start: 0.9056 (t0) cc_final: 0.8841 (t0) REVERT: D 702 GLN cc_start: 0.8100 (pp30) cc_final: 0.7825 (pp30) REVERT: D 715 LYS cc_start: 0.8459 (tppt) cc_final: 0.8155 (tptt) REVERT: D 721 SER cc_start: 0.8849 (m) cc_final: 0.8476 (p) REVERT: D 725 MET cc_start: 0.8401 (mtm) cc_final: 0.8185 (mtm) REVERT: D 731 ARG cc_start: 0.7144 (mmm160) cc_final: 0.6720 (mmm160) REVERT: D 738 ARG cc_start: 0.8528 (ttm110) cc_final: 0.8057 (ttm110) REVERT: D 743 MET cc_start: 0.6906 (ppp) cc_final: 0.6596 (ppp) REVERT: D 772 TYR cc_start: 0.7838 (t80) cc_final: 0.7412 (t80) REVERT: D 773 PHE cc_start: 0.7955 (t80) cc_final: 0.7482 (t80) REVERT: D 774 ILE cc_start: 0.8587 (pt) cc_final: 0.8023 (pt) REVERT: D 777 HIS cc_start: 0.8425 (m90) cc_final: 0.7885 (m90) REVERT: D 781 LYS cc_start: 0.9120 (ttmm) cc_final: 0.8910 (ttmm) REVERT: D 788 LEU cc_start: 0.8960 (tt) cc_final: 0.8581 (mt) REVERT: D 789 LYS cc_start: 0.8729 (ptmm) cc_final: 0.8444 (ptmm) REVERT: D 792 ASN cc_start: 0.8016 (m-40) cc_final: 0.7792 (m-40) REVERT: D 800 LEU cc_start: 0.8787 (mp) cc_final: 0.8533 (mt) REVERT: D 826 ILE cc_start: 0.7892 (mt) cc_final: 0.7620 (mt) REVERT: D 833 GLU cc_start: 0.7070 (tp30) cc_final: 0.6643 (tp30) REVERT: D 835 LEU cc_start: 0.8779 (tp) cc_final: 0.8130 (tp) REVERT: D 836 ARG cc_start: 0.8581 (mpp-170) cc_final: 0.8307 (ttp80) REVERT: D 838 ARG cc_start: 0.7867 (mtp85) cc_final: 0.7419 (mtp85) REVERT: D 843 VAL cc_start: 0.8569 (t) cc_final: 0.8145 (p) REVERT: D 863 LEU cc_start: 0.7917 (tp) cc_final: 0.7592 (pp) REVERT: D 869 CYS cc_start: 0.8431 (t) cc_final: 0.6928 (t) REVERT: D 870 ASP cc_start: 0.8245 (m-30) cc_final: 0.7998 (m-30) REVERT: D 872 LEU cc_start: 0.9012 (tt) cc_final: 0.8594 (mt) REVERT: D 873 GLU cc_start: 0.8393 (pm20) cc_final: 0.8012 (pm20) REVERT: D 892 PHE cc_start: 0.7801 (m-80) cc_final: 0.7487 (m-80) REVERT: D 897 HIS cc_start: 0.7731 (m90) cc_final: 0.7142 (m90) REVERT: D 921 GLN cc_start: 0.8462 (mt0) cc_final: 0.7774 (tt0) REVERT: D 922 SER cc_start: 0.8645 (m) cc_final: 0.8409 (p) REVERT: D 932 MET cc_start: 0.6349 (ppp) cc_final: 0.6131 (ppp) REVERT: D 950 ILE cc_start: 0.8103 (mt) cc_final: 0.7688 (mm) REVERT: D 979 ASN cc_start: 0.8797 (m-40) cc_final: 0.8368 (p0) REVERT: D 990 ARG cc_start: 0.7945 (ptp-170) cc_final: 0.7219 (ttp-110) REVERT: D 1095 MET cc_start: 0.6317 (tpp) cc_final: 0.5866 (tpp) REVERT: D 1138 LEU cc_start: 0.9107 (mp) cc_final: 0.8811 (mm) REVERT: D 1148 ARG cc_start: 0.6303 (ttm-80) cc_final: 0.5557 (mmm-85) REVERT: D 1173 ARG cc_start: 0.7639 (ttp80) cc_final: 0.6940 (mmm-85) REVERT: D 1174 ARG cc_start: 0.7655 (tpp-160) cc_final: 0.7297 (tpt170) REVERT: D 1189 MET cc_start: 0.8171 (tmm) cc_final: 0.7594 (tmm) REVERT: D 1221 LEU cc_start: 0.8598 (tp) cc_final: 0.8344 (tp) REVERT: D 1231 ARG cc_start: 0.8508 (ppt170) cc_final: 0.7555 (ttp80) REVERT: D 1235 ASN cc_start: 0.8237 (m110) cc_final: 0.7538 (m-40) REVERT: D 1238 GLN cc_start: 0.8386 (tp40) cc_final: 0.7815 (tp40) REVERT: D 1242 ARG cc_start: 0.7511 (ptp90) cc_final: 0.7181 (ttp80) REVERT: D 1247 LYS cc_start: 0.8182 (tmtt) cc_final: 0.7740 (tptt) REVERT: D 1249 ASN cc_start: 0.8415 (t0) cc_final: 0.7791 (t0) REVERT: D 1251 LYS cc_start: 0.8201 (mtpt) cc_final: 0.8001 (mtmt) REVERT: D 1266 ILE cc_start: 0.8046 (mm) cc_final: 0.7807 (mt) REVERT: D 1268 ASN cc_start: 0.7900 (m110) cc_final: 0.7531 (p0) REVERT: D 1281 GLU cc_start: 0.8418 (tm-30) cc_final: 0.7909 (tm-30) REVERT: D 1283 SER cc_start: 0.8788 (t) cc_final: 0.8142 (p) REVERT: D 1285 VAL cc_start: 0.8912 (p) cc_final: 0.8389 (m) REVERT: D 1286 LYS cc_start: 0.9085 (ttpt) cc_final: 0.8797 (ttpp) REVERT: D 1298 VAL cc_start: 0.7730 (m) cc_final: 0.7262 (p) REVERT: D 1311 LYS cc_start: 0.8669 (mmmt) cc_final: 0.8348 (mmmt) REVERT: D 1314 LEU cc_start: 0.8708 (mt) cc_final: 0.8449 (mt) REVERT: D 1330 ARG cc_start: 0.8178 (ttm110) cc_final: 0.7965 (ttp-110) REVERT: D 1350 ASN cc_start: 0.8357 (m-40) cc_final: 0.8047 (m110) REVERT: D 1363 TYR cc_start: 0.7731 (t80) cc_final: 0.6828 (t80) REVERT: D 1365 TYR cc_start: 0.8303 (t80) cc_final: 0.8094 (t80) REVERT: D 1367 GLN cc_start: 0.8691 (tt0) cc_final: 0.8164 (mt0) REVERT: E 19 LEU cc_start: 0.8407 (mm) cc_final: 0.8096 (mm) REVERT: E 25 ARG cc_start: 0.8464 (mtm180) cc_final: 0.8126 (mtm180) REVERT: E 26 ARG cc_start: 0.8129 (tpt90) cc_final: 0.7574 (tpt90) REVERT: E 30 MET cc_start: 0.7355 (tpt) cc_final: 0.6525 (tpt) REVERT: E 72 GLN cc_start: 0.8544 (tm-30) cc_final: 0.8268 (tm-30) REVERT: G 1 MET cc_start: 0.5720 (ppp) cc_final: 0.5350 (ppp) REVERT: G 13 GLN cc_start: 0.7768 (pp30) cc_final: 0.7467 (pp30) REVERT: G 31 LYS cc_start: 0.8806 (mtmm) cc_final: 0.8581 (mttt) REVERT: G 75 MET cc_start: 0.5089 (mpp) cc_final: 0.4240 (mpp) REVERT: G 106 LYS cc_start: 0.9142 (tptt) cc_final: 0.8881 (tptt) REVERT: G 108 VAL cc_start: 0.8889 (t) cc_final: 0.8443 (t) REVERT: G 112 MET cc_start: 0.9078 (mmp) cc_final: 0.8751 (mmt) outliers start: 4 outliers final: 2 residues processed: 1166 average time/residue: 0.2077 time to fit residues: 357.5930 Evaluate side-chains 1063 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1061 time to evaluate : 0.731 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 118 optimal weight: 2.9990 chunk 109 optimal weight: 0.0670 chunk 119 optimal weight: 1.9990 chunk 70 optimal weight: 0.5980 chunk 79 optimal weight: 6.9990 chunk 25 optimal weight: 10.0000 chunk 24 optimal weight: 5.9990 chunk 271 optimal weight: 0.4980 chunk 18 optimal weight: 2.9990 chunk 81 optimal weight: 0.9990 chunk 225 optimal weight: 7.9990 overall best weight: 0.8322 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 66 HIS ** B 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 517 GLN C 526 HIS C 677 ASN ** C1312 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1252 HIS ** D1350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 29 GLN G 33 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3678 r_free = 0.3678 target = 0.112266 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3290 r_free = 0.3290 target = 0.087078 restraints weight = 71994.863| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3354 r_free = 0.3354 target = 0.090981 restraints weight = 40886.862| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3398 r_free = 0.3398 target = 0.093726 restraints weight = 26737.301| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.095691 restraints weight = 19120.284| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3451 r_free = 0.3451 target = 0.097123 restraints weight = 14610.897| |-----------------------------------------------------------------------------| r_work (final): 0.3454 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7460 moved from start: 0.3979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 28014 Z= 0.127 Angle : 0.628 12.913 38147 Z= 0.324 Chirality : 0.043 0.186 4351 Planarity : 0.005 0.079 4731 Dihedral : 15.293 124.418 4488 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 12.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 0.04 % Allowed : 4.40 % Favored : 95.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -0.66 (0.15), residues: 3285 helix: 0.75 (0.16), residues: 1135 sheet: -0.63 (0.27), residues: 382 loop : -1.19 (0.15), residues: 1768 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG C 542 TYR 0.023 0.001 TYR D 679 PHE 0.021 0.001 PHE C 186 TRP 0.036 0.002 TRP C 183 HIS 0.006 0.001 HIS B 23 Details of bonding type rmsd covalent geometry : bond 0.00272 (28008) covalent geometry : angle 0.62624 (38141) hydrogen bonds : bond 0.03874 ( 1123) hydrogen bonds : angle 4.90206 ( 3062) metal coordination : bond 0.00533 ( 6) metal coordination : angle 3.80921 ( 6) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1152 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1151 time to evaluate : 0.935 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 9 LEU cc_start: 0.7328 (pp) cc_final: 0.6940 (pp) REVERT: A 23 HIS cc_start: 0.8130 (p-80) cc_final: 0.7459 (p-80) REVERT: A 25 LYS cc_start: 0.7983 (mmtm) cc_final: 0.7549 (mmtm) REVERT: A 39 LEU cc_start: 0.8946 (mm) cc_final: 0.8651 (mm) REVERT: A 43 LEU cc_start: 0.8482 (mm) cc_final: 0.8143 (mm) REVERT: A 44 ARG cc_start: 0.8858 (ttp-170) cc_final: 0.8612 (ttp-170) REVERT: A 46 ILE cc_start: 0.9041 (mm) cc_final: 0.8763 (mt) REVERT: A 50 SER cc_start: 0.8287 (m) cc_final: 0.7547 (p) REVERT: A 51 MET cc_start: 0.8140 (mmm) cc_final: 0.7925 (mmm) REVERT: A 57 THR cc_start: 0.6880 (m) cc_final: 0.5078 (p) REVERT: A 58 GLU cc_start: 0.5830 (tp30) cc_final: 0.5469 (tp30) REVERT: A 79 LEU cc_start: 0.9059 (mp) cc_final: 0.8621 (mp) REVERT: A 80 GLU cc_start: 0.9053 (mp0) cc_final: 0.8756 (mp0) REVERT: A 145 LYS cc_start: 0.7748 (tmtt) cc_final: 0.5930 (tmtt) REVERT: A 147 GLN cc_start: 0.8337 (pt0) cc_final: 0.7803 (pt0) REVERT: A 150 ARG cc_start: 0.8068 (ptp-170) cc_final: 0.7749 (ptp-170) REVERT: A 188 GLU cc_start: 0.8775 (pp20) cc_final: 0.8304 (pp20) REVERT: A 196 THR cc_start: 0.8400 (p) cc_final: 0.8155 (p) REVERT: A 200 LYS cc_start: 0.8097 (tmtt) cc_final: 0.7749 (mtmm) REVERT: A 212 ASP cc_start: 0.8311 (m-30) cc_final: 0.7582 (m-30) REVERT: A 214 GLU cc_start: 0.8801 (pm20) cc_final: 0.8335 (pm20) REVERT: A 215 GLU cc_start: 0.8488 (mp0) cc_final: 0.7291 (mp0) REVERT: A 218 ARG cc_start: 0.8656 (mmm160) cc_final: 0.8397 (mmm-85) REVERT: B 13 LEU cc_start: 0.6615 (tt) cc_final: 0.6330 (tp) REVERT: B 44 ARG cc_start: 0.8780 (ttm110) cc_final: 0.8401 (ttm110) REVERT: B 47 LEU cc_start: 0.8995 (mm) cc_final: 0.8239 (mm) REVERT: B 51 MET cc_start: 0.7333 (mmp) cc_final: 0.6976 (mmm) REVERT: B 77 ASP cc_start: 0.8315 (t70) cc_final: 0.8037 (t70) REVERT: B 83 LEU cc_start: 0.8892 (tp) cc_final: 0.8637 (tp) REVERT: B 84 ASN cc_start: 0.8387 (t0) cc_final: 0.8156 (t0) REVERT: B 123 ILE cc_start: 0.8367 (mm) cc_final: 0.8045 (tp) REVERT: B 125 LYS cc_start: 0.8443 (tptp) cc_final: 0.8028 (tptm) REVERT: B 141 SER cc_start: 0.7845 (m) cc_final: 0.7007 (m) REVERT: B 143 ARG cc_start: 0.8223 (mpp-170) cc_final: 0.7844 (mpp-170) REVERT: B 152 TYR cc_start: 0.8143 (t80) cc_final: 0.7687 (t80) REVERT: B 186 ASN cc_start: 0.8337 (m-40) cc_final: 0.7909 (m-40) REVERT: B 217 ILE cc_start: 0.8501 (mm) cc_final: 0.7918 (tp) REVERT: B 226 GLU cc_start: 0.8591 (mm-30) cc_final: 0.8232 (mm-30) REVERT: B 231 PHE cc_start: 0.8222 (m-80) cc_final: 0.7924 (m-80) REVERT: C 5 TYR cc_start: 0.7625 (t80) cc_final: 0.7220 (t80) REVERT: C 7 GLU cc_start: 0.8369 (mt-10) cc_final: 0.8160 (mt-10) REVERT: C 12 ARG cc_start: 0.7549 (ttm-80) cc_final: 0.7226 (ttt90) REVERT: C 17 LYS cc_start: 0.8321 (mppt) cc_final: 0.7806 (mmmt) REVERT: C 32 LEU cc_start: 0.8917 (mm) cc_final: 0.8652 (mm) REVERT: C 37 LYS cc_start: 0.7649 (mtpp) cc_final: 0.7100 (mmtm) REVERT: C 50 GLU cc_start: 0.8572 (mp0) cc_final: 0.7753 (tm-30) REVERT: C 53 PHE cc_start: 0.8468 (m-10) cc_final: 0.8122 (m-10) REVERT: C 54 ARG cc_start: 0.8063 (mmp80) cc_final: 0.7773 (mmp80) REVERT: C 84 GLU cc_start: 0.8271 (tp30) cc_final: 0.7598 (tm-30) REVERT: C 129 LEU cc_start: 0.7249 (mp) cc_final: 0.6467 (mp) REVERT: C 143 ARG cc_start: 0.7143 (mmm-85) cc_final: 0.6773 (mmm-85) REVERT: C 156 PHE cc_start: 0.7856 (m-80) cc_final: 0.7121 (m-80) REVERT: C 180 ARG cc_start: 0.6986 (ttp80) cc_final: 0.6693 (ttp80) REVERT: C 191 LYS cc_start: 0.8961 (tptp) cc_final: 0.8229 (tptp) REVERT: C 194 LEU cc_start: 0.8839 (mp) cc_final: 0.8638 (mm) REVERT: C 201 ARG cc_start: 0.7707 (mmm-85) cc_final: 0.7042 (ttt180) REVERT: C 203 LYS cc_start: 0.8084 (mmtm) cc_final: 0.7552 (mmmt) REVERT: C 218 GLU cc_start: 0.8019 (mm-30) cc_final: 0.7536 (mm-30) REVERT: C 221 LEU cc_start: 0.8948 (mt) cc_final: 0.8733 (pp) REVERT: C 227 LYS cc_start: 0.8310 (mppt) cc_final: 0.7939 (mmtm) REVERT: C 230 PHE cc_start: 0.8118 (m-10) cc_final: 0.7240 (m-10) REVERT: C 291 TYR cc_start: 0.8374 (t80) cc_final: 0.8042 (t80) REVERT: C 295 LYS cc_start: 0.8292 (mmtm) cc_final: 0.7978 (mmtm) REVERT: C 365 GLU cc_start: 0.8442 (tp30) cc_final: 0.6837 (tm-30) REVERT: C 367 TYR cc_start: 0.8539 (t80) cc_final: 0.8071 (t80) REVERT: C 368 ARG cc_start: 0.8719 (ptp90) cc_final: 0.8277 (ptt90) REVERT: C 382 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8337 (pt0) REVERT: C 385 PHE cc_start: 0.8848 (t80) cc_final: 0.8176 (t80) REVERT: C 386 GLU cc_start: 0.8596 (mm-30) cc_final: 0.8200 (mm-30) REVERT: C 396 ASP cc_start: 0.7422 (p0) cc_final: 0.6972 (p0) REVERT: C 403 MET cc_start: 0.8503 (tmm) cc_final: 0.8132 (tmm) REVERT: C 404 LYS cc_start: 0.9110 (mmmt) cc_final: 0.8816 (mmmt) REVERT: C 407 ARG cc_start: 0.8350 (tpp80) cc_final: 0.7240 (tpp80) REVERT: C 429 MET cc_start: 0.8844 (mmp) cc_final: 0.8298 (mmm) REVERT: C 439 LYS cc_start: 0.8680 (mppt) cc_final: 0.8464 (mmtm) REVERT: C 452 ARG cc_start: 0.7589 (ttt-90) cc_final: 0.7083 (ttt90) REVERT: C 454 ARG cc_start: 0.8017 (mtt-85) cc_final: 0.7610 (ttm-80) REVERT: C 458 GLU cc_start: 0.8405 (mt-10) cc_final: 0.7810 (mt-10) REVERT: C 462 ASN cc_start: 0.8901 (m110) cc_final: 0.8326 (m-40) REVERT: C 466 VAL cc_start: 0.9001 (t) cc_final: 0.8280 (t) REVERT: C 470 ARG cc_start: 0.9031 (mtt180) cc_final: 0.8320 (mmp80) REVERT: C 473 ARG cc_start: 0.8753 (ttt-90) cc_final: 0.8482 (ttp80) REVERT: C 477 GLU cc_start: 0.8458 (tm-30) cc_final: 0.8222 (tm-30) REVERT: C 488 MET cc_start: 0.7347 (tpt) cc_final: 0.7130 (tpt) REVERT: C 506 PHE cc_start: 0.8530 (m-80) cc_final: 0.8211 (m-10) REVERT: C 510 GLN cc_start: 0.7529 (tp40) cc_final: 0.7291 (tp40) REVERT: C 511 LEU cc_start: 0.8308 (mp) cc_final: 0.7823 (mm) REVERT: C 515 MET cc_start: 0.6196 (ppp) cc_final: 0.5886 (ppp) REVERT: C 519 ASN cc_start: 0.7274 (m110) cc_final: 0.6738 (m110) REVERT: C 524 ILE cc_start: 0.8684 (tp) cc_final: 0.8391 (tp) REVERT: C 533 LEU cc_start: 0.8009 (mt) cc_final: 0.7695 (mm) REVERT: C 551 HIS cc_start: 0.7577 (t-90) cc_final: 0.7093 (t-90) REVERT: C 554 HIS cc_start: 0.8066 (m170) cc_final: 0.7648 (m170) REVERT: C 557 ARG cc_start: 0.6933 (mtt90) cc_final: 0.6223 (mmt90) REVERT: C 568 ASN cc_start: 0.8858 (p0) cc_final: 0.8556 (p0) REVERT: C 573 ASN cc_start: 0.8273 (p0) cc_final: 0.8059 (p0) REVERT: C 574 SER cc_start: 0.8682 (m) cc_final: 0.7897 (p) REVERT: C 578 TYR cc_start: 0.8265 (m-80) cc_final: 0.8000 (m-10) REVERT: C 582 ASN cc_start: 0.8565 (t0) cc_final: 0.8280 (t0) REVERT: C 584 TYR cc_start: 0.8539 (m-80) cc_final: 0.8007 (m-80) REVERT: C 588 GLU cc_start: 0.6354 (pp20) cc_final: 0.2780 (pm20) REVERT: C 589 THR cc_start: 0.8234 (t) cc_final: 0.7200 (m) REVERT: C 591 TYR cc_start: 0.8139 (m-80) cc_final: 0.7397 (m-10) REVERT: C 592 ARG cc_start: 0.8264 (ttt180) cc_final: 0.7329 (ttt-90) REVERT: C 593 LYS cc_start: 0.8576 (tptt) cc_final: 0.8278 (tppt) REVERT: C 599 VAL cc_start: 0.8957 (t) cc_final: 0.8489 (p) REVERT: C 600 THR cc_start: 0.8591 (m) cc_final: 0.8275 (t) REVERT: C 606 LEU cc_start: 0.8026 (mm) cc_final: 0.7134 (mm) REVERT: C 654 ASP cc_start: 0.6653 (m-30) cc_final: 0.6010 (m-30) REVERT: C 658 GLN cc_start: 0.8800 (mt0) cc_final: 0.7912 (mp10) REVERT: C 663 VAL cc_start: 0.8687 (m) cc_final: 0.8451 (p) REVERT: C 672 GLU cc_start: 0.8105 (pm20) cc_final: 0.7646 (pm20) REVERT: C 684 ASN cc_start: 0.7611 (m-40) cc_final: 0.7014 (m-40) REVERT: C 685 MET cc_start: 0.8319 (mmp) cc_final: 0.7684 (mmp) REVERT: C 688 GLN cc_start: 0.7907 (mt0) cc_final: 0.7157 (mp10) REVERT: C 705 GLU cc_start: 0.7966 (mp0) cc_final: 0.7723 (mp0) REVERT: C 717 VAL cc_start: 0.8348 (t) cc_final: 0.7939 (p) REVERT: C 725 GLN cc_start: 0.7962 (mt0) cc_final: 0.7665 (mp10) REVERT: C 728 ASP cc_start: 0.7948 (t0) cc_final: 0.7423 (t70) REVERT: C 753 LEU cc_start: 0.8663 (mp) cc_final: 0.8079 (tt) REVERT: C 758 ARG cc_start: 0.7672 (tpt170) cc_final: 0.7312 (tpt170) REVERT: C 762 ASN cc_start: 0.8200 (m-40) cc_final: 0.7895 (t0) REVERT: C 765 ILE cc_start: 0.7706 (tp) cc_final: 0.7344 (mp) REVERT: C 781 ASP cc_start: 0.6078 (t0) cc_final: 0.5771 (t0) REVERT: C 799 ASN cc_start: 0.7922 (m110) cc_final: 0.7692 (m110) REVERT: C 834 GLN cc_start: 0.6968 (mm-40) cc_final: 0.5883 (mp-120) REVERT: C 859 GLU cc_start: 0.7658 (tp30) cc_final: 0.7331 (tm-30) REVERT: C 883 LEU cc_start: 0.8327 (mt) cc_final: 0.8125 (mt) REVERT: C 924 VAL cc_start: 0.5826 (m) cc_final: 0.5109 (t) REVERT: C 932 GLN cc_start: 0.7992 (tp-100) cc_final: 0.7283 (tm-30) REVERT: C 934 PHE cc_start: 0.7808 (m-80) cc_final: 0.6031 (m-80) REVERT: C 948 ILE cc_start: 0.8862 (mt) cc_final: 0.8622 (tt) REVERT: C 951 MET cc_start: 0.8782 (mmp) cc_final: 0.7893 (mmm) REVERT: C 955 GLN cc_start: 0.9179 (mt0) cc_final: 0.8483 (mp10) REVERT: C 957 LYS cc_start: 0.8953 (mtmt) cc_final: 0.8694 (ptpt) REVERT: C 958 LYS cc_start: 0.9199 (tttm) cc_final: 0.8927 (pttm) REVERT: C 959 ASP cc_start: 0.8904 (m-30) cc_final: 0.8614 (m-30) REVERT: C 960 LEU cc_start: 0.8754 (mp) cc_final: 0.8102 (pp) REVERT: C 964 LEU cc_start: 0.9139 (tp) cc_final: 0.8893 (tp) REVERT: C 994 ARG cc_start: 0.8066 (ptp-170) cc_final: 0.7685 (ttp80) REVERT: C 1022 LYS cc_start: 0.9129 (mtpp) cc_final: 0.8418 (mtmm) REVERT: C 1023 HIS cc_start: 0.8961 (m90) cc_final: 0.8432 (m90) REVERT: C 1025 PHE cc_start: 0.8300 (t80) cc_final: 0.7998 (t80) REVERT: C 1026 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8062 (mm-30) REVERT: C 1027 LYS cc_start: 0.9100 (mmtm) cc_final: 0.8557 (mttt) REVERT: C 1029 LEU cc_start: 0.8828 (tt) cc_final: 0.8503 (tt) REVERT: C 1030 GLU cc_start: 0.8821 (mt-10) cc_final: 0.7504 (mt-10) REVERT: C 1033 ARG cc_start: 0.8951 (ptt90) cc_final: 0.8296 (ptt90) REVERT: C 1034 ARG cc_start: 0.9135 (ptt90) cc_final: 0.8740 (ttp80) REVERT: C 1049 ILE cc_start: 0.8898 (tt) cc_final: 0.8606 (tt) REVERT: C 1051 LYS cc_start: 0.7769 (mmpt) cc_final: 0.7240 (mmpt) REVERT: C 1057 LYS cc_start: 0.8769 (ttmt) cc_final: 0.8334 (mtpp) REVERT: C 1058 ARG cc_start: 0.8142 (mmt180) cc_final: 0.7260 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8300 (ttm110) cc_final: 0.8027 (ttp-110) REVERT: C 1061 GLN cc_start: 0.7862 (pt0) cc_final: 0.7144 (pt0) REVERT: C 1064 ASP cc_start: 0.5968 (m-30) cc_final: 0.5145 (m-30) REVERT: C 1066 MET cc_start: 0.7041 (mmm) cc_final: 0.6473 (mmp) REVERT: C 1084 ASP cc_start: 0.7695 (p0) cc_final: 0.7142 (p0) REVERT: C 1109 ILE cc_start: 0.8105 (pt) cc_final: 0.7902 (pt) REVERT: C 1111 GLN cc_start: 0.7670 (mp10) cc_final: 0.7422 (mp10) REVERT: C 1119 MET cc_start: 0.8108 (mmm) cc_final: 0.7743 (mmp) REVERT: C 1127 LYS cc_start: 0.9077 (ttmt) cc_final: 0.8756 (ttmm) REVERT: C 1128 ILE cc_start: 0.9054 (mm) cc_final: 0.8748 (pt) REVERT: C 1131 MET cc_start: 0.8809 (tpt) cc_final: 0.8028 (tpp) REVERT: C 1140 LYS cc_start: 0.8898 (ptpt) cc_final: 0.8565 (pmtt) REVERT: C 1142 ARG cc_start: 0.8561 (ttm-80) cc_final: 0.8262 (ttt180) REVERT: C 1166 ASP cc_start: 0.8897 (m-30) cc_final: 0.8413 (p0) REVERT: C 1167 GLU cc_start: 0.8894 (mp0) cc_final: 0.8184 (mp0) REVERT: C 1168 GLU cc_start: 0.8589 (pt0) cc_final: 0.7739 (pm20) REVERT: C 1171 ARG cc_start: 0.8714 (ptp-110) cc_final: 0.8282 (ptp-110) REVERT: C 1174 GLU cc_start: 0.8220 (pp20) cc_final: 0.7304 (pp20) REVERT: C 1175 ASN cc_start: 0.8507 (t0) cc_final: 0.8108 (m110) REVERT: C 1196 LYS cc_start: 0.8787 (mmtp) cc_final: 0.8483 (mttt) REVERT: C 1198 LEU cc_start: 0.8757 (mm) cc_final: 0.8514 (mm) REVERT: C 1204 LEU cc_start: 0.8393 (mm) cc_final: 0.8163 (mm) REVERT: C 1213 TYR cc_start: 0.6781 (m-80) cc_final: 0.6090 (m-80) REVERT: C 1227 VAL cc_start: 0.8421 (m) cc_final: 0.8131 (p) REVERT: C 1232 MET cc_start: 0.7193 (tmm) cc_final: 0.6655 (tmm) REVERT: C 1234 LYS cc_start: 0.7747 (tttp) cc_final: 0.7368 (ttpt) REVERT: C 1254 VAL cc_start: 0.8959 (p) cc_final: 0.8671 (m) REVERT: C 1268 GLN cc_start: 0.5369 (mp10) cc_final: 0.4906 (mp10) REVERT: C 1269 ARG cc_start: 0.6878 (tmm-80) cc_final: 0.6363 (tmm-80) REVERT: C 1273 MET cc_start: 0.8245 (ptm) cc_final: 0.7916 (mtm) REVERT: C 1279 GLU cc_start: 0.8568 (pt0) cc_final: 0.7960 (pp20) REVERT: C 1301 ARG cc_start: 0.8449 (ptt-90) cc_final: 0.7795 (ptt180) REVERT: C 1304 MET cc_start: 0.8462 (ppp) cc_final: 0.8165 (ppp) REVERT: C 1307 ASN cc_start: 0.8503 (t0) cc_final: 0.7926 (t0) REVERT: C 1324 ASN cc_start: 0.8891 (m110) cc_final: 0.8456 (m110) REVERT: C 1329 GLU cc_start: 0.8893 (mt-10) cc_final: 0.8423 (mt-10) REVERT: C 1336 ASN cc_start: 0.7981 (p0) cc_final: 0.7679 (p0) REVERT: C 1338 GLU cc_start: 0.7119 (pt0) cc_final: 0.6814 (pm20) REVERT: D 18 ASP cc_start: 0.7828 (m-30) cc_final: 0.7114 (m-30) REVERT: D 21 LYS cc_start: 0.8331 (tttm) cc_final: 0.7507 (tptt) REVERT: D 39 LYS cc_start: 0.8592 (mttp) cc_final: 0.8328 (mmmt) REVERT: D 50 LYS cc_start: 0.8903 (ttpt) cc_final: 0.8439 (tptt) REVERT: D 57 PHE cc_start: 0.8177 (m-80) cc_final: 0.7756 (m-80) REVERT: D 84 ILE cc_start: 0.8187 (pt) cc_final: 0.7803 (tt) REVERT: D 91 GLU cc_start: 0.7861 (tt0) cc_final: 0.7462 (tm-30) REVERT: D 100 GLU cc_start: 0.7488 (pm20) cc_final: 0.7024 (pm20) REVERT: D 136 GLU cc_start: 0.8409 (pm20) cc_final: 0.8159 (pm20) REVERT: D 137 ARG cc_start: 0.8810 (mtm-85) cc_final: 0.8333 (mtm-85) REVERT: D 156 ARG cc_start: 0.8526 (ttp80) cc_final: 0.8278 (tpt90) REVERT: D 159 ILE cc_start: 0.8582 (pt) cc_final: 0.8182 (tp) REVERT: D 179 LYS cc_start: 0.5718 (mttt) cc_final: 0.5273 (ttmm) REVERT: D 180 MET cc_start: 0.6989 (mmm) cc_final: 0.6579 (mmm) REVERT: D 186 GLN cc_start: 0.8796 (pt0) cc_final: 0.8513 (pt0) REVERT: D 189 LEU cc_start: 0.8951 (tp) cc_final: 0.8550 (pp) REVERT: D 192 MET cc_start: 0.7892 (mmt) cc_final: 0.7672 (mmp) REVERT: D 211 GLU cc_start: 0.7498 (tt0) cc_final: 0.7165 (tt0) REVERT: D 216 LYS cc_start: 0.9208 (mtpp) cc_final: 0.8773 (mmmm) REVERT: D 237 MET cc_start: 0.7882 (mpp) cc_final: 0.7386 (mtp) REVERT: D 238 ILE cc_start: 0.8227 (mm) cc_final: 0.7642 (tp) REVERT: D 242 LEU cc_start: 0.8474 (tt) cc_final: 0.8243 (tt) REVERT: D 255 LEU cc_start: 0.7905 (pp) cc_final: 0.7282 (mp) REVERT: D 266 ASN cc_start: 0.8380 (m110) cc_final: 0.7872 (m110) REVERT: D 267 ASP cc_start: 0.8320 (m-30) cc_final: 0.7913 (m-30) REVERT: D 270 ARG cc_start: 0.8289 (mtp-110) cc_final: 0.7768 (mtp-110) REVERT: D 278 ARG cc_start: 0.8566 (mtp180) cc_final: 0.8280 (mmm160) REVERT: D 280 LYS cc_start: 0.8747 (mmtm) cc_final: 0.8172 (mmmt) REVERT: D 282 LEU cc_start: 0.8879 (tp) cc_final: 0.8663 (tp) REVERT: D 291 ILE cc_start: 0.8693 (mt) cc_final: 0.8155 (pt) REVERT: D 293 ARG cc_start: 0.8589 (mtm-85) cc_final: 0.8155 (mtm180) REVERT: D 294 ASN cc_start: 0.8763 (m110) cc_final: 0.8301 (m110) REVERT: D 295 GLU cc_start: 0.8732 (mm-30) cc_final: 0.8307 (mm-30) REVERT: D 298 MET cc_start: 0.8532 (mmp) cc_final: 0.7823 (mmp) REVERT: D 304 ASP cc_start: 0.8217 (m-30) cc_final: 0.7773 (m-30) REVERT: D 307 LEU cc_start: 0.8025 (tt) cc_final: 0.7704 (tt) REVERT: D 325 LYS cc_start: 0.8343 (mttt) cc_final: 0.7943 (mttt) REVERT: D 330 MET cc_start: 0.8614 (mpp) cc_final: 0.8411 (mpp) REVERT: D 334 LYS cc_start: 0.8015 (mtpp) cc_final: 0.7659 (tppt) REVERT: D 337 ARG cc_start: 0.8257 (mmt-90) cc_final: 0.7472 (mmp80) REVERT: D 339 ARG cc_start: 0.8067 (mtp180) cc_final: 0.7282 (mtm-85) REVERT: D 341 ASN cc_start: 0.7646 (m110) cc_final: 0.7438 (p0) REVERT: D 343 LEU cc_start: 0.8709 (mm) cc_final: 0.8420 (mm) REVERT: D 345 LYS cc_start: 0.7594 (pttm) cc_final: 0.6946 (ptpt) REVERT: D 348 ASP cc_start: 0.7400 (m-30) cc_final: 0.7052 (t0) REVERT: D 360 TYR cc_start: 0.8665 (p90) cc_final: 0.8460 (p90) REVERT: D 361 LEU cc_start: 0.8712 (mt) cc_final: 0.8117 (pt) REVERT: D 365 GLN cc_start: 0.7904 (pt0) cc_final: 0.7426 (pt0) REVERT: D 371 LYS cc_start: 0.8414 (mttt) cc_final: 0.8094 (mtmm) REVERT: D 375 GLU cc_start: 0.8508 (tp30) cc_final: 0.7340 (tm-30) REVERT: D 378 LYS cc_start: 0.8768 (tttm) cc_final: 0.8492 (mttm) REVERT: D 384 LYS cc_start: 0.8904 (tptp) cc_final: 0.8662 (tptp) REVERT: D 388 ARG cc_start: 0.8338 (mmm160) cc_final: 0.8051 (mmm160) REVERT: D 395 LYS cc_start: 0.9105 (mmtt) cc_final: 0.8737 (mmmt) REVERT: D 398 LYS cc_start: 0.8954 (ttmt) cc_final: 0.8569 (pttp) REVERT: D 400 MET cc_start: 0.9038 (mtm) cc_final: 0.8223 (mtt) REVERT: D 402 GLU cc_start: 0.8679 (mm-30) cc_final: 0.8446 (mm-30) REVERT: D 404 GLU cc_start: 0.8382 (pm20) cc_final: 0.8175 (mp0) REVERT: D 414 GLU cc_start: 0.8541 (mp0) cc_final: 0.8013 (mp0) REVERT: D 435 GLN cc_start: 0.6494 (mp10) cc_final: 0.6128 (mp10) REVERT: D 437 PHE cc_start: 0.6930 (m-10) cc_final: 0.6694 (m-80) REVERT: D 438 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7384 (mm-30) REVERT: D 448 GLN cc_start: 0.7196 (mm-40) cc_final: 0.6411 (mm-40) REVERT: D 465 GLN cc_start: 0.7803 (mp10) cc_final: 0.7588 (mp10) REVERT: D 475 GLU cc_start: 0.7253 (tm-30) cc_final: 0.7041 (tm-30) REVERT: D 477 GLN cc_start: 0.8566 (mt0) cc_final: 0.7753 (mm-40) REVERT: D 485 MET cc_start: 0.7490 (mmp) cc_final: 0.7012 (mmm) REVERT: D 490 ILE cc_start: 0.7492 (pt) cc_final: 0.6554 (mt) REVERT: D 491 LEU cc_start: 0.7496 (mt) cc_final: 0.6447 (tp) REVERT: D 510 LEU cc_start: 0.8857 (mm) cc_final: 0.8613 (mm) REVERT: D 512 TYR cc_start: 0.8236 (t80) cc_final: 0.7916 (t80) REVERT: D 532 GLU cc_start: 0.8337 (mm-30) cc_final: 0.7719 (mp0) REVERT: D 555 TYR cc_start: 0.7964 (m-80) cc_final: 0.6849 (m-80) REVERT: D 580 TRP cc_start: 0.8014 (t-100) cc_final: 0.7729 (t-100) REVERT: D 583 VAL cc_start: 0.8458 (t) cc_final: 0.8175 (p) REVERT: D 585 LYS cc_start: 0.7591 (ptmt) cc_final: 0.6841 (tttt) REVERT: D 589 TYR cc_start: 0.8192 (t80) cc_final: 0.7206 (t80) REVERT: D 599 LYS cc_start: 0.8856 (mmmt) cc_final: 0.8407 (mmtm) REVERT: D 603 LYS cc_start: 0.9043 (ptpt) cc_final: 0.8711 (pttt) REVERT: D 604 MET cc_start: 0.8177 (tmm) cc_final: 0.7951 (tmm) REVERT: D 608 CYS cc_start: 0.8947 (m) cc_final: 0.8682 (m) REVERT: D 614 LEU cc_start: 0.8584 (mt) cc_final: 0.7925 (tp) REVERT: D 625 MET cc_start: 0.8269 (mtt) cc_final: 0.7977 (ttm) REVERT: D 626 TYR cc_start: 0.7930 (m-10) cc_final: 0.7426 (m-80) REVERT: D 634 ARG cc_start: 0.7848 (mmm160) cc_final: 0.7541 (tpm170) REVERT: D 644 MET cc_start: 0.7008 (mpp) cc_final: 0.6641 (mpp) REVERT: D 658 GLU cc_start: 0.8543 (tt0) cc_final: 0.8152 (tt0) REVERT: D 660 GLU cc_start: 0.8829 (tp30) cc_final: 0.8533 (tp30) REVERT: D 665 GLN cc_start: 0.8048 (tp-100) cc_final: 0.7677 (tm-30) REVERT: D 666 GLU cc_start: 0.8688 (mt-10) cc_final: 0.7958 (mt-10) REVERT: D 668 PHE cc_start: 0.8160 (t80) cc_final: 0.7893 (t80) REVERT: D 677 GLU cc_start: 0.8864 (tt0) cc_final: 0.8652 (mm-30) REVERT: D 692 ARG cc_start: 0.8840 (ttp-170) cc_final: 0.8534 (mtm110) REVERT: D 695 LYS cc_start: 0.8759 (mmtt) cc_final: 0.8149 (pttt) REVERT: D 697 MET cc_start: 0.8372 (ppp) cc_final: 0.8021 (ppp) REVERT: D 699 ASP cc_start: 0.7600 (m-30) cc_final: 0.6956 (m-30) REVERT: D 702 GLN cc_start: 0.8119 (pp30) cc_final: 0.7544 (pp30) REVERT: D 715 LYS cc_start: 0.8525 (tppt) cc_final: 0.8319 (tppt) REVERT: D 731 ARG cc_start: 0.7162 (mmm160) cc_final: 0.6707 (mmm160) REVERT: D 738 ARG cc_start: 0.8551 (ttm110) cc_final: 0.8178 (ttm110) REVERT: D 743 MET cc_start: 0.6855 (ppp) cc_final: 0.6632 (ppp) REVERT: D 759 ILE cc_start: 0.7807 (mm) cc_final: 0.7523 (mm) REVERT: D 771 GLN cc_start: 0.8443 (mt0) cc_final: 0.8164 (mt0) REVERT: D 772 TYR cc_start: 0.7932 (t80) cc_final: 0.7271 (t80) REVERT: D 773 PHE cc_start: 0.7955 (t80) cc_final: 0.7419 (t80) REVERT: D 774 ILE cc_start: 0.8531 (pt) cc_final: 0.8105 (pt) REVERT: D 777 HIS cc_start: 0.8428 (m90) cc_final: 0.7861 (m90) REVERT: D 781 LYS cc_start: 0.9104 (ttmm) cc_final: 0.8884 (ttmm) REVERT: D 788 LEU cc_start: 0.8956 (tt) cc_final: 0.8543 (mt) REVERT: D 789 LYS cc_start: 0.8709 (ptmm) cc_final: 0.8465 (ptmm) REVERT: D 792 ASN cc_start: 0.8199 (m-40) cc_final: 0.7970 (m-40) REVERT: D 800 LEU cc_start: 0.8768 (mp) cc_final: 0.8509 (mt) REVERT: D 823 THR cc_start: 0.8475 (t) cc_final: 0.8243 (p) REVERT: D 833 GLU cc_start: 0.7043 (tp30) cc_final: 0.6631 (tp30) REVERT: D 836 ARG cc_start: 0.8616 (mpp-170) cc_final: 0.8144 (ttp80) REVERT: D 843 VAL cc_start: 0.8560 (t) cc_final: 0.8175 (p) REVERT: D 863 LEU cc_start: 0.7881 (tp) cc_final: 0.7623 (pp) REVERT: D 869 CYS cc_start: 0.8424 (t) cc_final: 0.7418 (t) REVERT: D 872 LEU cc_start: 0.9004 (tt) cc_final: 0.8590 (mt) REVERT: D 892 PHE cc_start: 0.7770 (m-80) cc_final: 0.7481 (m-80) REVERT: D 897 HIS cc_start: 0.7724 (m90) cc_final: 0.7148 (m90) REVERT: D 913 GLU cc_start: 0.5932 (pm20) cc_final: 0.5349 (mp0) REVERT: D 917 VAL cc_start: 0.8652 (p) cc_final: 0.7633 (p) REVERT: D 921 GLN cc_start: 0.8495 (mt0) cc_final: 0.7790 (tt0) REVERT: D 922 SER cc_start: 0.8714 (m) cc_final: 0.8467 (p) REVERT: D 932 MET cc_start: 0.6482 (ppp) cc_final: 0.6201 (ppp) REVERT: D 950 ILE cc_start: 0.8092 (mt) cc_final: 0.7712 (mm) REVERT: D 979 ASN cc_start: 0.8740 (m-40) cc_final: 0.8320 (p0) REVERT: D 990 ARG cc_start: 0.7848 (ptp-170) cc_final: 0.7204 (ttp-110) REVERT: D 992 LYS cc_start: 0.8265 (mmtm) cc_final: 0.7977 (ptpt) REVERT: D 1095 MET cc_start: 0.6246 (tpp) cc_final: 0.5988 (tpp) REVERT: D 1138 LEU cc_start: 0.9112 (mp) cc_final: 0.8786 (mm) REVERT: D 1140 ARG cc_start: 0.7931 (mtt180) cc_final: 0.7654 (mtt90) REVERT: D 1148 ARG cc_start: 0.6358 (ttm-80) cc_final: 0.5624 (mmm-85) REVERT: D 1174 ARG cc_start: 0.7550 (tpp-160) cc_final: 0.6440 (tpt170) REVERT: D 1187 GLU cc_start: 0.7919 (pt0) cc_final: 0.7435 (pt0) REVERT: D 1221 LEU cc_start: 0.8622 (tp) cc_final: 0.8297 (tp) REVERT: D 1222 ARG cc_start: 0.8155 (ptt180) cc_final: 0.7454 (tmm-80) REVERT: D 1231 ARG cc_start: 0.8508 (ppt170) cc_final: 0.7759 (ttp80) REVERT: D 1238 GLN cc_start: 0.8392 (tp40) cc_final: 0.7818 (tp40) REVERT: D 1242 ARG cc_start: 0.7443 (ptp90) cc_final: 0.7073 (ttp80) REVERT: D 1247 LYS cc_start: 0.8124 (tmtt) cc_final: 0.7687 (tptt) REVERT: D 1249 ASN cc_start: 0.8428 (t0) cc_final: 0.7825 (t0) REVERT: D 1259 GLN cc_start: 0.8642 (mm-40) cc_final: 0.8112 (tp40) REVERT: D 1262 ARG cc_start: 0.7603 (ttp-110) cc_final: 0.6996 (ttp-110) REVERT: D 1266 ILE cc_start: 0.8016 (mm) cc_final: 0.7757 (mt) REVERT: D 1268 ASN cc_start: 0.7962 (m110) cc_final: 0.7631 (p0) REVERT: D 1281 GLU cc_start: 0.8405 (tm-30) cc_final: 0.7919 (tm-30) REVERT: D 1283 SER cc_start: 0.8849 (t) cc_final: 0.8300 (p) REVERT: D 1286 LYS cc_start: 0.9062 (ttpt) cc_final: 0.8706 (ttpp) REVERT: D 1298 VAL cc_start: 0.7760 (m) cc_final: 0.7262 (p) REVERT: D 1302 TYR cc_start: 0.8570 (p90) cc_final: 0.8251 (p90) REVERT: D 1309 ILE cc_start: 0.8287 (pt) cc_final: 0.7865 (mt) REVERT: D 1311 LYS cc_start: 0.8657 (mmmt) cc_final: 0.8410 (mmmt) REVERT: D 1314 LEU cc_start: 0.8665 (mt) cc_final: 0.8393 (mt) REVERT: D 1330 ARG cc_start: 0.8221 (ttm110) cc_final: 0.7880 (ttp-110) REVERT: D 1343 GLU cc_start: 0.7090 (tm-30) cc_final: 0.6872 (tm-30) REVERT: D 1365 TYR cc_start: 0.8334 (t80) cc_final: 0.8051 (t80) REVERT: D 1367 GLN cc_start: 0.8675 (tt0) cc_final: 0.8313 (mt0) REVERT: E 15 ASN cc_start: 0.8130 (t0) cc_final: 0.7898 (t0) REVERT: E 19 LEU cc_start: 0.8428 (mm) cc_final: 0.8186 (mm) REVERT: E 25 ARG cc_start: 0.8492 (mtm180) cc_final: 0.8122 (mtm180) REVERT: E 26 ARG cc_start: 0.8205 (tpt90) cc_final: 0.7616 (tpt90) REVERT: E 30 MET cc_start: 0.7346 (tpt) cc_final: 0.6426 (tpt) REVERT: E 72 GLN cc_start: 0.8557 (tm-30) cc_final: 0.8262 (tm-30) REVERT: G 13 GLN cc_start: 0.7747 (pp30) cc_final: 0.7325 (pp30) REVERT: G 27 ARG cc_start: 0.8806 (ptp90) cc_final: 0.8581 (ptt-90) REVERT: G 75 MET cc_start: 0.5091 (mpp) cc_final: 0.4448 (mpp) REVERT: G 106 LYS cc_start: 0.9151 (tptt) cc_final: 0.8879 (tptt) REVERT: G 112 MET cc_start: 0.9072 (mmp) cc_final: 0.8711 (mmt) outliers start: 1 outliers final: 0 residues processed: 1152 average time/residue: 0.2144 time to fit residues: 365.2909 Evaluate side-chains 1057 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1057 time to evaluate : 1.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 224 optimal weight: 0.9980 chunk 133 optimal weight: 4.9990 chunk 293 optimal weight: 0.2980 chunk 188 optimal weight: 4.9990 chunk 153 optimal weight: 0.2980 chunk 297 optimal weight: 1.9990 chunk 15 optimal weight: 8.9990 chunk 124 optimal weight: 8.9990 chunk 44 optimal weight: 0.9980 chunk 19 optimal weight: 0.8980 chunk 141 optimal weight: 10.0000 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 66 HIS ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 517 GLN C 526 HIS C 677 ASN C 752 ASN C1257 GLN ** C1312 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 266 ASN D 469 HIS ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1049 GLN D1252 HIS ** D1350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 29 GLN G 33 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3714 r_free = 0.3714 target = 0.116756 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3324 r_free = 0.3324 target = 0.091240 restraints weight = 70547.343| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3387 r_free = 0.3387 target = 0.095149 restraints weight = 40615.118| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3430 r_free = 0.3430 target = 0.097899 restraints weight = 26712.952| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.099877 restraints weight = 19232.136| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.101233 restraints weight = 14788.912| |-----------------------------------------------------------------------------| r_work (final): 0.3455 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7449 moved from start: 0.4315 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 28014 Z= 0.124 Angle : 0.636 10.466 38147 Z= 0.330 Chirality : 0.044 0.180 4351 Planarity : 0.004 0.088 4731 Dihedral : 15.253 124.790 4488 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 12.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.38 % Favored : 95.62 % Rotamer: Outliers : 0.07 % Allowed : 2.63 % Favored : 97.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -0.62 (0.15), residues: 3285 helix: 0.76 (0.16), residues: 1120 sheet: -0.57 (0.27), residues: 396 loop : -1.16 (0.15), residues: 1769 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.000 ARG D1284 TYR 0.024 0.001 TYR D 679 PHE 0.028 0.001 PHE D 629 TRP 0.063 0.002 TRP C 183 HIS 0.006 0.001 HIS C 150 Details of bonding type rmsd covalent geometry : bond 0.00267 (28008) covalent geometry : angle 0.63494 (38141) hydrogen bonds : bond 0.03837 ( 1123) hydrogen bonds : angle 4.88305 ( 3062) metal coordination : bond 0.00407 ( 6) metal coordination : angle 3.12676 ( 6) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1125 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1123 time to evaluate : 0.981 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 HIS cc_start: 0.8453 (p-80) cc_final: 0.7829 (p-80) REVERT: A 25 LYS cc_start: 0.7829 (mmtm) cc_final: 0.7578 (mmtm) REVERT: A 46 ILE cc_start: 0.9020 (mm) cc_final: 0.8752 (mt) REVERT: A 50 SER cc_start: 0.8349 (m) cc_final: 0.7769 (p) REVERT: A 57 THR cc_start: 0.6930 (m) cc_final: 0.5087 (p) REVERT: A 58 GLU cc_start: 0.5804 (tp30) cc_final: 0.5549 (tp30) REVERT: A 79 LEU cc_start: 0.9012 (mp) cc_final: 0.8543 (mp) REVERT: A 80 GLU cc_start: 0.9013 (mp0) cc_final: 0.8596 (mp0) REVERT: A 125 LYS cc_start: 0.7828 (ttpp) cc_final: 0.7521 (ttpp) REVERT: A 140 ILE cc_start: 0.8640 (tp) cc_final: 0.8429 (tp) REVERT: A 142 MET cc_start: 0.7602 (mmp) cc_final: 0.7058 (mmm) REVERT: A 145 LYS cc_start: 0.7834 (tmtt) cc_final: 0.6174 (tmtt) REVERT: A 147 GLN cc_start: 0.8364 (pt0) cc_final: 0.7917 (pt0) REVERT: A 150 ARG cc_start: 0.8039 (ptp-170) cc_final: 0.7796 (ptp-170) REVERT: A 188 GLU cc_start: 0.8787 (pp20) cc_final: 0.8236 (pp20) REVERT: A 200 LYS cc_start: 0.8148 (tmtt) cc_final: 0.7748 (tmtt) REVERT: A 211 ILE cc_start: 0.7974 (mm) cc_final: 0.7771 (mm) REVERT: A 214 GLU cc_start: 0.8666 (pm20) cc_final: 0.7941 (pm20) REVERT: B 44 ARG cc_start: 0.8843 (ttm110) cc_final: 0.8454 (ttm110) REVERT: B 47 LEU cc_start: 0.8988 (mm) cc_final: 0.8288 (mm) REVERT: B 51 MET cc_start: 0.7288 (mmp) cc_final: 0.6986 (mmm) REVERT: B 56 VAL cc_start: 0.8313 (t) cc_final: 0.8024 (p) REVERT: B 83 LEU cc_start: 0.8878 (tp) cc_final: 0.8630 (tp) REVERT: B 84 ASN cc_start: 0.8407 (t0) cc_final: 0.8183 (t0) REVERT: B 128 HIS cc_start: 0.7666 (t70) cc_final: 0.6866 (t-90) REVERT: B 141 SER cc_start: 0.7796 (m) cc_final: 0.6787 (m) REVERT: B 143 ARG cc_start: 0.8129 (mpp-170) cc_final: 0.7845 (mpp-170) REVERT: B 152 TYR cc_start: 0.8154 (t80) cc_final: 0.7633 (t80) REVERT: B 182 ARG cc_start: 0.6489 (ttp80) cc_final: 0.6263 (ttp80) REVERT: B 217 ILE cc_start: 0.8391 (mm) cc_final: 0.7714 (tp) REVERT: B 226 GLU cc_start: 0.8658 (mm-30) cc_final: 0.8218 (mm-30) REVERT: B 231 PHE cc_start: 0.8208 (m-80) cc_final: 0.7879 (m-80) REVERT: C 7 GLU cc_start: 0.8356 (mt-10) cc_final: 0.8100 (mt-10) REVERT: C 9 LYS cc_start: 0.8407 (mmtt) cc_final: 0.8022 (mmmm) REVERT: C 12 ARG cc_start: 0.7410 (ttm-80) cc_final: 0.6990 (ttt90) REVERT: C 13 LYS cc_start: 0.8356 (tmtt) cc_final: 0.8051 (tptt) REVERT: C 17 LYS cc_start: 0.8294 (mppt) cc_final: 0.7740 (mmmt) REVERT: C 32 LEU cc_start: 0.8914 (mm) cc_final: 0.8620 (mm) REVERT: C 37 LYS cc_start: 0.7718 (mtpp) cc_final: 0.7151 (mmtm) REVERT: C 40 GLU cc_start: 0.6968 (tp30) cc_final: 0.6708 (tp30) REVERT: C 50 GLU cc_start: 0.8502 (mp0) cc_final: 0.7776 (tm-30) REVERT: C 53 PHE cc_start: 0.8568 (m-10) cc_final: 0.8334 (m-10) REVERT: C 67 GLU cc_start: 0.6615 (tm-30) cc_final: 0.5698 (tm-30) REVERT: C 84 GLU cc_start: 0.8179 (tp30) cc_final: 0.7533 (tm-30) REVERT: C 129 LEU cc_start: 0.7354 (mp) cc_final: 0.6640 (mp) REVERT: C 156 PHE cc_start: 0.7978 (m-80) cc_final: 0.7053 (m-80) REVERT: C 180 ARG cc_start: 0.7134 (ttp80) cc_final: 0.6816 (ttp80) REVERT: C 191 LYS cc_start: 0.8949 (tptp) cc_final: 0.8218 (tptp) REVERT: C 194 LEU cc_start: 0.8839 (mp) cc_final: 0.8607 (mm) REVERT: C 201 ARG cc_start: 0.7751 (mmm-85) cc_final: 0.7121 (mtp85) REVERT: C 211 ARG cc_start: 0.8479 (mtp180) cc_final: 0.7906 (mmt180) REVERT: C 221 LEU cc_start: 0.8966 (mt) cc_final: 0.8740 (pp) REVERT: C 291 TYR cc_start: 0.8359 (t80) cc_final: 0.8048 (t80) REVERT: C 295 LYS cc_start: 0.8327 (mmtm) cc_final: 0.8064 (mmtm) REVERT: C 332 ARG cc_start: 0.7691 (tpp80) cc_final: 0.7317 (tpp80) REVERT: C 365 GLU cc_start: 0.8436 (tp30) cc_final: 0.6784 (tm-30) REVERT: C 367 TYR cc_start: 0.8532 (t80) cc_final: 0.8049 (t80) REVERT: C 368 ARG cc_start: 0.8711 (ptp90) cc_final: 0.8282 (ptt90) REVERT: C 378 ARG cc_start: 0.7175 (ttm-80) cc_final: 0.6691 (ttm170) REVERT: C 382 GLU cc_start: 0.8629 (mm-30) cc_final: 0.8178 (pt0) REVERT: C 385 PHE cc_start: 0.8890 (t80) cc_final: 0.8201 (t80) REVERT: C 386 GLU cc_start: 0.8590 (mm-30) cc_final: 0.8161 (mm-30) REVERT: C 396 ASP cc_start: 0.7435 (p0) cc_final: 0.6947 (p0) REVERT: C 403 MET cc_start: 0.8507 (tmm) cc_final: 0.8149 (tmm) REVERT: C 404 LYS cc_start: 0.9080 (mmmt) cc_final: 0.8676 (mmmt) REVERT: C 407 ARG cc_start: 0.8349 (tpp80) cc_final: 0.7801 (mmp80) REVERT: C 411 ARG cc_start: 0.8546 (mmm160) cc_final: 0.8263 (mmp80) REVERT: C 429 MET cc_start: 0.8821 (mmp) cc_final: 0.8254 (mmm) REVERT: C 431 LYS cc_start: 0.8870 (tppt) cc_final: 0.8463 (mtpp) REVERT: C 452 ARG cc_start: 0.7597 (ttt-90) cc_final: 0.7151 (ttt90) REVERT: C 458 GLU cc_start: 0.8457 (mt-10) cc_final: 0.7866 (mt-10) REVERT: C 462 ASN cc_start: 0.8913 (m110) cc_final: 0.8618 (m-40) REVERT: C 466 VAL cc_start: 0.9129 (t) cc_final: 0.8868 (p) REVERT: C 469 VAL cc_start: 0.8856 (m) cc_final: 0.8335 (p) REVERT: C 470 ARG cc_start: 0.9006 (mtt180) cc_final: 0.8313 (mmp80) REVERT: C 473 ARG cc_start: 0.8764 (ttt-90) cc_final: 0.8492 (ttp80) REVERT: C 477 GLU cc_start: 0.8461 (tm-30) cc_final: 0.8226 (tm-30) REVERT: C 488 MET cc_start: 0.7377 (tpt) cc_final: 0.7154 (tpt) REVERT: C 490 GLN cc_start: 0.8763 (tm-30) cc_final: 0.8559 (tm-30) REVERT: C 504 GLU cc_start: 0.8388 (pp20) cc_final: 0.8100 (pp20) REVERT: C 506 PHE cc_start: 0.8541 (m-80) cc_final: 0.8200 (m-10) REVERT: C 515 MET cc_start: 0.6202 (ppp) cc_final: 0.5891 (ppp) REVERT: C 519 ASN cc_start: 0.7467 (m110) cc_final: 0.6943 (m110) REVERT: C 521 LEU cc_start: 0.8414 (pt) cc_final: 0.8198 (pt) REVERT: C 524 ILE cc_start: 0.8661 (tp) cc_final: 0.8372 (tp) REVERT: C 533 LEU cc_start: 0.7986 (mt) cc_final: 0.7702 (mm) REVERT: C 554 HIS cc_start: 0.7986 (m170) cc_final: 0.7651 (m-70) REVERT: C 557 ARG cc_start: 0.6967 (mtt90) cc_final: 0.6435 (mmt-90) REVERT: C 568 ASN cc_start: 0.8841 (p0) cc_final: 0.8539 (p0) REVERT: C 573 ASN cc_start: 0.8287 (p0) cc_final: 0.8076 (p0) REVERT: C 574 SER cc_start: 0.8665 (m) cc_final: 0.7891 (p) REVERT: C 582 ASN cc_start: 0.8568 (t0) cc_final: 0.8243 (t0) REVERT: C 584 TYR cc_start: 0.8451 (m-80) cc_final: 0.8191 (m-80) REVERT: C 588 GLU cc_start: 0.6479 (pp20) cc_final: 0.2595 (pm20) REVERT: C 589 THR cc_start: 0.8215 (t) cc_final: 0.6468 (m) REVERT: C 591 TYR cc_start: 0.8058 (m-80) cc_final: 0.7376 (m-10) REVERT: C 593 LYS cc_start: 0.8577 (tptt) cc_final: 0.8210 (tppt) REVERT: C 600 THR cc_start: 0.8587 (m) cc_final: 0.8369 (t) REVERT: C 606 LEU cc_start: 0.8041 (mm) cc_final: 0.6956 (mm) REVERT: C 616 ILE cc_start: 0.8147 (tp) cc_final: 0.7925 (tp) REVERT: C 618 GLN cc_start: 0.7798 (tt0) cc_final: 0.7513 (tt0) REVERT: C 621 SER cc_start: 0.8210 (t) cc_final: 0.7780 (t) REVERT: C 652 TYR cc_start: 0.7921 (m-10) cc_final: 0.7695 (m-10) REVERT: C 654 ASP cc_start: 0.6755 (m-30) cc_final: 0.6324 (m-30) REVERT: C 658 GLN cc_start: 0.8855 (mt0) cc_final: 0.7917 (mp10) REVERT: C 663 VAL cc_start: 0.8601 (m) cc_final: 0.8389 (p) REVERT: C 672 GLU cc_start: 0.8054 (pm20) cc_final: 0.7752 (pm20) REVERT: C 685 MET cc_start: 0.8276 (mmp) cc_final: 0.7559 (mmp) REVERT: C 688 GLN cc_start: 0.7924 (mt0) cc_final: 0.7255 (mp10) REVERT: C 704 MET cc_start: 0.8351 (ptp) cc_final: 0.8039 (ptp) REVERT: C 717 VAL cc_start: 0.8286 (t) cc_final: 0.7918 (p) REVERT: C 725 GLN cc_start: 0.7999 (mt0) cc_final: 0.7682 (mp10) REVERT: C 728 ASP cc_start: 0.7953 (t0) cc_final: 0.7429 (t70) REVERT: C 738 GLU cc_start: 0.8456 (tm-30) cc_final: 0.8255 (tm-30) REVERT: C 749 ASP cc_start: 0.6728 (t0) cc_final: 0.6327 (t0) REVERT: C 753 LEU cc_start: 0.8642 (mp) cc_final: 0.8246 (tt) REVERT: C 758 ARG cc_start: 0.7676 (tpt170) cc_final: 0.7091 (tpt170) REVERT: C 807 TRP cc_start: 0.8329 (t-100) cc_final: 0.7902 (t-100) REVERT: C 834 GLN cc_start: 0.6895 (mm-40) cc_final: 0.5979 (mp-120) REVERT: C 851 THR cc_start: 0.6854 (p) cc_final: 0.6634 (t) REVERT: C 859 GLU cc_start: 0.7685 (tp30) cc_final: 0.7368 (tm-30) REVERT: C 914 LYS cc_start: 0.8841 (pptt) cc_final: 0.8629 (tmmt) REVERT: C 924 VAL cc_start: 0.5769 (m) cc_final: 0.5083 (t) REVERT: C 932 GLN cc_start: 0.8006 (tp-100) cc_final: 0.7177 (tm-30) REVERT: C 934 PHE cc_start: 0.7816 (m-80) cc_final: 0.5557 (m-80) REVERT: C 947 GLU cc_start: 0.8606 (mp0) cc_final: 0.7860 (pm20) REVERT: C 948 ILE cc_start: 0.8855 (mt) cc_final: 0.8500 (tt) REVERT: C 951 MET cc_start: 0.8806 (mmp) cc_final: 0.8360 (mmm) REVERT: C 952 GLN cc_start: 0.8873 (mp10) cc_final: 0.8499 (mp10) REVERT: C 955 GLN cc_start: 0.9134 (mt0) cc_final: 0.8381 (mt0) REVERT: C 957 LYS cc_start: 0.8965 (mtmt) cc_final: 0.8748 (ptpt) REVERT: C 958 LYS cc_start: 0.9205 (tttm) cc_final: 0.8917 (pttm) REVERT: C 959 ASP cc_start: 0.8874 (m-30) cc_final: 0.8621 (m-30) REVERT: C 960 LEU cc_start: 0.8740 (mp) cc_final: 0.8110 (pp) REVERT: C 964 LEU cc_start: 0.9123 (tp) cc_final: 0.8871 (tp) REVERT: C 994 ARG cc_start: 0.8039 (ptp-170) cc_final: 0.7723 (ttp80) REVERT: C 1019 ASP cc_start: 0.8770 (m-30) cc_final: 0.8539 (m-30) REVERT: C 1022 LYS cc_start: 0.9134 (mtpp) cc_final: 0.8416 (mtmm) REVERT: C 1023 HIS cc_start: 0.8984 (m90) cc_final: 0.8442 (m90) REVERT: C 1025 PHE cc_start: 0.8279 (t80) cc_final: 0.7958 (t80) REVERT: C 1026 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8011 (mm-30) REVERT: C 1027 LYS cc_start: 0.9096 (mmtm) cc_final: 0.8569 (mttt) REVERT: C 1029 LEU cc_start: 0.8833 (tt) cc_final: 0.8478 (tt) REVERT: C 1030 GLU cc_start: 0.8843 (mt-10) cc_final: 0.7463 (mt-10) REVERT: C 1033 ARG cc_start: 0.8942 (ptt90) cc_final: 0.8297 (ptt90) REVERT: C 1034 ARG cc_start: 0.9124 (ptt90) cc_final: 0.8716 (ttp80) REVERT: C 1049 ILE cc_start: 0.8882 (tt) cc_final: 0.8099 (tt) REVERT: C 1051 LYS cc_start: 0.7699 (mmpt) cc_final: 0.6921 (mmtm) REVERT: C 1057 LYS cc_start: 0.8763 (ttmt) cc_final: 0.8394 (mtpp) REVERT: C 1058 ARG cc_start: 0.8069 (mmt180) cc_final: 0.7405 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8289 (ttm110) cc_final: 0.8047 (ttp-110) REVERT: C 1061 GLN cc_start: 0.7852 (pt0) cc_final: 0.7156 (pt0) REVERT: C 1064 ASP cc_start: 0.5830 (m-30) cc_final: 0.5127 (m-30) REVERT: C 1065 LYS cc_start: 0.7675 (tptp) cc_final: 0.7217 (tppt) REVERT: C 1066 MET cc_start: 0.6828 (mmm) cc_final: 0.6392 (mmp) REVERT: C 1084 ASP cc_start: 0.7717 (p0) cc_final: 0.7330 (p0) REVERT: C 1098 LEU cc_start: 0.8032 (mm) cc_final: 0.7783 (mm) REVERT: C 1119 MET cc_start: 0.8098 (mmm) cc_final: 0.7738 (mmp) REVERT: C 1127 LYS cc_start: 0.9050 (ttmt) cc_final: 0.8393 (ttmm) REVERT: C 1128 ILE cc_start: 0.8925 (mm) cc_final: 0.8680 (pt) REVERT: C 1140 LYS cc_start: 0.8882 (ptpt) cc_final: 0.8445 (pttt) REVERT: C 1142 ARG cc_start: 0.8527 (ttm-80) cc_final: 0.8236 (ttt180) REVERT: C 1166 ASP cc_start: 0.8911 (m-30) cc_final: 0.8465 (p0) REVERT: C 1167 GLU cc_start: 0.8826 (mp0) cc_final: 0.8127 (mp0) REVERT: C 1168 GLU cc_start: 0.8486 (pt0) cc_final: 0.7739 (tm-30) REVERT: C 1171 ARG cc_start: 0.8703 (ptp-110) cc_final: 0.8387 (ptp-110) REVERT: C 1196 LYS cc_start: 0.8715 (mmtp) cc_final: 0.8446 (mttt) REVERT: C 1198 LEU cc_start: 0.8802 (mm) cc_final: 0.8552 (mm) REVERT: C 1211 ARG cc_start: 0.7912 (ptt90) cc_final: 0.7386 (ptt90) REVERT: C 1213 TYR cc_start: 0.6829 (m-80) cc_final: 0.6240 (m-80) REVERT: C 1219 GLU cc_start: 0.7795 (mp0) cc_final: 0.7545 (mm-30) REVERT: C 1227 VAL cc_start: 0.8491 (m) cc_final: 0.8216 (p) REVERT: C 1232 MET cc_start: 0.7216 (tmm) cc_final: 0.6731 (tmm) REVERT: C 1234 LYS cc_start: 0.7862 (tttp) cc_final: 0.7459 (ttmt) REVERT: C 1254 VAL cc_start: 0.8965 (p) cc_final: 0.8646 (m) REVERT: C 1268 GLN cc_start: 0.5379 (mp10) cc_final: 0.4870 (mp10) REVERT: C 1269 ARG cc_start: 0.6911 (tmm-80) cc_final: 0.6674 (tmm-80) REVERT: C 1270 PHE cc_start: 0.7146 (m-10) cc_final: 0.6913 (m-80) REVERT: C 1272 GLU cc_start: 0.8143 (pt0) cc_final: 0.7924 (pt0) REVERT: C 1273 MET cc_start: 0.8165 (ptm) cc_final: 0.7835 (mtm) REVERT: C 1279 GLU cc_start: 0.8525 (pt0) cc_final: 0.8033 (pp20) REVERT: C 1290 MET cc_start: 0.8012 (mmt) cc_final: 0.7797 (mmt) REVERT: C 1301 ARG cc_start: 0.8445 (ptt-90) cc_final: 0.7862 (ptt180) REVERT: C 1304 MET cc_start: 0.8445 (ppp) cc_final: 0.8185 (ppp) REVERT: C 1306 LYS cc_start: 0.8755 (mmtt) cc_final: 0.8296 (mmmm) REVERT: C 1324 ASN cc_start: 0.8895 (m110) cc_final: 0.8457 (m110) REVERT: C 1329 GLU cc_start: 0.8891 (mt-10) cc_final: 0.8592 (mt-10) REVERT: C 1336 ASN cc_start: 0.7916 (p0) cc_final: 0.7633 (p0) REVERT: C 1338 GLU cc_start: 0.7084 (pt0) cc_final: 0.6798 (pm20) REVERT: D 18 ASP cc_start: 0.7808 (m-30) cc_final: 0.7119 (m-30) REVERT: D 21 LYS cc_start: 0.8355 (tttm) cc_final: 0.7504 (tptt) REVERT: D 39 LYS cc_start: 0.8643 (mttp) cc_final: 0.8369 (mptt) REVERT: D 50 LYS cc_start: 0.8866 (ttpt) cc_final: 0.8421 (tptt) REVERT: D 57 PHE cc_start: 0.8002 (m-80) cc_final: 0.7625 (m-80) REVERT: D 84 ILE cc_start: 0.8286 (pt) cc_final: 0.7919 (tt) REVERT: D 91 GLU cc_start: 0.7807 (tt0) cc_final: 0.7391 (tm-30) REVERT: D 95 THR cc_start: 0.7431 (t) cc_final: 0.7141 (m) REVERT: D 102 MET cc_start: 0.7359 (pmm) cc_final: 0.7049 (pmm) REVERT: D 137 ARG cc_start: 0.8796 (mtm-85) cc_final: 0.8362 (mtm-85) REVERT: D 144 TYR cc_start: 0.6455 (m-80) cc_final: 0.5920 (m-80) REVERT: D 151 MET cc_start: 0.6835 (mmp) cc_final: 0.6448 (mmp) REVERT: D 156 ARG cc_start: 0.8531 (ttp80) cc_final: 0.8171 (tpt90) REVERT: D 179 LYS cc_start: 0.5795 (mttt) cc_final: 0.5331 (mtpp) REVERT: D 180 MET cc_start: 0.7070 (mmm) cc_final: 0.6808 (mmm) REVERT: D 183 GLU cc_start: 0.8900 (mp0) cc_final: 0.8493 (mp0) REVERT: D 189 LEU cc_start: 0.8986 (tp) cc_final: 0.8584 (pp) REVERT: D 213 LYS cc_start: 0.8862 (mmmt) cc_final: 0.8440 (ptpt) REVERT: D 216 LYS cc_start: 0.9208 (mtpp) cc_final: 0.8757 (mmmm) REVERT: D 227 PHE cc_start: 0.7653 (t80) cc_final: 0.7196 (t80) REVERT: D 237 MET cc_start: 0.7764 (mpp) cc_final: 0.7433 (mtp) REVERT: D 238 ILE cc_start: 0.8221 (mm) cc_final: 0.7660 (tp) REVERT: D 242 LEU cc_start: 0.8459 (tt) cc_final: 0.8257 (tt) REVERT: D 255 LEU cc_start: 0.7874 (pp) cc_final: 0.7275 (mp) REVERT: D 266 ASN cc_start: 0.8220 (m-40) cc_final: 0.7751 (m110) REVERT: D 267 ASP cc_start: 0.8365 (m-30) cc_final: 0.7899 (m-30) REVERT: D 270 ARG cc_start: 0.8315 (mtp-110) cc_final: 0.7764 (mtp-110) REVERT: D 278 ARG cc_start: 0.8535 (mtp180) cc_final: 0.8224 (ttp-170) REVERT: D 280 LYS cc_start: 0.8701 (mmtm) cc_final: 0.8076 (mmmt) REVERT: D 282 LEU cc_start: 0.8897 (tp) cc_final: 0.8565 (tp) REVERT: D 291 ILE cc_start: 0.8681 (mt) cc_final: 0.8203 (pt) REVERT: D 293 ARG cc_start: 0.8589 (mtm-85) cc_final: 0.8331 (mtm180) REVERT: D 294 ASN cc_start: 0.8761 (m110) cc_final: 0.8259 (m110) REVERT: D 295 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8535 (mm-30) REVERT: D 298 MET cc_start: 0.8496 (mmp) cc_final: 0.7797 (mmp) REVERT: D 304 ASP cc_start: 0.8220 (m-30) cc_final: 0.7779 (m-30) REVERT: D 325 LYS cc_start: 0.8323 (mttt) cc_final: 0.7848 (mttt) REVERT: D 334 LYS cc_start: 0.7974 (mtpp) cc_final: 0.7473 (tppt) REVERT: D 337 ARG cc_start: 0.8255 (mmt-90) cc_final: 0.7475 (mmp80) REVERT: D 343 LEU cc_start: 0.8724 (mm) cc_final: 0.8497 (mm) REVERT: D 345 LYS cc_start: 0.7636 (pttm) cc_final: 0.7095 (ptpt) REVERT: D 350 SER cc_start: 0.6959 (t) cc_final: 0.6637 (t) REVERT: D 361 LEU cc_start: 0.8687 (mt) cc_final: 0.8134 (pt) REVERT: D 365 GLN cc_start: 0.7836 (pt0) cc_final: 0.7426 (pt0) REVERT: D 371 LYS cc_start: 0.8391 (mttt) cc_final: 0.8053 (mtmm) REVERT: D 375 GLU cc_start: 0.8504 (tp30) cc_final: 0.7378 (tm-30) REVERT: D 378 LYS cc_start: 0.8763 (tttm) cc_final: 0.8528 (mttm) REVERT: D 395 LYS cc_start: 0.9110 (mmtt) cc_final: 0.8646 (mmmt) REVERT: D 398 LYS cc_start: 0.8970 (ttmt) cc_final: 0.8598 (pttt) REVERT: D 400 MET cc_start: 0.9022 (mtm) cc_final: 0.8127 (mtt) REVERT: D 402 GLU cc_start: 0.8657 (mm-30) cc_final: 0.8237 (mm-30) REVERT: D 414 GLU cc_start: 0.8493 (mp0) cc_final: 0.8268 (mm-30) REVERT: D 419 HIS cc_start: 0.8171 (t70) cc_final: 0.7952 (t70) REVERT: D 438 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7439 (mm-30) REVERT: D 448 GLN cc_start: 0.7289 (mm-40) cc_final: 0.6603 (mm-40) REVERT: D 477 GLN cc_start: 0.8478 (mt0) cc_final: 0.7469 (mm-40) REVERT: D 490 ILE cc_start: 0.7594 (pt) cc_final: 0.6747 (mt) REVERT: D 491 LEU cc_start: 0.7528 (mt) cc_final: 0.6483 (tp) REVERT: D 510 LEU cc_start: 0.8863 (mm) cc_final: 0.8607 (mm) REVERT: D 532 GLU cc_start: 0.8394 (mm-30) cc_final: 0.7743 (mp0) REVERT: D 555 TYR cc_start: 0.8001 (m-80) cc_final: 0.6877 (m-80) REVERT: D 580 TRP cc_start: 0.8025 (t-100) cc_final: 0.7643 (t-100) REVERT: D 585 LYS cc_start: 0.7616 (ptmt) cc_final: 0.6887 (tttt) REVERT: D 589 TYR cc_start: 0.8216 (t80) cc_final: 0.7252 (t80) REVERT: D 599 LYS cc_start: 0.8856 (mmmt) cc_final: 0.8542 (mmtm) REVERT: D 604 MET cc_start: 0.8210 (tmm) cc_final: 0.7995 (tmm) REVERT: D 608 CYS cc_start: 0.8983 (m) cc_final: 0.8680 (m) REVERT: D 625 MET cc_start: 0.8268 (mtt) cc_final: 0.7913 (ttm) REVERT: D 629 PHE cc_start: 0.8218 (m-80) cc_final: 0.7863 (m-80) REVERT: D 644 MET cc_start: 0.7040 (mpp) cc_final: 0.6703 (mpp) REVERT: D 648 GLU cc_start: 0.8324 (pm20) cc_final: 0.7913 (pm20) REVERT: D 658 GLU cc_start: 0.8533 (tt0) cc_final: 0.8153 (tt0) REVERT: D 660 GLU cc_start: 0.8837 (tp30) cc_final: 0.8453 (tp30) REVERT: D 663 GLU cc_start: 0.8779 (tp30) cc_final: 0.7929 (tp30) REVERT: D 665 GLN cc_start: 0.8068 (tp-100) cc_final: 0.7699 (tm-30) REVERT: D 666 GLU cc_start: 0.8710 (mt-10) cc_final: 0.7897 (mt-10) REVERT: D 668 PHE cc_start: 0.8150 (t80) cc_final: 0.7849 (t80) REVERT: D 692 ARG cc_start: 0.8829 (ttp-170) cc_final: 0.8541 (mtm110) REVERT: D 695 LYS cc_start: 0.8735 (mmtt) cc_final: 0.8076 (pttt) REVERT: D 699 ASP cc_start: 0.7624 (m-30) cc_final: 0.7028 (m-30) REVERT: D 702 GLN cc_start: 0.8054 (pp30) cc_final: 0.7847 (pp30) REVERT: D 715 LYS cc_start: 0.8585 (tppt) cc_final: 0.8316 (tppt) REVERT: D 725 MET cc_start: 0.8419 (mtm) cc_final: 0.8128 (mtm) REVERT: D 731 ARG cc_start: 0.7212 (mmm160) cc_final: 0.6687 (mmm160) REVERT: D 738 ARG cc_start: 0.8530 (ttm110) cc_final: 0.8131 (ttm110) REVERT: D 743 MET cc_start: 0.6895 (ppp) cc_final: 0.6649 (ppp) REVERT: D 771 GLN cc_start: 0.8418 (mt0) cc_final: 0.8146 (mt0) REVERT: D 772 TYR cc_start: 0.7881 (t80) cc_final: 0.7179 (t80) REVERT: D 773 PHE cc_start: 0.7922 (t80) cc_final: 0.7392 (t80) REVERT: D 774 ILE cc_start: 0.8533 (pt) cc_final: 0.8073 (pt) REVERT: D 777 HIS cc_start: 0.8415 (m90) cc_final: 0.7820 (m90) REVERT: D 781 LYS cc_start: 0.9077 (ttmm) cc_final: 0.8843 (ttmm) REVERT: D 788 LEU cc_start: 0.8897 (tt) cc_final: 0.8437 (mt) REVERT: D 789 LYS cc_start: 0.8682 (ptmm) cc_final: 0.7621 (ttpp) REVERT: D 790 THR cc_start: 0.8464 (p) cc_final: 0.8171 (p) REVERT: D 792 ASN cc_start: 0.8245 (m-40) cc_final: 0.7938 (m-40) REVERT: D 800 LEU cc_start: 0.8733 (mp) cc_final: 0.8455 (mt) REVERT: D 822 MET cc_start: 0.7428 (ttp) cc_final: 0.6828 (ttp) REVERT: D 823 THR cc_start: 0.8440 (t) cc_final: 0.8233 (p) REVERT: D 836 ARG cc_start: 0.8580 (mpp-170) cc_final: 0.8223 (ttp80) REVERT: D 838 ARG cc_start: 0.8048 (mtp85) cc_final: 0.7846 (tpm170) REVERT: D 839 VAL cc_start: 0.8721 (p) cc_final: 0.8346 (m) REVERT: D 843 VAL cc_start: 0.8602 (t) cc_final: 0.8188 (p) REVERT: D 863 LEU cc_start: 0.7764 (tp) cc_final: 0.7491 (pp) REVERT: D 869 CYS cc_start: 0.8416 (t) cc_final: 0.7469 (t) REVERT: D 872 LEU cc_start: 0.8899 (tt) cc_final: 0.8517 (mt) REVERT: D 892 PHE cc_start: 0.7846 (m-80) cc_final: 0.7535 (m-80) REVERT: D 897 HIS cc_start: 0.7710 (m90) cc_final: 0.7138 (m90) REVERT: D 913 GLU cc_start: 0.5883 (pm20) cc_final: 0.5338 (mp0) REVERT: D 917 VAL cc_start: 0.8646 (p) cc_final: 0.7632 (p) REVERT: D 921 GLN cc_start: 0.8443 (mt0) cc_final: 0.7770 (tt0) REVERT: D 922 SER cc_start: 0.8672 (m) cc_final: 0.8456 (p) REVERT: D 929 GLN cc_start: 0.7784 (mp10) cc_final: 0.7482 (mp10) REVERT: D 930 LEU cc_start: 0.8227 (mt) cc_final: 0.8012 (mt) REVERT: D 931 THR cc_start: 0.8035 (t) cc_final: 0.7805 (t) REVERT: D 932 MET cc_start: 0.6503 (ppp) cc_final: 0.6184 (ppp) REVERT: D 950 ILE cc_start: 0.8013 (mt) cc_final: 0.7614 (mm) REVERT: D 979 ASN cc_start: 0.8686 (m-40) cc_final: 0.8311 (p0) REVERT: D 990 ARG cc_start: 0.7901 (ptp-170) cc_final: 0.7118 (ttp-110) REVERT: D 1095 MET cc_start: 0.6023 (tpp) cc_final: 0.5717 (tpp) REVERT: D 1138 LEU cc_start: 0.9091 (mp) cc_final: 0.8807 (mm) REVERT: D 1148 ARG cc_start: 0.6380 (ttm-80) cc_final: 0.5670 (mmm-85) REVERT: D 1174 ARG cc_start: 0.7427 (tpp-160) cc_final: 0.6828 (tpp80) REVERT: D 1196 LEU cc_start: 0.8886 (tp) cc_final: 0.8448 (pp) REVERT: D 1222 ARG cc_start: 0.8115 (ptt180) cc_final: 0.7469 (tmm-80) REVERT: D 1231 ARG cc_start: 0.8490 (ppt170) cc_final: 0.7733 (ttp80) REVERT: D 1238 GLN cc_start: 0.8387 (tp40) cc_final: 0.7771 (tp40) REVERT: D 1242 ARG cc_start: 0.7418 (ptp90) cc_final: 0.6968 (ttp80) REVERT: D 1247 LYS cc_start: 0.8099 (tmtt) cc_final: 0.7670 (tptt) REVERT: D 1249 ASN cc_start: 0.8552 (t0) cc_final: 0.8060 (t0) REVERT: D 1259 GLN cc_start: 0.8576 (mm-40) cc_final: 0.8341 (tp40) REVERT: D 1262 ARG cc_start: 0.7665 (ttp-110) cc_final: 0.7370 (mtp-110) REVERT: D 1266 ILE cc_start: 0.8030 (mm) cc_final: 0.7783 (mt) REVERT: D 1268 ASN cc_start: 0.7990 (m110) cc_final: 0.7656 (p0) REVERT: D 1281 GLU cc_start: 0.8449 (tm-30) cc_final: 0.7856 (tm-30) REVERT: D 1283 SER cc_start: 0.8882 (t) cc_final: 0.8247 (p) REVERT: D 1284 ARG cc_start: 0.8958 (ttp80) cc_final: 0.8568 (ttp-110) REVERT: D 1298 VAL cc_start: 0.7748 (m) cc_final: 0.7264 (p) REVERT: D 1302 TYR cc_start: 0.8586 (p90) cc_final: 0.8345 (p90) REVERT: D 1309 ILE cc_start: 0.8281 (pt) cc_final: 0.7909 (mt) REVERT: D 1311 LYS cc_start: 0.8649 (mmmt) cc_final: 0.8401 (mmmt) REVERT: D 1314 LEU cc_start: 0.8641 (mt) cc_final: 0.8370 (mt) REVERT: D 1330 ARG cc_start: 0.8231 (ttm110) cc_final: 0.7985 (ttp-110) REVERT: D 1334 GLU cc_start: 0.8531 (tp30) cc_final: 0.8292 (tp30) REVERT: D 1365 TYR cc_start: 0.8282 (t80) cc_final: 0.8050 (t80) REVERT: D 1367 GLN cc_start: 0.8667 (tt0) cc_final: 0.8291 (mt0) REVERT: E 15 ASN cc_start: 0.8018 (t0) cc_final: 0.7759 (t0) REVERT: E 19 LEU cc_start: 0.8420 (mm) cc_final: 0.8119 (mm) REVERT: E 25 ARG cc_start: 0.8472 (mtm180) cc_final: 0.8075 (mtm180) REVERT: E 26 ARG cc_start: 0.8251 (tpt90) cc_final: 0.7686 (tpt90) REVERT: E 30 MET cc_start: 0.7348 (tpt) cc_final: 0.6467 (tpt) REVERT: E 52 ARG cc_start: 0.8797 (mtp180) cc_final: 0.8375 (ptm160) REVERT: E 61 ASN cc_start: 0.9029 (p0) cc_final: 0.8561 (p0) REVERT: E 72 GLN cc_start: 0.8595 (tm-30) cc_final: 0.8288 (tm-30) REVERT: G 13 GLN cc_start: 0.7775 (pp30) cc_final: 0.7232 (pp30) REVERT: G 27 ARG cc_start: 0.8776 (ptp90) cc_final: 0.8573 (ptt-90) REVERT: G 75 MET cc_start: 0.5409 (mpp) cc_final: 0.5062 (mpp) REVERT: G 106 LYS cc_start: 0.9143 (tptt) cc_final: 0.8860 (tptt) REVERT: G 112 MET cc_start: 0.9121 (mmp) cc_final: 0.8775 (mmt) outliers start: 2 outliers final: 2 residues processed: 1125 average time/residue: 0.2194 time to fit residues: 363.5495 Evaluate side-chains 1050 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1048 time to evaluate : 1.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 162 optimal weight: 4.9990 chunk 7 optimal weight: 10.0000 chunk 215 optimal weight: 2.9990 chunk 166 optimal weight: 2.9990 chunk 139 optimal weight: 6.9990 chunk 297 optimal weight: 5.9990 chunk 174 optimal weight: 6.9990 chunk 311 optimal weight: 0.0770 chunk 74 optimal weight: 0.8980 chunk 132 optimal weight: 3.9990 chunk 168 optimal weight: 4.9990 overall best weight: 2.1944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 66 HIS ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 214 ASN ** C 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 510 GLN C 517 GLN C 526 HIS ** C 554 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 752 ASN C 832 HIS C1257 GLN ** C1312 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 266 ASN D 435 GLN ** D 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 867 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1252 HIS ** D1350 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 29 GLN G 33 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.108975 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3233 r_free = 0.3233 target = 0.083882 restraints weight = 72134.694| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3299 r_free = 0.3299 target = 0.087794 restraints weight = 40958.835| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3344 r_free = 0.3344 target = 0.090531 restraints weight = 26723.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3375 r_free = 0.3375 target = 0.092483 restraints weight = 19089.776| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3398 r_free = 0.3398 target = 0.093899 restraints weight = 14589.673| |-----------------------------------------------------------------------------| r_work (final): 0.3392 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.4993 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 28014 Z= 0.222 Angle : 0.705 14.566 38147 Z= 0.374 Chirality : 0.046 0.208 4351 Planarity : 0.005 0.059 4731 Dihedral : 15.415 131.481 4488 Min Nonbonded Distance : 1.889 Molprobity Statistics. All-atom Clashscore : 16.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.21 % Favored : 93.79 % Rotamer: Outliers : 0.11 % Allowed : 3.23 % Favored : 96.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -1.00 (0.14), residues: 3285 helix: 0.25 (0.15), residues: 1142 sheet: -0.71 (0.26), residues: 408 loop : -1.27 (0.15), residues: 1735 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.021 0.001 ARG C1331 TYR 0.028 0.002 TYR D 679 PHE 0.023 0.002 PHE C 57 TRP 0.061 0.004 TRP C 183 HIS 0.007 0.001 HIS D1227 Details of bonding type rmsd covalent geometry : bond 0.00429 (28008) covalent geometry : angle 0.70394 (38141) hydrogen bonds : bond 0.04816 ( 1123) hydrogen bonds : angle 5.20210 ( 3062) metal coordination : bond 0.00914 ( 6) metal coordination : angle 3.44588 ( 6) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1148 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1145 time to evaluate : 0.963 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 HIS cc_start: 0.8719 (p-80) cc_final: 0.8114 (p90) REVERT: A 25 LYS cc_start: 0.7845 (mmtm) cc_final: 0.7601 (mmtm) REVERT: A 45 ARG cc_start: 0.9054 (mmm160) cc_final: 0.8211 (mtm180) REVERT: A 46 ILE cc_start: 0.9008 (mm) cc_final: 0.8774 (mt) REVERT: A 57 THR cc_start: 0.7456 (m) cc_final: 0.6566 (p) REVERT: A 58 GLU cc_start: 0.6291 (tp30) cc_final: 0.6078 (tp30) REVERT: A 79 LEU cc_start: 0.9023 (mp) cc_final: 0.8504 (mp) REVERT: A 80 GLU cc_start: 0.9014 (mp0) cc_final: 0.8544 (mp0) REVERT: A 91 ARG cc_start: 0.7918 (ptt90) cc_final: 0.7581 (ptt90) REVERT: A 93 GLN cc_start: 0.7901 (pm20) cc_final: 0.7687 (pm20) REVERT: A 102 LEU cc_start: 0.8831 (tp) cc_final: 0.8543 (tp) REVERT: A 140 ILE cc_start: 0.8746 (tp) cc_final: 0.8501 (tp) REVERT: A 145 LYS cc_start: 0.7930 (tmtt) cc_final: 0.6855 (tmtt) REVERT: A 150 ARG cc_start: 0.7950 (ptp-170) cc_final: 0.7710 (ptp-170) REVERT: B 44 ARG cc_start: 0.8895 (ttm110) cc_final: 0.8515 (ttm110) REVERT: B 47 LEU cc_start: 0.9126 (mm) cc_final: 0.8875 (mm) REVERT: B 51 MET cc_start: 0.7694 (mmp) cc_final: 0.7336 (mmm) REVERT: B 56 VAL cc_start: 0.8421 (t) cc_final: 0.8155 (p) REVERT: B 80 GLU cc_start: 0.8835 (mp0) cc_final: 0.8558 (mp0) REVERT: B 83 LEU cc_start: 0.8911 (tp) cc_final: 0.8700 (tp) REVERT: B 84 ASN cc_start: 0.8536 (t0) cc_final: 0.8280 (t0) REVERT: B 128 HIS cc_start: 0.7491 (t70) cc_final: 0.6765 (t70) REVERT: B 152 TYR cc_start: 0.8317 (t80) cc_final: 0.7995 (t80) REVERT: B 188 GLU cc_start: 0.7204 (pm20) cc_final: 0.6325 (pm20) REVERT: B 200 LYS cc_start: 0.8541 (tmtt) cc_final: 0.8280 (tmtt) REVERT: B 226 GLU cc_start: 0.8721 (mm-30) cc_final: 0.8225 (mm-30) REVERT: B 228 LEU cc_start: 0.8408 (tp) cc_final: 0.7956 (tp) REVERT: B 231 PHE cc_start: 0.8192 (m-80) cc_final: 0.7487 (m-80) REVERT: C 13 LYS cc_start: 0.8409 (tmtt) cc_final: 0.8037 (tptt) REVERT: C 32 LEU cc_start: 0.8893 (mm) cc_final: 0.8552 (mm) REVERT: C 37 LYS cc_start: 0.7993 (mtpp) cc_final: 0.7367 (mmtm) REVERT: C 50 GLU cc_start: 0.8632 (mp0) cc_final: 0.8390 (mp0) REVERT: C 53 PHE cc_start: 0.8717 (m-10) cc_final: 0.8386 (m-10) REVERT: C 69 GLN cc_start: 0.7735 (pm20) cc_final: 0.7433 (pm20) REVERT: C 84 GLU cc_start: 0.8249 (tp30) cc_final: 0.7546 (tm-30) REVERT: C 96 LEU cc_start: 0.8821 (tp) cc_final: 0.8595 (tp) REVERT: C 99 LYS cc_start: 0.8424 (pttm) cc_final: 0.7963 (tptp) REVERT: C 100 LEU cc_start: 0.8115 (mt) cc_final: 0.7663 (pt) REVERT: C 105 TYR cc_start: 0.8102 (m-80) cc_final: 0.7894 (m-10) REVERT: C 129 LEU cc_start: 0.7593 (mp) cc_final: 0.7367 (mt) REVERT: C 143 ARG cc_start: 0.7137 (mtm180) cc_final: 0.6909 (mtm180) REVERT: C 156 PHE cc_start: 0.8033 (m-80) cc_final: 0.7273 (m-80) REVERT: C 191 LYS cc_start: 0.8928 (tptp) cc_final: 0.8248 (tptp) REVERT: C 194 LEU cc_start: 0.8899 (mp) cc_final: 0.8604 (mm) REVERT: C 201 ARG cc_start: 0.7731 (mmm-85) cc_final: 0.7172 (mtp85) REVERT: C 208 ILE cc_start: 0.8952 (tp) cc_final: 0.8684 (tp) REVERT: C 211 ARG cc_start: 0.8633 (mtp180) cc_final: 0.8193 (ttp-110) REVERT: C 291 TYR cc_start: 0.8436 (t80) cc_final: 0.8075 (t80) REVERT: C 295 LYS cc_start: 0.8466 (mmtm) cc_final: 0.8238 (mmtm) REVERT: C 302 ILE cc_start: 0.8197 (pt) cc_final: 0.7979 (tt) REVERT: C 358 ASP cc_start: 0.7982 (t0) cc_final: 0.7521 (t70) REVERT: C 370 MET cc_start: 0.8330 (ppp) cc_final: 0.7945 (ppp) REVERT: C 378 ARG cc_start: 0.7295 (ttm-80) cc_final: 0.6829 (ttm-80) REVERT: C 382 GLU cc_start: 0.8667 (mm-30) cc_final: 0.8391 (pt0) REVERT: C 385 PHE cc_start: 0.8898 (t80) cc_final: 0.8252 (t80) REVERT: C 386 GLU cc_start: 0.8608 (mm-30) cc_final: 0.8231 (mm-30) REVERT: C 397 LEU cc_start: 0.8194 (tp) cc_final: 0.7405 (pp) REVERT: C 403 MET cc_start: 0.8487 (tmm) cc_final: 0.8026 (tmm) REVERT: C 404 LYS cc_start: 0.9062 (mmmt) cc_final: 0.8803 (mmmt) REVERT: C 407 ARG cc_start: 0.8402 (tpp80) cc_final: 0.7274 (tpp80) REVERT: C 409 LEU cc_start: 0.8883 (mm) cc_final: 0.8681 (mm) REVERT: C 425 ILE cc_start: 0.8949 (mm) cc_final: 0.8650 (mm) REVERT: C 429 MET cc_start: 0.8918 (mmp) cc_final: 0.8401 (mpp) REVERT: C 431 LYS cc_start: 0.8798 (tppt) cc_final: 0.8545 (mmtt) REVERT: C 439 LYS cc_start: 0.8672 (mppt) cc_final: 0.8343 (mmtm) REVERT: C 452 ARG cc_start: 0.7637 (ttt-90) cc_final: 0.7146 (ttt90) REVERT: C 458 GLU cc_start: 0.8531 (mt-10) cc_final: 0.7943 (mt-10) REVERT: C 459 MET cc_start: 0.7385 (mpp) cc_final: 0.6975 (mpp) REVERT: C 461 GLU cc_start: 0.8462 (mm-30) cc_final: 0.8236 (mm-30) REVERT: C 462 ASN cc_start: 0.8961 (m110) cc_final: 0.8760 (m110) REVERT: C 469 VAL cc_start: 0.8779 (m) cc_final: 0.8517 (p) REVERT: C 470 ARG cc_start: 0.9006 (mtt180) cc_final: 0.8371 (mmp80) REVERT: C 473 ARG cc_start: 0.8740 (ttt-90) cc_final: 0.8488 (ttp80) REVERT: C 477 GLU cc_start: 0.8520 (tm-30) cc_final: 0.8307 (tm-30) REVERT: C 490 GLN cc_start: 0.8915 (tm-30) cc_final: 0.8390 (tm-30) REVERT: C 498 ILE cc_start: 0.9285 (pt) cc_final: 0.8889 (tp) REVERT: C 504 GLU cc_start: 0.8413 (pp20) cc_final: 0.8143 (pp20) REVERT: C 510 GLN cc_start: 0.8384 (tp-100) cc_final: 0.7973 (tp40) REVERT: C 511 LEU cc_start: 0.8525 (mp) cc_final: 0.8135 (mm) REVERT: C 515 MET cc_start: 0.6582 (ppp) cc_final: 0.6294 (ppp) REVERT: C 519 ASN cc_start: 0.7378 (m110) cc_final: 0.6819 (m110) REVERT: C 533 LEU cc_start: 0.7766 (mt) cc_final: 0.7495 (mm) REVERT: C 557 ARG cc_start: 0.6924 (mtt90) cc_final: 0.6205 (mmt90) REVERT: C 582 ASN cc_start: 0.8623 (t0) cc_final: 0.8355 (t0) REVERT: C 584 TYR cc_start: 0.8573 (m-80) cc_final: 0.8328 (m-80) REVERT: C 588 GLU cc_start: 0.6861 (pp20) cc_final: 0.3336 (pm20) REVERT: C 589 THR cc_start: 0.8187 (t) cc_final: 0.7052 (m) REVERT: C 591 TYR cc_start: 0.8069 (m-80) cc_final: 0.7604 (m-80) REVERT: C 593 LYS cc_start: 0.8611 (tptt) cc_final: 0.7973 (tppt) REVERT: C 600 THR cc_start: 0.8564 (m) cc_final: 0.8294 (t) REVERT: C 604 HIS cc_start: 0.7723 (m-70) cc_final: 0.6464 (m-70) REVERT: C 606 LEU cc_start: 0.8159 (mm) cc_final: 0.7279 (mm) REVERT: C 645 PHE cc_start: 0.8385 (m-10) cc_final: 0.8142 (m-10) REVERT: C 658 GLN cc_start: 0.8803 (mt0) cc_final: 0.7862 (mp10) REVERT: C 663 VAL cc_start: 0.8549 (m) cc_final: 0.8338 (p) REVERT: C 672 GLU cc_start: 0.8087 (pm20) cc_final: 0.7470 (pm20) REVERT: C 675 ASP cc_start: 0.7208 (t0) cc_final: 0.6996 (t70) REVERT: C 685 MET cc_start: 0.8178 (mmp) cc_final: 0.7536 (mmp) REVERT: C 688 GLN cc_start: 0.8043 (mt0) cc_final: 0.7347 (mm110) REVERT: C 705 GLU cc_start: 0.7943 (mp0) cc_final: 0.7731 (mp0) REVERT: C 717 VAL cc_start: 0.8611 (t) cc_final: 0.8320 (p) REVERT: C 728 ASP cc_start: 0.7914 (t0) cc_final: 0.7609 (t70) REVERT: C 735 LYS cc_start: 0.9003 (tppt) cc_final: 0.8706 (tppt) REVERT: C 738 GLU cc_start: 0.8560 (tm-30) cc_final: 0.8334 (tm-30) REVERT: C 739 ASP cc_start: 0.8019 (p0) cc_final: 0.7672 (p0) REVERT: C 749 ASP cc_start: 0.7123 (t0) cc_final: 0.6815 (t0) REVERT: C 753 LEU cc_start: 0.8473 (mp) cc_final: 0.8160 (tt) REVERT: C 758 ARG cc_start: 0.7495 (tpt170) cc_final: 0.7184 (tpt170) REVERT: C 779 ARG cc_start: 0.8402 (tpt90) cc_final: 0.8170 (tpt170) REVERT: C 807 TRP cc_start: 0.8401 (t-100) cc_final: 0.7973 (t-100) REVERT: C 851 THR cc_start: 0.7035 (p) cc_final: 0.6776 (t) REVERT: C 914 LYS cc_start: 0.8854 (pptt) cc_final: 0.8641 (tmmt) REVERT: C 924 VAL cc_start: 0.5928 (m) cc_final: 0.5174 (t) REVERT: C 934 PHE cc_start: 0.8050 (m-80) cc_final: 0.7847 (m-80) REVERT: C 944 ARG cc_start: 0.9068 (ttt-90) cc_final: 0.8256 (ttt90) REVERT: C 947 GLU cc_start: 0.8777 (mp0) cc_final: 0.7826 (pp20) REVERT: C 948 ILE cc_start: 0.8881 (mt) cc_final: 0.8171 (pt) REVERT: C 954 LYS cc_start: 0.8934 (ptpt) cc_final: 0.8433 (tppt) REVERT: C 957 LYS cc_start: 0.8998 (mtmt) cc_final: 0.8570 (mttt) REVERT: C 958 LYS cc_start: 0.9224 (tttm) cc_final: 0.8863 (pttm) REVERT: C 959 ASP cc_start: 0.8850 (m-30) cc_final: 0.8625 (m-30) REVERT: C 960 LEU cc_start: 0.8737 (mp) cc_final: 0.8076 (pp) REVERT: C 964 LEU cc_start: 0.9162 (tp) cc_final: 0.8962 (tp) REVERT: C 994 ARG cc_start: 0.7981 (ptp-170) cc_final: 0.7541 (ttp80) REVERT: C 1019 ASP cc_start: 0.8748 (m-30) cc_final: 0.8473 (m-30) REVERT: C 1022 LYS cc_start: 0.9055 (mtpp) cc_final: 0.8307 (mtmm) REVERT: C 1023 HIS cc_start: 0.9009 (m90) cc_final: 0.8464 (m90) REVERT: C 1025 PHE cc_start: 0.8302 (t80) cc_final: 0.7977 (t80) REVERT: C 1026 GLU cc_start: 0.8882 (mm-30) cc_final: 0.8225 (mm-30) REVERT: C 1027 LYS cc_start: 0.9129 (mmtm) cc_final: 0.8587 (mttt) REVERT: C 1030 GLU cc_start: 0.8931 (mt-10) cc_final: 0.8556 (mt-10) REVERT: C 1034 ARG cc_start: 0.9126 (ptt90) cc_final: 0.8883 (ptt90) REVERT: C 1049 ILE cc_start: 0.8849 (tt) cc_final: 0.8633 (tt) REVERT: C 1051 LYS cc_start: 0.7817 (mmpt) cc_final: 0.7230 (mmmt) REVERT: C 1057 LYS cc_start: 0.8763 (ttmt) cc_final: 0.8357 (mtpp) REVERT: C 1058 ARG cc_start: 0.7806 (mmt180) cc_final: 0.7092 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8225 (ttm110) cc_final: 0.7976 (ttp-110) REVERT: C 1061 GLN cc_start: 0.7969 (pt0) cc_final: 0.7229 (pt0) REVERT: C 1064 ASP cc_start: 0.6021 (m-30) cc_final: 0.5181 (m-30) REVERT: C 1066 MET cc_start: 0.6828 (mmm) cc_final: 0.6340 (mmp) REVERT: C 1084 ASP cc_start: 0.7463 (p0) cc_final: 0.6881 (p0) REVERT: C 1119 MET cc_start: 0.8246 (mmm) cc_final: 0.7792 (mmp) REVERT: C 1127 LYS cc_start: 0.9054 (ttmt) cc_final: 0.8546 (ttmm) REVERT: C 1140 LYS cc_start: 0.8935 (ptpt) cc_final: 0.8617 (pttt) REVERT: C 1142 ARG cc_start: 0.8620 (ttm-80) cc_final: 0.8317 (ttt180) REVERT: C 1147 ARG cc_start: 0.8756 (mtp180) cc_final: 0.8523 (ttp-110) REVERT: C 1166 ASP cc_start: 0.9000 (m-30) cc_final: 0.8719 (p0) REVERT: C 1167 GLU cc_start: 0.8861 (mp0) cc_final: 0.8304 (mp0) REVERT: C 1168 GLU cc_start: 0.8522 (pt0) cc_final: 0.7772 (tm-30) REVERT: C 1171 ARG cc_start: 0.8750 (ptp-110) cc_final: 0.8439 (ptp-110) REVERT: C 1196 LYS cc_start: 0.8735 (mmtp) cc_final: 0.8440 (mttt) REVERT: C 1197 GLU cc_start: 0.8474 (mp0) cc_final: 0.8176 (mp0) REVERT: C 1198 LEU cc_start: 0.8845 (mm) cc_final: 0.8579 (mm) REVERT: C 1211 ARG cc_start: 0.7706 (ptt90) cc_final: 0.7050 (ptt90) REVERT: C 1213 TYR cc_start: 0.6834 (m-80) cc_final: 0.5982 (m-80) REVERT: C 1227 VAL cc_start: 0.8437 (m) cc_final: 0.8103 (p) REVERT: C 1232 MET cc_start: 0.7172 (tmm) cc_final: 0.6731 (tmm) REVERT: C 1234 LYS cc_start: 0.8002 (tttp) cc_final: 0.7515 (ttpt) REVERT: C 1240 ASP cc_start: 0.8231 (p0) cc_final: 0.7835 (p0) REVERT: C 1247 SER cc_start: 0.8019 (p) cc_final: 0.7561 (p) REVERT: C 1254 VAL cc_start: 0.8905 (p) cc_final: 0.8577 (m) REVERT: C 1268 GLN cc_start: 0.5530 (mp10) cc_final: 0.5199 (mp10) REVERT: C 1270 PHE cc_start: 0.7266 (m-10) cc_final: 0.6975 (m-10) REVERT: C 1272 GLU cc_start: 0.8153 (pt0) cc_final: 0.7829 (pt0) REVERT: C 1273 MET cc_start: 0.8362 (ptm) cc_final: 0.8038 (mtm) REVERT: C 1276 TRP cc_start: 0.8400 (m-10) cc_final: 0.7842 (m-10) REVERT: C 1279 GLU cc_start: 0.8417 (pt0) cc_final: 0.8121 (pp20) REVERT: C 1288 GLN cc_start: 0.8892 (tt0) cc_final: 0.8277 (mt0) REVERT: C 1289 GLU cc_start: 0.6844 (pm20) cc_final: 0.5631 (pm20) REVERT: C 1301 ARG cc_start: 0.8547 (ptt-90) cc_final: 0.7765 (ptm160) REVERT: C 1304 MET cc_start: 0.8445 (ppp) cc_final: 0.8060 (ppp) REVERT: C 1306 LYS cc_start: 0.8852 (mmtt) cc_final: 0.8620 (mmmm) REVERT: C 1310 ASP cc_start: 0.8359 (m-30) cc_final: 0.8024 (t70) REVERT: C 1324 ASN cc_start: 0.8970 (m110) cc_final: 0.8601 (m110) REVERT: C 1329 GLU cc_start: 0.8911 (mt-10) cc_final: 0.8654 (mt-10) REVERT: C 1338 GLU cc_start: 0.7230 (pt0) cc_final: 0.6943 (pm20) REVERT: D 18 ASP cc_start: 0.7855 (m-30) cc_final: 0.7120 (m-30) REVERT: D 21 LYS cc_start: 0.8502 (tttm) cc_final: 0.7608 (tptm) REVERT: D 39 LYS cc_start: 0.8688 (mttp) cc_final: 0.8439 (mppt) REVERT: D 40 LYS cc_start: 0.8308 (mmtm) cc_final: 0.8015 (mmtm) REVERT: D 50 LYS cc_start: 0.9052 (ttpt) cc_final: 0.8655 (tptt) REVERT: D 57 PHE cc_start: 0.8194 (m-80) cc_final: 0.7813 (m-80) REVERT: D 60 ARG cc_start: 0.8672 (ptp-170) cc_final: 0.8151 (ptp90) REVERT: D 91 GLU cc_start: 0.7886 (tt0) cc_final: 0.7685 (mm-30) REVERT: D 95 THR cc_start: 0.7406 (t) cc_final: 0.7094 (m) REVERT: D 99 ARG cc_start: 0.8707 (tpp-160) cc_final: 0.8343 (mmm160) REVERT: D 115 TRP cc_start: 0.7817 (m100) cc_final: 0.7361 (m100) REVERT: D 137 ARG cc_start: 0.8848 (mtm-85) cc_final: 0.8352 (mtm-85) REVERT: D 140 TYR cc_start: 0.8183 (m-10) cc_final: 0.7941 (m-10) REVERT: D 144 TYR cc_start: 0.6669 (m-80) cc_final: 0.6276 (m-80) REVERT: D 151 MET cc_start: 0.6792 (mmp) cc_final: 0.6383 (mmp) REVERT: D 162 GLU cc_start: 0.8251 (pm20) cc_final: 0.7864 (pm20) REVERT: D 179 LYS cc_start: 0.6449 (mttt) cc_final: 0.6134 (mmmt) REVERT: D 180 MET cc_start: 0.7287 (mmm) cc_final: 0.7085 (mmm) REVERT: D 183 GLU cc_start: 0.8968 (mp0) cc_final: 0.8375 (mp0) REVERT: D 186 GLN cc_start: 0.8970 (pt0) cc_final: 0.8575 (pt0) REVERT: D 189 LEU cc_start: 0.9034 (tp) cc_final: 0.8667 (pp) REVERT: D 200 GLN cc_start: 0.8572 (tt0) cc_final: 0.8281 (tt0) REVERT: D 202 ARG cc_start: 0.8615 (ptp90) cc_final: 0.8284 (ptt-90) REVERT: D 203 GLU cc_start: 0.8469 (tm-30) cc_final: 0.8115 (tm-30) REVERT: D 214 ARG cc_start: 0.8430 (mmt180) cc_final: 0.7960 (mtm180) REVERT: D 215 LYS cc_start: 0.8372 (mmtm) cc_final: 0.8104 (mmtt) REVERT: D 216 LYS cc_start: 0.9231 (mtpp) cc_final: 0.8916 (mmmt) REVERT: D 222 LYS cc_start: 0.9039 (ptmm) cc_final: 0.8792 (ptmm) REVERT: D 238 ILE cc_start: 0.8081 (mm) cc_final: 0.7606 (tp) REVERT: D 242 LEU cc_start: 0.8411 (tt) cc_final: 0.8171 (tt) REVERT: D 266 ASN cc_start: 0.8332 (m110) cc_final: 0.7804 (m110) REVERT: D 270 ARG cc_start: 0.8371 (mtp-110) cc_final: 0.7626 (mmp80) REVERT: D 273 ILE cc_start: 0.8698 (tt) cc_final: 0.8384 (tt) REVERT: D 278 ARG cc_start: 0.8550 (mtp180) cc_final: 0.8263 (mtp180) REVERT: D 280 LYS cc_start: 0.8886 (mmtm) cc_final: 0.8294 (mmtm) REVERT: D 290 ILE cc_start: 0.8445 (mp) cc_final: 0.7586 (mp) REVERT: D 291 ILE cc_start: 0.8790 (mt) cc_final: 0.8519 (pt) REVERT: D 293 ARG cc_start: 0.8494 (mtm-85) cc_final: 0.8031 (mtm180) REVERT: D 294 ASN cc_start: 0.8816 (m110) cc_final: 0.8317 (m110) REVERT: D 295 GLU cc_start: 0.8821 (mm-30) cc_final: 0.8500 (mm-30) REVERT: D 298 MET cc_start: 0.8535 (mmp) cc_final: 0.8092 (mmp) REVERT: D 304 ASP cc_start: 0.8163 (m-30) cc_final: 0.7760 (m-30) REVERT: D 325 LYS cc_start: 0.8315 (mttt) cc_final: 0.7864 (mttt) REVERT: D 334 LYS cc_start: 0.7999 (mtpp) cc_final: 0.7549 (tptt) REVERT: D 339 ARG cc_start: 0.7982 (mtp180) cc_final: 0.7668 (mtm110) REVERT: D 345 LYS cc_start: 0.7510 (pttm) cc_final: 0.7066 (ptpt) REVERT: D 361 LEU cc_start: 0.8502 (mt) cc_final: 0.7935 (pt) REVERT: D 365 GLN cc_start: 0.7856 (pt0) cc_final: 0.7653 (pt0) REVERT: D 371 LYS cc_start: 0.8502 (mttt) cc_final: 0.8076 (mtmm) REVERT: D 374 LEU cc_start: 0.8959 (tt) cc_final: 0.8749 (tt) REVERT: D 375 GLU cc_start: 0.8322 (tp30) cc_final: 0.6941 (tp30) REVERT: D 378 LYS cc_start: 0.8777 (tttm) cc_final: 0.8465 (mttm) REVERT: D 388 ARG cc_start: 0.8244 (mmm160) cc_final: 0.7933 (mmp80) REVERT: D 395 LYS cc_start: 0.9193 (mmtt) cc_final: 0.8724 (mmmt) REVERT: D 398 LYS cc_start: 0.9043 (ttmt) cc_final: 0.8585 (pttp) REVERT: D 400 MET cc_start: 0.9063 (mtm) cc_final: 0.8212 (mtt) REVERT: D 402 GLU cc_start: 0.8629 (mm-30) cc_final: 0.8409 (mm-30) REVERT: D 414 GLU cc_start: 0.8574 (mp0) cc_final: 0.8060 (mp0) REVERT: D 435 GLN cc_start: 0.6218 (mp-120) cc_final: 0.5963 (mm110) REVERT: D 438 GLU cc_start: 0.8066 (mt-10) cc_final: 0.7243 (mm-30) REVERT: D 448 GLN cc_start: 0.7432 (mm-40) cc_final: 0.6860 (mm-40) REVERT: D 457 TYR cc_start: 0.7471 (m-10) cc_final: 0.7060 (m-80) REVERT: D 465 GLN cc_start: 0.7837 (mp10) cc_final: 0.7596 (mp10) REVERT: D 477 GLN cc_start: 0.8666 (mt0) cc_final: 0.7974 (mm110) REVERT: D 483 LEU cc_start: 0.8619 (mm) cc_final: 0.8322 (mm) REVERT: D 485 MET cc_start: 0.7275 (mmm) cc_final: 0.6788 (mmp) REVERT: D 491 LEU cc_start: 0.7715 (mt) cc_final: 0.7438 (mt) REVERT: D 497 GLU cc_start: 0.8462 (mp0) cc_final: 0.8190 (mp0) REVERT: D 504 GLN cc_start: 0.7255 (mt0) cc_final: 0.6706 (mt0) REVERT: D 510 LEU cc_start: 0.8857 (mm) cc_final: 0.8600 (mm) REVERT: D 532 GLU cc_start: 0.8346 (mm-30) cc_final: 0.8112 (mm-30) REVERT: D 580 TRP cc_start: 0.8191 (t-100) cc_final: 0.7815 (t-100) REVERT: D 585 LYS cc_start: 0.7784 (ptmt) cc_final: 0.7349 (ptmt) REVERT: D 589 TYR cc_start: 0.8278 (t80) cc_final: 0.7338 (t80) REVERT: D 599 LYS cc_start: 0.8815 (mmmt) cc_final: 0.8450 (mmtm) REVERT: D 601 ILE cc_start: 0.9117 (pt) cc_final: 0.8757 (tp) REVERT: D 603 LYS cc_start: 0.8970 (ptpt) cc_final: 0.8681 (pttt) REVERT: D 604 MET cc_start: 0.8370 (tmm) cc_final: 0.7904 (tmm) REVERT: D 608 CYS cc_start: 0.8936 (m) cc_final: 0.8248 (m) REVERT: D 614 LEU cc_start: 0.8768 (mt) cc_final: 0.8288 (tp) REVERT: D 625 MET cc_start: 0.8345 (mtt) cc_final: 0.8095 (mtp) REVERT: D 626 TYR cc_start: 0.7955 (m-10) cc_final: 0.7548 (m-80) REVERT: D 644 MET cc_start: 0.7117 (mpp) cc_final: 0.6660 (mpp) REVERT: D 645 VAL cc_start: 0.8379 (t) cc_final: 0.8057 (p) REVERT: D 648 GLU cc_start: 0.8391 (pm20) cc_final: 0.8016 (pm20) REVERT: D 658 GLU cc_start: 0.8470 (tt0) cc_final: 0.8135 (tt0) REVERT: D 660 GLU cc_start: 0.8855 (tp30) cc_final: 0.8486 (tp30) REVERT: D 663 GLU cc_start: 0.8763 (tp30) cc_final: 0.8417 (mt-10) REVERT: D 665 GLN cc_start: 0.8041 (tp-100) cc_final: 0.7727 (tm-30) REVERT: D 666 GLU cc_start: 0.8722 (mt-10) cc_final: 0.8078 (mt-10) REVERT: D 668 PHE cc_start: 0.8153 (t80) cc_final: 0.7753 (t80) REVERT: D 677 GLU cc_start: 0.9007 (mp0) cc_final: 0.8732 (mp0) REVERT: D 692 ARG cc_start: 0.8942 (ttp-170) cc_final: 0.8584 (mtm110) REVERT: D 695 LYS cc_start: 0.8700 (mmtt) cc_final: 0.8024 (pttt) REVERT: D 699 ASP cc_start: 0.7681 (m-30) cc_final: 0.7020 (m-30) REVERT: D 700 ASN cc_start: 0.9156 (t0) cc_final: 0.8916 (t0) REVERT: D 702 GLN cc_start: 0.8191 (pp30) cc_final: 0.7956 (pp30) REVERT: D 715 LYS cc_start: 0.8570 (tppt) cc_final: 0.8299 (tppt) REVERT: D 721 SER cc_start: 0.8920 (m) cc_final: 0.8570 (p) REVERT: D 725 MET cc_start: 0.8503 (mtm) cc_final: 0.8288 (mtm) REVERT: D 731 ARG cc_start: 0.7384 (mmm160) cc_final: 0.6891 (mmm160) REVERT: D 738 ARG cc_start: 0.8571 (ttm110) cc_final: 0.8250 (ttm110) REVERT: D 743 MET cc_start: 0.6972 (ppp) cc_final: 0.6698 (ppp) REVERT: D 749 LYS cc_start: 0.8708 (tptt) cc_final: 0.8398 (tptt) REVERT: D 759 ILE cc_start: 0.7837 (mm) cc_final: 0.7349 (mm) REVERT: D 771 GLN cc_start: 0.8452 (mt0) cc_final: 0.7734 (mt0) REVERT: D 772 TYR cc_start: 0.8084 (t80) cc_final: 0.7508 (t80) REVERT: D 773 PHE cc_start: 0.8208 (t80) cc_final: 0.7870 (t80) REVERT: D 777 HIS cc_start: 0.8686 (m90) cc_final: 0.8191 (m-70) REVERT: D 781 LYS cc_start: 0.9107 (ttmm) cc_final: 0.8867 (ttmm) REVERT: D 788 LEU cc_start: 0.8890 (tt) cc_final: 0.8530 (mt) REVERT: D 789 LYS cc_start: 0.8695 (ptmm) cc_final: 0.7941 (ttpp) REVERT: D 790 THR cc_start: 0.8591 (p) cc_final: 0.8364 (p) REVERT: D 792 ASN cc_start: 0.8339 (m-40) cc_final: 0.8115 (m110) REVERT: D 800 LEU cc_start: 0.8794 (mp) cc_final: 0.8533 (mt) REVERT: D 805 GLN cc_start: 0.7532 (pp30) cc_final: 0.7290 (pp30) REVERT: D 823 THR cc_start: 0.8469 (t) cc_final: 0.8267 (p) REVERT: D 833 GLU cc_start: 0.7378 (tp30) cc_final: 0.7063 (tp30) REVERT: D 836 ARG cc_start: 0.8650 (mpp-170) cc_final: 0.8289 (ttp80) REVERT: D 842 ARG cc_start: 0.8143 (mtt180) cc_final: 0.7610 (mtt180) REVERT: D 863 LEU cc_start: 0.7878 (tp) cc_final: 0.7631 (pp) REVERT: D 869 CYS cc_start: 0.8551 (t) cc_final: 0.7762 (t) REVERT: D 872 LEU cc_start: 0.8983 (tt) cc_final: 0.8626 (mt) REVERT: D 897 HIS cc_start: 0.7458 (m90) cc_final: 0.6972 (m90) REVERT: D 917 VAL cc_start: 0.8670 (p) cc_final: 0.8099 (p) REVERT: D 921 GLN cc_start: 0.8451 (mt0) cc_final: 0.7773 (tt0) REVERT: D 922 SER cc_start: 0.8692 (m) cc_final: 0.8483 (p) REVERT: D 925 GLU cc_start: 0.8249 (tt0) cc_final: 0.7478 (tp30) REVERT: D 929 GLN cc_start: 0.8111 (mp10) cc_final: 0.7781 (mp10) REVERT: D 930 LEU cc_start: 0.8488 (mt) cc_final: 0.8240 (mt) REVERT: D 931 THR cc_start: 0.7983 (t) cc_final: 0.7769 (t) REVERT: D 932 MET cc_start: 0.6604 (ppp) cc_final: 0.6221 (ppp) REVERT: D 950 ILE cc_start: 0.8502 (mt) cc_final: 0.8143 (mm) REVERT: D 979 ASN cc_start: 0.8769 (m-40) cc_final: 0.8385 (p0) REVERT: D 990 ARG cc_start: 0.8169 (ptp-170) cc_final: 0.7585 (ttp-110) REVERT: D 992 LYS cc_start: 0.8446 (mmmt) cc_final: 0.8101 (mmmt) REVERT: D 1100 PHE cc_start: 0.7275 (m-10) cc_final: 0.7037 (m-10) REVERT: D 1148 ARG cc_start: 0.6382 (ttm-80) cc_final: 0.5588 (tpp80) REVERT: D 1174 ARG cc_start: 0.7568 (tpp-160) cc_final: 0.6990 (tpp80) REVERT: D 1186 TYR cc_start: 0.7203 (t80) cc_final: 0.6562 (t80) REVERT: D 1196 LEU cc_start: 0.8906 (tp) cc_final: 0.8461 (pp) REVERT: D 1221 LEU cc_start: 0.8616 (tp) cc_final: 0.8281 (tp) REVERT: D 1231 ARG cc_start: 0.8465 (ppt170) cc_final: 0.7722 (ttp80) REVERT: D 1238 GLN cc_start: 0.8445 (tp40) cc_final: 0.7870 (tp40) REVERT: D 1242 ARG cc_start: 0.7591 (ptp90) cc_final: 0.7125 (ttp80) REVERT: D 1247 LYS cc_start: 0.8225 (tmtt) cc_final: 0.7775 (tptt) REVERT: D 1249 ASN cc_start: 0.8482 (t0) cc_final: 0.8124 (t0) REVERT: D 1252 HIS cc_start: 0.8298 (m-70) cc_final: 0.8038 (m90) REVERT: D 1259 GLN cc_start: 0.8569 (tp40) cc_final: 0.8284 (tp40) REVERT: D 1268 ASN cc_start: 0.8073 (m110) cc_final: 0.7715 (p0) REVERT: D 1281 GLU cc_start: 0.8477 (tm-30) cc_final: 0.7947 (tm-30) REVERT: D 1283 SER cc_start: 0.8863 (t) cc_final: 0.8138 (p) REVERT: D 1284 ARG cc_start: 0.9046 (ttp80) cc_final: 0.8545 (ttp80) REVERT: D 1285 VAL cc_start: 0.9092 (m) cc_final: 0.8850 (m) REVERT: D 1286 LYS cc_start: 0.9075 (ttpt) cc_final: 0.8831 (ttpp) REVERT: D 1298 VAL cc_start: 0.8011 (m) cc_final: 0.7532 (p) REVERT: D 1302 TYR cc_start: 0.8706 (p90) cc_final: 0.8309 (p90) REVERT: D 1309 ILE cc_start: 0.8185 (pt) cc_final: 0.7860 (mm) REVERT: D 1311 LYS cc_start: 0.8678 (mmmt) cc_final: 0.8421 (mmmt) REVERT: D 1314 LEU cc_start: 0.8695 (mt) cc_final: 0.8301 (mt) REVERT: D 1330 ARG cc_start: 0.8448 (ttm110) cc_final: 0.8243 (ttp-110) REVERT: D 1334 GLU cc_start: 0.8501 (tp30) cc_final: 0.8277 (tp30) REVERT: D 1367 GLN cc_start: 0.8713 (tt0) cc_final: 0.8420 (mt0) REVERT: E 15 ASN cc_start: 0.7975 (t0) cc_final: 0.7719 (t0) REVERT: E 19 LEU cc_start: 0.8452 (mm) cc_final: 0.8110 (mm) REVERT: E 25 ARG cc_start: 0.8471 (mtm180) cc_final: 0.8073 (mtm180) REVERT: E 30 MET cc_start: 0.7335 (tpt) cc_final: 0.6756 (tpt) REVERT: E 72 GLN cc_start: 0.8642 (tm-30) cc_final: 0.8348 (tm-30) REVERT: G 13 GLN cc_start: 0.8087 (pp30) cc_final: 0.7213 (pp30) REVERT: G 27 ARG cc_start: 0.8777 (ptp90) cc_final: 0.8530 (ptt-90) REVERT: G 106 LYS cc_start: 0.9162 (tptt) cc_final: 0.8887 (tptt) REVERT: G 112 MET cc_start: 0.9036 (mmp) cc_final: 0.8787 (mmt) outliers start: 3 outliers final: 2 residues processed: 1148 average time/residue: 0.2109 time to fit residues: 356.5430 Evaluate side-chains 1053 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1051 time to evaluate : 0.787 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 65 optimal weight: 3.9990 chunk 54 optimal weight: 0.2980 chunk 334 optimal weight: 0.0670 chunk 287 optimal weight: 4.9990 chunk 332 optimal weight: 5.9990 chunk 64 optimal weight: 3.9990 chunk 94 optimal weight: 3.9990 chunk 113 optimal weight: 3.9990 chunk 150 optimal weight: 1.9990 chunk 17 optimal weight: 2.9990 chunk 217 optimal weight: 3.9990 overall best weight: 1.8724 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 66 HIS ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 526 HIS ** C 554 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 752 ASN C 832 HIS ** C1312 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 867 GLN ** E 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 33 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3640 r_free = 0.3640 target = 0.109812 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3246 r_free = 0.3246 target = 0.084682 restraints weight = 71732.981| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3311 r_free = 0.3311 target = 0.088572 restraints weight = 40759.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3355 r_free = 0.3355 target = 0.091305 restraints weight = 26676.997| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3385 r_free = 0.3385 target = 0.093208 restraints weight = 19045.072| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.094656 restraints weight = 14622.639| |-----------------------------------------------------------------------------| r_work (final): 0.3407 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7509 moved from start: 0.5386 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 28014 Z= 0.190 Angle : 0.702 13.271 38147 Z= 0.370 Chirality : 0.046 0.203 4351 Planarity : 0.005 0.059 4731 Dihedral : 15.427 134.500 4488 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 16.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.36 % Favored : 94.64 % Rotamer: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -1.00 (0.14), residues: 3285 helix: 0.25 (0.15), residues: 1133 sheet: -0.60 (0.27), residues: 411 loop : -1.29 (0.15), residues: 1741 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG C 678 TYR 0.028 0.002 TYR C 123 PHE 0.042 0.002 PHE D 629 TRP 0.056 0.004 TRP D 686 HIS 0.008 0.001 HIS D 469 Details of bonding type rmsd covalent geometry : bond 0.00382 (28008) covalent geometry : angle 0.70095 (38141) hydrogen bonds : bond 0.04470 ( 1123) hydrogen bonds : angle 5.25894 ( 3062) metal coordination : bond 0.00620 ( 6) metal coordination : angle 3.42628 ( 6) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1125 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1125 time to evaluate : 1.015 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 HIS cc_start: 0.8521 (p-80) cc_final: 0.7863 (p90) REVERT: A 44 ARG cc_start: 0.8810 (ttp-170) cc_final: 0.8475 (ttp-170) REVERT: A 45 ARG cc_start: 0.9028 (mmm160) cc_final: 0.8234 (mtm180) REVERT: A 46 ILE cc_start: 0.8980 (mm) cc_final: 0.8671 (mt) REVERT: A 79 LEU cc_start: 0.8970 (mp) cc_final: 0.8476 (mp) REVERT: A 80 GLU cc_start: 0.8987 (mp0) cc_final: 0.8520 (mp0) REVERT: A 90 VAL cc_start: 0.8099 (t) cc_final: 0.7645 (p) REVERT: A 91 ARG cc_start: 0.7937 (ptt90) cc_final: 0.7589 (ptt90) REVERT: A 102 LEU cc_start: 0.8760 (tp) cc_final: 0.8559 (tp) REVERT: A 140 ILE cc_start: 0.8747 (tp) cc_final: 0.8499 (mm) REVERT: A 145 LYS cc_start: 0.8053 (tmtt) cc_final: 0.7539 (tptp) REVERT: A 150 ARG cc_start: 0.7965 (ptp-170) cc_final: 0.7683 (ptp-170) REVERT: A 188 GLU cc_start: 0.8769 (pp20) cc_final: 0.8333 (pp20) REVERT: A 200 LYS cc_start: 0.8248 (tmtt) cc_final: 0.7756 (tmtt) REVERT: A 204 GLU cc_start: 0.7098 (pm20) cc_final: 0.6788 (pm20) REVERT: A 224 LEU cc_start: 0.8961 (tt) cc_final: 0.8758 (tt) REVERT: B 45 ARG cc_start: 0.8681 (mtp85) cc_final: 0.7635 (mtp180) REVERT: B 47 LEU cc_start: 0.9038 (mm) cc_final: 0.8624 (mm) REVERT: B 51 MET cc_start: 0.7685 (mmp) cc_final: 0.7298 (mmm) REVERT: B 56 VAL cc_start: 0.8383 (t) cc_final: 0.8127 (p) REVERT: B 66 HIS cc_start: 0.8624 (t-90) cc_final: 0.8386 (t-170) REVERT: B 67 GLU cc_start: 0.8834 (pm20) cc_final: 0.8178 (pp20) REVERT: B 80 GLU cc_start: 0.8838 (mp0) cc_final: 0.8548 (mp0) REVERT: B 83 LEU cc_start: 0.8885 (tp) cc_final: 0.8670 (tp) REVERT: B 84 ASN cc_start: 0.8483 (t0) cc_final: 0.8217 (t0) REVERT: B 128 HIS cc_start: 0.7637 (t70) cc_final: 0.6867 (t70) REVERT: B 147 GLN cc_start: 0.7116 (tm-30) cc_final: 0.6897 (tm-30) REVERT: B 152 TYR cc_start: 0.8241 (t80) cc_final: 0.7808 (t80) REVERT: B 188 GLU cc_start: 0.7153 (pm20) cc_final: 0.6092 (mp0) REVERT: B 200 LYS cc_start: 0.8461 (tmtt) cc_final: 0.7369 (tmtt) REVERT: B 226 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8218 (mm-30) REVERT: B 228 LEU cc_start: 0.8410 (tp) cc_final: 0.7922 (tp) REVERT: B 231 PHE cc_start: 0.8342 (m-80) cc_final: 0.7666 (m-80) REVERT: C 7 GLU cc_start: 0.8432 (mt-10) cc_final: 0.8071 (mt-10) REVERT: C 13 LYS cc_start: 0.8520 (tmtt) cc_final: 0.8114 (tptt) REVERT: C 32 LEU cc_start: 0.8916 (mm) cc_final: 0.8577 (mm) REVERT: C 37 LYS cc_start: 0.8030 (mtpp) cc_final: 0.7519 (mmtm) REVERT: C 40 GLU cc_start: 0.6826 (tp30) cc_final: 0.6515 (tp30) REVERT: C 50 GLU cc_start: 0.8680 (mp0) cc_final: 0.8417 (mp0) REVERT: C 53 PHE cc_start: 0.8735 (m-10) cc_final: 0.8324 (m-10) REVERT: C 99 LYS cc_start: 0.8437 (pttm) cc_final: 0.8100 (tptp) REVERT: C 100 LEU cc_start: 0.8063 (mt) cc_final: 0.7748 (pt) REVERT: C 129 LEU cc_start: 0.7558 (mp) cc_final: 0.7320 (mt) REVERT: C 143 ARG cc_start: 0.7003 (mtm180) cc_final: 0.6725 (mtm180) REVERT: C 156 PHE cc_start: 0.8059 (m-80) cc_final: 0.7327 (m-80) REVERT: C 186 PHE cc_start: 0.7177 (m-10) cc_final: 0.6794 (m-80) REVERT: C 191 LYS cc_start: 0.8934 (tptp) cc_final: 0.8292 (tptp) REVERT: C 194 LEU cc_start: 0.8853 (mp) cc_final: 0.8539 (mm) REVERT: C 197 ARG cc_start: 0.6344 (ttm110) cc_final: 0.5485 (ttm110) REVERT: C 201 ARG cc_start: 0.7616 (mmm-85) cc_final: 0.7123 (mtt-85) REVERT: C 211 ARG cc_start: 0.8627 (mtp180) cc_final: 0.8070 (ttm-80) REVERT: C 213 LEU cc_start: 0.9085 (mm) cc_final: 0.8396 (tp) REVERT: C 227 LYS cc_start: 0.8456 (ttpp) cc_final: 0.8106 (mmtm) REVERT: C 246 LEU cc_start: 0.8821 (mt) cc_final: 0.8384 (pp) REVERT: C 272 ARG cc_start: 0.8748 (ttp-110) cc_final: 0.8374 (ptt-90) REVERT: C 273 HIS cc_start: 0.8657 (m90) cc_final: 0.8352 (m90) REVERT: C 285 ILE cc_start: 0.8055 (tp) cc_final: 0.7817 (tt) REVERT: C 291 TYR cc_start: 0.8457 (t80) cc_final: 0.8082 (t80) REVERT: C 295 LYS cc_start: 0.8433 (mmtm) cc_final: 0.8074 (mmtm) REVERT: C 302 ILE cc_start: 0.8196 (pt) cc_final: 0.7970 (tt) REVERT: C 349 GLU cc_start: 0.8606 (tm-30) cc_final: 0.8168 (tm-30) REVERT: C 365 GLU cc_start: 0.8618 (tm-30) cc_final: 0.7353 (tp30) REVERT: C 368 ARG cc_start: 0.8885 (ptp90) cc_final: 0.7987 (ptt-90) REVERT: C 378 ARG cc_start: 0.7297 (ttm-80) cc_final: 0.6830 (ttm-80) REVERT: C 385 PHE cc_start: 0.8864 (t80) cc_final: 0.8191 (t80) REVERT: C 386 GLU cc_start: 0.8549 (mm-30) cc_final: 0.8184 (mm-30) REVERT: C 403 MET cc_start: 0.8442 (tmm) cc_final: 0.8054 (tmm) REVERT: C 404 LYS cc_start: 0.9044 (mmmt) cc_final: 0.8781 (mmmt) REVERT: C 407 ARG cc_start: 0.8336 (tpp80) cc_final: 0.7193 (tpp80) REVERT: C 409 LEU cc_start: 0.8796 (mm) cc_final: 0.8336 (mm) REVERT: C 429 MET cc_start: 0.8848 (mmp) cc_final: 0.8398 (mmm) REVERT: C 431 LYS cc_start: 0.8794 (tppt) cc_final: 0.8586 (mttm) REVERT: C 432 LEU cc_start: 0.8903 (mm) cc_final: 0.8697 (mm) REVERT: C 439 LYS cc_start: 0.8692 (mppt) cc_final: 0.8400 (mmtm) REVERT: C 452 ARG cc_start: 0.7672 (ttt-90) cc_final: 0.7157 (ttt90) REVERT: C 458 GLU cc_start: 0.8483 (mt-10) cc_final: 0.7964 (mt-10) REVERT: C 462 ASN cc_start: 0.8992 (m110) cc_final: 0.8541 (m-40) REVERT: C 465 ARG cc_start: 0.8648 (tmm160) cc_final: 0.8267 (ttp80) REVERT: C 469 VAL cc_start: 0.8672 (m) cc_final: 0.8319 (p) REVERT: C 470 ARG cc_start: 0.8971 (mtt180) cc_final: 0.8383 (mmp80) REVERT: C 473 ARG cc_start: 0.8712 (ttt-90) cc_final: 0.8469 (ttp80) REVERT: C 504 GLU cc_start: 0.8450 (pp20) cc_final: 0.8108 (pp20) REVERT: C 510 GLN cc_start: 0.8211 (tp-100) cc_final: 0.7802 (tp40) REVERT: C 527 LYS cc_start: 0.8815 (pttm) cc_final: 0.8607 (pttm) REVERT: C 554 HIS cc_start: 0.8245 (m-70) cc_final: 0.8001 (m-70) REVERT: C 557 ARG cc_start: 0.6884 (mtt90) cc_final: 0.6255 (mmt90) REVERT: C 582 ASN cc_start: 0.8614 (t0) cc_final: 0.8374 (t0) REVERT: C 584 TYR cc_start: 0.8504 (m-80) cc_final: 0.8221 (m-80) REVERT: C 587 LEU cc_start: 0.8057 (mm) cc_final: 0.7610 (mm) REVERT: C 588 GLU cc_start: 0.6530 (pp20) cc_final: 0.5042 (pp20) REVERT: C 589 THR cc_start: 0.8256 (t) cc_final: 0.7517 (m) REVERT: C 591 TYR cc_start: 0.8047 (m-80) cc_final: 0.7497 (m-80) REVERT: C 593 LYS cc_start: 0.8635 (tptt) cc_final: 0.8327 (tppt) REVERT: C 600 THR cc_start: 0.8578 (m) cc_final: 0.8328 (t) REVERT: C 604 HIS cc_start: 0.7855 (m-70) cc_final: 0.7432 (m-70) REVERT: C 606 LEU cc_start: 0.8158 (mm) cc_final: 0.7270 (mm) REVERT: C 645 PHE cc_start: 0.8333 (m-10) cc_final: 0.8089 (m-10) REVERT: C 658 GLN cc_start: 0.8773 (mt0) cc_final: 0.7828 (mp10) REVERT: C 678 ARG cc_start: 0.8319 (mmp80) cc_final: 0.8031 (mmp80) REVERT: C 685 MET cc_start: 0.8219 (mmp) cc_final: 0.7617 (mmp) REVERT: C 688 GLN cc_start: 0.8154 (mt0) cc_final: 0.7314 (mp10) REVERT: C 705 GLU cc_start: 0.7866 (mp0) cc_final: 0.7341 (pm20) REVERT: C 717 VAL cc_start: 0.8653 (t) cc_final: 0.8348 (p) REVERT: C 728 ASP cc_start: 0.7864 (t0) cc_final: 0.7509 (t70) REVERT: C 737 ASN cc_start: 0.7994 (m-40) cc_final: 0.7188 (m-40) REVERT: C 738 GLU cc_start: 0.8512 (tm-30) cc_final: 0.8244 (tm-30) REVERT: C 749 ASP cc_start: 0.7063 (t0) cc_final: 0.6858 (t0) REVERT: C 753 LEU cc_start: 0.8459 (mp) cc_final: 0.8112 (tt) REVERT: C 758 ARG cc_start: 0.7705 (tpt170) cc_final: 0.7441 (tpt170) REVERT: C 801 ARG cc_start: 0.7610 (tpp80) cc_final: 0.7407 (mmm-85) REVERT: C 807 TRP cc_start: 0.8465 (t-100) cc_final: 0.8019 (t-100) REVERT: C 834 GLN cc_start: 0.6663 (mm110) cc_final: 0.6273 (mp10) REVERT: C 851 THR cc_start: 0.7013 (p) cc_final: 0.6745 (t) REVERT: C 859 GLU cc_start: 0.7736 (mp0) cc_final: 0.7362 (mp0) REVERT: C 873 ILE cc_start: 0.8109 (mt) cc_final: 0.7581 (tp) REVERT: C 914 LYS cc_start: 0.8865 (pptt) cc_final: 0.8641 (tmmt) REVERT: C 924 VAL cc_start: 0.5870 (m) cc_final: 0.5061 (t) REVERT: C 944 ARG cc_start: 0.9015 (ttt-90) cc_final: 0.8362 (ttt180) REVERT: C 947 GLU cc_start: 0.8759 (mp0) cc_final: 0.8198 (pm20) REVERT: C 951 MET cc_start: 0.8905 (mmt) cc_final: 0.8674 (mmm) REVERT: C 954 LYS cc_start: 0.8874 (ptpt) cc_final: 0.8553 (ptpt) REVERT: C 958 LYS cc_start: 0.9224 (tttm) cc_final: 0.8946 (pttm) REVERT: C 960 LEU cc_start: 0.8781 (mp) cc_final: 0.8095 (pp) REVERT: C 964 LEU cc_start: 0.9155 (tp) cc_final: 0.8942 (tp) REVERT: C 994 ARG cc_start: 0.7970 (ptp-170) cc_final: 0.7536 (ttp80) REVERT: C 1019 ASP cc_start: 0.8748 (m-30) cc_final: 0.8473 (m-30) REVERT: C 1022 LYS cc_start: 0.9070 (mtpp) cc_final: 0.8346 (mtmm) REVERT: C 1023 HIS cc_start: 0.8998 (m90) cc_final: 0.8469 (m90) REVERT: C 1025 PHE cc_start: 0.8287 (t80) cc_final: 0.7931 (t80) REVERT: C 1026 GLU cc_start: 0.8872 (mm-30) cc_final: 0.8227 (mm-30) REVERT: C 1027 LYS cc_start: 0.9101 (mmtm) cc_final: 0.8439 (mttt) REVERT: C 1029 LEU cc_start: 0.8946 (tt) cc_final: 0.8648 (tt) REVERT: C 1030 GLU cc_start: 0.8916 (mt-10) cc_final: 0.7742 (mt-10) REVERT: C 1033 ARG cc_start: 0.9042 (ptt90) cc_final: 0.8514 (ptt90) REVERT: C 1034 ARG cc_start: 0.9118 (ptt90) cc_final: 0.8829 (ptt90) REVERT: C 1051 LYS cc_start: 0.7784 (mmpt) cc_final: 0.7197 (mmmt) REVERT: C 1057 LYS cc_start: 0.8735 (ttmt) cc_final: 0.8384 (mtpp) REVERT: C 1058 ARG cc_start: 0.7826 (mmt180) cc_final: 0.7074 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8147 (ttm110) cc_final: 0.7937 (ttp-110) REVERT: C 1061 GLN cc_start: 0.8002 (pt0) cc_final: 0.7201 (pt0) REVERT: C 1064 ASP cc_start: 0.5830 (m-30) cc_final: 0.5000 (m-30) REVERT: C 1066 MET cc_start: 0.6809 (mmm) cc_final: 0.6380 (mmp) REVERT: C 1087 TYR cc_start: 0.6336 (p90) cc_final: 0.5469 (p90) REVERT: C 1119 MET cc_start: 0.8232 (mmm) cc_final: 0.7784 (mmp) REVERT: C 1127 LYS cc_start: 0.9059 (ttmt) cc_final: 0.8541 (ttmm) REVERT: C 1140 LYS cc_start: 0.8923 (ptpt) cc_final: 0.8658 (pttt) REVERT: C 1166 ASP cc_start: 0.9003 (m-30) cc_final: 0.8734 (p0) REVERT: C 1167 GLU cc_start: 0.8809 (mp0) cc_final: 0.8324 (mp0) REVERT: C 1168 GLU cc_start: 0.8527 (pt0) cc_final: 0.7650 (tm-30) REVERT: C 1171 ARG cc_start: 0.8726 (ptp-110) cc_final: 0.8417 (ptp-110) REVERT: C 1180 MET cc_start: 0.8056 (tpt) cc_final: 0.7808 (tpp) REVERT: C 1196 LYS cc_start: 0.8718 (mmtp) cc_final: 0.8428 (mttt) REVERT: C 1198 LEU cc_start: 0.8870 (mm) cc_final: 0.8586 (mm) REVERT: C 1204 LEU cc_start: 0.8372 (mm) cc_final: 0.8166 (mm) REVERT: C 1211 ARG cc_start: 0.7751 (ptt90) cc_final: 0.7126 (ptt90) REVERT: C 1213 TYR cc_start: 0.6784 (m-80) cc_final: 0.6364 (m-80) REVERT: C 1219 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7445 (mm-30) REVERT: C 1232 MET cc_start: 0.7085 (tmm) cc_final: 0.6658 (tmm) REVERT: C 1234 LYS cc_start: 0.7919 (tttp) cc_final: 0.7367 (ttpt) REVERT: C 1240 ASP cc_start: 0.8177 (p0) cc_final: 0.7633 (p0) REVERT: C 1254 VAL cc_start: 0.8836 (p) cc_final: 0.8579 (m) REVERT: C 1268 GLN cc_start: 0.5517 (mp10) cc_final: 0.5076 (mp10) REVERT: C 1269 ARG cc_start: 0.6789 (tmm-80) cc_final: 0.6405 (tmm-80) REVERT: C 1272 GLU cc_start: 0.8156 (pt0) cc_final: 0.7831 (pt0) REVERT: C 1273 MET cc_start: 0.8334 (ptm) cc_final: 0.8071 (mtm) REVERT: C 1275 VAL cc_start: 0.8697 (t) cc_final: 0.8472 (t) REVERT: C 1276 TRP cc_start: 0.8313 (m-10) cc_final: 0.8058 (m-10) REVERT: C 1288 GLN cc_start: 0.8826 (tt0) cc_final: 0.8155 (mt0) REVERT: C 1301 ARG cc_start: 0.8489 (ptt-90) cc_final: 0.7622 (ptm160) REVERT: C 1303 LYS cc_start: 0.9018 (tmtt) cc_final: 0.8368 (tmtt) REVERT: C 1304 MET cc_start: 0.8413 (ppp) cc_final: 0.7963 (ppp) REVERT: C 1306 LYS cc_start: 0.8864 (mmtt) cc_final: 0.8540 (mmmt) REVERT: C 1310 ASP cc_start: 0.8406 (m-30) cc_final: 0.8083 (t70) REVERT: C 1324 ASN cc_start: 0.8924 (m110) cc_final: 0.8491 (m110) REVERT: C 1329 GLU cc_start: 0.8875 (mt-10) cc_final: 0.8252 (pt0) REVERT: C 1338 GLU cc_start: 0.7258 (pt0) cc_final: 0.6941 (pm20) REVERT: D 18 ASP cc_start: 0.7816 (m-30) cc_final: 0.7053 (m-30) REVERT: D 21 LYS cc_start: 0.8529 (tttm) cc_final: 0.7601 (tptm) REVERT: D 40 LYS cc_start: 0.8045 (mmtm) cc_final: 0.7653 (mmtm) REVERT: D 50 LYS cc_start: 0.8979 (ttpt) cc_final: 0.8567 (tptt) REVERT: D 57 PHE cc_start: 0.8102 (m-80) cc_final: 0.7700 (m-80) REVERT: D 60 ARG cc_start: 0.8465 (ptp-170) cc_final: 0.8105 (ptp90) REVERT: D 91 GLU cc_start: 0.7752 (tt0) cc_final: 0.7237 (tm-30) REVERT: D 95 THR cc_start: 0.7466 (t) cc_final: 0.7155 (m) REVERT: D 99 ARG cc_start: 0.8666 (tpp-160) cc_final: 0.8188 (tpp80) REVERT: D 105 ILE cc_start: 0.7606 (pt) cc_final: 0.7392 (pt) REVERT: D 115 TRP cc_start: 0.7774 (m100) cc_final: 0.7305 (m100) REVERT: D 137 ARG cc_start: 0.8723 (mtm-85) cc_final: 0.8208 (mtm-85) REVERT: D 144 TYR cc_start: 0.6853 (m-80) cc_final: 0.6365 (m-80) REVERT: D 151 MET cc_start: 0.6724 (mmp) cc_final: 0.6361 (mmp) REVERT: D 159 ILE cc_start: 0.8781 (pt) cc_final: 0.8400 (tp) REVERT: D 162 GLU cc_start: 0.8128 (pm20) cc_final: 0.7777 (pm20) REVERT: D 183 GLU cc_start: 0.8972 (mp0) cc_final: 0.8450 (mp0) REVERT: D 186 GLN cc_start: 0.8967 (pt0) cc_final: 0.8557 (pt0) REVERT: D 189 LEU cc_start: 0.9036 (tp) cc_final: 0.8655 (pp) REVERT: D 202 ARG cc_start: 0.8589 (ptp90) cc_final: 0.8298 (ptt-90) REVERT: D 203 GLU cc_start: 0.8432 (tm-30) cc_final: 0.8093 (tm-30) REVERT: D 204 GLU cc_start: 0.8579 (mp0) cc_final: 0.7944 (pm20) REVERT: D 214 ARG cc_start: 0.8489 (mmt180) cc_final: 0.8055 (mtm180) REVERT: D 215 LYS cc_start: 0.8361 (mmtm) cc_final: 0.8112 (mmtt) REVERT: D 216 LYS cc_start: 0.9233 (mtpp) cc_final: 0.8867 (mmmt) REVERT: D 222 LYS cc_start: 0.8990 (ptmm) cc_final: 0.8679 (ptmm) REVERT: D 237 MET cc_start: 0.7993 (mtp) cc_final: 0.7736 (mtp) REVERT: D 238 ILE cc_start: 0.8067 (mm) cc_final: 0.7593 (tp) REVERT: D 266 ASN cc_start: 0.8298 (m110) cc_final: 0.7758 (m110) REVERT: D 270 ARG cc_start: 0.8365 (mtp-110) cc_final: 0.7615 (mmp80) REVERT: D 271 ARG cc_start: 0.8715 (ttm170) cc_final: 0.8437 (mtp180) REVERT: D 273 ILE cc_start: 0.8695 (tt) cc_final: 0.8090 (tt) REVERT: D 278 ARG cc_start: 0.8377 (mtp180) cc_final: 0.8128 (mmm160) REVERT: D 280 LYS cc_start: 0.8831 (mmtm) cc_final: 0.8199 (mmmt) REVERT: D 291 ILE cc_start: 0.8780 (mt) cc_final: 0.8434 (pt) REVERT: D 293 ARG cc_start: 0.8393 (mtm-85) cc_final: 0.7853 (mtm180) REVERT: D 294 ASN cc_start: 0.8750 (m110) cc_final: 0.8294 (m110) REVERT: D 295 GLU cc_start: 0.8778 (mm-30) cc_final: 0.8412 (mm-30) REVERT: D 298 MET cc_start: 0.8481 (mmp) cc_final: 0.8095 (mmp) REVERT: D 304 ASP cc_start: 0.8133 (m-30) cc_final: 0.7698 (m-30) REVERT: D 312 ARG cc_start: 0.7479 (ttt180) cc_final: 0.7072 (ttt-90) REVERT: D 325 LYS cc_start: 0.8355 (mttt) cc_final: 0.7681 (tmtt) REVERT: D 330 MET cc_start: 0.8441 (mmp) cc_final: 0.7643 (mmp) REVERT: D 334 LYS cc_start: 0.7971 (mtpp) cc_final: 0.7348 (tppt) REVERT: D 339 ARG cc_start: 0.7941 (mtp180) cc_final: 0.7385 (mtm-85) REVERT: D 342 LEU cc_start: 0.8453 (tp) cc_final: 0.8166 (mt) REVERT: D 345 LYS cc_start: 0.7502 (pttm) cc_final: 0.6995 (ptpt) REVERT: D 361 LEU cc_start: 0.8507 (mt) cc_final: 0.7844 (pt) REVERT: D 371 LYS cc_start: 0.8486 (mttt) cc_final: 0.8087 (mtmm) REVERT: D 375 GLU cc_start: 0.8262 (tp30) cc_final: 0.6843 (tm-30) REVERT: D 378 LYS cc_start: 0.8824 (tttm) cc_final: 0.8523 (mttt) REVERT: D 388 ARG cc_start: 0.8258 (mmm160) cc_final: 0.8057 (mmp80) REVERT: D 395 LYS cc_start: 0.9195 (mmtt) cc_final: 0.8709 (mmmt) REVERT: D 398 LYS cc_start: 0.8990 (ttmt) cc_final: 0.8567 (pttp) REVERT: D 400 MET cc_start: 0.9102 (mtm) cc_final: 0.8290 (mtt) REVERT: D 402 GLU cc_start: 0.8543 (mm-30) cc_final: 0.8213 (mm-30) REVERT: D 414 GLU cc_start: 0.8584 (mp0) cc_final: 0.8018 (mp0) REVERT: D 438 GLU cc_start: 0.8093 (mt-10) cc_final: 0.7192 (mm-30) REVERT: D 448 GLN cc_start: 0.7373 (mm-40) cc_final: 0.6776 (mm-40) REVERT: D 465 GLN cc_start: 0.7795 (mp10) cc_final: 0.7553 (mp10) REVERT: D 477 GLN cc_start: 0.8652 (mt0) cc_final: 0.7922 (mm110) REVERT: D 483 LEU cc_start: 0.8598 (mm) cc_final: 0.8265 (mm) REVERT: D 491 LEU cc_start: 0.7754 (mt) cc_final: 0.7515 (mt) REVERT: D 497 GLU cc_start: 0.8377 (mp0) cc_final: 0.8060 (mp0) REVERT: D 510 LEU cc_start: 0.8855 (mm) cc_final: 0.8595 (mm) REVERT: D 532 GLU cc_start: 0.8353 (mm-30) cc_final: 0.7680 (mm-30) REVERT: D 535 ARG cc_start: 0.8155 (ttp80) cc_final: 0.7955 (ttp80) REVERT: D 536 LEU cc_start: 0.9074 (mm) cc_final: 0.8714 (mm) REVERT: D 580 TRP cc_start: 0.8200 (t-100) cc_final: 0.7791 (t-100) REVERT: D 585 LYS cc_start: 0.7777 (ptmt) cc_final: 0.7121 (tttt) REVERT: D 589 TYR cc_start: 0.8307 (t80) cc_final: 0.7467 (t80) REVERT: D 601 ILE cc_start: 0.9097 (pt) cc_final: 0.8727 (tp) REVERT: D 604 MET cc_start: 0.8317 (tmm) cc_final: 0.7944 (tmm) REVERT: D 608 CYS cc_start: 0.8995 (m) cc_final: 0.8324 (m) REVERT: D 614 LEU cc_start: 0.8650 (mt) cc_final: 0.8123 (tp) REVERT: D 622 ASP cc_start: 0.7575 (t70) cc_final: 0.6689 (t70) REVERT: D 625 MET cc_start: 0.8267 (mtt) cc_final: 0.7932 (ttm) REVERT: D 626 TYR cc_start: 0.7842 (m-10) cc_final: 0.7289 (m-80) REVERT: D 629 PHE cc_start: 0.8268 (m-80) cc_final: 0.7839 (m-80) REVERT: D 644 MET cc_start: 0.7130 (mpp) cc_final: 0.6665 (mpp) REVERT: D 648 GLU cc_start: 0.8360 (pm20) cc_final: 0.8105 (pm20) REVERT: D 658 GLU cc_start: 0.8440 (tt0) cc_final: 0.8124 (tt0) REVERT: D 660 GLU cc_start: 0.8855 (tp30) cc_final: 0.8455 (tp30) REVERT: D 663 GLU cc_start: 0.8731 (tp30) cc_final: 0.8338 (mt-10) REVERT: D 665 GLN cc_start: 0.7998 (tp-100) cc_final: 0.7683 (tm-30) REVERT: D 666 GLU cc_start: 0.8707 (mt-10) cc_final: 0.8074 (mt-10) REVERT: D 668 PHE cc_start: 0.8123 (t80) cc_final: 0.7625 (t80) REVERT: D 677 GLU cc_start: 0.8968 (mp0) cc_final: 0.8697 (mp0) REVERT: D 686 TRP cc_start: 0.8651 (m100) cc_final: 0.8388 (m100) REVERT: D 692 ARG cc_start: 0.8960 (ttp-170) cc_final: 0.8555 (mtm110) REVERT: D 695 LYS cc_start: 0.8737 (mmtt) cc_final: 0.7936 (pttt) REVERT: D 699 ASP cc_start: 0.7642 (m-30) cc_final: 0.6971 (m-30) REVERT: D 700 ASN cc_start: 0.9137 (t0) cc_final: 0.8933 (t0) REVERT: D 702 GLN cc_start: 0.8105 (pp30) cc_final: 0.7893 (pp30) REVERT: D 715 LYS cc_start: 0.8519 (tppt) cc_final: 0.8146 (tppt) REVERT: D 725 MET cc_start: 0.8455 (mtm) cc_final: 0.8248 (mtm) REVERT: D 731 ARG cc_start: 0.7384 (mmm160) cc_final: 0.6909 (mmm160) REVERT: D 738 ARG cc_start: 0.8505 (ttm110) cc_final: 0.8224 (ttm110) REVERT: D 739 GLN cc_start: 0.8975 (mt0) cc_final: 0.8707 (mt0) REVERT: D 743 MET cc_start: 0.6902 (ppp) cc_final: 0.6676 (ppp) REVERT: D 759 ILE cc_start: 0.7784 (mm) cc_final: 0.7571 (mm) REVERT: D 771 GLN cc_start: 0.8449 (mt0) cc_final: 0.7796 (mt0) REVERT: D 772 TYR cc_start: 0.8050 (t80) cc_final: 0.7468 (t80) REVERT: D 781 LYS cc_start: 0.9113 (ttmm) cc_final: 0.8838 (ttmm) REVERT: D 788 LEU cc_start: 0.8822 (tt) cc_final: 0.8535 (mt) REVERT: D 789 LYS cc_start: 0.8696 (ptmm) cc_final: 0.7839 (ttpp) REVERT: D 790 THR cc_start: 0.8533 (p) cc_final: 0.8308 (p) REVERT: D 798 ARG cc_start: 0.8484 (ttt-90) cc_final: 0.8167 (tpt-90) REVERT: D 800 LEU cc_start: 0.8780 (mp) cc_final: 0.8500 (mt) REVERT: D 805 GLN cc_start: 0.7638 (pp30) cc_final: 0.6783 (pp30) REVERT: D 822 MET cc_start: 0.7592 (ttp) cc_final: 0.7032 (ttt) REVERT: D 823 THR cc_start: 0.8461 (t) cc_final: 0.7578 (p) REVERT: D 833 GLU cc_start: 0.7389 (tp30) cc_final: 0.6998 (tp30) REVERT: D 836 ARG cc_start: 0.8682 (mpp-170) cc_final: 0.8340 (ttp80) REVERT: D 838 ARG cc_start: 0.8149 (mtp85) cc_final: 0.7387 (mtp85) REVERT: D 842 ARG cc_start: 0.8133 (mtt180) cc_final: 0.7587 (mtt180) REVERT: D 863 LEU cc_start: 0.7866 (tp) cc_final: 0.7604 (pp) REVERT: D 869 CYS cc_start: 0.8520 (t) cc_final: 0.7768 (t) REVERT: D 872 LEU cc_start: 0.8972 (tt) cc_final: 0.8605 (mt) REVERT: D 897 HIS cc_start: 0.7479 (m90) cc_final: 0.7047 (m90) REVERT: D 910 ASN cc_start: 0.7724 (p0) cc_final: 0.7508 (p0) REVERT: D 913 GLU cc_start: 0.5784 (pm20) cc_final: 0.5368 (pm20) REVERT: D 921 GLN cc_start: 0.8408 (mt0) cc_final: 0.7721 (tt0) REVERT: D 922 SER cc_start: 0.8672 (m) cc_final: 0.8422 (p) REVERT: D 928 THR cc_start: 0.8565 (t) cc_final: 0.8150 (t) REVERT: D 929 GLN cc_start: 0.8201 (mp10) cc_final: 0.7893 (mp10) REVERT: D 930 LEU cc_start: 0.8459 (mt) cc_final: 0.8240 (mt) REVERT: D 932 MET cc_start: 0.6611 (ppp) cc_final: 0.6224 (ppp) REVERT: D 950 ILE cc_start: 0.8444 (mt) cc_final: 0.8160 (mm) REVERT: D 951 GLN cc_start: 0.8427 (tp40) cc_final: 0.8136 (tp40) REVERT: D 979 ASN cc_start: 0.8725 (m-40) cc_final: 0.8349 (p0) REVERT: D 990 ARG cc_start: 0.8162 (ptp-170) cc_final: 0.7536 (ttp-110) REVERT: D 992 LYS cc_start: 0.8443 (mmmt) cc_final: 0.8100 (mmmt) REVERT: D 1100 PHE cc_start: 0.7116 (m-10) cc_final: 0.6885 (m-10) REVERT: D 1148 ARG cc_start: 0.6398 (ttm-80) cc_final: 0.5568 (tpp80) REVERT: D 1187 GLU cc_start: 0.8090 (pt0) cc_final: 0.7804 (pt0) REVERT: D 1196 LEU cc_start: 0.8915 (tp) cc_final: 0.8461 (pp) REVERT: D 1199 PHE cc_start: 0.8144 (m-80) cc_final: 0.7557 (m-80) REVERT: D 1221 LEU cc_start: 0.8639 (tp) cc_final: 0.8355 (tp) REVERT: D 1231 ARG cc_start: 0.8450 (ppt170) cc_final: 0.7707 (ttp80) REVERT: D 1238 GLN cc_start: 0.8426 (tp40) cc_final: 0.7813 (tp40) REVERT: D 1242 ARG cc_start: 0.7490 (ptp90) cc_final: 0.7022 (ttp80) REVERT: D 1247 LYS cc_start: 0.8256 (tmtt) cc_final: 0.7812 (tptt) REVERT: D 1249 ASN cc_start: 0.8522 (t0) cc_final: 0.8227 (t0) REVERT: D 1252 HIS cc_start: 0.8316 (m-70) cc_final: 0.8024 (m90) REVERT: D 1259 GLN cc_start: 0.8630 (tp40) cc_final: 0.8410 (tp40) REVERT: D 1268 ASN cc_start: 0.7976 (m110) cc_final: 0.7640 (p0) REVERT: D 1274 PHE cc_start: 0.8299 (m-80) cc_final: 0.7571 (m-80) REVERT: D 1281 GLU cc_start: 0.8408 (tm-30) cc_final: 0.7925 (tm-30) REVERT: D 1283 SER cc_start: 0.8833 (t) cc_final: 0.8142 (p) REVERT: D 1284 ARG cc_start: 0.9058 (ttp80) cc_final: 0.8537 (ttp80) REVERT: D 1285 VAL cc_start: 0.9062 (m) cc_final: 0.8834 (m) REVERT: D 1298 VAL cc_start: 0.7996 (m) cc_final: 0.7527 (p) REVERT: D 1302 TYR cc_start: 0.8708 (p90) cc_final: 0.8322 (p90) REVERT: D 1309 ILE cc_start: 0.8159 (pt) cc_final: 0.7853 (mm) REVERT: D 1311 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8421 (mmmt) REVERT: D 1314 LEU cc_start: 0.8692 (mt) cc_final: 0.8305 (mt) REVERT: D 1367 GLN cc_start: 0.8680 (tt0) cc_final: 0.8394 (mt0) REVERT: E 15 ASN cc_start: 0.8164 (t0) cc_final: 0.7680 (t0) REVERT: E 19 LEU cc_start: 0.8485 (mm) cc_final: 0.8089 (mm) REVERT: E 25 ARG cc_start: 0.8386 (mtm180) cc_final: 0.7934 (mtm180) REVERT: E 26 ARG cc_start: 0.8560 (tpt90) cc_final: 0.8350 (tpt90) REVERT: E 72 GLN cc_start: 0.8611 (tm-30) cc_final: 0.8272 (tm-30) REVERT: G 13 GLN cc_start: 0.7641 (pp30) cc_final: 0.7209 (pp30) REVERT: G 27 ARG cc_start: 0.8778 (ptp90) cc_final: 0.8510 (ptt-90) REVERT: G 106 LYS cc_start: 0.9174 (tptt) cc_final: 0.8904 (tptt) REVERT: G 108 VAL cc_start: 0.9023 (t) cc_final: 0.8540 (t) REVERT: G 112 MET cc_start: 0.8986 (mmp) cc_final: 0.8752 (mmt) outliers start: 0 outliers final: 0 residues processed: 1125 average time/residue: 0.2259 time to fit residues: 374.2267 Evaluate side-chains 1041 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1041 time to evaluate : 0.864 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 233 optimal weight: 8.9990 chunk 119 optimal weight: 0.0270 chunk 92 optimal weight: 0.9980 chunk 115 optimal weight: 5.9990 chunk 246 optimal weight: 0.9980 chunk 268 optimal weight: 0.9990 chunk 217 optimal weight: 0.0770 chunk 53 optimal weight: 2.9990 chunk 139 optimal weight: 0.2980 chunk 282 optimal weight: 5.9990 chunk 283 optimal weight: 1.9990 overall best weight: 0.4796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 526 HIS ** C 554 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 752 ASN C 832 HIS C1257 GLN C1268 GLN ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 33 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.112886 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.087564 restraints weight = 70986.146| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3362 r_free = 0.3362 target = 0.091518 restraints weight = 40485.253| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.094305 restraints weight = 26483.471| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.096279 restraints weight = 18925.730| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.3459 r_free = 0.3459 target = 0.097723 restraints weight = 14466.578| |-----------------------------------------------------------------------------| r_work (final): 0.3456 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7452 moved from start: 0.5478 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 28014 Z= 0.130 Angle : 0.691 13.425 38147 Z= 0.356 Chirality : 0.045 0.200 4351 Planarity : 0.005 0.073 4731 Dihedral : 15.294 132.243 4488 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 14.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.84 % Favored : 95.16 % Rotamer: Outliers : 0.00 % Allowed : 1.17 % Favored : 98.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -0.83 (0.15), residues: 3285 helix: 0.39 (0.15), residues: 1133 sheet: -0.45 (0.27), residues: 410 loop : -1.21 (0.15), residues: 1742 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG C 74 TYR 0.030 0.002 TYR D1186 PHE 0.038 0.001 PHE D 629 TRP 0.044 0.003 TRP C 183 HIS 0.006 0.001 HIS G 33 Details of bonding type rmsd covalent geometry : bond 0.00282 (28008) covalent geometry : angle 0.69029 (38141) hydrogen bonds : bond 0.03995 ( 1123) hydrogen bonds : angle 5.03381 ( 3062) metal coordination : bond 0.00325 ( 6) metal coordination : angle 3.04056 ( 6) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1114 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1114 time to evaluate : 0.898 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 HIS cc_start: 0.8312 (p-80) cc_final: 0.7616 (p90) REVERT: A 46 ILE cc_start: 0.8982 (mm) cc_final: 0.8646 (mt) REVERT: A 67 GLU cc_start: 0.7392 (mp0) cc_final: 0.7167 (mp0) REVERT: A 79 LEU cc_start: 0.8902 (mp) cc_final: 0.8394 (mp) REVERT: A 80 GLU cc_start: 0.8924 (mp0) cc_final: 0.8478 (mp0) REVERT: A 90 VAL cc_start: 0.7902 (t) cc_final: 0.7381 (p) REVERT: A 91 ARG cc_start: 0.7992 (ptt90) cc_final: 0.7489 (ptt90) REVERT: A 123 ILE cc_start: 0.8326 (mm) cc_final: 0.8083 (mm) REVERT: A 140 ILE cc_start: 0.8770 (tp) cc_final: 0.8524 (mm) REVERT: A 145 LYS cc_start: 0.7863 (tmtt) cc_final: 0.7254 (tmtt) REVERT: A 150 ARG cc_start: 0.7878 (ptp-170) cc_final: 0.7672 (ptp-170) REVERT: A 172 LEU cc_start: 0.7999 (tp) cc_final: 0.7539 (tp) REVERT: A 188 GLU cc_start: 0.8708 (pp20) cc_final: 0.8231 (pp20) REVERT: A 200 LYS cc_start: 0.8153 (tmtt) cc_final: 0.7685 (tmtt) REVERT: B 43 LEU cc_start: 0.9216 (mm) cc_final: 0.9012 (mm) REVERT: B 47 LEU cc_start: 0.8954 (mm) cc_final: 0.8550 (mm) REVERT: B 51 MET cc_start: 0.7527 (mmp) cc_final: 0.7130 (mmm) REVERT: B 56 VAL cc_start: 0.8258 (t) cc_final: 0.7982 (p) REVERT: B 80 GLU cc_start: 0.8828 (mp0) cc_final: 0.8515 (mp0) REVERT: B 83 LEU cc_start: 0.8846 (tp) cc_final: 0.8632 (tp) REVERT: B 84 ASN cc_start: 0.8522 (t0) cc_final: 0.8298 (t0) REVERT: B 128 HIS cc_start: 0.7680 (t70) cc_final: 0.6882 (t70) REVERT: B 143 ARG cc_start: 0.8038 (mpp-170) cc_final: 0.7836 (mpp-170) REVERT: B 147 GLN cc_start: 0.6943 (tm-30) cc_final: 0.6605 (tm-30) REVERT: B 152 TYR cc_start: 0.8178 (t80) cc_final: 0.7822 (t80) REVERT: B 200 LYS cc_start: 0.8265 (tmtt) cc_final: 0.7753 (tmtt) REVERT: B 201 LEU cc_start: 0.8179 (tt) cc_final: 0.7914 (tt) REVERT: B 217 ILE cc_start: 0.8586 (mm) cc_final: 0.7916 (mt) REVERT: B 226 GLU cc_start: 0.8683 (mm-30) cc_final: 0.8163 (mm-30) REVERT: B 231 PHE cc_start: 0.8345 (m-80) cc_final: 0.7768 (m-80) REVERT: C 7 GLU cc_start: 0.8413 (mt-10) cc_final: 0.8090 (mt-10) REVERT: C 9 LYS cc_start: 0.8290 (mmtt) cc_final: 0.8044 (mmtt) REVERT: C 13 LYS cc_start: 0.8531 (tmtt) cc_final: 0.8151 (tptt) REVERT: C 31 GLN cc_start: 0.8724 (pm20) cc_final: 0.8405 (pm20) REVERT: C 32 LEU cc_start: 0.8926 (mm) cc_final: 0.8565 (mm) REVERT: C 37 LYS cc_start: 0.8008 (mtpp) cc_final: 0.7493 (mmtm) REVERT: C 40 GLU cc_start: 0.6805 (tp30) cc_final: 0.6526 (tp30) REVERT: C 53 PHE cc_start: 0.8696 (m-10) cc_final: 0.8388 (m-10) REVERT: C 99 LYS cc_start: 0.8479 (pttm) cc_final: 0.8065 (tptp) REVERT: C 100 LEU cc_start: 0.8131 (mt) cc_final: 0.7724 (pt) REVERT: C 143 ARG cc_start: 0.7001 (mtm180) cc_final: 0.6562 (mtm180) REVERT: C 156 PHE cc_start: 0.7991 (m-80) cc_final: 0.7261 (m-80) REVERT: C 186 PHE cc_start: 0.7185 (m-10) cc_final: 0.6817 (m-10) REVERT: C 191 LYS cc_start: 0.9034 (tptp) cc_final: 0.8262 (tptp) REVERT: C 197 ARG cc_start: 0.6158 (ttm110) cc_final: 0.5546 (ttm110) REVERT: C 201 ARG cc_start: 0.7629 (mmm-85) cc_final: 0.6878 (mtp85) REVERT: C 213 LEU cc_start: 0.9078 (mm) cc_final: 0.8456 (tp) REVERT: C 227 LYS cc_start: 0.8447 (ttpp) cc_final: 0.8149 (mmtm) REVERT: C 230 PHE cc_start: 0.7837 (m-10) cc_final: 0.7488 (m-10) REVERT: C 241 LEU cc_start: 0.8603 (tp) cc_final: 0.8198 (tp) REVERT: C 291 TYR cc_start: 0.8429 (t80) cc_final: 0.8065 (t80) REVERT: C 295 LYS cc_start: 0.8303 (mmtm) cc_final: 0.7920 (mmtm) REVERT: C 302 ILE cc_start: 0.8198 (pt) cc_final: 0.7983 (tt) REVERT: C 360 LEU cc_start: 0.8937 (mt) cc_final: 0.8702 (mt) REVERT: C 363 LEU cc_start: 0.8414 (mt) cc_final: 0.7976 (pp) REVERT: C 370 MET cc_start: 0.8275 (ppp) cc_final: 0.7988 (ppp) REVERT: C 385 PHE cc_start: 0.8827 (t80) cc_final: 0.8128 (t80) REVERT: C 386 GLU cc_start: 0.8469 (mm-30) cc_final: 0.8118 (mm-30) REVERT: C 404 LYS cc_start: 0.9042 (mmmt) cc_final: 0.8669 (mmmt) REVERT: C 407 ARG cc_start: 0.8323 (tpp80) cc_final: 0.7360 (tpp80) REVERT: C 425 ILE cc_start: 0.8930 (mm) cc_final: 0.8712 (mm) REVERT: C 429 MET cc_start: 0.8841 (mmp) cc_final: 0.8331 (mmm) REVERT: C 452 ARG cc_start: 0.7688 (ttt-90) cc_final: 0.7120 (ttt90) REVERT: C 458 GLU cc_start: 0.8475 (mt-10) cc_final: 0.7975 (mt-10) REVERT: C 462 ASN cc_start: 0.8972 (m110) cc_final: 0.8504 (m-40) REVERT: C 465 ARG cc_start: 0.8651 (tmm160) cc_final: 0.8239 (ttp80) REVERT: C 469 VAL cc_start: 0.8609 (m) cc_final: 0.8114 (p) REVERT: C 470 ARG cc_start: 0.8945 (mtt180) cc_final: 0.8378 (mmp80) REVERT: C 473 ARG cc_start: 0.8687 (ttt-90) cc_final: 0.8453 (ttp80) REVERT: C 477 GLU cc_start: 0.8449 (tm-30) cc_final: 0.8209 (tm-30) REVERT: C 488 MET cc_start: 0.8040 (ptm) cc_final: 0.7463 (tpt) REVERT: C 498 ILE cc_start: 0.9223 (pt) cc_final: 0.8803 (tp) REVERT: C 510 GLN cc_start: 0.8303 (tp-100) cc_final: 0.7923 (tp40) REVERT: C 519 ASN cc_start: 0.7313 (m110) cc_final: 0.6747 (m110) REVERT: C 533 LEU cc_start: 0.7863 (mt) cc_final: 0.7613 (mm) REVERT: C 551 HIS cc_start: 0.7922 (t-90) cc_final: 0.7413 (t70) REVERT: C 554 HIS cc_start: 0.8164 (m-70) cc_final: 0.7843 (m-70) REVERT: C 557 ARG cc_start: 0.6873 (mtt90) cc_final: 0.6068 (mmt90) REVERT: C 575 LEU cc_start: 0.7616 (pt) cc_final: 0.6505 (tt) REVERT: C 578 TYR cc_start: 0.8198 (m-10) cc_final: 0.7533 (m-10) REVERT: C 584 TYR cc_start: 0.8550 (m-80) cc_final: 0.8230 (m-80) REVERT: C 588 GLU cc_start: 0.6396 (pp20) cc_final: 0.4852 (pp20) REVERT: C 589 THR cc_start: 0.8206 (t) cc_final: 0.7604 (m) REVERT: C 591 TYR cc_start: 0.8033 (m-80) cc_final: 0.7480 (m-10) REVERT: C 593 LYS cc_start: 0.8670 (tptt) cc_final: 0.8269 (tppt) REVERT: C 600 THR cc_start: 0.8545 (m) cc_final: 0.8318 (t) REVERT: C 604 HIS cc_start: 0.7821 (m-70) cc_final: 0.7161 (m-70) REVERT: C 606 LEU cc_start: 0.8113 (mm) cc_final: 0.7147 (mm) REVERT: C 658 GLN cc_start: 0.8719 (mt0) cc_final: 0.7695 (mp10) REVERT: C 678 ARG cc_start: 0.8301 (mmp80) cc_final: 0.7955 (mmp80) REVERT: C 681 MET cc_start: 0.7586 (ptp) cc_final: 0.6833 (ptp) REVERT: C 685 MET cc_start: 0.8177 (mmp) cc_final: 0.7631 (mmp) REVERT: C 705 GLU cc_start: 0.7835 (mp0) cc_final: 0.7328 (pm20) REVERT: C 717 VAL cc_start: 0.8433 (t) cc_final: 0.8103 (p) REVERT: C 728 ASP cc_start: 0.7880 (t0) cc_final: 0.7560 (t70) REVERT: C 738 GLU cc_start: 0.8463 (tm-30) cc_final: 0.8105 (tm-30) REVERT: C 753 LEU cc_start: 0.8441 (mp) cc_final: 0.8047 (tt) REVERT: C 758 ARG cc_start: 0.7693 (tpt170) cc_final: 0.7431 (tpt170) REVERT: C 779 ARG cc_start: 0.8389 (tpt170) cc_final: 0.8097 (tpt90) REVERT: C 805 MET cc_start: 0.6711 (pmm) cc_final: 0.6392 (pmm) REVERT: C 807 TRP cc_start: 0.8542 (t-100) cc_final: 0.8035 (t-100) REVERT: C 832 HIS cc_start: 0.8478 (m-70) cc_final: 0.8241 (m170) REVERT: C 834 GLN cc_start: 0.6578 (mm110) cc_final: 0.6207 (mp10) REVERT: C 851 THR cc_start: 0.6878 (p) cc_final: 0.6640 (t) REVERT: C 873 ILE cc_start: 0.8028 (mt) cc_final: 0.7506 (tp) REVERT: C 914 LYS cc_start: 0.8870 (pptt) cc_final: 0.8632 (tmmt) REVERT: C 924 VAL cc_start: 0.5909 (m) cc_final: 0.5244 (t) REVERT: C 931 VAL cc_start: 0.8427 (t) cc_final: 0.8053 (m) REVERT: C 934 PHE cc_start: 0.8143 (m-80) cc_final: 0.7866 (m-80) REVERT: C 937 ASP cc_start: 0.8111 (p0) cc_final: 0.7595 (m-30) REVERT: C 947 GLU cc_start: 0.8707 (mp0) cc_final: 0.8113 (pm20) REVERT: C 948 ILE cc_start: 0.8865 (mt) cc_final: 0.8644 (tt) REVERT: C 951 MET cc_start: 0.8793 (mmt) cc_final: 0.8478 (mmm) REVERT: C 955 GLN cc_start: 0.9142 (mt0) cc_final: 0.8079 (mm-40) REVERT: C 957 LYS cc_start: 0.9187 (ptpt) cc_final: 0.8802 (ptpt) REVERT: C 958 LYS cc_start: 0.9206 (tttm) cc_final: 0.8959 (pttm) REVERT: C 959 ASP cc_start: 0.8822 (m-30) cc_final: 0.8590 (m-30) REVERT: C 960 LEU cc_start: 0.8822 (mp) cc_final: 0.8137 (pp) REVERT: C 964 LEU cc_start: 0.9127 (tp) cc_final: 0.8925 (tp) REVERT: C 974 ARG cc_start: 0.8461 (ptp90) cc_final: 0.8116 (ptm-80) REVERT: C 994 ARG cc_start: 0.7991 (ptp-170) cc_final: 0.7479 (ttp80) REVERT: C 1019 ASP cc_start: 0.8651 (m-30) cc_final: 0.8393 (m-30) REVERT: C 1022 LYS cc_start: 0.9050 (mtpp) cc_final: 0.8329 (mtmm) REVERT: C 1023 HIS cc_start: 0.9010 (m90) cc_final: 0.8440 (m90) REVERT: C 1025 PHE cc_start: 0.8249 (t80) cc_final: 0.7926 (t80) REVERT: C 1026 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8149 (mm-30) REVERT: C 1027 LYS cc_start: 0.9064 (mmtm) cc_final: 0.8413 (mttt) REVERT: C 1029 LEU cc_start: 0.8844 (tt) cc_final: 0.8600 (tt) REVERT: C 1030 GLU cc_start: 0.8882 (mt-10) cc_final: 0.7949 (mt-10) REVERT: C 1033 ARG cc_start: 0.8960 (ptt90) cc_final: 0.8480 (ptt90) REVERT: C 1051 LYS cc_start: 0.7734 (mmpt) cc_final: 0.7313 (mmmt) REVERT: C 1057 LYS cc_start: 0.8724 (ttmt) cc_final: 0.8364 (mtpp) REVERT: C 1058 ARG cc_start: 0.7813 (mmt180) cc_final: 0.7288 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8171 (ttm110) cc_final: 0.7956 (ttp-110) REVERT: C 1061 GLN cc_start: 0.7891 (pt0) cc_final: 0.7202 (pt0) REVERT: C 1064 ASP cc_start: 0.5787 (m-30) cc_final: 0.5024 (m-30) REVERT: C 1066 MET cc_start: 0.6754 (mmm) cc_final: 0.6427 (mmm) REVERT: C 1087 TYR cc_start: 0.6332 (p90) cc_final: 0.5437 (p90) REVERT: C 1098 LEU cc_start: 0.8134 (mm) cc_final: 0.7891 (mm) REVERT: C 1111 GLN cc_start: 0.7775 (mp10) cc_final: 0.7533 (mp10) REVERT: C 1113 LEU cc_start: 0.9006 (mt) cc_final: 0.8748 (mt) REVERT: C 1119 MET cc_start: 0.8208 (mmm) cc_final: 0.7783 (mmp) REVERT: C 1140 LYS cc_start: 0.8890 (ptpt) cc_final: 0.8614 (pttt) REVERT: C 1142 ARG cc_start: 0.8694 (ttt180) cc_final: 0.8344 (ttt180) REVERT: C 1166 ASP cc_start: 0.8956 (m-30) cc_final: 0.8688 (p0) REVERT: C 1167 GLU cc_start: 0.8758 (mp0) cc_final: 0.8314 (mp0) REVERT: C 1171 ARG cc_start: 0.8717 (ptp-110) cc_final: 0.8402 (ptp-110) REVERT: C 1177 ARG cc_start: 0.8497 (ptp-110) cc_final: 0.8212 (mtp-110) REVERT: C 1196 LYS cc_start: 0.8735 (mmtp) cc_final: 0.8373 (mttt) REVERT: C 1198 LEU cc_start: 0.8814 (mm) cc_final: 0.8582 (mm) REVERT: C 1211 ARG cc_start: 0.7750 (ptt90) cc_final: 0.7322 (ptt90) REVERT: C 1213 TYR cc_start: 0.6774 (m-80) cc_final: 0.6384 (m-80) REVERT: C 1219 GLU cc_start: 0.7564 (mm-30) cc_final: 0.7289 (mm-30) REVERT: C 1227 VAL cc_start: 0.8422 (m) cc_final: 0.8161 (p) REVERT: C 1234 LYS cc_start: 0.8023 (tttp) cc_final: 0.7596 (ttpt) REVERT: C 1254 VAL cc_start: 0.8826 (p) cc_final: 0.8589 (m) REVERT: C 1268 GLN cc_start: 0.5478 (mp-120) cc_final: 0.5125 (mp-120) REVERT: C 1269 ARG cc_start: 0.6782 (tmm-80) cc_final: 0.6421 (tmm-80) REVERT: C 1270 PHE cc_start: 0.7042 (m-10) cc_final: 0.6583 (m-80) REVERT: C 1276 TRP cc_start: 0.8219 (m-10) cc_final: 0.7921 (m-10) REVERT: C 1279 GLU cc_start: 0.8622 (pt0) cc_final: 0.8099 (pp20) REVERT: C 1288 GLN cc_start: 0.8793 (tt0) cc_final: 0.7993 (mt0) REVERT: C 1301 ARG cc_start: 0.8370 (ptt-90) cc_final: 0.7576 (ptt180) REVERT: C 1303 LYS cc_start: 0.8986 (tmtt) cc_final: 0.8357 (tmtt) REVERT: C 1304 MET cc_start: 0.8221 (ppp) cc_final: 0.7570 (ppp) REVERT: C 1306 LYS cc_start: 0.8845 (mmtt) cc_final: 0.8543 (mmmt) REVERT: C 1310 ASP cc_start: 0.8348 (m-30) cc_final: 0.8046 (t70) REVERT: C 1324 ASN cc_start: 0.8911 (m110) cc_final: 0.8514 (m110) REVERT: C 1329 GLU cc_start: 0.8863 (mt-10) cc_final: 0.8409 (mt-10) REVERT: C 1338 GLU cc_start: 0.7208 (pt0) cc_final: 0.6838 (pm20) REVERT: D 18 ASP cc_start: 0.7677 (m-30) cc_final: 0.7014 (m-30) REVERT: D 21 LYS cc_start: 0.8477 (tttm) cc_final: 0.7515 (tptm) REVERT: D 40 LYS cc_start: 0.8029 (mmtm) cc_final: 0.7604 (mmtm) REVERT: D 50 LYS cc_start: 0.8846 (ttpt) cc_final: 0.8427 (tptt) REVERT: D 57 PHE cc_start: 0.8124 (m-80) cc_final: 0.7797 (m-80) REVERT: D 60 ARG cc_start: 0.8425 (ptp-170) cc_final: 0.8056 (ptp90) REVERT: D 79 LYS cc_start: 0.9129 (ptmm) cc_final: 0.8833 (pttm) REVERT: D 95 THR cc_start: 0.7432 (t) cc_final: 0.7124 (m) REVERT: D 99 ARG cc_start: 0.8680 (tpp-160) cc_final: 0.8237 (tpp80) REVERT: D 123 ARG cc_start: 0.8653 (mmt90) cc_final: 0.8353 (mmt90) REVERT: D 137 ARG cc_start: 0.8720 (mtm-85) cc_final: 0.8237 (ttm110) REVERT: D 151 MET cc_start: 0.6692 (mmp) cc_final: 0.6310 (mmp) REVERT: D 159 ILE cc_start: 0.8704 (pt) cc_final: 0.8309 (tp) REVERT: D 179 LYS cc_start: 0.6240 (mtpt) cc_final: 0.5735 (ttpp) REVERT: D 183 GLU cc_start: 0.8918 (mp0) cc_final: 0.8371 (mp0) REVERT: D 186 GLN cc_start: 0.8907 (pt0) cc_final: 0.8553 (pt0) REVERT: D 189 LEU cc_start: 0.9014 (tp) cc_final: 0.8577 (pp) REVERT: D 202 ARG cc_start: 0.8647 (ptp90) cc_final: 0.8268 (ptt-90) REVERT: D 203 GLU cc_start: 0.8382 (tm-30) cc_final: 0.7996 (tm-30) REVERT: D 204 GLU cc_start: 0.8572 (mp0) cc_final: 0.7847 (pm20) REVERT: D 214 ARG cc_start: 0.8441 (mmt180) cc_final: 0.8009 (mtm180) REVERT: D 215 LYS cc_start: 0.8369 (mmtm) cc_final: 0.8147 (mmtt) REVERT: D 216 LYS cc_start: 0.9230 (mtpp) cc_final: 0.8856 (mmmt) REVERT: D 222 LYS cc_start: 0.9100 (ptmm) cc_final: 0.8646 (pttt) REVERT: D 238 ILE cc_start: 0.8066 (mm) cc_final: 0.7598 (tp) REVERT: D 255 LEU cc_start: 0.8085 (pp) cc_final: 0.7510 (mp) REVERT: D 266 ASN cc_start: 0.8395 (m110) cc_final: 0.7864 (m110) REVERT: D 270 ARG cc_start: 0.8321 (mtp-110) cc_final: 0.7515 (mmp80) REVERT: D 273 ILE cc_start: 0.8675 (tt) cc_final: 0.8452 (tt) REVERT: D 278 ARG cc_start: 0.8371 (mtp180) cc_final: 0.8140 (mmm160) REVERT: D 293 ARG cc_start: 0.8514 (mtm-85) cc_final: 0.7882 (mtm180) REVERT: D 294 ASN cc_start: 0.8768 (m110) cc_final: 0.7954 (t0) REVERT: D 295 GLU cc_start: 0.8764 (mm-30) cc_final: 0.8278 (mm-30) REVERT: D 298 MET cc_start: 0.8460 (mmp) cc_final: 0.7757 (mmp) REVERT: D 304 ASP cc_start: 0.8194 (m-30) cc_final: 0.7649 (m-30) REVERT: D 334 LYS cc_start: 0.7977 (mtpp) cc_final: 0.7483 (tptt) REVERT: D 339 ARG cc_start: 0.7900 (mtp180) cc_final: 0.7615 (mtm110) REVERT: D 342 LEU cc_start: 0.8404 (tp) cc_final: 0.8134 (mt) REVERT: D 345 LYS cc_start: 0.7464 (pttm) cc_final: 0.6952 (ptpt) REVERT: D 361 LEU cc_start: 0.8500 (mt) cc_final: 0.7717 (pt) REVERT: D 371 LYS cc_start: 0.8405 (mttt) cc_final: 0.8003 (mtmm) REVERT: D 375 GLU cc_start: 0.8306 (tp30) cc_final: 0.6991 (tm-30) REVERT: D 378 LYS cc_start: 0.8817 (tttm) cc_final: 0.8478 (mttm) REVERT: D 388 ARG cc_start: 0.8197 (mmm160) cc_final: 0.7984 (mmp80) REVERT: D 395 LYS cc_start: 0.9155 (mmtt) cc_final: 0.8757 (mmmt) REVERT: D 398 LYS cc_start: 0.8950 (ttmt) cc_final: 0.8519 (pttp) REVERT: D 400 MET cc_start: 0.9077 (mtm) cc_final: 0.8305 (mtt) REVERT: D 402 GLU cc_start: 0.8507 (mm-30) cc_final: 0.8162 (mm-30) REVERT: D 414 GLU cc_start: 0.8548 (mp0) cc_final: 0.8174 (mp0) REVERT: D 435 GLN cc_start: 0.6912 (mp-120) cc_final: 0.6699 (mp10) REVERT: D 438 GLU cc_start: 0.8087 (mt-10) cc_final: 0.7138 (mm-30) REVERT: D 457 TYR cc_start: 0.7754 (m-10) cc_final: 0.7441 (m-80) REVERT: D 465 GLN cc_start: 0.7794 (mp10) cc_final: 0.7583 (mp10) REVERT: D 475 GLU cc_start: 0.7262 (tm-30) cc_final: 0.6647 (tm-30) REVERT: D 477 GLN cc_start: 0.8661 (mt0) cc_final: 0.7870 (mm-40) REVERT: D 479 GLU cc_start: 0.7926 (pt0) cc_final: 0.7555 (pt0) REVERT: D 485 MET cc_start: 0.7563 (tpt) cc_final: 0.7273 (mmm) REVERT: D 491 LEU cc_start: 0.7687 (mt) cc_final: 0.6163 (tt) REVERT: D 497 GLU cc_start: 0.8200 (mp0) cc_final: 0.7921 (mp0) REVERT: D 510 LEU cc_start: 0.8817 (mm) cc_final: 0.8536 (mm) REVERT: D 532 GLU cc_start: 0.8365 (mm-30) cc_final: 0.7692 (mm-30) REVERT: D 570 LYS cc_start: 0.8521 (mptt) cc_final: 0.8228 (mptt) REVERT: D 580 TRP cc_start: 0.8113 (t-100) cc_final: 0.7837 (t-100) REVERT: D 585 LYS cc_start: 0.7622 (ptmt) cc_final: 0.6998 (ptmt) REVERT: D 589 TYR cc_start: 0.8358 (t80) cc_final: 0.7357 (t80) REVERT: D 601 ILE cc_start: 0.9058 (pt) cc_final: 0.8708 (tp) REVERT: D 604 MET cc_start: 0.8333 (tmm) cc_final: 0.7887 (tmm) REVERT: D 608 CYS cc_start: 0.8959 (m) cc_final: 0.8273 (m) REVERT: D 614 LEU cc_start: 0.8435 (mt) cc_final: 0.7862 (tp) REVERT: D 625 MET cc_start: 0.8162 (mtt) cc_final: 0.7529 (ttm) REVERT: D 626 TYR cc_start: 0.7860 (m-10) cc_final: 0.7607 (m-80) REVERT: D 629 PHE cc_start: 0.8280 (m-80) cc_final: 0.7091 (m-80) REVERT: D 644 MET cc_start: 0.7253 (mpp) cc_final: 0.6760 (mpp) REVERT: D 648 GLU cc_start: 0.8343 (pm20) cc_final: 0.8040 (pm20) REVERT: D 658 GLU cc_start: 0.8426 (tt0) cc_final: 0.8102 (tt0) REVERT: D 660 GLU cc_start: 0.8861 (tp30) cc_final: 0.8450 (tp30) REVERT: D 663 GLU cc_start: 0.8698 (tp30) cc_final: 0.8285 (mt-10) REVERT: D 665 GLN cc_start: 0.8013 (tp-100) cc_final: 0.7724 (tm-30) REVERT: D 666 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8120 (mt-10) REVERT: D 668 PHE cc_start: 0.8038 (t80) cc_final: 0.7647 (t80) REVERT: D 677 GLU cc_start: 0.8955 (mp0) cc_final: 0.8677 (mp0) REVERT: D 684 ASP cc_start: 0.8900 (m-30) cc_final: 0.8629 (m-30) REVERT: D 686 TRP cc_start: 0.8633 (m100) cc_final: 0.8391 (m100) REVERT: D 692 ARG cc_start: 0.8956 (ttp-170) cc_final: 0.8534 (mtm110) REVERT: D 695 LYS cc_start: 0.8699 (mmtt) cc_final: 0.8022 (pttt) REVERT: D 699 ASP cc_start: 0.7600 (m-30) cc_final: 0.6986 (m-30) REVERT: D 700 ASN cc_start: 0.9010 (t0) cc_final: 0.8796 (t0) REVERT: D 702 GLN cc_start: 0.7794 (pp30) cc_final: 0.7481 (pp30) REVERT: D 717 VAL cc_start: 0.8515 (m) cc_final: 0.8290 (p) REVERT: D 723 TYR cc_start: 0.8476 (t80) cc_final: 0.8268 (t80) REVERT: D 725 MET cc_start: 0.8418 (mtm) cc_final: 0.8179 (mtm) REVERT: D 731 ARG cc_start: 0.7324 (mmm160) cc_final: 0.6901 (mmm160) REVERT: D 738 ARG cc_start: 0.8492 (ttm110) cc_final: 0.8189 (ttm110) REVERT: D 739 GLN cc_start: 0.8871 (mt0) cc_final: 0.8604 (mt0) REVERT: D 743 MET cc_start: 0.6915 (ppp) cc_final: 0.6631 (ppp) REVERT: D 771 GLN cc_start: 0.8415 (mt0) cc_final: 0.7951 (mt0) REVERT: D 772 TYR cc_start: 0.7947 (t80) cc_final: 0.7319 (t80) REVERT: D 781 LYS cc_start: 0.9079 (ttmm) cc_final: 0.8811 (ttmm) REVERT: D 789 LYS cc_start: 0.8562 (ptmm) cc_final: 0.7595 (ttpp) REVERT: D 790 THR cc_start: 0.8379 (p) cc_final: 0.8166 (p) REVERT: D 798 ARG cc_start: 0.8473 (ttt-90) cc_final: 0.8150 (tpt-90) REVERT: D 800 LEU cc_start: 0.8731 (mp) cc_final: 0.8516 (mt) REVERT: D 805 GLN cc_start: 0.7627 (pp30) cc_final: 0.6779 (pp30) REVERT: D 822 MET cc_start: 0.7484 (ttp) cc_final: 0.7028 (ttt) REVERT: D 823 THR cc_start: 0.8403 (t) cc_final: 0.7548 (p) REVERT: D 833 GLU cc_start: 0.7351 (tp30) cc_final: 0.6998 (tp30) REVERT: D 836 ARG cc_start: 0.8650 (mpp-170) cc_final: 0.8278 (ttp80) REVERT: D 838 ARG cc_start: 0.8103 (mtp85) cc_final: 0.7347 (mtp85) REVERT: D 842 ARG cc_start: 0.8170 (mtt180) cc_final: 0.7508 (mtt180) REVERT: D 869 CYS cc_start: 0.8394 (t) cc_final: 0.7521 (t) REVERT: D 872 LEU cc_start: 0.8920 (tt) cc_final: 0.8575 (mt) REVERT: D 897 HIS cc_start: 0.7511 (m90) cc_final: 0.7038 (m90) REVERT: D 921 GLN cc_start: 0.8289 (mt0) cc_final: 0.7755 (tt0) REVERT: D 922 SER cc_start: 0.8648 (m) cc_final: 0.8395 (p) REVERT: D 925 GLU cc_start: 0.8133 (tt0) cc_final: 0.7446 (tp30) REVERT: D 929 GLN cc_start: 0.8167 (mp10) cc_final: 0.7784 (mp10) REVERT: D 932 MET cc_start: 0.6522 (ppp) cc_final: 0.6192 (ppp) REVERT: D 950 ILE cc_start: 0.8262 (mt) cc_final: 0.8022 (mm) REVERT: D 979 ASN cc_start: 0.8714 (m-40) cc_final: 0.8394 (p0) REVERT: D 990 ARG cc_start: 0.8042 (ptp-170) cc_final: 0.7385 (ttp-110) REVERT: D 992 LYS cc_start: 0.8408 (mmmt) cc_final: 0.8015 (mmmt) REVERT: D 1100 PHE cc_start: 0.7113 (m-10) cc_final: 0.6891 (m-10) REVERT: D 1148 ARG cc_start: 0.6417 (ttm-80) cc_final: 0.5553 (tpp80) REVERT: D 1172 LYS cc_start: 0.7559 (mmtt) cc_final: 0.7349 (mptt) REVERT: D 1196 LEU cc_start: 0.8907 (tp) cc_final: 0.8521 (pp) REVERT: D 1221 LEU cc_start: 0.8561 (tp) cc_final: 0.8249 (tp) REVERT: D 1231 ARG cc_start: 0.8428 (ppt170) cc_final: 0.7465 (ttp80) REVERT: D 1235 ASN cc_start: 0.8203 (m110) cc_final: 0.7520 (m-40) REVERT: D 1238 GLN cc_start: 0.8266 (tp40) cc_final: 0.7696 (tp40) REVERT: D 1242 ARG cc_start: 0.7315 (ptp90) cc_final: 0.6853 (ttp80) REVERT: D 1247 LYS cc_start: 0.8218 (tmtt) cc_final: 0.7801 (tptt) REVERT: D 1249 ASN cc_start: 0.8601 (t0) cc_final: 0.8117 (t0) REVERT: D 1252 HIS cc_start: 0.8266 (m-70) cc_final: 0.8027 (m90) REVERT: D 1259 GLN cc_start: 0.8582 (tp40) cc_final: 0.8382 (tp40) REVERT: D 1266 ILE cc_start: 0.8014 (mm) cc_final: 0.7754 (mt) REVERT: D 1268 ASN cc_start: 0.7989 (m110) cc_final: 0.7634 (p0) REVERT: D 1274 PHE cc_start: 0.8264 (m-80) cc_final: 0.7475 (m-80) REVERT: D 1281 GLU cc_start: 0.8324 (tm-30) cc_final: 0.7810 (tm-30) REVERT: D 1283 SER cc_start: 0.8814 (t) cc_final: 0.8098 (p) REVERT: D 1284 ARG cc_start: 0.9015 (ttp80) cc_final: 0.8519 (ttp80) REVERT: D 1285 VAL cc_start: 0.9043 (m) cc_final: 0.8758 (m) REVERT: D 1298 VAL cc_start: 0.7887 (m) cc_final: 0.7428 (p) REVERT: D 1309 ILE cc_start: 0.8087 (pt) cc_final: 0.7778 (mt) REVERT: D 1310 THR cc_start: 0.8513 (p) cc_final: 0.8242 (p) REVERT: D 1311 LYS cc_start: 0.8748 (mmmt) cc_final: 0.8546 (mmmt) REVERT: D 1314 LEU cc_start: 0.8685 (mt) cc_final: 0.8417 (mt) REVERT: D 1337 VAL cc_start: 0.8903 (m) cc_final: 0.8673 (m) REVERT: E 15 ASN cc_start: 0.8124 (t0) cc_final: 0.7620 (t0) REVERT: E 19 LEU cc_start: 0.8483 (mm) cc_final: 0.8089 (mm) REVERT: E 26 ARG cc_start: 0.8560 (tpt90) cc_final: 0.8276 (tpt90) REVERT: E 30 MET cc_start: 0.8396 (tmm) cc_final: 0.7289 (tpt) REVERT: E 42 GLU cc_start: 0.8506 (pm20) cc_final: 0.8244 (pm20) REVERT: E 49 ILE cc_start: 0.8817 (mt) cc_final: 0.7971 (mt) REVERT: E 52 ARG cc_start: 0.8768 (mtp180) cc_final: 0.8428 (ptt180) REVERT: E 72 GLN cc_start: 0.8538 (tm-30) cc_final: 0.8188 (tm-30) REVERT: G 13 GLN cc_start: 0.7813 (pp30) cc_final: 0.7587 (pp30) REVERT: G 27 ARG cc_start: 0.8754 (ptp90) cc_final: 0.8487 (ptt-90) REVERT: G 106 LYS cc_start: 0.9192 (tptt) cc_final: 0.8911 (tptt) REVERT: G 108 VAL cc_start: 0.9029 (t) cc_final: 0.8612 (t) REVERT: G 111 ILE cc_start: 0.8951 (tp) cc_final: 0.8749 (tp) REVERT: G 112 MET cc_start: 0.8990 (mmp) cc_final: 0.8782 (mmt) outliers start: 0 outliers final: 0 residues processed: 1114 average time/residue: 0.2102 time to fit residues: 345.0862 Evaluate side-chains 1036 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1036 time to evaluate : 0.939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 217 optimal weight: 0.3980 chunk 79 optimal weight: 7.9990 chunk 88 optimal weight: 6.9990 chunk 57 optimal weight: 5.9990 chunk 234 optimal weight: 0.6980 chunk 127 optimal weight: 0.9990 chunk 202 optimal weight: 2.9990 chunk 29 optimal weight: 1.9990 chunk 136 optimal weight: 2.9990 chunk 0 optimal weight: 10.0000 chunk 240 optimal weight: 0.9990 overall best weight: 1.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 84 ASN B 37 HIS B 66 HIS ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 526 HIS ** C 554 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 568 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 752 ASN C1257 GLN C1312 ASN D 365 GLN ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 33 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3682 r_free = 0.3682 target = 0.112369 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3285 r_free = 0.3285 target = 0.086888 restraints weight = 71321.634| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3350 r_free = 0.3350 target = 0.090847 restraints weight = 40767.858| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3395 r_free = 0.3395 target = 0.093645 restraints weight = 26697.148| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.095639 restraints weight = 19089.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.097108 restraints weight = 14587.243| |-----------------------------------------------------------------------------| r_work (final): 0.3445 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7467 moved from start: 0.5694 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 28014 Z= 0.144 Angle : 0.709 14.289 38147 Z= 0.368 Chirality : 0.045 0.193 4351 Planarity : 0.005 0.060 4731 Dihedral : 15.229 132.169 4488 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 14.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 0.04 % Allowed : 0.57 % Favored : 99.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -0.84 (0.15), residues: 3285 helix: 0.30 (0.15), residues: 1135 sheet: -0.44 (0.27), residues: 421 loop : -1.17 (0.15), residues: 1729 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG D 281 TYR 0.024 0.002 TYR D1186 PHE 0.036 0.001 PHE D 629 TRP 0.041 0.002 TRP C 183 HIS 0.006 0.001 HIS G 33 Details of bonding type rmsd covalent geometry : bond 0.00309 (28008) covalent geometry : angle 0.70785 (38141) hydrogen bonds : bond 0.04114 ( 1123) hydrogen bonds : angle 5.08909 ( 3062) metal coordination : bond 0.00637 ( 6) metal coordination : angle 3.27632 ( 6) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1104 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1103 time to evaluate : 0.864 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 HIS cc_start: 0.8330 (p-80) cc_final: 0.7648 (p90) REVERT: A 46 ILE cc_start: 0.9001 (mm) cc_final: 0.8676 (mt) REVERT: A 58 GLU cc_start: 0.6299 (tp30) cc_final: 0.6096 (tp30) REVERT: A 79 LEU cc_start: 0.8901 (mp) cc_final: 0.8394 (mp) REVERT: A 80 GLU cc_start: 0.8926 (mp0) cc_final: 0.8475 (mp0) REVERT: A 91 ARG cc_start: 0.7956 (ptt90) cc_final: 0.7460 (ptt90) REVERT: A 96 ASP cc_start: 0.8327 (p0) cc_final: 0.7975 (p0) REVERT: A 140 ILE cc_start: 0.8794 (tp) cc_final: 0.8517 (mm) REVERT: A 145 LYS cc_start: 0.7550 (tmtt) cc_final: 0.7035 (tmtt) REVERT: A 150 ARG cc_start: 0.7894 (ptp-170) cc_final: 0.7644 (ptp-170) REVERT: A 172 LEU cc_start: 0.7958 (tp) cc_final: 0.7519 (tp) REVERT: A 188 GLU cc_start: 0.8704 (pp20) cc_final: 0.8219 (pp20) REVERT: A 224 LEU cc_start: 0.8930 (tt) cc_final: 0.8706 (tt) REVERT: B 23 HIS cc_start: 0.8080 (t70) cc_final: 0.7654 (t70) REVERT: B 25 LYS cc_start: 0.7455 (ptpp) cc_final: 0.7172 (ptpp) REVERT: B 47 LEU cc_start: 0.9039 (mm) cc_final: 0.8625 (mm) REVERT: B 51 MET cc_start: 0.7419 (mmp) cc_final: 0.7103 (mmm) REVERT: B 56 VAL cc_start: 0.8310 (t) cc_final: 0.8028 (p) REVERT: B 80 GLU cc_start: 0.8814 (mp0) cc_final: 0.8526 (mp0) REVERT: B 83 LEU cc_start: 0.8877 (tp) cc_final: 0.8653 (tp) REVERT: B 84 ASN cc_start: 0.8496 (t0) cc_final: 0.8276 (t0) REVERT: B 128 HIS cc_start: 0.7630 (t70) cc_final: 0.6864 (t70) REVERT: B 147 GLN cc_start: 0.7033 (tm-30) cc_final: 0.6681 (tm-30) REVERT: B 152 TYR cc_start: 0.8154 (t80) cc_final: 0.7794 (t80) REVERT: B 188 GLU cc_start: 0.7189 (pm20) cc_final: 0.6252 (mp0) REVERT: B 201 LEU cc_start: 0.8278 (tt) cc_final: 0.8068 (tt) REVERT: B 203 ILE cc_start: 0.8945 (mm) cc_final: 0.8660 (mm) REVERT: B 217 ILE cc_start: 0.8584 (mm) cc_final: 0.7397 (tp) REVERT: B 226 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8200 (mm-30) REVERT: B 228 LEU cc_start: 0.8316 (tp) cc_final: 0.7812 (tp) REVERT: B 231 PHE cc_start: 0.8362 (m-80) cc_final: 0.7682 (m-80) REVERT: C 7 GLU cc_start: 0.8446 (mt-10) cc_final: 0.8182 (mt-10) REVERT: C 13 LYS cc_start: 0.8501 (tmtt) cc_final: 0.8110 (tptp) REVERT: C 31 GLN cc_start: 0.8710 (pm20) cc_final: 0.8402 (pm20) REVERT: C 32 LEU cc_start: 0.8911 (mm) cc_final: 0.8537 (mm) REVERT: C 37 LYS cc_start: 0.8071 (mtpp) cc_final: 0.7489 (mmtm) REVERT: C 40 GLU cc_start: 0.6826 (tp30) cc_final: 0.6483 (tp30) REVERT: C 50 GLU cc_start: 0.8472 (mp0) cc_final: 0.7654 (tm-30) REVERT: C 53 PHE cc_start: 0.8766 (m-10) cc_final: 0.8515 (m-10) REVERT: C 84 GLU cc_start: 0.8569 (tp30) cc_final: 0.8098 (tm-30) REVERT: C 99 LYS cc_start: 0.8506 (pttm) cc_final: 0.8106 (tptp) REVERT: C 100 LEU cc_start: 0.8125 (mt) cc_final: 0.7703 (pt) REVERT: C 105 TYR cc_start: 0.8078 (m-80) cc_final: 0.7840 (m-10) REVERT: C 129 LEU cc_start: 0.7810 (mt) cc_final: 0.7520 (mt) REVERT: C 143 ARG cc_start: 0.7042 (mtm180) cc_final: 0.6712 (mtp85) REVERT: C 144 VAL cc_start: 0.7960 (m) cc_final: 0.7737 (m) REVERT: C 156 PHE cc_start: 0.7975 (m-80) cc_final: 0.7304 (m-80) REVERT: C 173 ASN cc_start: 0.7891 (p0) cc_final: 0.7405 (t0) REVERT: C 186 PHE cc_start: 0.7109 (m-10) cc_final: 0.6272 (m-10) REVERT: C 191 LYS cc_start: 0.9009 (tptp) cc_final: 0.8298 (tptp) REVERT: C 201 ARG cc_start: 0.7626 (mmm-85) cc_final: 0.7160 (mtp85) REVERT: C 213 LEU cc_start: 0.9082 (mm) cc_final: 0.8483 (tp) REVERT: C 227 LYS cc_start: 0.8405 (ttpp) cc_final: 0.8186 (mmtm) REVERT: C 245 ARG cc_start: 0.8304 (mpp80) cc_final: 0.7829 (mtp180) REVERT: C 272 ARG cc_start: 0.8684 (ttp-110) cc_final: 0.8300 (ptt-90) REVERT: C 273 HIS cc_start: 0.8702 (m90) cc_final: 0.8375 (m90) REVERT: C 291 TYR cc_start: 0.8464 (t80) cc_final: 0.8126 (t80) REVERT: C 295 LYS cc_start: 0.8344 (mmtm) cc_final: 0.8050 (mmtm) REVERT: C 302 ILE cc_start: 0.8245 (pt) cc_final: 0.8043 (tt) REVERT: C 349 GLU cc_start: 0.8566 (tm-30) cc_final: 0.8113 (tm-30) REVERT: C 365 GLU cc_start: 0.8551 (tm-30) cc_final: 0.7692 (tm-30) REVERT: C 368 ARG cc_start: 0.8871 (ptp90) cc_final: 0.8568 (ptt-90) REVERT: C 385 PHE cc_start: 0.8826 (t80) cc_final: 0.8118 (t80) REVERT: C 386 GLU cc_start: 0.8467 (mm-30) cc_final: 0.8128 (mm-30) REVERT: C 397 LEU cc_start: 0.8132 (tp) cc_final: 0.7221 (pp) REVERT: C 398 SER cc_start: 0.8813 (p) cc_final: 0.8458 (p) REVERT: C 404 LYS cc_start: 0.9056 (mmmt) cc_final: 0.8701 (mmmt) REVERT: C 407 ARG cc_start: 0.8297 (tpp80) cc_final: 0.7320 (tpp80) REVERT: C 413 GLU cc_start: 0.7537 (mm-30) cc_final: 0.7337 (mm-30) REVERT: C 425 ILE cc_start: 0.8945 (mm) cc_final: 0.8690 (mm) REVERT: C 429 MET cc_start: 0.8678 (mmm) cc_final: 0.8208 (mmm) REVERT: C 431 LYS cc_start: 0.8693 (tppt) cc_final: 0.8472 (tppp) REVERT: C 452 ARG cc_start: 0.7784 (ttt-90) cc_final: 0.7210 (ttt90) REVERT: C 454 ARG cc_start: 0.7864 (mtt-85) cc_final: 0.7569 (mtt180) REVERT: C 458 GLU cc_start: 0.8484 (mt-10) cc_final: 0.7922 (mt-10) REVERT: C 459 MET cc_start: 0.7422 (mpp) cc_final: 0.7181 (mpp) REVERT: C 462 ASN cc_start: 0.8970 (m110) cc_final: 0.8439 (m110) REVERT: C 465 ARG cc_start: 0.8658 (tmm160) cc_final: 0.8239 (ttp80) REVERT: C 469 VAL cc_start: 0.8622 (m) cc_final: 0.8093 (p) REVERT: C 470 ARG cc_start: 0.8938 (mtt180) cc_final: 0.8395 (mmp80) REVERT: C 477 GLU cc_start: 0.8436 (tm-30) cc_final: 0.8154 (tm-30) REVERT: C 510 GLN cc_start: 0.8363 (tp-100) cc_final: 0.7932 (tp40) REVERT: C 519 ASN cc_start: 0.7515 (m110) cc_final: 0.6988 (m110) REVERT: C 524 ILE cc_start: 0.8761 (tp) cc_final: 0.8553 (tp) REVERT: C 533 LEU cc_start: 0.7816 (mt) cc_final: 0.7518 (mm) REVERT: C 547 VAL cc_start: 0.8983 (p) cc_final: 0.8718 (m) REVERT: C 551 HIS cc_start: 0.8024 (t-90) cc_final: 0.7393 (t70) REVERT: C 554 HIS cc_start: 0.8181 (m-70) cc_final: 0.7935 (m-70) REVERT: C 555 TYR cc_start: 0.7609 (t80) cc_final: 0.6981 (t80) REVERT: C 557 ARG cc_start: 0.6928 (mtt90) cc_final: 0.6283 (mmt90) REVERT: C 578 TYR cc_start: 0.8295 (m-10) cc_final: 0.7676 (m-10) REVERT: C 582 ASN cc_start: 0.8541 (t0) cc_final: 0.8252 (t0) REVERT: C 584 TYR cc_start: 0.8670 (m-80) cc_final: 0.8193 (m-80) REVERT: C 588 GLU cc_start: 0.6575 (pp20) cc_final: 0.5171 (pp20) REVERT: C 589 THR cc_start: 0.8217 (t) cc_final: 0.7727 (m) REVERT: C 591 TYR cc_start: 0.8009 (m-80) cc_final: 0.7577 (m-80) REVERT: C 593 LYS cc_start: 0.8637 (tptt) cc_final: 0.8273 (tppt) REVERT: C 600 THR cc_start: 0.8533 (m) cc_final: 0.8317 (t) REVERT: C 604 HIS cc_start: 0.7862 (m-70) cc_final: 0.7088 (m-70) REVERT: C 606 LEU cc_start: 0.8164 (mm) cc_final: 0.7442 (mm) REVERT: C 628 HIS cc_start: 0.7374 (m90) cc_final: 0.7108 (m90) REVERT: C 658 GLN cc_start: 0.8706 (mt0) cc_final: 0.7721 (mp10) REVERT: C 678 ARG cc_start: 0.8389 (mmp80) cc_final: 0.7882 (mmp80) REVERT: C 681 MET cc_start: 0.7565 (ptp) cc_final: 0.6523 (ptp) REVERT: C 685 MET cc_start: 0.8063 (mmp) cc_final: 0.7568 (mmp) REVERT: C 717 VAL cc_start: 0.8496 (t) cc_final: 0.8210 (p) REVERT: C 728 ASP cc_start: 0.7889 (t0) cc_final: 0.7532 (t70) REVERT: C 737 ASN cc_start: 0.7683 (m-40) cc_final: 0.7272 (m110) REVERT: C 738 GLU cc_start: 0.8438 (tm-30) cc_final: 0.8031 (tm-30) REVERT: C 739 ASP cc_start: 0.7656 (p0) cc_final: 0.7418 (p0) REVERT: C 749 ASP cc_start: 0.6873 (t0) cc_final: 0.6542 (t0) REVERT: C 753 LEU cc_start: 0.8445 (mp) cc_final: 0.8038 (tt) REVERT: C 758 ARG cc_start: 0.7674 (tpt170) cc_final: 0.7381 (tpt170) REVERT: C 779 ARG cc_start: 0.8375 (tpt170) cc_final: 0.8104 (tpt90) REVERT: C 834 GLN cc_start: 0.6591 (mm110) cc_final: 0.6121 (mm110) REVERT: C 851 THR cc_start: 0.6890 (p) cc_final: 0.6634 (t) REVERT: C 859 GLU cc_start: 0.7459 (tm-30) cc_final: 0.7121 (tm-30) REVERT: C 873 ILE cc_start: 0.8132 (mt) cc_final: 0.7572 (tp) REVERT: C 914 LYS cc_start: 0.8868 (pptt) cc_final: 0.8629 (tmmt) REVERT: C 924 VAL cc_start: 0.5980 (m) cc_final: 0.5274 (t) REVERT: C 931 VAL cc_start: 0.8438 (t) cc_final: 0.8083 (m) REVERT: C 934 PHE cc_start: 0.8153 (m-80) cc_final: 0.7863 (m-80) REVERT: C 937 ASP cc_start: 0.8058 (p0) cc_final: 0.7691 (m-30) REVERT: C 951 MET cc_start: 0.8817 (mmt) cc_final: 0.8187 (mmm) REVERT: C 955 GLN cc_start: 0.9141 (mt0) cc_final: 0.8243 (mm110) REVERT: C 957 LYS cc_start: 0.9189 (ptpt) cc_final: 0.8782 (ptpt) REVERT: C 958 LYS cc_start: 0.9208 (tttm) cc_final: 0.8968 (pttm) REVERT: C 959 ASP cc_start: 0.8791 (m-30) cc_final: 0.8549 (m-30) REVERT: C 960 LEU cc_start: 0.8835 (mp) cc_final: 0.8153 (pp) REVERT: C 964 LEU cc_start: 0.9140 (tp) cc_final: 0.8925 (tp) REVERT: C 974 ARG cc_start: 0.8486 (ptp90) cc_final: 0.8138 (ptm-80) REVERT: C 994 ARG cc_start: 0.7954 (ptp-170) cc_final: 0.7438 (ttp80) REVERT: C 1019 ASP cc_start: 0.8646 (m-30) cc_final: 0.8394 (m-30) REVERT: C 1022 LYS cc_start: 0.9061 (mtpp) cc_final: 0.8338 (mtmm) REVERT: C 1023 HIS cc_start: 0.8997 (m90) cc_final: 0.8426 (m90) REVERT: C 1025 PHE cc_start: 0.8266 (t80) cc_final: 0.7913 (t80) REVERT: C 1026 GLU cc_start: 0.8806 (mm-30) cc_final: 0.8157 (mm-30) REVERT: C 1027 LYS cc_start: 0.9055 (mmtm) cc_final: 0.8415 (mttt) REVERT: C 1029 LEU cc_start: 0.8895 (tt) cc_final: 0.8614 (tt) REVERT: C 1030 GLU cc_start: 0.8805 (mt-10) cc_final: 0.7688 (mt-10) REVERT: C 1033 ARG cc_start: 0.9012 (ptt90) cc_final: 0.8468 (ptt90) REVERT: C 1051 LYS cc_start: 0.7799 (mmpt) cc_final: 0.7180 (mmmt) REVERT: C 1057 LYS cc_start: 0.8735 (ttmt) cc_final: 0.8369 (mtpp) REVERT: C 1058 ARG cc_start: 0.7805 (mmt180) cc_final: 0.7090 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8151 (ttm110) cc_final: 0.7911 (ttp-110) REVERT: C 1061 GLN cc_start: 0.8005 (pt0) cc_final: 0.7240 (pt0) REVERT: C 1064 ASP cc_start: 0.5912 (m-30) cc_final: 0.5117 (m-30) REVERT: C 1066 MET cc_start: 0.6611 (mmm) cc_final: 0.6206 (mmm) REVERT: C 1085 MET cc_start: 0.7661 (mmp) cc_final: 0.7397 (mmm) REVERT: C 1098 LEU cc_start: 0.8166 (mm) cc_final: 0.7941 (mm) REVERT: C 1119 MET cc_start: 0.8220 (mmm) cc_final: 0.7788 (mmp) REVERT: C 1140 LYS cc_start: 0.8914 (ptpt) cc_final: 0.8639 (pmtt) REVERT: C 1142 ARG cc_start: 0.8742 (ttt180) cc_final: 0.8399 (ttt180) REVERT: C 1166 ASP cc_start: 0.8955 (m-30) cc_final: 0.8709 (p0) REVERT: C 1167 GLU cc_start: 0.8760 (mp0) cc_final: 0.8081 (mp0) REVERT: C 1171 ARG cc_start: 0.8711 (ptp-110) cc_final: 0.8199 (ptp-110) REVERT: C 1174 GLU cc_start: 0.8099 (pp20) cc_final: 0.7171 (pp20) REVERT: C 1177 ARG cc_start: 0.8526 (ptp-110) cc_final: 0.8162 (mtp-110) REVERT: C 1196 LYS cc_start: 0.8724 (mmtp) cc_final: 0.8401 (mttt) REVERT: C 1198 LEU cc_start: 0.8813 (mm) cc_final: 0.8570 (mm) REVERT: C 1210 ILE cc_start: 0.8577 (pt) cc_final: 0.8332 (mp) REVERT: C 1211 ARG cc_start: 0.7725 (ptt90) cc_final: 0.7233 (ptt90) REVERT: C 1213 TYR cc_start: 0.6811 (m-80) cc_final: 0.6324 (m-80) REVERT: C 1219 GLU cc_start: 0.7481 (mm-30) cc_final: 0.7126 (mm-30) REVERT: C 1227 VAL cc_start: 0.8464 (m) cc_final: 0.8147 (p) REVERT: C 1234 LYS cc_start: 0.8057 (tttp) cc_final: 0.7619 (ttpt) REVERT: C 1254 VAL cc_start: 0.8813 (p) cc_final: 0.8546 (m) REVERT: C 1257 GLN cc_start: 0.9198 (tt0) cc_final: 0.8292 (tm-30) REVERT: C 1262 LYS cc_start: 0.8075 (mmtt) cc_final: 0.7872 (mmtp) REVERT: C 1268 GLN cc_start: 0.5356 (mp-120) cc_final: 0.4898 (mp-120) REVERT: C 1301 ARG cc_start: 0.8344 (ptt-90) cc_final: 0.7501 (ptt180) REVERT: C 1303 LYS cc_start: 0.8993 (tmtt) cc_final: 0.8367 (tmtt) REVERT: C 1304 MET cc_start: 0.8181 (ppp) cc_final: 0.7516 (ppp) REVERT: C 1306 LYS cc_start: 0.8833 (mmtt) cc_final: 0.8550 (mmmt) REVERT: C 1310 ASP cc_start: 0.8306 (m-30) cc_final: 0.8043 (t70) REVERT: C 1324 ASN cc_start: 0.8912 (m110) cc_final: 0.8529 (m110) REVERT: C 1329 GLU cc_start: 0.8851 (mt-10) cc_final: 0.8391 (mt-10) REVERT: C 1338 GLU cc_start: 0.7357 (pt0) cc_final: 0.7041 (pm20) REVERT: D 18 ASP cc_start: 0.7779 (m-30) cc_final: 0.7200 (m-30) REVERT: D 21 LYS cc_start: 0.8544 (tttm) cc_final: 0.7755 (tptm) REVERT: D 40 LYS cc_start: 0.8060 (mmtm) cc_final: 0.7676 (mmtm) REVERT: D 50 LYS cc_start: 0.8892 (ttpt) cc_final: 0.8479 (tptt) REVERT: D 57 PHE cc_start: 0.8103 (m-80) cc_final: 0.7789 (m-80) REVERT: D 58 CYS cc_start: 0.7575 (t) cc_final: 0.7109 (t) REVERT: D 60 ARG cc_start: 0.8415 (ptp-170) cc_final: 0.8183 (ptp90) REVERT: D 79 LYS cc_start: 0.9135 (ptmm) cc_final: 0.8839 (pttm) REVERT: D 95 THR cc_start: 0.7456 (t) cc_final: 0.7129 (m) REVERT: D 99 ARG cc_start: 0.8681 (tpp-160) cc_final: 0.8213 (tpp80) REVERT: D 123 ARG cc_start: 0.8610 (mmt90) cc_final: 0.8277 (mmt90) REVERT: D 137 ARG cc_start: 0.8759 (mtm-85) cc_final: 0.8313 (ttm110) REVERT: D 151 MET cc_start: 0.6744 (mmp) cc_final: 0.6363 (mmp) REVERT: D 159 ILE cc_start: 0.8687 (pt) cc_final: 0.8317 (tp) REVERT: D 179 LYS cc_start: 0.5867 (mtpt) cc_final: 0.5337 (ttmm) REVERT: D 183 GLU cc_start: 0.8931 (mp0) cc_final: 0.8325 (mp0) REVERT: D 186 GLN cc_start: 0.8922 (pt0) cc_final: 0.8537 (pt0) REVERT: D 189 LEU cc_start: 0.9008 (tp) cc_final: 0.8603 (pp) REVERT: D 204 GLU cc_start: 0.8572 (mp0) cc_final: 0.7999 (pm20) REVERT: D 214 ARG cc_start: 0.8488 (mmt180) cc_final: 0.8046 (mtm180) REVERT: D 215 LYS cc_start: 0.8538 (mmtm) cc_final: 0.8313 (mmtt) REVERT: D 216 LYS cc_start: 0.9235 (mtpp) cc_final: 0.8810 (mmmt) REVERT: D 222 LYS cc_start: 0.9042 (ptmm) cc_final: 0.8674 (pttt) REVERT: D 238 ILE cc_start: 0.8019 (mm) cc_final: 0.7583 (tp) REVERT: D 266 ASN cc_start: 0.8310 (m110) cc_final: 0.7815 (m110) REVERT: D 270 ARG cc_start: 0.8346 (mtp-110) cc_final: 0.7530 (mmp80) REVERT: D 273 ILE cc_start: 0.8703 (tt) cc_final: 0.8283 (tt) REVERT: D 278 ARG cc_start: 0.8392 (mtp180) cc_final: 0.8126 (mmm160) REVERT: D 280 LYS cc_start: 0.8696 (mmtm) cc_final: 0.8091 (mmmt) REVERT: D 291 ILE cc_start: 0.8678 (pt) cc_final: 0.8274 (pt) REVERT: D 293 ARG cc_start: 0.8480 (mtm-85) cc_final: 0.8236 (mtm180) REVERT: D 294 ASN cc_start: 0.8669 (m110) cc_final: 0.8112 (m110) REVERT: D 295 GLU cc_start: 0.8763 (mm-30) cc_final: 0.8428 (mm-30) REVERT: D 298 MET cc_start: 0.8384 (mmp) cc_final: 0.7923 (mmp) REVERT: D 304 ASP cc_start: 0.8189 (m-30) cc_final: 0.7574 (m-30) REVERT: D 308 ASP cc_start: 0.7556 (m-30) cc_final: 0.6817 (t0) REVERT: D 334 LYS cc_start: 0.7944 (mtpp) cc_final: 0.7534 (tptt) REVERT: D 339 ARG cc_start: 0.7898 (mtp180) cc_final: 0.7654 (mtm110) REVERT: D 342 LEU cc_start: 0.8469 (tp) cc_final: 0.8174 (mt) REVERT: D 346 ARG cc_start: 0.6698 (mtp85) cc_final: 0.6178 (mtp85) REVERT: D 356 THR cc_start: 0.7454 (t) cc_final: 0.6911 (t) REVERT: D 361 LEU cc_start: 0.8447 (mt) cc_final: 0.7699 (pt) REVERT: D 371 LYS cc_start: 0.8487 (mttt) cc_final: 0.8071 (mtmm) REVERT: D 375 GLU cc_start: 0.8311 (tp30) cc_final: 0.6971 (tm-30) REVERT: D 378 LYS cc_start: 0.8827 (tttm) cc_final: 0.8491 (mttm) REVERT: D 388 ARG cc_start: 0.8232 (mmm160) cc_final: 0.8011 (mmp80) REVERT: D 395 LYS cc_start: 0.9176 (mmtt) cc_final: 0.8724 (mmmt) REVERT: D 398 LYS cc_start: 0.8941 (ttmt) cc_final: 0.8511 (pttt) REVERT: D 400 MET cc_start: 0.9060 (mtm) cc_final: 0.8273 (mtt) REVERT: D 402 GLU cc_start: 0.8501 (mm-30) cc_final: 0.8105 (mm-30) REVERT: D 414 GLU cc_start: 0.8637 (mp0) cc_final: 0.8272 (mp0) REVERT: D 416 ILE cc_start: 0.8119 (tp) cc_final: 0.7837 (tp) REVERT: D 434 ILE cc_start: 0.7277 (mp) cc_final: 0.6993 (mt) REVERT: D 438 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7393 (mm-30) REVERT: D 457 TYR cc_start: 0.7787 (m-10) cc_final: 0.7004 (m-80) REVERT: D 475 GLU cc_start: 0.7326 (tm-30) cc_final: 0.6709 (tm-30) REVERT: D 477 GLN cc_start: 0.8662 (mt0) cc_final: 0.7934 (mm-40) REVERT: D 479 GLU cc_start: 0.8064 (pt0) cc_final: 0.7509 (pt0) REVERT: D 483 LEU cc_start: 0.8583 (mm) cc_final: 0.7997 (tp) REVERT: D 485 MET cc_start: 0.7599 (tpt) cc_final: 0.7299 (mmm) REVERT: D 490 ILE cc_start: 0.7833 (pt) cc_final: 0.7582 (pt) REVERT: D 491 LEU cc_start: 0.7733 (mt) cc_final: 0.6156 (tt) REVERT: D 497 GLU cc_start: 0.8210 (mp0) cc_final: 0.7897 (mp0) REVERT: D 510 LEU cc_start: 0.8856 (mm) cc_final: 0.8589 (mm) REVERT: D 532 GLU cc_start: 0.8381 (mm-30) cc_final: 0.7729 (mm-30) REVERT: D 570 LYS cc_start: 0.8474 (mptt) cc_final: 0.8221 (mptt) REVERT: D 580 TRP cc_start: 0.8161 (t-100) cc_final: 0.7666 (t-100) REVERT: D 592 VAL cc_start: 0.8390 (t) cc_final: 0.8112 (p) REVERT: D 601 ILE cc_start: 0.9078 (pt) cc_final: 0.8734 (tp) REVERT: D 604 MET cc_start: 0.8253 (tmm) cc_final: 0.7922 (tmm) REVERT: D 608 CYS cc_start: 0.8884 (m) cc_final: 0.8190 (m) REVERT: D 614 LEU cc_start: 0.8472 (mt) cc_final: 0.7909 (tp) REVERT: D 625 MET cc_start: 0.8176 (mtt) cc_final: 0.7503 (ttm) REVERT: D 626 TYR cc_start: 0.7877 (m-10) cc_final: 0.7574 (m-80) REVERT: D 629 PHE cc_start: 0.8273 (m-80) cc_final: 0.7097 (m-80) REVERT: D 634 ARG cc_start: 0.7795 (mmm160) cc_final: 0.7284 (mmm160) REVERT: D 644 MET cc_start: 0.7300 (mpp) cc_final: 0.6843 (mpp) REVERT: D 648 GLU cc_start: 0.8337 (pm20) cc_final: 0.8087 (pm20) REVERT: D 658 GLU cc_start: 0.8445 (tt0) cc_final: 0.8112 (tt0) REVERT: D 660 GLU cc_start: 0.8875 (tp30) cc_final: 0.8452 (tp30) REVERT: D 663 GLU cc_start: 0.8673 (tp30) cc_final: 0.8326 (mt-10) REVERT: D 665 GLN cc_start: 0.8064 (tp-100) cc_final: 0.7772 (tm-30) REVERT: D 666 GLU cc_start: 0.8738 (mt-10) cc_final: 0.8142 (mt-10) REVERT: D 668 PHE cc_start: 0.8079 (t80) cc_final: 0.7699 (t80) REVERT: D 677 GLU cc_start: 0.8967 (mp0) cc_final: 0.8671 (mp0) REVERT: D 692 ARG cc_start: 0.8962 (ttp-170) cc_final: 0.8534 (mtm110) REVERT: D 695 LYS cc_start: 0.8703 (mmtt) cc_final: 0.8182 (pttt) REVERT: D 702 GLN cc_start: 0.7767 (pp30) cc_final: 0.7433 (pp30) REVERT: D 717 VAL cc_start: 0.8551 (m) cc_final: 0.8334 (p) REVERT: D 723 TYR cc_start: 0.8487 (t80) cc_final: 0.8251 (t80) REVERT: D 725 MET cc_start: 0.8438 (mtm) cc_final: 0.8159 (mtm) REVERT: D 731 ARG cc_start: 0.7360 (mmm160) cc_final: 0.6938 (mmm160) REVERT: D 739 GLN cc_start: 0.8868 (mt0) cc_final: 0.8613 (mt0) REVERT: D 743 MET cc_start: 0.6831 (ppp) cc_final: 0.6600 (ppp) REVERT: D 759 ILE cc_start: 0.7673 (mm) cc_final: 0.7456 (mm) REVERT: D 771 GLN cc_start: 0.8598 (mt0) cc_final: 0.7982 (mt0) REVERT: D 772 TYR cc_start: 0.7995 (t80) cc_final: 0.7440 (t80) REVERT: D 781 LYS cc_start: 0.9097 (ttmm) cc_final: 0.8833 (ttmm) REVERT: D 789 LYS cc_start: 0.8505 (ptmm) cc_final: 0.7536 (ttpp) REVERT: D 798 ARG cc_start: 0.8406 (ttt-90) cc_final: 0.8095 (tpt-90) REVERT: D 805 GLN cc_start: 0.7575 (pp30) cc_final: 0.6658 (pp30) REVERT: D 822 MET cc_start: 0.7450 (ttp) cc_final: 0.7051 (ttt) REVERT: D 823 THR cc_start: 0.8418 (t) cc_final: 0.7663 (p) REVERT: D 826 ILE cc_start: 0.7796 (mt) cc_final: 0.7582 (mt) REVERT: D 833 GLU cc_start: 0.7347 (tp30) cc_final: 0.7010 (tp30) REVERT: D 836 ARG cc_start: 0.8652 (mpp-170) cc_final: 0.8291 (ttp80) REVERT: D 838 ARG cc_start: 0.8161 (mtp85) cc_final: 0.7370 (mtp85) REVERT: D 842 ARG cc_start: 0.8099 (mtt180) cc_final: 0.7581 (mtt180) REVERT: D 869 CYS cc_start: 0.8396 (t) cc_final: 0.7512 (t) REVERT: D 872 LEU cc_start: 0.8934 (tt) cc_final: 0.8595 (mt) REVERT: D 897 HIS cc_start: 0.7450 (m90) cc_final: 0.7043 (m90) REVERT: D 921 GLN cc_start: 0.8276 (mt0) cc_final: 0.7787 (tt0) REVERT: D 922 SER cc_start: 0.8627 (m) cc_final: 0.8409 (p) REVERT: D 925 GLU cc_start: 0.8154 (tt0) cc_final: 0.7484 (tp30) REVERT: D 928 THR cc_start: 0.8519 (t) cc_final: 0.8024 (t) REVERT: D 929 GLN cc_start: 0.8185 (mp10) cc_final: 0.7804 (mp10) REVERT: D 932 MET cc_start: 0.6506 (ppp) cc_final: 0.6219 (ppp) REVERT: D 950 ILE cc_start: 0.8101 (mt) cc_final: 0.7724 (mm) REVERT: D 979 ASN cc_start: 0.8748 (m-40) cc_final: 0.8491 (p0) REVERT: D 990 ARG cc_start: 0.8133 (ptp-170) cc_final: 0.7466 (ttp-110) REVERT: D 992 LYS cc_start: 0.8425 (mmmt) cc_final: 0.8056 (mmmt) REVERT: D 1148 ARG cc_start: 0.6440 (ttm-80) cc_final: 0.5577 (tpp80) REVERT: D 1196 LEU cc_start: 0.8925 (tp) cc_final: 0.8508 (pp) REVERT: D 1221 LEU cc_start: 0.8597 (tp) cc_final: 0.8313 (tp) REVERT: D 1231 ARG cc_start: 0.8455 (ppt170) cc_final: 0.7405 (ttp80) REVERT: D 1235 ASN cc_start: 0.8205 (m110) cc_final: 0.7534 (m-40) REVERT: D 1238 GLN cc_start: 0.8261 (tp40) cc_final: 0.7730 (tp40) REVERT: D 1242 ARG cc_start: 0.7364 (ptp90) cc_final: 0.6913 (ttp80) REVERT: D 1247 LYS cc_start: 0.8231 (tmtt) cc_final: 0.7813 (tptt) REVERT: D 1249 ASN cc_start: 0.8517 (t0) cc_final: 0.8172 (t0) REVERT: D 1252 HIS cc_start: 0.8276 (m-70) cc_final: 0.7949 (m90) REVERT: D 1259 GLN cc_start: 0.8645 (tp40) cc_final: 0.8436 (tp40) REVERT: D 1268 ASN cc_start: 0.7988 (m110) cc_final: 0.7654 (p0) REVERT: D 1274 PHE cc_start: 0.8200 (m-80) cc_final: 0.7427 (m-80) REVERT: D 1281 GLU cc_start: 0.8291 (tm-30) cc_final: 0.7797 (tm-30) REVERT: D 1283 SER cc_start: 0.8779 (t) cc_final: 0.7977 (p) REVERT: D 1284 ARG cc_start: 0.9004 (ttp80) cc_final: 0.8498 (ttp80) REVERT: D 1285 VAL cc_start: 0.9042 (m) cc_final: 0.8757 (m) REVERT: D 1298 VAL cc_start: 0.7901 (m) cc_final: 0.7443 (p) REVERT: D 1309 ILE cc_start: 0.8148 (pt) cc_final: 0.7837 (mt) REVERT: D 1310 THR cc_start: 0.8532 (p) cc_final: 0.8241 (p) REVERT: D 1311 LYS cc_start: 0.8751 (mmmt) cc_final: 0.8542 (mmmt) REVERT: D 1314 LEU cc_start: 0.8686 (mt) cc_final: 0.8411 (mt) REVERT: D 1337 VAL cc_start: 0.8893 (m) cc_final: 0.8648 (m) REVERT: D 1367 GLN cc_start: 0.8614 (tt0) cc_final: 0.8343 (mt0) REVERT: E 15 ASN cc_start: 0.8206 (t0) cc_final: 0.7721 (t0) REVERT: E 19 LEU cc_start: 0.8496 (mm) cc_final: 0.8068 (mm) REVERT: E 26 ARG cc_start: 0.8597 (tpt90) cc_final: 0.8343 (tpt90) REVERT: E 52 ARG cc_start: 0.8780 (mtp180) cc_final: 0.8330 (ptm160) REVERT: E 72 GLN cc_start: 0.8608 (tm-30) cc_final: 0.8236 (tm-30) REVERT: G 13 GLN cc_start: 0.7697 (pp30) cc_final: 0.7396 (pp30) REVERT: G 27 ARG cc_start: 0.8756 (ptp90) cc_final: 0.8470 (ptt-90) REVERT: G 106 LYS cc_start: 0.9198 (tptt) cc_final: 0.8903 (tptt) REVERT: G 108 VAL cc_start: 0.9033 (t) cc_final: 0.8563 (t) REVERT: G 111 ILE cc_start: 0.9117 (tp) cc_final: 0.8764 (tp) REVERT: G 112 MET cc_start: 0.8959 (mmp) cc_final: 0.8738 (mmt) outliers start: 1 outliers final: 0 residues processed: 1103 average time/residue: 0.2175 time to fit residues: 353.5332 Evaluate side-chains 1035 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1035 time to evaluate : 0.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 197 optimal weight: 7.9990 chunk 23 optimal weight: 0.0060 chunk 212 optimal weight: 6.9990 chunk 314 optimal weight: 4.9990 chunk 69 optimal weight: 0.9980 chunk 236 optimal weight: 0.0670 chunk 165 optimal weight: 2.9990 chunk 267 optimal weight: 7.9990 chunk 282 optimal weight: 6.9990 chunk 139 optimal weight: 20.0000 chunk 308 optimal weight: 0.2980 overall best weight: 0.8736 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 66 HIS ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 526 HIS ** C 554 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 568 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 752 ASN ** D 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 623 GLN ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 33 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.112751 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.087401 restraints weight = 71100.325| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.091327 restraints weight = 40817.871| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.094066 restraints weight = 26829.809| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.3434 r_free = 0.3434 target = 0.096056 restraints weight = 19240.102| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.097526 restraints weight = 14725.678| |-----------------------------------------------------------------------------| r_work (final): 0.3451 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7460 moved from start: 0.5844 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 28014 Z= 0.140 Angle : 0.718 13.688 38147 Z= 0.372 Chirality : 0.045 0.199 4351 Planarity : 0.005 0.081 4731 Dihedral : 15.208 132.742 4488 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 14.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.33 % Favored : 94.67 % Rotamer: Outliers : 0.04 % Allowed : 0.39 % Favored : 99.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -0.80 (0.15), residues: 3285 helix: 0.35 (0.16), residues: 1112 sheet: -0.52 (0.27), residues: 411 loop : -1.09 (0.15), residues: 1762 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG D1224 TYR 0.022 0.001 TYR D1186 PHE 0.035 0.001 PHE D 629 TRP 0.059 0.003 TRP D 686 HIS 0.014 0.001 HIS G 81 Details of bonding type rmsd covalent geometry : bond 0.00309 (28008) covalent geometry : angle 0.71580 (38141) hydrogen bonds : bond 0.04060 ( 1123) hydrogen bonds : angle 5.01480 ( 3062) metal coordination : bond 0.00517 ( 6) metal coordination : angle 4.22456 ( 6) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6570 Ramachandran restraints generated. 3285 Oldfield, 0 Emsley, 3285 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1084 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1083 time to evaluate : 0.796 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 HIS cc_start: 0.8338 (p-80) cc_final: 0.7743 (p90) REVERT: A 44 ARG cc_start: 0.8846 (ttp-170) cc_final: 0.8610 (ttp-170) REVERT: A 77 ASP cc_start: 0.8309 (t0) cc_final: 0.8061 (t70) REVERT: A 79 LEU cc_start: 0.8855 (mp) cc_final: 0.8318 (mp) REVERT: A 80 GLU cc_start: 0.8927 (mp0) cc_final: 0.8458 (mp0) REVERT: A 91 ARG cc_start: 0.7901 (ptt90) cc_final: 0.7395 (ptt90) REVERT: A 96 ASP cc_start: 0.8288 (p0) cc_final: 0.8050 (p0) REVERT: A 140 ILE cc_start: 0.8818 (tp) cc_final: 0.8538 (mm) REVERT: A 145 LYS cc_start: 0.7674 (tmtt) cc_final: 0.7007 (tmtt) REVERT: A 150 ARG cc_start: 0.7868 (ptp-170) cc_final: 0.7654 (ptp-170) REVERT: A 172 LEU cc_start: 0.7892 (tp) cc_final: 0.7630 (tp) REVERT: A 188 GLU cc_start: 0.8695 (pp20) cc_final: 0.8195 (pp20) REVERT: A 204 GLU cc_start: 0.7041 (pm20) cc_final: 0.6773 (pm20) REVERT: A 223 ILE cc_start: 0.8752 (mm) cc_final: 0.8548 (mm) REVERT: A 224 LEU cc_start: 0.8926 (tt) cc_final: 0.8668 (tt) REVERT: A 231 PHE cc_start: 0.8143 (t80) cc_final: 0.7939 (t80) REVERT: B 47 LEU cc_start: 0.9020 (mm) cc_final: 0.8643 (mm) REVERT: B 51 MET cc_start: 0.7457 (mmp) cc_final: 0.7093 (mmm) REVERT: B 56 VAL cc_start: 0.8282 (t) cc_final: 0.7993 (p) REVERT: B 83 LEU cc_start: 0.8887 (tp) cc_final: 0.8662 (tp) REVERT: B 128 HIS cc_start: 0.7637 (t70) cc_final: 0.6865 (t70) REVERT: B 147 GLN cc_start: 0.7029 (tm-30) cc_final: 0.6661 (tm-30) REVERT: B 152 TYR cc_start: 0.8162 (t80) cc_final: 0.7520 (t80) REVERT: B 188 GLU cc_start: 0.7122 (pm20) cc_final: 0.6112 (mp0) REVERT: B 217 ILE cc_start: 0.8569 (mm) cc_final: 0.7389 (tp) REVERT: B 226 GLU cc_start: 0.8681 (mm-30) cc_final: 0.8148 (mm-30) REVERT: B 228 LEU cc_start: 0.8307 (tp) cc_final: 0.7792 (tp) REVERT: B 231 PHE cc_start: 0.8376 (m-80) cc_final: 0.7673 (m-80) REVERT: C 7 GLU cc_start: 0.8428 (mt-10) cc_final: 0.7839 (tt0) REVERT: C 11 ILE cc_start: 0.8576 (tp) cc_final: 0.8002 (pt) REVERT: C 13 LYS cc_start: 0.8522 (tmtt) cc_final: 0.8099 (tptt) REVERT: C 31 GLN cc_start: 0.8704 (pm20) cc_final: 0.8435 (pm20) REVERT: C 32 LEU cc_start: 0.8912 (mm) cc_final: 0.8521 (mm) REVERT: C 37 LYS cc_start: 0.8097 (mtpp) cc_final: 0.7486 (mmtm) REVERT: C 40 GLU cc_start: 0.6829 (tp30) cc_final: 0.6485 (tp30) REVERT: C 50 GLU cc_start: 0.8449 (mp0) cc_final: 0.7577 (tm-30) REVERT: C 53 PHE cc_start: 0.8800 (m-10) cc_final: 0.8563 (m-10) REVERT: C 84 GLU cc_start: 0.8454 (tp30) cc_final: 0.8046 (tt0) REVERT: C 99 LYS cc_start: 0.8479 (pttm) cc_final: 0.8110 (tptp) REVERT: C 100 LEU cc_start: 0.8169 (mt) cc_final: 0.7755 (pt) REVERT: C 105 TYR cc_start: 0.8101 (m-80) cc_final: 0.7884 (m-10) REVERT: C 129 LEU cc_start: 0.7771 (mt) cc_final: 0.7531 (mt) REVERT: C 142 GLU cc_start: 0.7437 (mm-30) cc_final: 0.6750 (mm-30) REVERT: C 156 PHE cc_start: 0.7998 (m-80) cc_final: 0.7198 (m-80) REVERT: C 173 ASN cc_start: 0.7919 (p0) cc_final: 0.7416 (t0) REVERT: C 177 ILE cc_start: 0.8065 (mp) cc_final: 0.7225 (mp) REVERT: C 186 PHE cc_start: 0.7116 (m-10) cc_final: 0.6270 (m-10) REVERT: C 191 LYS cc_start: 0.9002 (tptp) cc_final: 0.8290 (tptp) REVERT: C 201 ARG cc_start: 0.7614 (mmm-85) cc_final: 0.7079 (mtp85) REVERT: C 213 LEU cc_start: 0.9092 (mm) cc_final: 0.8457 (tp) REVERT: C 227 LYS cc_start: 0.8394 (ttpp) cc_final: 0.8110 (mmtm) REVERT: C 230 PHE cc_start: 0.7838 (m-10) cc_final: 0.6174 (m-80) REVERT: C 275 ARG cc_start: 0.8820 (ppt170) cc_final: 0.8572 (ttp80) REVERT: C 291 TYR cc_start: 0.8471 (t80) cc_final: 0.8117 (t80) REVERT: C 295 LYS cc_start: 0.8297 (mmtm) cc_final: 0.8015 (mmtm) REVERT: C 302 ILE cc_start: 0.8256 (pt) cc_final: 0.8045 (tt) REVERT: C 324 LYS cc_start: 0.8949 (mtmm) cc_final: 0.8737 (ptpp) REVERT: C 349 GLU cc_start: 0.8556 (tm-30) cc_final: 0.8104 (tm-30) REVERT: C 363 LEU cc_start: 0.8485 (mt) cc_final: 0.8019 (pp) REVERT: C 365 GLU cc_start: 0.8564 (tm-30) cc_final: 0.7348 (tm-30) REVERT: C 368 ARG cc_start: 0.8860 (ptp90) cc_final: 0.8152 (ptt-90) REVERT: C 385 PHE cc_start: 0.8837 (t80) cc_final: 0.8114 (t80) REVERT: C 386 GLU cc_start: 0.8460 (mm-30) cc_final: 0.8058 (mm-30) REVERT: C 397 LEU cc_start: 0.8151 (tp) cc_final: 0.7131 (pp) REVERT: C 398 SER cc_start: 0.8815 (p) cc_final: 0.8458 (p) REVERT: C 404 LYS cc_start: 0.9050 (mmmt) cc_final: 0.8691 (mmmt) REVERT: C 407 ARG cc_start: 0.8304 (tpp80) cc_final: 0.7332 (tpp80) REVERT: C 425 ILE cc_start: 0.8958 (mm) cc_final: 0.8705 (mm) REVERT: C 429 MET cc_start: 0.8663 (mmm) cc_final: 0.8190 (mmm) REVERT: C 431 LYS cc_start: 0.8698 (tppt) cc_final: 0.8446 (tppp) REVERT: C 452 ARG cc_start: 0.7782 (ttt-90) cc_final: 0.7203 (ttt90) REVERT: C 454 ARG cc_start: 0.7868 (mtt-85) cc_final: 0.7528 (ttm-80) REVERT: C 458 GLU cc_start: 0.8495 (mt-10) cc_final: 0.7954 (mt-10) REVERT: C 459 MET cc_start: 0.7391 (mpp) cc_final: 0.7045 (mpp) REVERT: C 462 ASN cc_start: 0.8961 (m110) cc_final: 0.8446 (m110) REVERT: C 465 ARG cc_start: 0.8671 (tmm160) cc_final: 0.8272 (ttp80) REVERT: C 469 VAL cc_start: 0.8586 (m) cc_final: 0.8064 (p) REVERT: C 470 ARG cc_start: 0.8951 (mtt180) cc_final: 0.8408 (mmp80) REVERT: C 477 GLU cc_start: 0.8416 (tm-30) cc_final: 0.8162 (tm-30) REVERT: C 510 GLN cc_start: 0.8382 (tp-100) cc_final: 0.7956 (tp40) REVERT: C 519 ASN cc_start: 0.7372 (m110) cc_final: 0.6897 (m110) REVERT: C 524 ILE cc_start: 0.8761 (tp) cc_final: 0.8551 (tp) REVERT: C 533 LEU cc_start: 0.7789 (mt) cc_final: 0.7535 (mm) REVERT: C 547 VAL cc_start: 0.8963 (p) cc_final: 0.8719 (m) REVERT: C 555 TYR cc_start: 0.7586 (t80) cc_final: 0.6937 (t80) REVERT: C 557 ARG cc_start: 0.6920 (mtt90) cc_final: 0.6525 (mmt-90) REVERT: C 575 LEU cc_start: 0.7578 (pt) cc_final: 0.7217 (pt) REVERT: C 582 ASN cc_start: 0.8527 (t0) cc_final: 0.8172 (t0) REVERT: C 584 TYR cc_start: 0.8708 (m-80) cc_final: 0.8247 (m-80) REVERT: C 588 GLU cc_start: 0.6524 (pp20) cc_final: 0.2644 (pm20) REVERT: C 589 THR cc_start: 0.8197 (t) cc_final: 0.6812 (m) REVERT: C 591 TYR cc_start: 0.7980 (m-80) cc_final: 0.7619 (m-80) REVERT: C 593 LYS cc_start: 0.8551 (tptt) cc_final: 0.8119 (tptp) REVERT: C 606 LEU cc_start: 0.8135 (mm) cc_final: 0.7087 (mm) REVERT: C 628 HIS cc_start: 0.7345 (m90) cc_final: 0.7089 (m90) REVERT: C 658 GLN cc_start: 0.8723 (mt0) cc_final: 0.7813 (mp10) REVERT: C 662 SER cc_start: 0.8057 (p) cc_final: 0.7698 (m) REVERT: C 678 ARG cc_start: 0.8291 (mmp80) cc_final: 0.7876 (mmp80) REVERT: C 681 MET cc_start: 0.7595 (ptp) cc_final: 0.6608 (ptp) REVERT: C 685 MET cc_start: 0.8095 (mmp) cc_final: 0.7585 (mmp) REVERT: C 704 MET cc_start: 0.8440 (ptp) cc_final: 0.8226 (pmm) REVERT: C 705 GLU cc_start: 0.7881 (mp0) cc_final: 0.7573 (pm20) REVERT: C 717 VAL cc_start: 0.8498 (t) cc_final: 0.8234 (p) REVERT: C 728 ASP cc_start: 0.7898 (t0) cc_final: 0.7542 (t70) REVERT: C 737 ASN cc_start: 0.7634 (m-40) cc_final: 0.7309 (m-40) REVERT: C 738 GLU cc_start: 0.8447 (tm-30) cc_final: 0.8071 (tm-30) REVERT: C 739 ASP cc_start: 0.7695 (p0) cc_final: 0.7467 (p0) REVERT: C 749 ASP cc_start: 0.6866 (t0) cc_final: 0.6442 (t0) REVERT: C 753 LEU cc_start: 0.8432 (mp) cc_final: 0.7990 (tt) REVERT: C 758 ARG cc_start: 0.7713 (tpt170) cc_final: 0.7424 (tpt90) REVERT: C 779 ARG cc_start: 0.8379 (tpt170) cc_final: 0.8105 (tpt90) REVERT: C 807 TRP cc_start: 0.8410 (t-100) cc_final: 0.7899 (t-100) REVERT: C 834 GLN cc_start: 0.6629 (mm110) cc_final: 0.6119 (mm110) REVERT: C 851 THR cc_start: 0.6869 (p) cc_final: 0.6624 (t) REVERT: C 859 GLU cc_start: 0.7494 (tm-30) cc_final: 0.7129 (tm-30) REVERT: C 873 ILE cc_start: 0.8167 (mt) cc_final: 0.7574 (tp) REVERT: C 914 LYS cc_start: 0.8888 (pptt) cc_final: 0.8658 (tmmt) REVERT: C 924 VAL cc_start: 0.6219 (m) cc_final: 0.5564 (t) REVERT: C 931 VAL cc_start: 0.8431 (t) cc_final: 0.8095 (m) REVERT: C 937 ASP cc_start: 0.8105 (p0) cc_final: 0.7772 (m-30) REVERT: C 947 GLU cc_start: 0.8795 (mp0) cc_final: 0.8310 (pp20) REVERT: C 948 ILE cc_start: 0.8789 (pt) cc_final: 0.8346 (tp) REVERT: C 957 LYS cc_start: 0.9096 (ptpt) cc_final: 0.8757 (ptpt) REVERT: C 958 LYS cc_start: 0.9220 (tttm) cc_final: 0.8987 (pttm) REVERT: C 959 ASP cc_start: 0.8801 (m-30) cc_final: 0.8558 (m-30) REVERT: C 960 LEU cc_start: 0.8844 (mp) cc_final: 0.8177 (pp) REVERT: C 964 LEU cc_start: 0.9115 (tp) cc_final: 0.8907 (tp) REVERT: C 974 ARG cc_start: 0.8502 (ptp90) cc_final: 0.8153 (ptm-80) REVERT: C 994 ARG cc_start: 0.7957 (ptp-170) cc_final: 0.7620 (ptp-110) REVERT: C 1019 ASP cc_start: 0.8644 (m-30) cc_final: 0.8403 (m-30) REVERT: C 1022 LYS cc_start: 0.9076 (mtpp) cc_final: 0.8348 (mtmm) REVERT: C 1023 HIS cc_start: 0.9016 (m90) cc_final: 0.8453 (m90) REVERT: C 1025 PHE cc_start: 0.8268 (t80) cc_final: 0.7909 (t80) REVERT: C 1026 GLU cc_start: 0.8795 (mm-30) cc_final: 0.8126 (mm-30) REVERT: C 1027 LYS cc_start: 0.9068 (mmtm) cc_final: 0.8414 (mttt) REVERT: C 1029 LEU cc_start: 0.8897 (tt) cc_final: 0.8678 (tt) REVERT: C 1030 GLU cc_start: 0.8886 (mt-10) cc_final: 0.8004 (mt-10) REVERT: C 1033 ARG cc_start: 0.9050 (ptt90) cc_final: 0.8626 (ptt90) REVERT: C 1034 ARG cc_start: 0.9101 (ppt170) cc_final: 0.8894 (ppt170) REVERT: C 1051 LYS cc_start: 0.7756 (mmpt) cc_final: 0.7166 (mmmt) REVERT: C 1057 LYS cc_start: 0.8724 (ttmt) cc_final: 0.8380 (mtpp) REVERT: C 1058 ARG cc_start: 0.7761 (mmt180) cc_final: 0.7073 (mmm-85) REVERT: C 1059 ARG cc_start: 0.8150 (ttm110) cc_final: 0.7918 (ttp-110) REVERT: C 1061 GLN cc_start: 0.7850 (pt0) cc_final: 0.7078 (pt0) REVERT: C 1064 ASP cc_start: 0.5850 (m-30) cc_final: 0.5050 (m-30) REVERT: C 1066 MET cc_start: 0.6647 (mmm) cc_final: 0.6224 (mmp) REVERT: C 1080 ASN cc_start: 0.8411 (p0) cc_final: 0.8051 (p0) REVERT: C 1085 MET cc_start: 0.7581 (mmp) cc_final: 0.7320 (mmm) REVERT: C 1098 LEU cc_start: 0.8149 (mm) cc_final: 0.7915 (mm) REVERT: C 1113 LEU cc_start: 0.8945 (mt) cc_final: 0.8694 (mt) REVERT: C 1119 MET cc_start: 0.8223 (mmm) cc_final: 0.7837 (mmp) REVERT: C 1140 LYS cc_start: 0.8903 (ptpt) cc_final: 0.8547 (pmtt) REVERT: C 1142 ARG cc_start: 0.8738 (ttt180) cc_final: 0.8318 (ttt180) REVERT: C 1167 GLU cc_start: 0.8779 (mp0) cc_final: 0.8073 (mp0) REVERT: C 1170 MET cc_start: 0.8723 (ppp) cc_final: 0.8456 (ppp) REVERT: C 1171 ARG cc_start: 0.8696 (ptp-110) cc_final: 0.8252 (ptp-110) REVERT: C 1177 ARG cc_start: 0.8525 (ptp-110) cc_final: 0.8164 (mtp-110) REVERT: C 1196 LYS cc_start: 0.8722 (mmtp) cc_final: 0.8332 (mttt) REVERT: C 1198 LEU cc_start: 0.8817 (mm) cc_final: 0.7531 (mm) REVERT: C 1210 ILE cc_start: 0.8591 (pt) cc_final: 0.8366 (mp) REVERT: C 1211 ARG cc_start: 0.7711 (ptt90) cc_final: 0.7241 (ptt90) REVERT: C 1213 TYR cc_start: 0.6745 (m-80) cc_final: 0.6302 (m-80) REVERT: C 1219 GLU cc_start: 0.7372 (mm-30) cc_final: 0.6999 (mm-30) REVERT: C 1227 VAL cc_start: 0.8419 (m) cc_final: 0.8115 (p) REVERT: C 1232 MET cc_start: 0.7100 (tmm) cc_final: 0.6496 (tmm) REVERT: C 1234 LYS cc_start: 0.8031 (tttp) cc_final: 0.7550 (ttpt) REVERT: C 1254 VAL cc_start: 0.8810 (p) cc_final: 0.8559 (m) REVERT: C 1257 GLN cc_start: 0.8983 (tt0) cc_final: 0.8708 (tt0) REVERT: C 1262 LYS cc_start: 0.8062 (mmtt) cc_final: 0.7822 (mmmt) REVERT: C 1269 ARG cc_start: 0.6701 (tmm-80) cc_final: 0.6285 (tmm-80) REVERT: C 1270 PHE cc_start: 0.6651 (m-10) cc_final: 0.6392 (m-10) REVERT: C 1279 GLU cc_start: 0.8639 (pt0) cc_final: 0.8067 (pp20) REVERT: C 1288 GLN cc_start: 0.8939 (tt0) cc_final: 0.8022 (mt0) REVERT: C 1301 ARG cc_start: 0.8357 (ptt-90) cc_final: 0.7527 (ptt180) REVERT: C 1303 LYS cc_start: 0.8987 (tmtt) cc_final: 0.8325 (tmtt) REVERT: C 1304 MET cc_start: 0.8170 (ppp) cc_final: 0.7526 (ppp) REVERT: C 1306 LYS cc_start: 0.8829 (mmtt) cc_final: 0.8544 (mmmt) REVERT: C 1310 ASP cc_start: 0.8255 (m-30) cc_final: 0.8052 (t70) REVERT: C 1324 ASN cc_start: 0.8905 (m110) cc_final: 0.8536 (m110) REVERT: C 1329 GLU cc_start: 0.8865 (mt-10) cc_final: 0.8391 (mt-10) REVERT: C 1338 GLU cc_start: 0.7389 (pt0) cc_final: 0.6874 (pm20) REVERT: D 18 ASP cc_start: 0.7799 (m-30) cc_final: 0.7231 (m-30) REVERT: D 21 LYS cc_start: 0.8535 (tttm) cc_final: 0.7536 (tppt) REVERT: D 40 LYS cc_start: 0.7995 (mmtm) cc_final: 0.7574 (mmtm) REVERT: D 50 LYS cc_start: 0.8875 (ttpt) cc_final: 0.8468 (tptt) REVERT: D 57 PHE cc_start: 0.8094 (m-80) cc_final: 0.7778 (m-80) REVERT: D 60 ARG cc_start: 0.8475 (ptp-170) cc_final: 0.8073 (ptp90) REVERT: D 79 LYS cc_start: 0.9111 (ptmm) cc_final: 0.8823 (pttm) REVERT: D 95 THR cc_start: 0.7408 (t) cc_final: 0.7062 (m) REVERT: D 99 ARG cc_start: 0.8687 (tpp-160) cc_final: 0.8227 (tpp80) REVERT: D 123 ARG cc_start: 0.8595 (mmt90) cc_final: 0.8268 (mmt90) REVERT: D 137 ARG cc_start: 0.8780 (mtm-85) cc_final: 0.8282 (ttm110) REVERT: D 151 MET cc_start: 0.6746 (mmp) cc_final: 0.6374 (mmp) REVERT: D 159 ILE cc_start: 0.8709 (pt) cc_final: 0.8337 (tp) REVERT: D 179 LYS cc_start: 0.5766 (mtpt) cc_final: 0.5208 (ttmm) REVERT: D 183 GLU cc_start: 0.8939 (mp0) cc_final: 0.8381 (mp0) REVERT: D 186 GLN cc_start: 0.8908 (pt0) cc_final: 0.8580 (pt0) REVERT: D 189 LEU cc_start: 0.9014 (tp) cc_final: 0.8578 (pp) REVERT: D 192 MET cc_start: 0.7501 (mmp) cc_final: 0.7298 (mmp) REVERT: D 202 ARG cc_start: 0.8690 (ptp90) cc_final: 0.8461 (ptt-90) REVERT: D 204 GLU cc_start: 0.8557 (mp0) cc_final: 0.8019 (pm20) REVERT: D 214 ARG cc_start: 0.8500 (mmt180) cc_final: 0.8045 (mtm180) REVERT: D 215 LYS cc_start: 0.8548 (mmtm) cc_final: 0.8334 (mmtt) REVERT: D 216 LYS cc_start: 0.9241 (mtpp) cc_final: 0.8812 (mmmt) REVERT: D 238 ILE cc_start: 0.8032 (mm) cc_final: 0.7611 (tp) REVERT: D 255 LEU cc_start: 0.8116 (pp) cc_final: 0.7567 (mp) REVERT: D 266 ASN cc_start: 0.8305 (m110) cc_final: 0.7792 (m110) REVERT: D 270 ARG cc_start: 0.8339 (mtp-110) cc_final: 0.7525 (mmp80) REVERT: D 273 ILE cc_start: 0.8704 (tt) cc_final: 0.8296 (tt) REVERT: D 278 ARG cc_start: 0.8374 (mtp180) cc_final: 0.8079 (mmm160) REVERT: D 280 LYS cc_start: 0.8696 (mmtm) cc_final: 0.8076 (mmmt) REVERT: D 291 ILE cc_start: 0.8673 (pt) cc_final: 0.8341 (pt) REVERT: D 294 ASN cc_start: 0.8668 (m110) cc_final: 0.8185 (m110) REVERT: D 295 GLU cc_start: 0.8788 (mm-30) cc_final: 0.8445 (mm-30) REVERT: D 298 MET cc_start: 0.8441 (mmp) cc_final: 0.7949 (mmp) REVERT: D 304 ASP cc_start: 0.8080 (m-30) cc_final: 0.7570 (m-30) REVERT: D 307 LEU cc_start: 0.8176 (tt) cc_final: 0.7880 (tt) REVERT: D 334 LYS cc_start: 0.7963 (mtpp) cc_final: 0.7518 (tptt) REVERT: D 339 ARG cc_start: 0.7860 (mtp180) cc_final: 0.7600 (mtm110) REVERT: D 361 LEU cc_start: 0.8369 (mt) cc_final: 0.7603 (pt) REVERT: D 365 GLN cc_start: 0.7801 (pm20) cc_final: 0.7575 (mp10) REVERT: D 371 LYS cc_start: 0.8467 (mttt) cc_final: 0.8098 (mtmm) REVERT: D 375 GLU cc_start: 0.8302 (tp30) cc_final: 0.7099 (tm-30) REVERT: D 378 LYS cc_start: 0.8836 (tttm) cc_final: 0.8449 (mttm) REVERT: D 395 LYS cc_start: 0.9166 (mmtt) cc_final: 0.8613 (mmmt) REVERT: D 398 LYS cc_start: 0.8971 (ttmt) cc_final: 0.8478 (pttp) REVERT: D 400 MET cc_start: 0.8875 (mtm) cc_final: 0.8201 (mtt) REVERT: D 402 GLU cc_start: 0.8381 (mm-30) cc_final: 0.8058 (mm-30) REVERT: D 414 GLU cc_start: 0.8632 (mp0) cc_final: 0.8057 (mp0) REVERT: D 416 ILE cc_start: 0.8096 (tp) cc_final: 0.7817 (tp) REVERT: D 438 GLU cc_start: 0.8074 (mt-10) cc_final: 0.7335 (mm-30) REVERT: D 465 GLN cc_start: 0.7806 (mp10) cc_final: 0.7596 (mp10) REVERT: D 475 GLU cc_start: 0.7325 (tm-30) cc_final: 0.6660 (tm-30) REVERT: D 477 GLN cc_start: 0.8610 (mt0) cc_final: 0.7910 (mm-40) REVERT: D 479 GLU cc_start: 0.8114 (pt0) cc_final: 0.7545 (pt0) REVERT: D 483 LEU cc_start: 0.8553 (mm) cc_final: 0.7563 (tp) REVERT: D 484 MET cc_start: 0.6922 (pmm) cc_final: 0.6477 (pmm) REVERT: D 485 MET cc_start: 0.7607 (tpt) cc_final: 0.7243 (mmm) REVERT: D 491 LEU cc_start: 0.7709 (mt) cc_final: 0.6810 (tp) REVERT: D 510 LEU cc_start: 0.8857 (mm) cc_final: 0.8610 (mm) REVERT: D 532 GLU cc_start: 0.8388 (mm-30) cc_final: 0.7723 (mm-30) REVERT: D 536 LEU cc_start: 0.9123 (mm) cc_final: 0.8792 (mm) REVERT: D 545 HIS cc_start: 0.8170 (p90) cc_final: 0.7789 (p90) REVERT: D 570 LYS cc_start: 0.8465 (mptt) cc_final: 0.8194 (mptt) REVERT: D 580 TRP cc_start: 0.8104 (t-100) cc_final: 0.7800 (t-100) REVERT: D 589 TYR cc_start: 0.8123 (t80) cc_final: 0.7171 (t80) REVERT: D 592 VAL cc_start: 0.8396 (t) cc_final: 0.7994 (p) REVERT: D 601 ILE cc_start: 0.9073 (pt) cc_final: 0.8733 (tp) REVERT: D 604 MET cc_start: 0.8278 (tmm) cc_final: 0.7901 (tmm) REVERT: D 608 CYS cc_start: 0.8874 (m) cc_final: 0.8213 (m) REVERT: D 614 LEU cc_start: 0.8427 (mt) cc_final: 0.7888 (tp) REVERT: D 625 MET cc_start: 0.8165 (mtt) cc_final: 0.7483 (ttm) REVERT: D 626 TYR cc_start: 0.7905 (m-10) cc_final: 0.7593 (m-80) REVERT: D 629 PHE cc_start: 0.8246 (m-80) cc_final: 0.7051 (m-80) REVERT: D 634 ARG cc_start: 0.7849 (mmm160) cc_final: 0.7302 (mmm160) REVERT: D 644 MET cc_start: 0.7353 (mpp) cc_final: 0.6893 (mpp) REVERT: D 648 GLU cc_start: 0.8337 (pm20) cc_final: 0.8083 (pm20) REVERT: D 658 GLU cc_start: 0.8458 (tt0) cc_final: 0.8110 (tt0) REVERT: D 660 GLU cc_start: 0.8930 (tp30) cc_final: 0.8475 (tp30) REVERT: D 665 GLN cc_start: 0.8096 (tp-100) cc_final: 0.7810 (tm-30) REVERT: D 666 GLU cc_start: 0.8726 (mt-10) cc_final: 0.8105 (mt-10) REVERT: D 668 PHE cc_start: 0.8154 (t80) cc_final: 0.7776 (t80) REVERT: D 677 GLU cc_start: 0.9010 (mp0) cc_final: 0.8671 (mp0) REVERT: D 692 ARG cc_start: 0.8994 (ttp-170) cc_final: 0.8545 (mtm110) REVERT: D 695 LYS cc_start: 0.8694 (mmtt) cc_final: 0.8205 (pttt) REVERT: D 702 GLN cc_start: 0.7846 (pp30) cc_final: 0.7541 (pp30) REVERT: D 723 TYR cc_start: 0.8516 (t80) cc_final: 0.8298 (t80) REVERT: D 725 MET cc_start: 0.8452 (mtm) cc_final: 0.8164 (mtm) REVERT: D 731 ARG cc_start: 0.7337 (mmm160) cc_final: 0.6911 (mmm160) REVERT: D 738 ARG cc_start: 0.8590 (ttm110) cc_final: 0.7947 (ttm110) REVERT: D 739 GLN cc_start: 0.8862 (mt0) cc_final: 0.8605 (mt0) REVERT: D 743 MET cc_start: 0.6777 (ppp) cc_final: 0.6543 (ppp) REVERT: D 771 GLN cc_start: 0.8600 (mt0) cc_final: 0.7977 (mt0) REVERT: D 772 TYR cc_start: 0.7982 (t80) cc_final: 0.7427 (t80) REVERT: D 781 LYS cc_start: 0.9080 (ttmm) cc_final: 0.8813 (ttmm) REVERT: D 789 LYS cc_start: 0.8476 (ptmm) cc_final: 0.7544 (ttpp) REVERT: D 798 ARG cc_start: 0.8380 (ttt-90) cc_final: 0.8116 (tpt-90) REVERT: D 800 LEU cc_start: 0.8750 (mt) cc_final: 0.8529 (mp) REVERT: D 805 GLN cc_start: 0.7577 (pp30) cc_final: 0.7065 (pp30) REVERT: D 833 GLU cc_start: 0.7318 (tp30) cc_final: 0.7028 (tp30) REVERT: D 842 ARG cc_start: 0.8209 (mtt180) cc_final: 0.7678 (mtt180) REVERT: D 869 CYS cc_start: 0.8382 (t) cc_final: 0.7951 (t) REVERT: D 872 LEU cc_start: 0.8931 (tt) cc_final: 0.8602 (mt) REVERT: D 897 HIS cc_start: 0.7496 (m90) cc_final: 0.7086 (m90) REVERT: D 921 GLN cc_start: 0.8285 (mt0) cc_final: 0.7727 (tt0) REVERT: D 922 SER cc_start: 0.8602 (m) cc_final: 0.8387 (p) REVERT: D 925 GLU cc_start: 0.8111 (tt0) cc_final: 0.7577 (tp30) REVERT: D 928 THR cc_start: 0.8488 (t) cc_final: 0.8000 (t) REVERT: D 929 GLN cc_start: 0.8176 (mp10) cc_final: 0.7851 (mp10) REVERT: D 932 MET cc_start: 0.6474 (ppp) cc_final: 0.6171 (ppp) REVERT: D 950 ILE cc_start: 0.7954 (mt) cc_final: 0.7597 (mm) REVERT: D 979 ASN cc_start: 0.8751 (m-40) cc_final: 0.8533 (p0) REVERT: D 990 ARG cc_start: 0.8142 (ptp-170) cc_final: 0.7655 (ttp-110) REVERT: D 992 LYS cc_start: 0.8447 (mmmt) cc_final: 0.7926 (ptmt) REVERT: D 1100 PHE cc_start: 0.7028 (m-10) cc_final: 0.6803 (m-10) REVERT: D 1148 ARG cc_start: 0.6426 (ttm-80) cc_final: 0.5672 (mtp-110) REVERT: D 1189 MET cc_start: 0.7806 (tmm) cc_final: 0.7449 (tmm) REVERT: D 1196 LEU cc_start: 0.8909 (tp) cc_final: 0.8498 (pp) REVERT: D 1221 LEU cc_start: 0.8592 (tp) cc_final: 0.8115 (pp) REVERT: D 1231 ARG cc_start: 0.8457 (ppt170) cc_final: 0.7467 (ttp80) REVERT: D 1235 ASN cc_start: 0.8182 (m110) cc_final: 0.7621 (m-40) REVERT: D 1238 GLN cc_start: 0.8253 (tp40) cc_final: 0.7643 (tp40) REVERT: D 1242 ARG cc_start: 0.7357 (ptp90) cc_final: 0.6890 (ttp80) REVERT: D 1247 LYS cc_start: 0.8197 (tmtt) cc_final: 0.7712 (tptt) REVERT: D 1249 ASN cc_start: 0.8578 (t0) cc_final: 0.8187 (t0) REVERT: D 1252 HIS cc_start: 0.8263 (m-70) cc_final: 0.7900 (m90) REVERT: D 1268 ASN cc_start: 0.8011 (m110) cc_final: 0.7680 (p0) REVERT: D 1274 PHE cc_start: 0.8172 (m-80) cc_final: 0.7689 (m-80) REVERT: D 1281 GLU cc_start: 0.8288 (tm-30) cc_final: 0.7729 (tm-30) REVERT: D 1283 SER cc_start: 0.8800 (t) cc_final: 0.8019 (p) REVERT: D 1284 ARG cc_start: 0.9007 (ttp80) cc_final: 0.8481 (ttp80) REVERT: D 1285 VAL cc_start: 0.9052 (m) cc_final: 0.8662 (m) REVERT: D 1298 VAL cc_start: 0.7915 (m) cc_final: 0.7447 (p) REVERT: D 1309 ILE cc_start: 0.8058 (pt) cc_final: 0.7744 (mt) REVERT: D 1310 THR cc_start: 0.8480 (p) cc_final: 0.8019 (p) REVERT: D 1311 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8402 (mmmt) REVERT: D 1314 LEU cc_start: 0.8687 (mt) cc_final: 0.8322 (mt) REVERT: D 1337 VAL cc_start: 0.8891 (m) cc_final: 0.8662 (m) REVERT: D 1351 VAL cc_start: 0.8262 (t) cc_final: 0.7767 (t) REVERT: E 15 ASN cc_start: 0.8201 (t0) cc_final: 0.7696 (t0) REVERT: E 19 LEU cc_start: 0.8478 (mm) cc_final: 0.8026 (mm) REVERT: E 72 GLN cc_start: 0.8616 (tm-30) cc_final: 0.8240 (tm-30) REVERT: G 13 GLN cc_start: 0.7934 (pp30) cc_final: 0.7438 (pp30) REVERT: G 27 ARG cc_start: 0.8750 (ptp90) cc_final: 0.8464 (ptt-90) REVERT: G 81 HIS cc_start: 0.8360 (p-80) cc_final: 0.8052 (p90) REVERT: G 106 LYS cc_start: 0.9194 (tptt) cc_final: 0.8902 (tptt) REVERT: G 108 VAL cc_start: 0.9027 (t) cc_final: 0.8526 (t) REVERT: G 111 ILE cc_start: 0.9026 (tp) cc_final: 0.8747 (tp) REVERT: G 112 MET cc_start: 0.8865 (mmp) cc_final: 0.8614 (mmt) outliers start: 1 outliers final: 0 residues processed: 1083 average time/residue: 0.2133 time to fit residues: 340.2469 Evaluate side-chains 1009 residues out of total 2819 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1009 time to evaluate : 1.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 335 random chunks: chunk 311 optimal weight: 2.9990 chunk 97 optimal weight: 0.9990 chunk 300 optimal weight: 3.9990 chunk 2 optimal weight: 3.9990 chunk 195 optimal weight: 0.9990 chunk 206 optimal weight: 0.5980 chunk 185 optimal weight: 2.9990 chunk 183 optimal weight: 0.4980 chunk 99 optimal weight: 2.9990 chunk 144 optimal weight: 0.8980 chunk 6 optimal weight: 4.9990 overall best weight: 0.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 HIS A 84 ASN B 23 HIS B 66 HIS ** C 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 554 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 568 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 752 ASN ** D 865 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1366 HIS ** E 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 33 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3695 r_free = 0.3695 target = 0.113152 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.087751 restraints weight = 70505.866| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3366 r_free = 0.3366 target = 0.091662 restraints weight = 40534.782| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.094419 restraints weight = 26654.828| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3441 r_free = 0.3441 target = 0.096419 restraints weight = 19125.804| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.097843 restraints weight = 14623.801| |-----------------------------------------------------------------------------| r_work (final): 0.3457 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7457 moved from start: 0.6017 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 28014 Z= 0.140 Angle : 0.729 13.980 38147 Z= 0.378 Chirality : 0.045 0.198 4351 Planarity : 0.005 0.078 4731 Dihedral : 15.159 133.295 4488 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 14.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 0.00 % Allowed : 0.50 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.74 % 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: -0.82 (0.15), residues: 3285 helix: 0.32 (0.16), residues: 1107 sheet: -0.56 (0.27), residues: 411 loop : -1.08 (0.15), residues: 1767 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG C 10 TYR 0.024 0.001 TYR C 652 PHE 0.034 0.002 PHE D 629 TRP 0.052 0.003 TRP D 686 HIS 0.014 0.001 HIS D1366 Details of bonding type rmsd covalent geometry : bond 0.00308 (28008) covalent geometry : angle 0.72796 (38141) hydrogen bonds : bond 0.04126 ( 1123) hydrogen bonds : angle 5.06537 ( 3062) metal coordination : bond 0.00495 ( 6) metal coordination : angle 3.35357 ( 6) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6702.35 seconds wall clock time: 115 minutes 39.51 seconds (6939.51 seconds total)