data_1f94-assembly-1 # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num _atom_site.pdbe_label_seq_id _atom_site.orig_label_asym_id _atom_site.orig_auth_asym_id ATOM 1 N N . MET A 1 1 ? -2.497 8.268 11.475 1.0 25.14 ? 1 MET A N 1 1 . A ATOM 2 C CA . MET A 1 1 ? -1.263 8.373 10.675 1.0 22.19 ? 1 MET A CA 1 1 . A ATOM 3 C C . MET A 1 1 ? -0.130 8.898 11.579 1.0 20.04 ? 1 MET A C 1 1 . A ATOM 4 O O . MET A 1 1 ? -0.408 9.666 12.497 1.0 20.64 ? 1 MET A O 1 1 . A ATOM 5 C CB . MET A 1 1 ? -1.549 9.374 9.552 1.0 25.6 ? 1 MET A CB 1 1 . A ATOM 6 C CG . MET A 1 1 ? -0.457 9.549 8.556 1.0 28.65 ? 1 MET A CG 1 1 . A ATOM 7 S SD . MET A 1 1 ? -0.855 10.509 7.116 1.0 27.02 ? 1 MET A SD 1 1 . A ATOM 8 C CE . MET A 1 1 ? -0.129 12.071 7.532 1.0 35.38 ? 1 MET A CE 1 1 . A ATOM 9 N N . GLU A 1 2 ? 1.084 8.494 11.228 1.0 19.42 ? 2 GLU A N 1 2 . A ATOM 10 C CA . GLU A 1 2 ? 2.286 8.987 11.849 1.0 19.29 ? 2 GLU A CA 1 2 . A ATOM 11 C C . GLU A 1 2 ? 3.173 9.569 10.773 1.0 17.67 ? 2 GLU A C 1 2 . A ATOM 12 O O . GLU A 1 2 ? 3.097 9.221 9.613 1.0 18.54 ? 2 GLU A O 1 2 . A ATOM 13 C CB . GLU A 1 2 ? 3.069 7.858 12.557 1.0 21.68 ? 2 GLU A CB 1 2 . A ATOM 14 C CG . GLU A 1 2 ? 2.322 7.238 13.756 1.0 23.25 ? 2 GLU A CG 1 2 . A ATOM 15 C CD . GLU A 1 2 ? 3.122 6.045 14.339 1.0 30.98 ? 2 GLU A CD 1 2 . A ATOM 16 O OE1 . GLU A 1 2 ? 3.830 5.317 13.571 1.0 33.96 ? 2 GLU A OE1 1 2 . A ATOM 17 O OE2 . GLU A 1 2 ? 3.081 5.844 15.551 1.0 48.39 ? 2 GLU A OE2 1 2 . A ATOM 18 N N . CYS A 1 3 ? 4.079 10.459 11.195 1.0 17.65 ? 3 CYS A N 1 3 . A ATOM 19 C CA . CYS A 1 3 ? 5.143 10.963 10.387 1.0 17.16 ? 3 CYS A CA 1 3 . A ATOM 20 C C . CYS A 1 3 ? 6.461 10.811 11.145 1.0 16.99 ? 3 CYS A C 1 3 . A ATOM 21 O O . CYS A 1 3 ? 6.476 10.637 12.355 1.0 17.71 ? 3 CYS A O 1 3 . A ATOM 22 C CB . CYS A 1 3 ? 4.961 12.480 10.095 1.0 17.05 ? 3 CYS A CB 1 3 . A ATOM 23 S SG . CYS A 1 3 ? 3.438 12.865 9.214 1.0 17.61 ? 3 CYS A SG 1 3 . A ATOM 24 H H . CYS A 1 3 ? 4.016 10.745 12.004 1.0 21.18 ? 3 CYS A H 1 3 . A ATOM 25 H HA . CYS A 1 3 ? 5.185 10.464 9.544 1.0 20.59 ? 3 CYS A HA 1 3 . A ATOM 26 H HB2 . CYS A 1 3 ? 4.968 12.964 10.935 1.0 20.46 ? 3 CYS A HB2 1 3 . A ATOM 27 H HB3 . CYS A 1 3 ? 5.714 12.791 9.569 1.0 20.46 ? 3 CYS A HB3 1 3 . A ATOM 28 N N . TYR A 1 4 ? 7.559 10.892 10.410 1.0 16.54 ? 4 TYR A N 1 4 . A ATOM 29 C CA . TYR A 1 4 ? 8.872 10.999 11.049 1.0 16.84 ? 4 TYR A CA 1 4 . A ATOM 30 C C . TYR A 1 4 ? 9.083 12.394 11.581 1.0 16.22 ? 4 TYR A C 1 4 . A ATOM 31 O O . TYR A 1 4 ? 8.538 13.395 11.086 1.0 16.33 ? 4 TYR A O 1 4 . A ATOM 32 C CB . TYR A 1 4 ? 10.003 10.610 10.080 1.0 17.52 ? 4 TYR A CB 1 4 . A ATOM 33 C CG . TYR A 1 4 ? 9.986 9.163 9.737 1.0 18.16 ? 4 TYR A CG 1 4 . A ATOM 34 C CD1 . TYR A 1 4 ? 9.677 8.683 8.456 1.0 18.18 ? 4 TYR A CD1 1 4 . A ATOM 35 C CD2 . TYR A 1 4 ? 10.281 8.195 10.725 1.0 18.58 ? 4 TYR A CD2 1 4 . A ATOM 36 C CE1 . TYR A 1 4 ? 9.684 7.331 8.197 1.0 19.62 ? 4 TYR A CE1 1 4 . A ATOM 37 C CE2 . TYR A 1 4 ? 10.294 6.861 10.487 1.0 20.35 ? 4 TYR A CE2 1 4 . A ATOM 38 C CZ . TYR A 1 4 ? 9.977 6.412 9.192 1.0 19.37 ? 4 TYR A CZ 1 4 . A ATOM 39 O OH . TYR A 1 4 ? 9.968 5.086 8.918 1.0 22.25 ? 4 TYR A OH 1 4 . A ATOM 40 H H . TYR A 1 4 ? 7.500 10.881 9.552 1.0 19.85 ? 4 TYR A H 1 4 . A ATOM 41 H HA . TYR A 1 4 ? 8.894 10.378 11.807 1.0 20.21 ? 4 TYR A HA 1 4 . A ATOM 42 H HB2 . TYR A 1 4 ? 9.916 11.130 9.266 1.0 21.03 ? 4 TYR A HB2 1 4 . A ATOM 43 H HB3 . TYR A 1 4 ? 10.857 10.831 10.483 1.0 21.03 ? 4 TYR A HB3 1 4 . A ATOM 44 H HD1 . TYR A 1 4 ? 9.467 9.283 7.777 1.0 21.82 ? 4 TYR A HD1 1 4 . A ATOM 45 H HD2 . TYR A 1 4 ? 10.478 8.491 11.585 1.0 22.3 ? 4 TYR A HD2 1 4 . A ATOM 46 H HE1 . TYR A 1 4 ? 9.489 7.029 7.339 1.0 23.54 ? 4 TYR A HE1 1 4 . A ATOM 47 H HE2 . TYR A 1 4 ? 10.506 6.259 11.162 1.0 24.43 ? 4 TYR A HE2 1 4 . A ATOM 48 H HH . TYR A 1 4 ? 10.159 4.666 9.595 1.0 33.38 ? 4 TYR A HH 1 4 . A ATOM 49 N N . ARG A 1 5 ? 9.934 12.475 12.613 1.0 16.83 ? 5 ARG A N 1 5 . A ATOM 50 C CA . ARG A 1 5 ? 10.420 13.714 13.164 1.0 16.97 ? 5 ARG A CA 1 5 . A ATOM 51 C C . ARG A 1 5 ? 11.885 13.507 13.574 1.0 16.77 ? 5 ARG A C 1 5 . A ATOM 52 O O . ARG A 1 5 ? 12.358 12.365 13.695 1.0 17.42 ? 5 ARG A O 1 5 . A ATOM 53 C CB . ARG A 1 5 ? 9.578 14.301 14.277 1.0 19.09 ? 5 ARG A CB 1 5 . A ATOM 54 C CG . ARG A 1 5 ? 9.652 13.584 15.568 1.0 21.6 ? 5 ARG A CG 1 5 . A ATOM 55 C CD . ARG A 1 5 ? 8.911 14.246 16.720 1.0 23.31 ? 5 ARG A CD 1 5 . A ATOM 56 N NE . ARG A 1 5 ? 9.320 13.623 17.978 1.0 27.09 ? 5 ARG A NE 1 5 . A ATOM 57 C CZ . ARG A 1 5 ? 10.393 13.949 18.720 1.0 26.75 ? 5 ARG A CZ 1 5 . A ATOM 58 N NH1 . ARG A 1 5 ? 11.239 14.926 18.426 1.0 29.57 ? 5 ARG A NH1 1 5 . A ATOM 59 N NH2 . ARG A 1 5 ? 10.583 13.250 19.826 1.0 31.91 ? 5 ARG A NH2 1 5 . A ATOM 60 H H . ARG A 1 5 ? 10.208 11.741 12.968 1.0 20.2 ? 5 ARG A H 1 5 . A ATOM 61 H HA . ARG A 1 5 ? 10.421 14.368 12.434 1.0 20.37 ? 5 ARG A HA 1 5 . A ATOM 62 H HB2 . ARG A 1 5 ? 9.854 15.220 14.419 1.0 22.91 ? 5 ARG A HB2 1 5 . A ATOM 63 H HB3 . ARG A 1 5 ? 8.653 14.316 13.986 1.0 22.91 ? 5 ARG A HB3 1 5 . A ATOM 64 H HG2 . ARG A 1 5 ? 9.293 12.691 15.444 1.0 25.92 ? 5 ARG A HG2 1 5 . A ATOM 65 H HG3 . ARG A 1 5 ? 10.585 13.492 15.815 1.0 25.92 ? 5 ARG A HG3 1 5 . A ATOM 66 H HD2 . ARG A 1 5 ? 9.115 15.194 16.741 1.0 27.97 ? 5 ARG A HD2 1 5 . A ATOM 67 H HD3 . ARG A 1 5 ? 7.955 14.143 16.598 1.0 27.97 ? 5 ARG A HD3 1 5 . A ATOM 68 H HE . ARG A 1 5 ? 8.825 12.985 18.273 1.0 32.51 ? 5 ARG A HE 1 5 . A ATOM 69 H HH11 . ARG A 1 5 ? 11.899 15.095 18.951 1.0 35.48 ? 5 ARG A HH11 1 5 . A ATOM 70 H HH12 . ARG A 1 5 ? 11.129 15.390 17.710 1.0 35.48 ? 5 ARG A HH12 1 5 . A ATOM 71 H HH21 . ARG A 1 5 ? 11.248 13.432 20.341 1.0 38.29 ? 5 ARG A HH21 1 5 . A ATOM 72 H HH22 . ARG A 1 5 ? 10.043 12.613 20.031 1.0 38.29 ? 5 ARG A HH22 1 5 . A ATOM 73 N N . CYS A 1 6 ? 12.566 14.612 13.812 1.0 17.14 ? 6 CYS A N 1 6 . A ATOM 74 C CA . CYS A 1 6 ? 13.974 14.596 14.138 1.0 17.68 ? 6 CYS A CA 1 6 . A ATOM 75 C C . CYS A 1 6 ? 14.254 15.023 15.585 1.0 17.79 ? 6 CYS A C 1 6 . A ATOM 76 O O . CYS A 1 6 ? 13.669 15.933 16.133 1.0 19.33 ? 6 CYS A O 1 6 . A ATOM 77 C CB . CYS A 1 6 ? 14.756 15.530 13.190 1.0 18.56 ? 6 CYS A CB 1 6 . A ATOM 78 S SG . CYS A 1 6 ? 14.533 15.196 11.434 1.0 19.99 ? 6 CYS A SG 1 6 . A ATOM 79 H H . CYS A 1 6 ? 12.158 15.368 13.770 1.0 20.56 ? 6 CYS A H 1 6 . A ATOM 80 H HA . CYS A 1 6 ? 14.308 13.683 14.016 1.0 21.21 ? 6 CYS A HA 1 6 . A ATOM 81 H HB2 . CYS A 1 6 ? 14.485 16.445 13.366 1.0 22.27 ? 6 CYS A HB2 1 6 . A ATOM 82 H HB3 . CYS A 1 6 ? 15.701 15.460 13.399 1.0 22.27 ? 6 CYS A HB3 1 6 . A ATOM 83 N N . GLY A 1 7 ? 15.245 14.355 16.150 1.0 17.84 ? 7 GLY A N 1 7 . A ATOM 84 C CA . GLY A 1 7 ? 15.803 14.724 17.440 1.0 18.21 ? 7 GLY A CA 1 7 . A ATOM 85 C C . GLY A 1 7 ? 17.308 14.487 17.393 1.0 17.36 ? 7 GLY A C 1 7 . A ATOM 86 O O . GLY A 1 7 ? 17.896 14.190 16.365 1.0 18.23 ? 7 GLY A O 1 7 . A ATOM 87 H H . GLY A 1 7 ? 15.572 13.675 15.738 1.0 21.4 ? 7 GLY A H 1 7 . A ATOM 88 H HA2 . GLY A 1 7 ? 15.619 15.658 17.627 1.0 21.85 ? 7 GLY A HA2 1 7 . A ATOM 89 H HA3 . GLY A 1 7 ? 15.403 14.187 18.141 1.0 21.85 ? 7 GLY A HA3 1 7 . A ATOM 90 N N . VAL A 1 8 ? 17.948 14.570 18.546 1.0 18.49 ? 8 VAL A N 1 8 . A ATOM 91 C CA . VAL A 1 8 ? 19.418 14.359 18.623 1.0 18.66 ? 8 VAL A CA 1 8 . A ATOM 92 C C . VAL A 1 8 ? 19.816 13.038 18.087 1.0 18.45 ? 8 VAL A C 1 8 . A ATOM 93 O O . VAL A 1 8 ? 20.923 12.883 17.605 1.0 19.63 ? 8 VAL A O 1 8 . A ATOM 94 C CB . VAL A 1 8 ? 19.895 14.557 20.108 1.0 20.63 ? 8 VAL A CB 1 8 . A ATOM 95 C CG1 . VAL A 1 8 ? 19.436 13.451 20.990 1.0 20.16 ? 8 VAL A CG1 1 8 . A ATOM 96 C CG2 . VAL A 1 8 ? 21.380 14.721 20.071 1.0 22.2 ? 8 VAL A CG2 1 8 . A ATOM 97 H H . VAL A 1 8 ? 17.508 14.749 19.262 1.0 22.19 ? 8 VAL A H 1 8 . A ATOM 98 H HA . VAL A 1 8 ? 19.850 15.047 18.076 1.0 22.39 ? 8 VAL A HA 1 8 . A ATOM 99 H HB . VAL A 1 8 ? 19.506 15.392 20.442 1.0 24.75 ? 8 VAL A HB 1 8 . A ATOM 100 H HG11 . VAL A 1 8 ? 18.479 13.382 20.944 1.0 30.25 ? 8 VAL A HG11 1 8 . A ATOM 101 H HG12 . VAL A 1 8 ? 19.701 13.633 21.895 1.0 30.25 ? 8 VAL A HG12 1 8 . A ATOM 102 H HG13 . VAL A 1 8 ? 19.831 12.626 20.700 1.0 30.25 ? 8 VAL A HG13 1 8 . A ATOM 103 H HG21 . VAL A 1 8 ? 21.606 15.460 19.501 1.0 33.3 ? 8 VAL A HG21 1 8 . A ATOM 104 H HG22 . VAL A 1 8 ? 21.782 13.919 19.731 1.0 33.3 ? 8 VAL A HG22 1 8 . A ATOM 105 H HG23 . VAL A 1 8 ? 21.705 14.891 20.958 1.0 33.3 ? 8 VAL A HG23 1 8 . A ATOM 106 N N . SER A 1 9 ? 18.930 12.024 18.170 1.0 17.58 ? 9 SER A N 1 9 . A ATOM 107 C CA . SER A 1 9 ? 19.256 10.662 17.751 1.0 18.17 ? 9 SER A CA 1 9 . A ATOM 108 C C . SER A 1 9 ? 19.030 10.421 16.273 1.0 17.77 ? 9 SER A C 1 9 . A ATOM 109 O O . SER A 1 9 ? 19.382 9.337 15.791 1.0 19.46 ? 9 SER A O 1 9 . A ATOM 110 C CB . SER A 1 9 ? 18.513 9.635 18.570 1.0 18.01 ? 9 SER A CB 1 9 . A ATOM 111 O OG . SER A 1 9 ? 17.118 9.686 18.242 1.0 18.51 ? 9 SER A OG 1 9 . A ATOM 112 H H . SER A 1 9 ? 18.145 12.185 18.481 1.0 21.1 ? 9 SER A H 1 9 . A ATOM 113 H HA . SER A 1 9 ? 20.211 10.530 17.922 1.0 21.81 ? 9 SER A HA 1 9 . A ATOM 114 H HB2 . SER A 1 9 ? 18.863 8.750 18.382 1.0 21.61 ? 9 SER A HB2 1 9 . A ATOM 115 H HB3 . SER A 1 9 ? 18.636 9.816 19.515 1.0 21.61 ? 9 SER A HB3 1 9 . A ATOM 116 H HG . SER A 1 9 ? 16.820 10.427 18.430 1.0 27.76 ? 9 SER A HG 1 9 . A ATOM 117 N N . GLY A 1 10 ? 18.480 11.411 15.551 1.0 17.67 ? 10 GLY A N 1 10 . A ATOM 118 C CA . GLY A 1 10 ? 18.220 11.255 14.116 1.0 18.49 ? 10 GLY A CA 1 10 . A ATOM 119 C C . GLY A 1 10 ? 16.799 11.540 13.778 1.0 17.38 ? 10 GLY A C 1 10 . A ATOM 120 O O . GLY A 1 10 ? 16.011 12.030 14.611 1.0 17.84 ? 10 GLY A O 1 10 . A ATOM 121 H H . GLY A 1 10 ? 18.277 12.152 15.938 1.0 21.2 ? 10 GLY A H 1 10 . A ATOM 122 H HA2 . GLY A 1 10 ? 18.794 11.858 13.619 1.0 22.18 ? 10 GLY A HA2 1 10 . A ATOM 123 H HA3 . GLY A 1 10 ? 18.436 10.348 13.849 1.0 22.18 ? 10 GLY A HA3 1 10 . A ATOM 124 N N . CYS A 1 11 ? 16.419 11.184 12.556 1.0 17.88 ? 11 CYS A N 1 11 . A ATOM 125 C CA . CYS A 1 11 ? 15.121 11.534 11.972 1.0 17.56 ? 11 CYS A CA 1 11 . A ATOM 126 C C . CYS A 1 11 ? 14.218 10.306 11.758 1.0 17.32 ? 11 CYS A C 1 11 . A ATOM 127 O O . CYS A 1 11 ? 13.316 10.313 10.965 1.0 18.68 ? 11 CYS A O 1 11 . A ATOM 128 C CB . CYS A 1 11 ? 15.283 12.323 10.692 1.0 18.91 ? 11 CYS A CB 1 11 . A ATOM 129 S SG . CYS A 1 11 ? 16.054 13.921 10.892 1.0 20.25 ? 11 CYS A SG 1 11 . A ATOM 130 H H . CYS A 1 11 ? 16.966 10.723 12.079 1.0 21.46 ? 11 CYS A H 1 11 . A ATOM 131 H HA . CYS A 1 11 ? 14.666 12.117 12.614 1.0 21.07 ? 11 CYS A HA 1 11 . A ATOM 132 H HB2 . CYS A 1 11 ? 15.813 11.800 10.071 1.0 22.7 ? 11 CYS A HB2 1 11 . A ATOM 133 H HB3 . CYS A 1 11 ? 14.407 12.450 10.295 1.0 22.7 ? 11 CYS A HB3 1 11 . A ATOM 134 N N . HIS A 1 12 ? 14.463 9.284 12.575 1.0 17.78 ? 12 HIS A N 1 12 . A ATOM 135 C CA . HIS A 1 12 ? 13.687 8.051 12.547 1.0 17.7 ? 12 HIS A CA 1 12 . A ATOM 136 C C . HIS A 1 12 ? 12.609 8.021 13.637 1.0 17.59 ? 12 HIS A C 1 12 . A ATOM 137 O O . HIS A 1 12 ? 11.942 7.002 13.795 1.0 18.68 ? 12 HIS A O 1 12 . A ATOM 138 C CB . HIS A 1 12 ? 14.579 6.833 12.774 1.0 18.53 ? 12 HIS A CB 1 12 . A ATOM 139 C CG . HIS A 1 12 ? 15.253 6.898 14.125 1.0 18.45 ? 12 HIS A CG 1 12 . A ATOM 140 N ND1 . HIS A 1 12 ? 16.425 7.582 14.329 1.0 19.79 ? 12 HIS A ND1 1 12 . A ATOM 141 C CD2 . HIS A 1 12 ? 14.871 6.390 15.312 1.0 19.06 ? 12 HIS A CD2 1 12 . A ATOM 142 C CE1 . HIS A 1 12 ? 16.736 7.467 15.585 1.0 20.38 ? 12 HIS A CE1 1 12 . A ATOM 143 N NE2 . HIS A 1 12 ? 15.796 6.740 16.246 1.0 19.4 ? 12 HIS A NE2 1 12 . A ATOM 144 H H . HIS A 1 12 ? 15.106 9.355 13.142 1.0 21.33 ? 12 HIS A H 1 12 . A ATOM 145 H HA . HIS A 1 12 ? 13.255 7.969 11.671 1.0 21.24 ? 12 HIS A HA 1 12 . A ATOM 146 H HB2 . HIS A 1 12 ? 14.043 6.027 12.718 1.0 22.23 ? 12 HIS A HB2 1 12 . A ATOM 147 H HB3 . HIS A 1 12 ? 15.254 6.793 12.078 1.0 22.23 ? 12 HIS A HB3 1 12 . A ATOM 148 H HD1 . HIS A 1 12 ? 16.873 8.010 13.733 1.0 23.74 ? 12 HIS A HD1 1 12 . A ATOM 149 H HD2 . HIS A 1 12 ? 14.106 5.886 15.466 1.0 22.87 ? 12 HIS A HD2 1 12 . A ATOM 150 H HE1 . HIS A 1 12 ? 17.496 7.832 15.977 1.0 24.45 ? 12 HIS A HE1 1 12 . A ATOM 151 N N . LEU A 1 13 ? 12.452 9.118 14.397 1.0 17.49 ? 13 LEU A N 1 13 . A ATOM 152 C CA . LEU A 1 13 ? 11.457 9.168 15.426 1.0 17.1 ? 13 LEU A CA 1 13 . A ATOM 153 C C . LEU A 1 13 ? 10.060 9.224 14.799 1.0 17.97 ? 13 LEU A C 1 13 . A ATOM 154 O O . LEU A 1 13 ? 9.921 9.859 13.759 1.0 19.81 ? 13 LEU A O 1 13 . A ATOM 155 C CB . LEU A 1 13 ? 11.671 10.398 16.323 1.0 18.02 ? 13 LEU A CB 1 13 . A ATOM 156 C CG . LEU A 1 13 ? 13.061 10.537 16.890 1.0 19.14 ? 13 LEU A CG 1 13 . A ATOM 157 C CD1 . LEU A 1 13 ? 13.168 11.792 17.737 1.0 21.3 ? 13 LEU A CD1 1 13 . A ATOM 158 C CD2 . LEU A 1 13 ? 13.479 9.334 17.719 1.0 22.68 ? 13 LEU A CD2 1 13 . A ATOM 159 H H . LEU A 1 13 ? 12.957 9.801 14.263 1.0 20.99 ? 13 LEU A H 1 13 . A ATOM 160 H HA . LEU A 1 13 ? 11.527 8.359 15.974 1.0 20.52 ? 13 LEU A HA 1 13 . A ATOM 161 H HB2 . LEU A 1 13 ? 11.467 11.195 15.809 1.0 21.62 ? 13 LEU A HB2 1 13 . A ATOM 162 H HB3 . LEU A 1 13 ? 11.040 10.356 17.059 1.0 21.62 ? 13 LEU A HB3 1 13 . A ATOM 163 H HG . LEU A 1 13 ? 13.687 10.622 16.141 1.0 22.97 ? 13 LEU A HG 1 13 . A ATOM 164 H HD11 . LEU A 1 13 ? 12.912 12.554 17.212 1.0 31.94 ? 13 LEU A HD11 1 13 . A ATOM 165 H HD12 . LEU A 1 13 ? 14.073 11.899 18.037 1.0 31.94 ? 13 LEU A HD12 1 13 . A ATOM 166 H HD13 . LEU A 1 13 ? 12.585 11.716 18.496 1.0 31.94 ? 13 LEU A HD13 1 13 . A ATOM 167 H HD21 . LEU A 1 13 ? 14.379 9.456 18.030 1.0 34.02 ? 13 LEU A HD21 1 13 . A ATOM 168 H HD22 . LEU A 1 13 ? 13.431 8.541 17.179 1.0 34.02 ? 13 LEU A HD22 1 13 . A ATOM 169 H HD23 . LEU A 1 13 ? 12.890 9.244 18.472 1.0 34.02 ? 13 LEU A HD23 1 13 . A ATOM 170 N N . LYS A 1 14 ? 9.078 8.650 15.440 1.0 18.77 ? 14 LYS A N 1 14 . A ATOM 171 C CA . LYS A 1 14 ? 7.716 8.632 14.943 1.0 19.71 ? 14 LYS A CA 1 14 . A ATOM 172 C C . LYS A 1 14 ? 6.835 9.503 15.803 1.0 19.9 ? 14 LYS A C 1 14 . A ATOM 173 O O . LYS A 1 14 ? 6.948 9.525 17.017 1.0 22.89 ? 14 LYS A O 1 14 . A ATOM 174 C CB . LYS A 1 14 ? 7.149 7.207 14.950 1.0 22.52 ? 14 LYS A CB 1 14 . A ATOM 175 C CG . LYS A 1 14 ? 7.966 6.245 14.064 1.0 27.21 ? 14 LYS A CG 1 14 . A ATOM 176 C CD . LYS A 1 14 ? 7.395 4.813 14.210 1.0 32.89 ? 14 LYS A CD 1 14 . A ATOM 177 C CE . LYS A 1 14 ? 8.366 3.757 13.801 1.0 36.21 ? 14 LYS A CE 1 14 . A ATOM 178 N NZ . LYS A 1 14 ? 9.374 3.263 14.794 1.0 30.34 ? 14 LYS A NZ 1 14 . A ATOM 179 H H . LYS A 1 14 ? 9.247 8.266 16.190 1.0 22.52 ? 14 LYS A H 1 14 . A ATOM 180 H HA . LYS A 1 14 ? 7.706 8.975 14.025 1.0 23.65 ? 14 LYS A HA 1 14 . A ATOM 181 H HB2 . LYS A 1 14 ? 7.142 6.872 15.861 1.0 27.03 ? 14 LYS A HB2 1 14 . A ATOM 182 H HB3 . LYS A 1 14 ? 6.232 7.228 14.635 1.0 27.03 ? 14 LYS A HB3 1 14 . A ATOM 183 H HG2 . LYS A 1 14 ? 7.915 6.527 13.137 1.0 32.65 ? 14 LYS A HG2 1 14 . A ATOM 184 H HG3 . LYS A 1 14 ? 8.898 6.258 14.335 1.0 32.65 ? 14 LYS A HG3 1 14 . A ATOM 185 H HD2 . LYS A 1 14 ? 7.141 4.667 15.135 1.0 39.47 ? 14 LYS A HD2 1 14 . A ATOM 186 H HD3 . LYS A 1 14 ? 6.596 4.734 13.667 1.0 39.47 ? 14 LYS A HD3 1 14 . A ATOM 187 H HE2 . LYS A 1 14 ? 7.853 2.990 13.501 1.0 43.45 ? 14 LYS A HE2 1 14 . A ATOM 188 H HE3 . LYS A 1 14 ? 8.853 4.091 13.032 1.0 43.45 ? 14 LYS A HE3 1 14 . A ATOM 189 H HZ1 . LYS A 1 14 ? 9.881 2.637 14.415 1.0 45.5 ? 14 LYS A HZ1 1 14 . A ATOM 190 H HZ2 . LYS A 1 14 ? 8.953 2.918 15.498 1.0 45.5 ? 14 LYS A HZ2 1 14 . A ATOM 191 H HZ3 . LYS A 1 14 ? 9.888 3.941 15.057 1.0 45.5 ? 14 LYS A HZ3 1 14 . A ATOM 192 N N . ILE A 1 15 ? 5.929 10.274 15.151 1.0 19.42 ? 15 ILE A N 1 15 . A ATOM 193 C CA . ILE A 1 15 ? 4.977 11.112 15.865 1.0 19.64 ? 15 ILE A CA 1 15 . A ATOM 194 C C . ILE A 1 15 ? 3.583 10.938 15.283 1.0 20.09 ? 15 ILE A C 1 15 . A ATOM 195 O O . ILE A 1 15 ? 3.429 10.948 14.044 1.0 19.55 ? 15 ILE A O 1 15 . A ATOM 196 C CB . ILE A 1 15 ? 5.437 12.575 15.865 1.0 21.3 ? 15 ILE A CB 1 15 . A ATOM 197 C CG1 . ILE A 1 15 ? 4.541 13.433 16.723 1.0 23.73 ? 15 ILE A CG1 1 15 . A ATOM 198 C CG2 . ILE A 1 15 ? 5.582 13.141 14.479 1.0 21.07 ? 15 ILE A CG2 1 15 . A ATOM 199 C CD1 . ILE A 1 15 ? 5.209 14.661 17.283 1.0 28.35 ? 15 ILE A CD1 1 15 . A ATOM 200 H H . ILE A 1 15 ? 5.916 10.267 14.291 1.0 23.31 ? 15 ILE A H 1 15 . A ATOM 201 H HA . ILE A 1 15 ? 4.952 10.807 16.796 1.0 23.57 ? 15 ILE A HA 1 15 . A ATOM 202 H HB . ILE A 1 15 ? 6.327 12.594 16.275 1.0 25.56 ? 15 ILE A HB 1 15 . A ATOM 203 H HG12 . ILE A 1 15 ? 3.776 13.710 16.194 1.0 28.47 ? 15 ILE A HG12 1 15 . A ATOM 204 H HG13 . ILE A 1 15 ? 4.209 12.896 17.460 1.0 28.47 ? 15 ILE A HG13 1 15 . A ATOM 205 H HG21 . ILE A 1 15 ? 6.167 12.580 13.964 1.0 31.6 ? 15 ILE A HG21 1 15 . A ATOM 206 H HG22 . ILE A 1 15 ? 5.952 14.025 14.532 1.0 31.6 ? 15 ILE A HG22 1 15 . A ATOM 207 H HG23 . ILE A 1 15 ? 4.721 13.179 14.057 1.0 31.6 ? 15 ILE A HG23 1 15 . A ATOM 208 H HD11 . ILE A 1 15 ? 4.575 15.163 17.801 1.0 42.53 ? 15 ILE A HD11 1 15 . A ATOM 209 H HD12 . ILE A 1 15 ? 5.536 15.205 16.563 1.0 42.53 ? 15 ILE A HD12 1 15 . A ATOM 210 H HD13 . ILE A 1 15 ? 5.943 14.399 17.844 1.0 42.53 ? 15 ILE A HD13 1 15 . A ATOM 211 N N . THR A 1 16 ? 2.603 10.804 16.111 1.0 19.53 ? 16 THR A N 1 16 . A ATOM 212 C CA . THR A 1 16 ? 1.225 10.651 15.690 1.0 20.06 ? 16 THR A CA 1 16 . A ATOM 213 C C . THR A 1 16 ? 0.694 11.989 15.251 1.0 18.91 ? 16 THR A C 1 16 . A ATOM 214 O O . THR A 1 16 ? 0.842 13.012 15.951 1.0 19.94 ? 16 THR A O 1 16 . A ATOM 215 C CB . THR A 1 16 ? 0.361 10.110 16.824 1.0 20.65 ? 16 THR A CB 1 16 . A ATOM 216 O OG1 . THR A 1 16 ? 0.855 8.805 17.149 1.0 25.53 ? 16 THR A OG1 1 16 . A ATOM 217 C CG2 . THR A 1 16 ? -1.087 9.938 16.392 1.0 21.76 ? 16 THR A CG2 1 16 . A ATOM 218 H H . THR A 1 16 ? 2.775 10.807 16.953 1.0 23.43 ? 16 THR A H 1 16 . A ATOM 219 H HA . THR A 1 16 ? 1.188 10.028 14.935 1.0 24.07 ? 16 THR A HA 1 16 . A ATOM 220 H HB . THR A 1 16 ? 0.415 10.700 17.605 1.0 24.78 ? 16 THR A HB 1 16 . A ATOM 221 H HG1 . THR A 1 16 ? 1.485 8.622 16.659 1.0 38.3 ? 16 THR A HG1 1 16 . A ATOM 222 H HG21 . THR A 1 16 ? -1.601 9.593 17.125 1.0 32.65 ? 16 THR A HG21 1 16 . A ATOM 223 H HG22 . THR A 1 16 ? -1.130 9.325 15.654 1.0 32.65 ? 16 THR A HG22 1 16 . A ATOM 224 H HG23 . THR A 1 16 ? -1.443 10.787 16.122 1.0 32.65 ? 16 THR A HG23 1 16 . A ATOM 225 N N . CYS A 1 17 ? 0.016 12.012 14.114 1.0 18.93 ? 17 CYS A N 1 17 . A ATOM 226 C CA . CYS A 1 17 ? -0.661 13.158 13.574 1.0 19.09 ? 17 CYS A CA 1 17 . A ATOM 227 C C . CYS A 1 17 ? -2.121 13.174 14.030 1.0 19.21 ? 17 CYS A C 1 17 . A ATOM 228 O O . CYS A 1 17 ? -2.783 12.153 14.161 1.0 21.13 ? 17 CYS A O 1 17 . A ATOM 229 C CB . CYS A 1 17 ? -0.676 13.087 12.033 1.0 19.77 ? 17 CYS A CB 1 17 . A ATOM 230 S SG . CYS A 1 17 ? 0.894 12.826 11.208 1.0 19.64 ? 17 CYS A SG 1 17 . A ATOM 231 H H . CYS A 1 17 ? -0.023 11.281 13.662 1.0 22.71 ? 17 CYS A H 1 17 . A ATOM 232 H HA . CYS A 1 17 ? -0.211 13.979 13.866 1.0 22.91 ? 17 CYS A HA 1 17 . A ATOM 233 H HB2 . CYS A 1 17 ? -1.275 12.369 11.773 1.0 23.73 ? 17 CYS A HB2 1 17 . A ATOM 234 H HB3 . CYS A 1 17 ? -1.056 13.914 11.699 1.0 23.73 ? 17 CYS A HB3 1 17 . A ATOM 235 N N . SER A 1 18 ? -2.595 14.389 14.265 1.0 19.37 ? 18 SER A N 1 18 . A ATOM 236 C CA . SER A 1 18 ? -4.054 14.499 14.465 1.0 21.24 ? 18 SER A CA 1 18 . A ATOM 237 C C . SER A 1 18 ? -4.771 14.222 13.149 1.0 20.48 ? 18 SER A C 1 18 . A ATOM 238 O O . SER A 1 18 ? -4.202 14.294 12.064 1.0 20.9 ? 18 SER A O 1 18 . A ATOM 239 C CB . SER A 1 18 ? -4.422 15.880 14.915 1.0 22.06 ? 18 SER A CB 1 18 . A ATOM 240 O OG . SER A 1 18 ? -4.114 16.804 13.926 1.0 25.52 ? 18 SER A OG 1 18 . A ATOM 241 H H . SER A 1 18 ? -2.081 15.077 14.300 1.0 23.24 ? 18 SER A H 1 18 . A ATOM 242 H HA . SER A 1 18 ? -4.343 13.847 15.138 1.0 25.49 ? 18 SER A HA 1 18 . A ATOM 243 H HB2 . SER A 1 18 ? -5.372 15.917 15.111 1.0 26.47 ? 18 SER A HB2 1 18 . A ATOM 244 H HB3 . SER A 1 18 ? -3.938 16.098 15.727 1.0 26.47 ? 18 SER A HB3 1 18 . A ATOM 245 H HG . SER A 1 18 ? -4.317 17.556 14.181 1.0 38.28 ? 18 SER A HG 1 18 . A ATOM 246 N N . ALA A 1 19 ? -6.081 13.941 13.235 1.0 22.92 ? 19 ALA A N 1 19 . A ATOM 247 C CA . ALA A 1 19 ? -6.840 13.770 12.000 1.0 24.43 ? 19 ALA A CA 1 19 . A ATOM 248 C C . ALA A 1 19 ? -6.754 14.984 11.077 1.0 24.51 ? 19 ALA A C 1 19 . A ATOM 249 O O . ALA A 1 19 ? -6.787 14.858 9.840 1.0 28.35 ? 19 ALA A O 1 19 . A ATOM 250 C CB . ALA A 1 19 ? -8.307 13.456 12.332 1.0 32.1 ? 19 ALA A CB 1 19 . A ATOM 251 H H . ALA A 1 19 ? -6.464 13.863 14.001 1.0 27.5 ? 19 ALA A H 1 19 . A ATOM 252 H HA . ALA A 1 19 ? -6.468 13.000 11.522 1.0 29.32 ? 19 ALA A HA 1 19 . A ATOM 253 H HB1 . ALA A 1 19 ? -8.349 12.685 12.903 1.0 48.15 ? 19 ALA A HB1 1 19 . A ATOM 254 H HB2 . ALA A 1 19 ? -8.788 13.278 11.520 1.0 48.15 ? 19 ALA A HB2 1 19 . A ATOM 255 H HB3 . ALA A 1 19 ? -8.702 14.207 12.780 1.0 48.15 ? 19 ALA A HB3 1 19 . A ATOM 256 N N . GLU A 1 20 ? -6.656 16.196 11.631 1.0 23.72 ? 20 GLU A N 1 20 . A ATOM 257 C CA . GLU A 1 20 ? -6.557 17.383 10.769 1.0 25.42 ? 20 GLU A CA 1 20 . A ATOM 258 C C . GLU A 1 20 ? -5.172 17.571 10.178 1.0 22.57 ? 20 GLU A C 1 20 . A ATOM 259 O O . GLU A 1 20 ? -4.971 18.310 9.182 1.0 26.34 ? 20 GLU A O 1 20 . A ATOM 260 C CB . GLU A 1 20 ? -6.941 18.614 11.589 1.0 29.66 ? 20 GLU A CB 1 20 . A ATOM 261 N N . GLU A 1 21 ? -4.170 16.932 10.756 1.0 20.72 ? 21 GLU A N 1 21 . A ATOM 262 C CA . GLU A 1 21 ? -2.784 17.014 10.224 1.0 20.65 ? 21 GLU A CA 1 21 . A ATOM 263 C C . GLU A 1 21 ? -2.640 15.945 9.146 1.0 23.03 ? 21 GLU A C 1 21 . A ATOM 264 O O . GLU A 1 21 ? -2.195 14.811 9.404 1.0 23.89 ? 21 GLU A O 1 21 . A ATOM 265 C CB . GLU A 1 21 ? -1.767 16.811 11.331 1.0 19.65 ? 21 GLU A CB 1 21 . A ATOM 266 C CG . GLU A 1 21 ? -1.647 17.978 12.293 1.0 20.84 ? 21 GLU A CG 1 21 . A ATOM 267 C CD . GLU A 1 21 ? -0.822 17.678 13.536 1.0 20.72 ? 21 GLU A CD 1 21 . A ATOM 268 O OE1 . GLU A 1 21 ? -0.614 16.508 13.875 1.0 19.85 ? 21 GLU A OE1 1 21 . A ATOM 269 O OE2 . GLU A 1 21 ? -0.360 18.673 14.150 1.0 25.3 ? 21 GLU A OE2 1 21 . A ATOM 270 N N . THR A 1 22 ? -3.065 16.275 7.931 1.0 25.38 ? 22 THR A N 1 22 . A ATOM 271 C CA . THR A 1 22 ? -3.075 15.197 6.926 1.0 24.11 ? 22 THR A CA 1 22 . A ATOM 272 C C . THR A 1 22 ? -1.738 15.194 6.146 1.0 21.68 ? 22 THR A C 1 22 . A ATOM 273 O O . THR A 1 22 ? -1.611 14.317 5.324 1.0 21.3 ? 22 THR A O 1 22 . A ATOM 274 C CB . THR A 1 22 ? -4.219 15.388 5.954 1.0 24.79 ? 22 THR A CB 1 22 . A ATOM 275 O OG1 . THR A 1 22 ? -4.014 16.757 5.439 1.0 27.21 ? 22 THR A OG1 1 22 . A ATOM 276 C CG2 . THR A 1 22 ? -5.557 15.306 6.661 1.0 31.54 ? 22 THR A CG2 1 22 . A ATOM 277 H H . THR A 1 22 ? -3.319 17.074 7.742 1.0 30.46 ? 22 THR A H 1 22 . A ATOM 278 H HA . THR A 1 22 ? -3.182 14.336 7.381 1.0 28.93 ? 22 THR A HA 1 22 . A ATOM 279 H HB . THR A 1 22 ? -4.170 14.733 5.228 1.0 29.75 ? 22 THR A HB 1 22 . A ATOM 280 H HG1 . THR A 1 22 ? -4.610 16.941 4.906 1.0 40.82 ? 22 THR A HG1 1 22 . A ATOM 281 H HG21 . THR A 1 22 ? -6.263 15.428 6.023 1.0 47.31 ? 22 THR A HG21 1 22 . A ATOM 282 H HG22 . THR A 1 22 ? -5.608 15.993 7.330 1.0 47.31 ? 22 THR A HG22 1 22 . A ATOM 283 H HG23 . THR A 1 22 ? -5.646 14.446 7.078 1.0 47.31 ? 22 THR A HG23 1 22 . A ATOM 284 N N . PHE A 1 23 ? -0.772 16.077 6.444 1.0 20.95 ? 23 PHE A N 1 23 . A ATOM 285 C CA . PHE A 1 23 ? 0.516 16.058 5.800 1.0 19.3 ? 23 PHE A CA 1 23 . A ATOM 286 C C . PHE A 1 23 ? 1.641 15.643 6.738 1.0 18.23 ? 23 PHE A C 1 23 . A ATOM 287 O O . PHE A 1 23 ? 1.650 15.966 7.920 1.0 19.21 ? 23 PHE A O 1 23 . A ATOM 288 C CB . PHE A 1 23 ? 0.918 17.445 5.313 1.0 19.47 ? 23 PHE A CB 1 23 . A ATOM 289 C CG . PHE A 1 23 ? -0.045 18.043 4.280 1.0 20.66 ? 23 PHE A CG 1 23 . A ATOM 290 C CD1 . PHE A 1 23 ? 0.068 17.673 2.959 1.0 20.61 ? 23 PHE A CD1 1 23 . A ATOM 291 C CD2 . PHE A 1 23 ? -1.027 18.922 4.668 1.0 25.92 ? 23 PHE A CD2 1 23 . A ATOM 292 C CE1 . PHE A 1 23 ? -0.824 18.179 2.056 1.0 24.69 ? 23 PHE A CE1 1 23 . A ATOM 293 C CE2 . PHE A 1 23 ? -1.889 19.450 3.750 1.0 31.53 ? 23 PHE A CE2 1 23 . A ATOM 294 C CZ . PHE A 1 23 ? -1.755 19.086 2.431 1.0 31.36 ? 23 PHE A CZ 1 23 . A ATOM 295 H H . PHE A 1 23 ? -0.928 16.675 7.042 1.0 25.14 ? 23 PHE A H 1 23 . A ATOM 296 H HA . PHE A 1 23 ? 0.488 15.443 5.037 1.0 23.16 ? 23 PHE A HA 1 23 . A ATOM 297 H HB2 . PHE A 1 23 ? 0.966 18.042 6.076 1.0 23.37 ? 23 PHE A HB2 1 23 . A ATOM 298 H HB3 . PHE A 1 23 ? 1.804 17.395 4.922 1.0 23.37 ? 23 PHE A HB3 1 23 . A ATOM 299 H HD1 . PHE A 1 23 ? 0.738 17.089 2.686 1.0 24.73 ? 23 PHE A HD1 1 23 . A ATOM 300 H HD2 . PHE A 1 23 ? -1.105 19.159 5.564 1.0 31.1 ? 23 PHE A HD2 1 23 . A ATOM 301 H HE1 . PHE A 1 23 ? -0.791 17.896 1.171 1.0 29.63 ? 23 PHE A HE1 1 23 . A ATOM 302 H HE2 . PHE A 1 23 ? -2.554 20.044 4.013 1.0 37.84 ? 23 PHE A HE2 1 23 . A ATOM 303 H HZ . PHE A 1 23 ? -2.310 19.468 1.790 1.0 37.63 ? 23 PHE A HZ 1 23 . A ATOM 304 N N . CYS A 1 24 ? 2.631 14.964 6.151 1.0 17.72 ? 24 CYS A N 1 24 . A ATOM 305 C CA . CYS A 1 24 ? 3.969 14.924 6.689 1.0 16.88 ? 24 CYS A CA 1 24 . A ATOM 306 C C . CYS A 1 24 ? 4.783 15.894 5.852 1.0 17.25 ? 24 CYS A C 1 24 . A ATOM 307 O O . CYS A 1 24 ? 4.663 15.954 4.614 1.0 18.4 ? 24 CYS A O 1 24 . A ATOM 308 C CB . CYS A 1 24 ? 4.610 13.563 6.563 1.0 17.83 ? 24 CYS A CB 1 24 . A ATOM 309 S SG . CYS A 1 24 ? 3.778 12.169 7.347 1.0 18.0 ? 24 CYS A SG 1 24 . A ATOM 310 H H . CYS A 1 24 ? 2.464 14.535 5.424 1.0 21.26 ? 24 CYS A H 1 24 . A ATOM 311 H HA . CYS A 1 24 ? 3.964 15.209 7.627 1.0 20.26 ? 24 CYS A HA 1 24 . A ATOM 312 H HB2 . CYS A 1 24 ? 4.700 13.363 5.618 1.0 21.4 ? 24 CYS A HB2 1 24 . A ATOM 313 H HB3 . CYS A 1 24 ? 5.505 13.621 6.931 1.0 21.4 ? 24 CYS A HB3 1 24 . A ATOM 314 N N . TYR A 1 25 ? 5.651 16.655 6.506 1.0 17.26 ? 25 TYR A N 1 25 . A ATOM 315 C CA . TYR A 1 25 ? 6.543 17.601 5.866 1.0 17.25 ? 25 TYR A CA 1 25 . A ATOM 316 C C . TYR A 1 25 ? 7.985 17.092 6.005 1.0 16.75 ? 25 TYR A C 1 25 . A ATOM 317 O O . TYR A 1 25 ? 8.356 16.418 6.973 1.0 17.05 ? 25 TYR A O 1 25 . A ATOM 318 C CB . TYR A 1 25 ? 6.401 19.052 6.321 1.0 18.02 ? 25 TYR A CB 1 25 . A ATOM 319 C CG . TYR A 1 25 ? 6.616 19.275 7.786 1.0 17.43 ? 25 TYR A CG 1 25 . A ATOM 320 C CD1 . TYR A 1 25 ? 7.886 19.612 8.274 1.0 17.72 ? 25 TYR A CD1 1 25 . A ATOM 321 C CD2 . TYR A 1 25 ? 5.595 19.166 8.705 1.0 17.82 ? 25 TYR A CD2 1 25 . A ATOM 322 C CE1 . TYR A 1 25 ? 8.077 19.825 9.639 1.0 17.92 ? 25 TYR A CE1 1 25 . A ATOM 323 C CE2 . TYR A 1 25 ? 5.765 19.381 10.029 1.0 18.25 ? 25 TYR A CE2 1 25 . A ATOM 324 C CZ . TYR A 1 25 ? 7.037 19.715 10.499 1.0 17.42 ? 25 TYR A CZ 1 25 . A ATOM 325 O OH . TYR A 1 25 ? 7.227 19.914 11.857 1.0 18.77 ? 25 TYR A OH 1 25 . A ATOM 326 H H . TYR A 1 25 ? 5.686 16.583 7.362 1.0 20.71 ? 25 TYR A H 1 25 . A ATOM 327 H HA . TYR A 1 25 ? 6.331 17.585 4.909 1.0 20.7 ? 25 TYR A HA 1 25 . A ATOM 328 H HB2 . TYR A 1 25 ? 7.038 19.594 5.829 1.0 21.62 ? 25 TYR A HB2 1 25 . A ATOM 329 H HB3 . TYR A 1 25 ? 5.512 19.363 6.089 1.0 21.62 ? 25 TYR A HB3 1 25 . A ATOM 330 H HD1 . TYR A 1 25 ? 8.603 19.694 7.687 1.0 21.26 ? 25 TYR A HD1 1 25 . A ATOM 331 H HD2 . TYR A 1 25 ? 4.748 18.933 8.400 1.0 21.38 ? 25 TYR A HD2 1 25 . A ATOM 332 H HE1 . TYR A 1 25 ? 8.922 20.043 9.961 1.0 21.5 ? 25 TYR A HE1 1 25 . A ATOM 333 H HE2 . TYR A 1 25 ? 5.047 19.307 10.616 1.0 21.9 ? 25 TYR A HE2 1 25 . A ATOM 334 H HH . TYR A 1 25 ? 6.514 19.817 12.250 1.0 28.16 ? 25 TYR A HH 1 25 . A ATOM 335 N N . LYS A 1 26 ? 8.799 17.525 5.073 1.0 18.39 ? 26 LYS A N 1 26 . A ATOM 336 C CA . LYS A 1 26 ? 10.261 17.301 5.055 1.0 17.3 ? 26 LYS A CA 1 26 . A ATOM 337 C C . LYS A 1 26 ? 10.853 18.608 4.556 1.0 17.48 ? 26 LYS A C 1 26 . A ATOM 338 O O . LYS A 1 26 ? 10.946 18.858 3.357 1.0 18.03 ? 26 LYS A O 1 26 . A ATOM 339 C CB . LYS A 1 26 ? 10.614 16.179 4.095 1.0 19.46 ? 26 LYS A CB 1 26 . A ATOM 340 C CG . LYS A 1 26 ? 12.096 15.884 4.085 1.0 22.25 ? 26 LYS A CG 1 26 . A ATOM 341 C CD . LYS A 1 26 ? 12.541 14.769 3.207 1.0 27.13 ? 26 LYS A CD 1 26 . A ATOM 342 C CE . LYS A 1 26 ? 12.341 14.879 1.729 1.0 36.91 ? 26 LYS A CE 1 26 . A ATOM 343 N NZ . LYS A 1 26 ? 12.885 13.594 1.086 1.0 44.36 ? 26 LYS A NZ 1 26 . A ATOM 344 H H . LYS A 1 26 ? 8.457 17.972 4.423 1.0 22.07 ? 26 LYS A H 1 26 . A ATOM 345 H HA . LYS A 1 26 ? 10.589 17.098 5.956 1.0 20.77 ? 26 LYS A HA 1 26 . A ATOM 346 H HB2 . LYS A 1 26 ? 10.131 15.377 4.350 1.0 23.36 ? 26 LYS A HB2 1 26 . A ATOM 347 H HB3 . LYS A 1 26 ? 10.332 16.424 3.200 1.0 23.36 ? 26 LYS A HB3 1 26 . A ATOM 348 H HG2 . LYS A 1 26 ? 12.563 16.689 3.813 1.0 26.69 ? 26 LYS A HG2 1 26 . A ATOM 349 H HG3 . LYS A 1 26 ? 12.371 15.683 4.993 1.0 26.69 ? 26 LYS A HG3 1 26 . A ATOM 350 H HD2 . LYS A 1 26 ? 13.488 14.634 3.363 1.0 32.56 ? 26 LYS A HD2 1 26 . A ATOM 351 H HD3 . LYS A 1 26 ? 12.087 13.965 3.503 1.0 32.56 ? 26 LYS A HD3 1 26 . A ATOM 352 H HE2 . LYS A 1 26 ? 11.398 14.981 1.526 1.0 44.29 ? 26 LYS A HE2 1 26 . A ATOM 353 H HE3 . LYS A 1 26 ? 12.815 15.652 1.385 1.0 44.29 ? 26 LYS A HE3 1 26 . A ATOM 354 H HZ1 . LYS A 1 26 ? 12.837 13.662 0.200 1.0 66.54 ? 26 LYS A HZ1 1 26 . A ATOM 355 H HZ2 . LYS A 1 26 ? 12.400 12.898 1.357 1.0 66.54 ? 26 LYS A HZ2 1 26 . A ATOM 356 H HZ3 . LYS A 1 26 ? 13.733 13.477 1.329 1.0 66.54 ? 26 LYS A HZ3 1 26 . A ATOM 357 N N . TRP A 1 27 ? 11.293 19.402 5.526 1.0 17.27 ? 27 TRP A N 1 27 . A ATOM 358 C CA . TRP A 1 27 ? 11.797 20.751 5.336 1.0 17.51 ? 27 TRP A CA 1 27 . A ATOM 359 C C . TRP A 1 27 ? 13.313 20.679 5.536 1.0 18.55 ? 27 TRP A C 1 27 . A ATOM 360 O O . TRP A 1 27 ? 13.785 20.277 6.606 1.0 25.61 ? 27 TRP A O 1 27 . A ATOM 361 C CB A TRP A 1 27 ? 11.109 21.755 6.216 0.5 18.92 ? 27 TRP A CB 1 27 . A ATOM 362 C CB B TRP A 1 27 ? 11.141 21.644 6.353 0.5 17.0 ? 27 TRP A CB 1 27 . A ATOM 363 C CG A TRP A 1 27 ? 11.393 23.208 6.243 0.5 18.62 ? 27 TRP A CG 1 27 . A ATOM 364 C CG B TRP A 1 27 ? 11.525 23.076 6.422 0.5 19.08 ? 27 TRP A CG 1 27 . A ATOM 365 C CD1 A TRP A 1 27 ? 12.609 23.835 6.459 0.5 18.61 ? 27 TRP A CD1 1 27 . A ATOM 366 C CD1 B TRP A 1 27 ? 10.738 24.126 5.980 0.5 19.8 ? 27 TRP A CD1 1 27 . A ATOM 367 C CD2 A TRP A 1 27 ? 10.438 24.280 6.078 0.5 19.58 ? 27 TRP A CD2 1 27 . A ATOM 368 C CD2 B TRP A 1 27 ? 12.748 23.627 6.960 0.5 19.74 ? 27 TRP A CD2 1 27 . A ATOM 369 N NE1 A TRP A 1 27 ? 12.461 25.220 6.424 0.5 22.4 ? 27 TRP A NE1 1 27 . A ATOM 370 N NE1 B TRP A 1 27 ? 11.437 25.318 6.222 0.5 24.06 ? 27 TRP A NE1 1 27 . A ATOM 371 C CE2 A TRP A 1 27 ? 11.133 25.524 6.194 0.5 20.28 ? 27 TRP A CE2 1 27 . A ATOM 372 C CE2 B TRP A 1 27 ? 12.655 25.032 6.817 0.5 23.02 ? 27 TRP A CE2 1 27 . A ATOM 373 C CE3 A TRP A 1 27 ? 9.088 24.409 5.853 0.5 18.86 ? 27 TRP A CE3 1 27 . A ATOM 374 C CE3 B TRP A 1 27 ? 13.936 23.166 7.547 0.5 23.32 ? 27 TRP A CE3 1 27 . A ATOM 375 C CZ2 A TRP A 1 27 ? 10.506 26.763 6.073 0.5 20.13 ? 27 TRP A CZ2 1 27 . A ATOM 376 C CZ2 B TRP A 1 27 ? 13.694 25.830 7.253 0.5 26.43 ? 27 TRP A CZ2 1 27 . A ATOM 377 C CZ3 A TRP A 1 27 ? 8.479 25.639 5.742 0.5 19.17 ? 27 TRP A CZ3 1 27 . A ATOM 378 C CZ3 B TRP A 1 27 ? 14.962 23.923 7.983 0.5 25.11 ? 27 TRP A CZ3 1 27 . A ATOM 379 C CH2 A TRP A 1 27 ? 9.168 26.870 5.870 0.5 20.74 ? 27 TRP A CH2 1 27 . A ATOM 380 C CH2 B TRP A 1 27 ? 14.844 25.334 7.829 0.5 29.85 ? 27 TRP A CH2 1 27 . A ATOM 381 H H . TRP A 1 27 ? 11.278 19.094 6.329 1.0 20.73 ? 27 TRP A H 1 27 . A ATOM 382 H HA . TRP A 1 27 ? 11.630 21.004 4.405 1.0 21.01 ? 27 TRP A HA 1 27 . A ATOM 383 H HB2 A TRP A 1 27 ? 10.161 21.672 6.025 0.5 22.7 ? 27 TRP A HB2 1 27 . A ATOM 384 H HB2 B TRP A 1 27 ? 10.184 21.606 6.199 0.5 20.41 ? 27 TRP A HB2 1 27 . A ATOM 385 H HB3 A TRP A 1 27 ? 11.231 21.442 7.126 0.5 22.7 ? 27 TRP A HB3 1 27 . A ATOM 386 H HB3 B TRP A 1 27 ? 11.303 21.257 7.228 0.5 20.41 ? 27 TRP A HB3 1 27 . A ATOM 387 H HD1 A TRP A 1 27 ? 13.413 23.392 6.607 0.5 22.33 ? 27 TRP A HD1 1 27 . A ATOM 388 H HD1 B TRP A 1 27 ? 9.896 24.054 5.591 0.5 23.76 ? 27 TRP A HD1 1 27 . A ATOM 389 H HE1 A TRP A 1 27 ? 13.094 25.793 6.528 0.5 26.88 ? 27 TRP A HE1 1 27 . A ATOM 390 H HE1 B TRP A 1 27 ? 11.152 26.107 6.031 0.5 28.87 ? 27 TRP A HE1 1 27 . A ATOM 391 H HE3 A TRP A 1 27 ? 8.569 23.641 5.771 0.5 22.63 ? 27 TRP A HE3 1 27 . A ATOM 392 H HE3 B TRP A 1 27 ? 14.025 22.246 7.644 0.5 27.99 ? 27 TRP A HE3 1 27 . A ATOM 393 H HZ2 A TRP A 1 27 ? 11.018 27.536 6.133 0.5 24.15 ? 27 TRP A HZ2 1 27 . A ATOM 394 H HZ2 B TRP A 1 27 ? 13.613 26.751 7.152 0.5 31.72 ? 27 TRP A HZ2 1 27 . A ATOM 395 H HZ3 A TRP A 1 27 ? 7.565 25.663 5.575 0.5 23.01 ? 27 TRP A HZ3 1 27 . A ATOM 396 H HZ3 B TRP A 1 27 ? 15.716 23.539 8.369 0.5 30.14 ? 27 TRP A HZ3 1 27 . A ATOM 397 H HH2 A TRP A 1 27 ? 8.735 27.692 5.819 0.5 24.88 ? 27 TRP A HH2 1 27 . A ATOM 398 H HH2 B TRP A 1 27 ? 15.523 25.905 8.110 0.5 35.81 ? 27 TRP A HH2 1 27 . A ATOM 399 N N . LEU A 1 28 ? 14.059 21.078 4.565 1.0 17.13 ? 28 LEU A N 1 28 . A ATOM 400 C CA . LEU A 1 28 ? 15.492 20.996 4.561 1.0 17.54 ? 28 LEU A CA 1 28 . A ATOM 401 C C . LEU A 1 28 ? 16.068 22.394 4.380 1.0 18.1 ? 28 LEU A C 1 28 . A ATOM 402 O O . LEU A 1 28 ? 15.687 23.110 3.474 1.0 18.81 ? 28 LEU A O 1 28 . A ATOM 403 C CB . LEU A 1 28 ? 15.999 20.103 3.425 1.0 18.54 ? 28 LEU A CB 1 28 . A ATOM 404 C CG . LEU A 1 28 ? 15.327 18.723 3.407 1.0 19.02 ? 28 LEU A CG 1 28 . A ATOM 405 C CD1 . LEU A 1 28 ? 15.751 17.930 2.151 1.0 21.67 ? 28 LEU A CD1 1 28 . A ATOM 406 C CD2 . LEU A 1 28 ? 15.599 17.920 4.644 1.0 23.34 ? 28 LEU A CD2 1 28 . A ATOM 407 H H . LEU A 1 28 ? 13.673 21.415 3.874 1.0 20.55 ? 28 LEU A H 1 28 . A ATOM 408 H HA . LEU A 1 28 ? 15.797 20.631 5.418 1.0 21.05 ? 28 LEU A HA 1 28 . A ATOM 409 H HB2 . LEU A 1 28 ? 15.833 20.546 2.577 1.0 22.25 ? 28 LEU A HB2 1 28 . A ATOM 410 H HB3 . LEU A 1 28 ? 16.957 19.987 3.517 1.0 22.25 ? 28 LEU A HB3 1 28 . A ATOM 411 H HG . LEU A 1 28 ? 14.359 18.866 3.354 1.0 22.82 ? 28 LEU A HG 1 28 . A ATOM 412 H HD11 . LEU A 1 28 ? 15.554 18.445 1.365 1.0 32.51 ? 28 LEU A HD11 1 28 . A ATOM 413 H HD12 . LEU A 1 28 ? 15.269 17.100 2.118 1.0 32.51 ? 28 LEU A HD12 1 28 . A ATOM 414 H HD13 . LEU A 1 28 ? 16.694 17.751 2.188 1.0 32.51 ? 28 LEU A HD13 1 28 . A ATOM 415 H HD21 . LEU A 1 28 ? 15.159 17.070 4.578 1.0 35.0 ? 28 LEU A HD21 1 28 . A ATOM 416 H HD22 . LEU A 1 28 ? 15.268 18.393 5.412 1.0 35.0 ? 28 LEU A HD22 1 28 . A ATOM 417 H HD23 . LEU A 1 28 ? 16.545 17.784 4.736 1.0 35.0 ? 28 LEU A HD23 1 28 . A ATOM 418 N N . ASN A 1 29 ? 17.042 22.737 5.252 1.0 17.9 ? 29 ASN A N 1 29 . A ATOM 419 C CA . ASN A 1 29 ? 17.790 23.990 5.093 1.0 18.64 ? 29 ASN A CA 1 29 . A ATOM 420 C C . ASN A 1 29 ? 18.967 23.716 4.194 1.0 18.53 ? 29 ASN A C 1 29 . A ATOM 421 O O . ASN A 1 29 ? 19.850 22.893 4.511 1.0 19.73 ? 29 ASN A O 1 29 . A ATOM 422 C CB . ASN A 1 29 ? 18.179 24.499 6.472 1.0 19.36 ? 29 ASN A CB 1 29 . A ATOM 423 C CG . ASN A 1 29 ? 18.820 25.869 6.385 1.0 22.25 ? 29 ASN A CG 1 29 . A ATOM 424 O OD1 . ASN A 1 29 ? 19.801 26.095 5.675 1.0 20.47 ? 29 ASN A OD1 1 29 . A ATOM 425 N ND2 . ASN A 1 29 ? 18.254 26.811 7.112 1.0 34.15 ? 29 ASN A ND2 1 29 . A ATOM 426 H H . ASN A 1 29 ? 17.226 22.213 5.909 1.0 21.48 ? 29 ASN A H 1 29 . A ATOM 427 H HA . ASN A 1 29 ? 17.211 24.653 4.663 1.0 22.37 ? 29 ASN A HA 1 29 . A ATOM 428 H HB2 . ASN A 1 29 ? 17.390 24.548 7.033 1.0 23.23 ? 29 ASN A HB2 1 29 . A ATOM 429 H HB3 . ASN A 1 29 ? 18.801 23.878 6.882 1.0 23.23 ? 29 ASN A HB3 1 29 . A ATOM 430 H HD21 . ASN A 1 29 ? 18.568 27.611 7.099 1.0 40.98 ? 29 ASN A HD21 1 29 . A ATOM 431 H HD22 . ASN A 1 29 ? 17.570 26.625 7.599 1.0 40.98 ? 29 ASN A HD22 1 29 . A ATOM 432 N N . LYS A 1 30 ? 19.007 24.345 3.053 1.0 19.15 ? 30 LYS A N 1 30 . A ATOM 433 C CA . LYS A 1 30 ? 20.020 24.084 2.054 1.0 19.11 ? 30 LYS A CA 1 30 . A ATOM 434 C C . LYS A 1 30 ? 21.374 24.621 2.428 1.0 20.11 ? 30 LYS A C 1 30 . A ATOM 435 O O . LYS A 1 30 ? 22.364 24.273 1.786 1.0 22.66 ? 30 LYS A O 1 30 . A ATOM 436 C CB . LYS A 1 30 ? 19.611 24.708 0.681 1.0 19.92 ? 30 LYS A CB 1 30 . A ATOM 437 C CG . LYS A 1 30 ? 18.324 24.197 0.090 1.0 19.11 ? 30 LYS A CG 1 30 . A ATOM 438 C CD . LYS A 1 30 ? 18.081 24.797 -1.291 1.0 19.61 ? 30 LYS A CD 1 30 . A ATOM 439 C CE . LYS A 1 30 ? 16.844 24.269 -1.949 1.0 19.88 ? 30 LYS A CE 1 30 . A ATOM 440 N NZ . LYS A 1 30 ? 16.660 24.846 -3.274 1.0 21.61 ? 30 LYS A NZ 1 30 . A ATOM 441 H H . LYS A 1 30 ? 18.407 24.939 2.887 1.0 22.98 ? 30 LYS A H 1 30 . A ATOM 442 H HA . LYS A 1 30 ? 20.095 23.114 1.940 1.0 22.93 ? 30 LYS A HA 1 30 . A ATOM 443 H HB2 . LYS A 1 30 ? 19.537 25.669 0.792 1.0 23.9 ? 30 LYS A HB2 1 30 . A ATOM 444 H HB3 . LYS A 1 30 ? 20.326 24.544 0.046 1.0 23.9 ? 30 LYS A HB3 1 30 . A ATOM 445 H HG2 . LYS A 1 30 ? 18.362 23.231 0.020 1.0 22.93 ? 30 LYS A HG2 1 30 . A ATOM 446 H HG3 . LYS A 1 30 ? 17.586 24.427 0.676 1.0 22.93 ? 30 LYS A HG3 1 30 . A ATOM 447 H HD2 . LYS A 1 30 ? 18.009 25.760 -1.208 1.0 23.53 ? 30 LYS A HD2 1 30 . A ATOM 448 H HD3 . LYS A 1 30 ? 18.846 24.605 -1.857 1.0 23.53 ? 30 LYS A HD3 1 30 . A ATOM 449 H HE2 . LYS A 1 30 ? 16.906 23.304 -2.024 1.0 23.85 ? 30 LYS A HE2 1 30 . A ATOM 450 H HE3 . LYS A 1 30 ? 16.073 24.477 -1.398 1.0 23.85 ? 30 LYS A HE3 1 30 . A ATOM 451 H HZ1 . LYS A 1 30 ? 15.913 24.524 -3.637 1.0 32.41 ? 30 LYS A HZ1 1 30 . A ATOM 452 H HZ2 . LYS A 1 30 ? 17.355 24.634 -3.789 1.0 32.41 ? 30 LYS A HZ2 1 30 . A ATOM 453 H HZ3 . LYS A 1 30 ? 16.600 25.731 -3.207 1.0 32.41 ? 30 LYS A HZ3 1 30 . A ATOM 454 N N . ILE A 1 31 ? 21.420 25.480 3.434 1.0 19.86 ? 31 ILE A N 1 31 . A ATOM 455 C CA . ILE A 1 31 ? 22.657 26.120 3.874 1.0 21.46 ? 31 ILE A CA 1 31 . A ATOM 456 C C . ILE A 1 31 ? 23.297 25.342 5.011 1.0 20.82 ? 31 ILE A C 1 31 . A ATOM 457 O O . ILE A 1 31 ? 24.508 25.095 5.054 1.0 26.21 ? 31 ILE A O 1 31 . A ATOM 458 C CB . ILE A 1 31 ? 22.372 27.605 4.226 1.0 22.71 ? 31 ILE A CB 1 31 . A ATOM 459 C CG1 . ILE A 1 31 ? 21.682 28.375 3.118 1.0 23.5 ? 31 ILE A CG1 1 31 . A ATOM 460 C CG2 . ILE A 1 31 ? 23.686 28.303 4.601 1.0 25.68 ? 31 ILE A CG2 1 31 . A ATOM 461 C CD1 . ILE A 1 31 ? 22.303 28.243 1.757 1.0 24.6 ? 31 ILE A CD1 1 31 . A ATOM 462 H H . ILE A 1 31 ? 20.690 25.669 3.847 1.0 23.83 ? 31 ILE A H 1 31 . A ATOM 463 H HA . ILE A 1 31 ? 23.281 26.109 3.119 1.0 25.75 ? 31 ILE A HA 1 31 . A ATOM 464 H HB . ILE A 1 31 ? 21.788 27.621 5.013 1.0 27.25 ? 31 ILE A HB 1 31 . A ATOM 465 H HG12 . ILE A 1 31 ? 20.761 28.075 3.065 1.0 28.2 ? 31 ILE A HG12 1 31 . A ATOM 466 H HG13 . ILE A 1 31 ? 21.669 29.314 3.360 1.0 28.2 ? 31 ILE A HG13 1 31 . A ATOM 467 H HG21 . ILE A 1 31 ? 24.123 27.809 5.298 1.0 38.52 ? 31 ILE A HG21 1 31 . A ATOM 468 H HG22 . ILE A 1 31 ? 23.500 29.193 4.908 1.0 38.52 ? 31 ILE A HG22 1 31 . A ATOM 469 H HG23 . ILE A 1 31 ? 24.258 28.343 3.830 1.0 38.52 ? 31 ILE A HG23 1 31 . A ATOM 470 H HD11 . ILE A 1 31 ? 21.800 28.761 1.124 1.0 36.9 ? 31 ILE A HD11 1 31 . A ATOM 471 H HD12 . ILE A 1 31 ? 22.299 27.321 1.491 1.0 36.9 ? 31 ILE A HD12 1 31 . A ATOM 472 H HD13 . ILE A 1 31 ? 23.208 28.564 1.786 1.0 36.9 ? 31 ILE A HD13 1 31 . A ATOM 473 N N . SER A 1 32 ? 22.509 24.978 6.020 1.0 20.53 ? 32 SER A N 1 32 . A ATOM 474 C CA . SER A 1 32 ? 22.988 24.310 7.215 1.0 21.05 ? 32 SER A CA 1 32 . A ATOM 475 C C . SER A 1 32 ? 22.766 22.819 7.225 1.0 20.53 ? 32 SER A C 1 32 . A ATOM 476 O O . SER A 1 32 ? 23.334 22.141 8.074 1.0 23.08 ? 32 SER A O 1 32 . A ATOM 477 C CB . SER A 1 32 ? 22.290 24.857 8.471 1.0 21.68 ? 32 SER A CB 1 32 . A ATOM 478 O OG . SER A 1 32 ? 20.953 24.388 8.404 1.0 20.8 ? 32 SER A OG 1 32 . A ATOM 479 H H . SER A 1 32 ? 21.668 25.148 5.960 1.0 24.63 ? 32 SER A H 1 32 . A ATOM 480 H HA . SER A 1 32 ? 23.950 24.479 7.298 1.0 25.26 ? 32 SER A HA 1 32 . A ATOM 481 H HB2 . SER A 1 32 ? 22.726 24.531 9.273 1.0 26.01 ? 32 SER A HB2 1 32 . A ATOM 482 H HB3 . SER A 1 32 ? 22.311 25.827 8.478 1.0 26.01 ? 32 SER A HB3 1 32 . A ATOM 483 H HG . SER A 1 32 ? 20.536 24.654 9.058 1.0 31.2 ? 32 SER A HG 1 32 . A ATOM 484 N N . ASN A 1 33 ? 22.006 22.276 6.281 1.0 19.45 ? 33 ASN A N 1 33 . A ATOM 485 C CA . ASN A 1 33 ? 21.611 20.876 6.203 1.0 19.44 ? 33 ASN A CA 1 33 . A ATOM 486 C C . ASN A 1 33 ? 20.670 20.465 7.325 1.0 18.83 ? 33 ASN A C 1 33 . A ATOM 487 O O . ASN A 1 33 ? 20.332 19.280 7.418 1.0 20.84 ? 33 ASN A O 1 33 . A ATOM 488 C CB . ASN A 1 33 ? 22.809 19.966 6.106 1.0 21.66 ? 33 ASN A CB 1 33 . A ATOM 489 C CG . ASN A 1 33 ? 23.712 20.389 4.972 1.0 23.7 ? 33 ASN A CG 1 33 . A ATOM 490 O OD1 . ASN A 1 33 ? 23.305 20.572 3.843 1.0 22.77 ? 33 ASN A OD1 1 33 . A ATOM 491 N ND2 . ASN A 1 33 ? 24.995 20.592 5.227 1.0 29.49 ? 33 ASN A ND2 1 33 . A ATOM 492 H H . ASN A 1 33 ? 21.720 22.798 5.660 1.0 23.35 ? 33 ASN A H 1 33 . A ATOM 493 H HA . ASN A 1 33 ? 21.112 20.772 5.367 1.0 23.33 ? 33 ASN A HA 1 33 . A ATOM 494 H HB2 . ASN A 1 33 ? 23.303 19.991 6.940 1.0 26.0 ? 33 ASN A HB2 1 33 . A ATOM 495 H HB3 . ASN A 1 33 ? 22.511 19.055 5.959 1.0 26.0 ? 33 ASN A HB3 1 33 . A ATOM 496 H HD21 . ASN A 1 33 ? 25.523 20.848 4.599 1.0 35.39 ? 33 ASN A HD21 1 33 . A ATOM 497 H HD22 . ASN A 1 33 ? 25.300 20.467 6.022 1.0 35.39 ? 33 ASN A HD22 1 33 . A ATOM 498 N N . GLU A 1 34 ? 20.142 21.387 8.113 1.0 18.34 ? 34 GLU A N 1 34 . A ATOM 499 C CA . GLU A 1 34 ? 19.145 21.043 9.119 1.0 17.88 ? 34 GLU A CA 1 34 . A ATOM 500 C C . GLU A 1 34 ? 17.917 20.403 8.474 1.0 17.22 ? 34 GLU A C 1 34 . A ATOM 501 O O . GLU A 1 34 ? 17.432 20.870 7.462 1.0 18.44 ? 34 GLU A O 1 34 . A ATOM 502 C CB . GLU A 1 34 ? 18.708 22.310 9.880 1.0 18.76 ? 34 GLU A CB 1 34 . A ATOM 503 C CG . GLU A 1 34 ? 17.641 22.025 10.898 1.0 18.33 ? 34 GLU A CG 1 34 . A ATOM 504 C CD . GLU A 1 34 ? 17.131 23.280 11.606 1.0 18.73 ? 34 GLU A CD 1 34 . A ATOM 505 O OE1 . GLU A 1 34 ? 17.547 24.394 11.242 1.0 23.46 ? 34 GLU A OE1 1 34 . A ATOM 506 O OE2 . GLU A 1 34 ? 16.333 23.156 12.552 1.0 18.74 ? 34 GLU A OE2 1 34 . A ATOM 507 N N . ARG A 1 35 ? 17.419 19.341 9.114 1.0 17.49 ? 35 ARG A N 1 35 . A ATOM 508 C CA . ARG A 1 35 ? 16.211 18.609 8.714 1.0 16.89 ? 35 ARG A CA 1 35 . A ATOM 509 C C . ARG A 1 35 ? 15.099 18.865 9.692 1.0 17.04 ? 35 ARG A C 1 35 . A ATOM 510 O O . ARG A 1 35 ? 15.286 18.711 10.883 1.0 19.85 ? 35 ARG A O 1 35 . A ATOM 511 C CB . ARG A 1 35 ? 16.542 17.115 8.656 1.0 17.95 ? 35 ARG A CB 1 35 . A ATOM 512 C CG . ARG A 1 35 ? 17.656 16.793 7.679 1.0 20.18 ? 35 ARG A CG 1 35 . A ATOM 513 C CD . ARG A 1 35 ? 17.966 15.320 7.712 1.0 24.27 ? 35 ARG A CD 1 35 . A ATOM 514 N NE . ARG A 1 35 ? 18.690 14.998 8.896 1.0 38.77 ? 35 ARG A NE 1 35 . A ATOM 515 C CZ . ARG A 1 35 ? 18.957 13.781 9.399 1.0 55.62 ? 35 ARG A CZ 1 35 . A ATOM 516 N NH1 . ARG A 1 35 ? 18.521 12.706 8.737 1.0 43.24 ? 35 ARG A NH1 1 35 . A ATOM 517 N NH2 . ARG A 1 35 ? 19.648 13.740 10.545 1.0 63.01 ? 35 ARG A NH2 1 35 . A ATOM 518 H H . ARG A 1 35 ? 17.838 19.066 9.813 1.0 20.99 ? 35 ARG A H 1 35 . A ATOM 519 H HA . ARG A 1 35 ? 15.933 18.911 7.825 1.0 20.26 ? 35 ARG A HA 1 35 . A ATOM 520 H HB2 . ARG A 1 35 ? 16.802 16.814 9.541 1.0 21.54 ? 35 ARG A HB2 1 35 . A ATOM 521 H HB3 . ARG A 1 35 ? 15.745 16.625 8.399 1.0 21.54 ? 35 ARG A HB3 1 35 . A ATOM 522 H HG2 . ARG A 1 35 ? 17.388 17.049 6.783 1.0 24.22 ? 35 ARG A HG2 1 35 . A ATOM 523 H HG3 . ARG A 1 35 ? 18.451 17.298 7.912 1.0 24.22 ? 35 ARG A HG3 1 35 . A ATOM 524 H HD2 . ARG A 1 35 ? 17.140 14.812 7.687 1.0 29.13 ? 35 ARG A HD2 1 35 . A ATOM 525 H HD3 . ARG A 1 35 ? 18.492 15.079 6.933 1.0 29.13 ? 35 ARG A HD3 1 35 . A ATOM 526 H HE . ARG A 1 35 ? 18.995 15.666 9.345 1.0 46.52 ? 35 ARG A HE 1 35 . A ATOM 527 H HH11 . ARG A 1 35 ? 18.679 11.919 9.044 1.0 51.89 ? 35 ARG A HH11 1 35 . A ATOM 528 H HH12 . ARG A 1 35 ? 18.081 12.802 8.004 1.0 51.89 ? 35 ARG A HH12 1 35 . A ATOM 529 H HH21 . ARG A 1 35 ? 19.839 12.982 10.904 1.0 75.61 ? 35 ARG A HH21 1 35 . A ATOM 530 H HH22 . ARG A 1 35 ? 19.900 14.470 10.921 1.0 75.61 ? 35 ARG A HH22 1 35 . A ATOM 531 N N . TRP A 1 36 ? 13.938 19.283 9.195 1.0 16.41 ? 36 TRP A N 1 36 . A ATOM 532 C CA . TRP A 1 36 ? 12.778 19.557 10.019 1.0 16.4 ? 36 TRP A CA 1 36 . A ATOM 533 C C . TRP A 1 36 ? 11.617 18.763 9.456 1.0 16.15 ? 36 TRP A C 1 36 . A ATOM 534 O O . TRP A 1 36 ? 11.141 19.037 8.366 1.0 16.84 ? 36 TRP A O 1 36 . A ATOM 535 C CB . TRP A 1 36 ? 12.453 21.050 10.041 1.0 16.79 ? 36 TRP A CB 1 36 . A ATOM 536 C CG . TRP A 1 36 ? 11.305 21.360 10.938 1.0 16.57 ? 36 TRP A CG 1 36 . A ATOM 537 C CD1 . TRP A 1 36 ? 10.930 20.776 12.097 1.0 17.35 ? 36 TRP A CD1 1 36 . A ATOM 538 C CD2 . TRP A 1 36 ? 10.336 22.422 10.719 1.0 17.0 ? 36 TRP A CD2 1 36 . A ATOM 539 N NE1 . TRP A 1 36 ? 9.805 21.360 12.622 1.0 17.58 ? 36 TRP A NE1 1 36 . A ATOM 540 C CE2 . TRP A 1 36 ? 9.431 22.379 11.775 1.0 17.56 ? 36 TRP A CE2 1 36 . A ATOM 541 C CE3 . TRP A 1 36 ? 10.178 23.367 9.699 1.0 17.4 ? 36 TRP A CE3 1 36 . A ATOM 542 C CZ2 . TRP A 1 36 ? 8.354 23.271 11.855 1.0 19.58 ? 36 TRP A CZ2 1 36 . A ATOM 543 C CZ3 . TRP A 1 36 ? 9.108 24.237 9.789 1.0 18.95 ? 36 TRP A CZ3 1 36 . A ATOM 544 C CH2 . TRP A 1 36 ? 8.212 24.190 10.849 1.0 20.13 ? 36 TRP A CH2 1 36 . A ATOM 545 H H . TRP A 1 36 ? 13.873 19.395 8.345 1.0 19.69 ? 36 TRP A H 1 36 . A ATOM 546 H HA . TRP A 1 36 ? 12.958 19.255 10.934 1.0 19.67 ? 36 TRP A HA 1 36 . A ATOM 547 H HB2 . TRP A 1 36 ? 13.234 21.541 10.341 1.0 20.14 ? 36 TRP A HB2 1 36 . A ATOM 548 H HB3 . TRP A 1 36 ? 12.243 21.344 9.141 1.0 20.14 ? 36 TRP A HB3 1 36 . A ATOM 549 H HD1 . TRP A 1 36 ? 11.379 20.064 12.491 1.0 20.81 ? 36 TRP A HD1 1 36 . A ATOM 550 H HE1 . TRP A 1 36 ? 9.406 21.131 13.348 1.0 21.09 ? 36 TRP A HE1 1 36 . A ATOM 551 H HE3 . TRP A 1 36 ? 10.773 23.409 8.986 1.0 20.88 ? 36 TRP A HE3 1 36 . A ATOM 552 H HZ2 . TRP A 1 36 ? 7.757 23.241 12.568 1.0 23.49 ? 36 TRP A HZ2 1 36 . A ATOM 553 H HZ3 . TRP A 1 36 ? 8.984 24.871 9.120 1.0 22.74 ? 36 TRP A HZ3 1 36 . A ATOM 554 H HH2 . TRP A 1 36 ? 7.504 24.792 10.876 1.0 24.15 ? 36 TRP A HH2 1 36 . A ATOM 555 N N . LEU A 1 37 ? 11.173 17.744 10.215 1.0 16.26 ? 37 LEU A N 1 37 . A ATOM 556 C CA . LEU A 1 37 ? 10.185 16.765 9.776 1.0 16.02 ? 37 LEU A CA 1 37 . A ATOM 557 C C . LEU A 1 37 ? 9.044 16.702 10.778 1.0 15.96 ? 37 LEU A C 1 37 . A ATOM 558 O O . LEU A 1 37 ? 9.261 16.815 12.012 1.0 16.77 ? 37 LEU A O 1 37 . A ATOM 559 C CB . LEU A 1 37 ? 10.839 15.366 9.638 1.0 16.52 ? 37 LEU A CB 1 37 . A ATOM 560 C CG . LEU A 1 37 ? 11.570 15.116 8.333 1.0 17.8 ? 37 LEU A CG 1 37 . A ATOM 561 C CD1 . LEU A 1 37 ? 12.729 16.029 8.028 1.0 19.5 ? 37 LEU A CD1 1 37 . A ATOM 562 C CD2 . LEU A 1 37 ? 12.025 13.639 8.332 1.0 19.09 ? 37 LEU A CD2 1 37 . A ATOM 563 H H . LEU A 1 37 ? 11.493 17.666 11.009 1.0 19.51 ? 37 LEU A H 1 37 . A ATOM 564 H HA . LEU A 1 37 ? 9.830 17.038 8.905 1.0 19.23 ? 37 LEU A HA 1 37 . A ATOM 565 H HB2 . LEU A 1 37 ? 11.467 15.248 10.368 1.0 19.82 ? 37 LEU A HB2 1 37 . A ATOM 566 H HB3 . LEU A 1 37 ? 10.148 14.693 9.736 1.0 19.82 ? 37 LEU A HB3 1 37 . A ATOM 567 H HG . LEU A 1 37 ? 10.918 15.221 7.609 1.0 21.36 ? 37 LEU A HG 1 37 . A ATOM 568 H HD11 . LEU A 1 37 ? 13.102 15.798 7.174 1.0 29.25 ? 37 LEU A HD11 1 37 . A ATOM 569 H HD12 . LEU A 1 37 ? 13.400 15.931 8.707 1.0 29.25 ? 37 LEU A HD12 1 37 . A ATOM 570 H HD13 . LEU A 1 37 ? 12.423 16.939 8.008 1.0 29.25 ? 37 LEU A HD13 1 37 . A ATOM 571 H HD21 . LEU A 1 37 ? 11.273 13.072 8.518 1.0 28.63 ? 37 LEU A HD21 1 37 . A ATOM 572 H HD22 . LEU A 1 37 ? 12.697 13.510 9.006 1.0 28.63 ? 37 LEU A HD22 1 37 . A ATOM 573 H HD23 . LEU A 1 37 ? 12.389 13.417 7.472 1.0 28.63 ? 37 LEU A HD23 1 37 . A ATOM 574 N N . GLY A 1 38 ? 7.825 16.425 10.333 1.0 16.06 ? 38 GLY A N 1 38 . A ATOM 575 C CA . GLY A 1 38 ? 6.739 16.212 11.253 1.0 16.41 ? 38 GLY A CA 1 38 . A ATOM 576 C C . GLY A 1 38 ? 5.408 16.144 10.506 1.0 16.44 ? 38 GLY A C 1 38 . A ATOM 577 O O . GLY A 1 38 ? 5.366 15.972 9.315 1.0 16.88 ? 38 GLY A O 1 38 . A ATOM 578 H H . GLY A 1 38 ? 7.683 16.371 9.487 1.0 19.28 ? 38 GLY A H 1 38 . A ATOM 579 H HA2 . GLY A 1 38 ? 6.881 15.384 11.738 1.0 19.69 ? 38 GLY A HA2 1 38 . A ATOM 580 H HA3 . GLY A 1 38 ? 6.712 16.937 11.897 1.0 19.69 ? 38 GLY A HA3 1 38 . A ATOM 581 N N . CYS A 1 39 ? 4.338 16.216 11.304 1.0 17.07 ? 39 CYS A N 1 39 . A ATOM 582 C CA . CYS A 1 39 ? 2.950 16.257 10.837 1.0 18.0 ? 39 CYS A CA 1 39 . A ATOM 583 C C . CYS A 1 39 ? 2.508 17.712 10.737 1.0 18.14 ? 39 CYS A C 1 39 . A ATOM 584 O O . CYS A 1 39 ? 2.910 18.561 11.578 1.0 19.22 ? 39 CYS A O 1 39 . A ATOM 585 C CB . CYS A 1 39 ? 1.989 15.620 11.817 1.0 19.06 ? 39 CYS A CB 1 39 . A ATOM 586 S SG . CYS A 1 39 ? 2.262 13.912 12.298 1.0 18.87 ? 39 CYS A SG 1 39 . A ATOM 587 H H . CYS A 1 39 ? 4.474 16.241 12.153 1.0 20.48 ? 39 CYS A H 1 39 . A ATOM 588 H HA . CYS A 1 39 ? 2.876 15.822 9.962 1.0 21.6 ? 39 CYS A HA 1 39 . A ATOM 589 H HB2 . CYS A 1 39 ? 1.993 16.157 12.625 1.0 22.87 ? 39 CYS A HB2 1 39 . A ATOM 590 H HB3 . CYS A 1 39 ? 1.098 15.680 11.439 1.0 22.87 ? 39 CYS A HB3 1 39 . A ATOM 591 N N . ALA A 1 40 ? 1.614 18.042 9.807 1.0 18.75 ? 40 ALA A N 1 40 . A ATOM 592 C CA . ALA A 1 40 ? 1.107 19.421 9.728 1.0 19.56 ? 40 ALA A CA 1 40 . A ATOM 593 C C . ALA A 1 40 ? -0.288 19.423 9.104 1.0 20.25 ? 40 ALA A C 1 40 . A ATOM 594 O O . ALA A 1 40 ? -0.639 18.565 8.285 1.0 21.25 ? 40 ALA A O 1 40 . A ATOM 595 C CB . ALA A 1 40 ? 1.994 20.280 8.872 1.0 24.35 ? 40 ALA A CB 1 40 . A ATOM 596 H H . ALA A 1 40 ? 1.332 17.448 9.253 1.0 22.5 ? 40 ALA A H 1 40 . A ATOM 597 H HA . ALA A 1 40 ? 1.060 19.801 10.630 1.0 23.47 ? 40 ALA A HA 1 40 . A ATOM 598 H HB1 . ALA A 1 40 ? 2.878 20.299 9.245 1.0 36.52 ? 40 ALA A HB1 1 40 . A ATOM 599 H HB2 . ALA A 1 40 ? 1.640 21.172 8.840 1.0 36.52 ? 40 ALA A HB2 1 40 . A ATOM 600 H HB3 . ALA A 1 40 ? 2.029 19.918 7.984 1.0 36.52 ? 40 ALA A HB3 1 40 . A ATOM 601 N N . LYS A 1 41 ? -1.083 20.428 9.490 1.0 20.5 ? 41 LYS A N 1 41 . A ATOM 602 C CA . LYS A 1 41 ? -2.341 20.723 8.882 1.0 21.61 ? 41 LYS A CA 1 41 . A ATOM 603 C C . LYS A 1 41 ? -2.181 21.392 7.503 1.0 22.34 ? 41 LYS A C 1 41 . A ATOM 604 O O . LYS A 1 41 ? -3.000 21.159 6.613 1.0 26.14 ? 41 LYS A O 1 41 . A ATOM 605 C CB A LYS A 1 41 ? -3.133 21.671 9.748 0.5 24.23 ? 41 LYS A CB 1 41 . A ATOM 606 C CB B LYS A 1 41 ? -3.211 21.656 9.725 0.5 25.14 ? 41 LYS A CB 1 41 . A ATOM 607 C CG A LYS A 1 41 ? -4.572 21.941 9.420 0.5 27.96 ? 41 LYS A CG 1 41 . A ATOM 608 C CG B LYS A 1 41 ? -3.354 21.301 11.199 0.5 26.51 ? 41 LYS A CG 1 41 . A ATOM 609 C CD A LYS A 1 41 ? -5.338 22.585 10.543 0.5 34.61 ? 41 LYS A CD 1 41 . A ATOM 610 C CD B LYS A 1 41 ? -2.376 22.062 12.086 0.5 42.76 ? 41 LYS A CD 1 41 . A ATOM 611 C CE A LYS A 1 41 ? -4.525 22.876 11.798 0.5 36.05 ? 41 LYS A CE 1 41 . A ATOM 612 C CE B LYS A 1 41 ? -2.940 22.672 13.359 0.5 46.73 ? 41 LYS A CE 1 41 . A ATOM 613 N NZ A LYS A 1 41 ? -4.533 21.761 12.777 0.5 36.15 ? 41 LYS A NZ 1 41 . A ATOM 614 N NZ B LYS A 1 41 ? -1.912 23.279 14.260 0.5 54.02 ? 41 LYS A NZ 1 41 . A ATOM 615 H H . LYS A 1 41 ? -0.821 20.925 10.142 1.0 24.6 ? 41 LYS A H 1 41 . A ATOM 616 H HA A LYS A 1 41 ? -2.847 19.890 8.776 1.0 25.93 ? 41 LYS A HA 1 41 . A ATOM 617 H HB2 A LYS A 1 41 ? -3.100 21.332 10.657 0.5 29.07 ? 41 LYS A HB2 1 41 . A ATOM 618 H HB2 B LYS A 1 41 ? -2.842 22.551 9.664 0.5 30.17 ? 41 LYS A HB2 1 41 . A ATOM 619 H HB3 A LYS A 1 41 ? -2.669 22.523 9.747 0.5 29.07 ? 41 LYS A HB3 1 41 . A ATOM 620 H HB3 B LYS A 1 41 ? -4.097 21.681 9.332 0.5 30.17 ? 41 LYS A HB3 1 41 . A ATOM 621 H HG2 A LYS A 1 41 ? -4.613 22.520 8.642 0.5 33.55 ? 41 LYS A HG2 1 41 . A ATOM 622 H HG2 B LYS A 1 41 ? -4.260 21.498 11.485 0.5 31.81 ? 41 LYS A HG2 1 41 . A ATOM 623 H HG3 A LYS A 1 41 ? -5.003 21.104 9.187 0.5 33.55 ? 41 LYS A HG3 1 41 . A ATOM 624 H HG3 B LYS A 1 41 ? -3.209 20.349 11.310 0.5 31.81 ? 41 LYS A HG3 1 41 . A ATOM 625 H HD2 A LYS A 1 41 ? -5.715 23.418 10.221 0.5 41.53 ? 41 LYS A HD2 1 41 . A ATOM 626 H HD2 B LYS A 1 41 ? -1.659 21.456 12.333 0.5 51.31 ? 41 LYS A HD2 1 41 . A ATOM 627 H HD3 A LYS A 1 41 ? -6.077 22.004 10.784 0.5 41.53 ? 41 LYS A HD3 1 41 . A ATOM 628 H HD3 B LYS A 1 41 ? -1.982 22.774 11.559 0.5 51.31 ? 41 LYS A HD3 1 41 . A ATOM 629 H HE2 A LYS A 1 41 ? -3.608 23.063 11.542 0.5 43.27 ? 41 LYS A HE2 1 41 . A ATOM 630 H HE2 B LYS A 1 41 ? -3.584 23.356 13.116 0.5 56.08 ? 41 LYS A HE2 1 41 . A ATOM 631 H HE3 A LYS A 1 41 ? -4.881 23.671 12.225 0.5 43.27 ? 41 LYS A HE3 1 41 . A ATOM 632 H HE3 B LYS A 1 41 ? -3.415 21.983 13.849 0.5 56.08 ? 41 LYS A HE3 1 41 . A ATOM 633 H HZ1 A LYS A 1 41 ? -3.960 21.940 13.434 0.5 54.22 ? 41 LYS A HZ1 1 41 . A ATOM 634 H HZ1 B LYS A 1 41 ? -2.229 24.038 14.602 0.5 81.03 ? 41 LYS A HZ1 1 41 . A ATOM 635 H HZ2 A LYS A 1 41 ? -4.291 21.008 12.370 0.5 54.22 ? 41 LYS A HZ2 1 41 . A ATOM 636 H HZ2 B LYS A 1 41 ? -1.173 23.449 13.795 0.5 81.03 ? 41 LYS A HZ2 1 41 . A ATOM 637 H HZ3 A LYS A 1 41 ? -5.351 21.668 13.113 0.5 54.22 ? 41 LYS A HZ3 1 41 . A ATOM 638 H HZ3 B LYS A 1 41 ? -1.724 22.712 14.920 0.5 81.03 ? 41 LYS A HZ3 1 41 . A ATOM 639 N N . THR A 1 42 ? -1.196 22.220 7.338 1.0 24.8 ? 42 THR A N 1 42 . A ATOM 640 C CA . THR A 1 42 ? -0.907 22.939 6.113 1.0 27.0 ? 42 THR A CA 1 42 . A ATOM 641 C C . THR A 1 42 ? 0.500 22.597 5.722 1.0 25.61 ? 42 THR A C 1 42 . A ATOM 642 O O . THR A 1 42 ? 1.393 22.415 6.535 1.0 30.77 ? 42 THR A O 1 42 . A ATOM 643 C CB . THR A 1 42 ? -0.973 24.503 6.251 1.0 28.28 ? 42 THR A CB 1 42 . A ATOM 644 O OG1 . THR A 1 42 ? 0.081 24.927 7.154 1.0 39.07 ? 42 THR A OG1 1 42 . A ATOM 645 C CG2 . THR A 1 42 ? -2.332 24.938 6.733 1.0 36.62 ? 42 THR A CG2 1 42 . A ATOM 646 H H . THR A 1 42 ? -0.674 22.352 8.009 1.0 29.76 ? 42 THR A H 1 42 . A ATOM 647 H HA . THR A 1 42 ? -1.523 22.647 5.409 1.0 32.4 ? 42 THR A HA 1 42 . A ATOM 648 H HB . THR A 1 42 ? -0.810 24.902 5.371 1.0 33.93 ? 42 THR A HB 1 42 . A ATOM 649 H HG1 . THR A 1 42 ? 0.809 24.719 6.841 1.0 58.6 ? 42 THR A HG1 1 42 . A ATOM 650 H HG21 . THR A 1 42 ? -2.355 25.896 6.803 1.0 54.93 ? 42 THR A HG21 1 42 . A ATOM 651 H HG22 . THR A 1 42 ? -2.506 24.550 7.594 1.0 54.93 ? 42 THR A HG22 1 42 . A ATOM 652 H HG23 . THR A 1 42 ? -3.001 24.647 6.109 1.0 54.93 ? 42 THR A HG23 1 42 . A ATOM 653 N N . CYS A 1 43 ? 0.687 22.555 4.438 1.0 25.38 ? 43 CYS A N 1 43 . A ATOM 654 C CA . CYS A 1 43 ? 2.046 22.253 3.931 1.0 23.75 ? 43 CYS A CA 1 43 . A ATOM 655 C C . CYS A 1 43 ? 2.134 22.814 2.510 1.0 23.82 ? 43 CYS A C 1 43 . A ATOM 656 O O . CYS A 1 43 ? 1.292 22.557 1.679 1.0 26.44 ? 43 CYS A O 1 43 . A ATOM 657 C CB . CYS A 1 43 ? 2.288 20.753 3.950 1.0 23.42 ? 43 CYS A CB 1 43 . A ATOM 658 S SG . CYS A 1 43 ? 3.990 20.188 3.614 1.0 22.88 ? 43 CYS A SG 1 43 . A ATOM 659 H H . CYS A 1 43 ? 0.037 22.699 3.894 1.0 30.46 ? 43 CYS A H 1 43 . A ATOM 660 H HA . CYS A 1 43 ? 2.711 22.697 4.497 1.0 28.5 ? 43 CYS A HA 1 43 . A ATOM 661 H HB2 . CYS A 1 43 ? 2.026 20.417 4.822 1.0 28.1 ? 43 CYS A HB2 1 43 . A ATOM 662 H HB3 . CYS A 1 43 ? 1.701 20.345 3.295 1.0 28.1 ? 43 CYS A HB3 1 43 . A ATOM 663 N N . THR A 1 44 ? 3.099 23.652 2.276 1.0 25.42 ? 44 THR A N 1 44 . A ATOM 664 C CA . THR A 1 44 ? 3.369 24.296 1.000 1.0 27.2 ? 44 THR A CA 1 44 . A ATOM 665 C C . THR A 1 44 ? 4.729 23.825 0.490 1.0 24.96 ? 44 THR A C 1 44 . A ATOM 666 O O . THR A 1 44 ? 5.704 23.872 1.267 1.0 28.0 ? 44 THR A O 1 44 . A ATOM 667 C CB . THR A 1 44 ? 3.386 25.841 1.166 1.0 32.32 ? 44 THR A CB 1 44 . A ATOM 668 O OG1 . THR A 1 44 ? 2.144 26.222 1.696 1.0 41.68 ? 44 THR A OG1 1 44 . A ATOM 669 C CG2 . THR A 1 44 ? 3.602 26.514 -0.178 1.0 39.99 ? 44 THR A CG2 1 44 . A ATOM 670 H H . THR A 1 44 ? 3.622 23.843 2.931 1.0 30.5 ? 44 THR A H 1 44 . A ATOM 671 H HA . THR A 1 44 ? 2.675 24.045 0.355 1.0 32.64 ? 44 THR A HA 1 44 . A ATOM 672 H HB . THR A 1 44 ? 4.101 26.099 1.783 1.0 38.78 ? 44 THR A HB 1 44 . A ATOM 673 H HG1 . THR A 1 44 ? 2.020 25.833 2.407 1.0 62.52 ? 44 THR A HG1 1 44 . A ATOM 674 H HG21 . THR A 1 44 ? 3.619 27.467 -0.059 1.0 59.98 ? 44 THR A HG21 1 44 . A ATOM 675 H HG22 . THR A 1 44 ? 2.886 26.278 -0.772 1.0 59.98 ? 44 THR A HG22 1 44 . A ATOM 676 H HG23 . THR A 1 44 ? 4.437 26.223 -0.551 1.0 59.98 ? 44 THR A HG23 1 44 . A ATOM 677 N N . GLU A 1 45 ? 4.851 23.365 -0.711 1.0 24.44 ? 45 GLU A N 1 45 . A ATOM 678 C CA . GLU A 1 45 ? 6.145 23.009 -1.230 1.0 24.66 ? 45 GLU A CA 1 45 . A ATOM 679 C C . GLU A 1 45 ? 6.952 24.273 -1.455 1.0 23.36 ? 45 GLU A C 1 45 . A ATOM 680 O O . GLU A 1 45 ? 6.380 25.314 -1.834 1.0 25.74 ? 45 GLU A O 1 45 . A ATOM 681 C CB . GLU A 1 45 ? 5.958 22.157 -2.473 1.0 31.15 ? 45 GLU A CB 1 45 . A ATOM 682 C CG . GLU A 1 45 ? 5.364 20.879 -1.824 1.0 33.39 ? 45 GLU A CG 1 45 . A ATOM 683 C CD . GLU A 1 45 ? 5.674 19.658 -2.596 1.0 26.06 ? 45 GLU A CD 1 45 . A ATOM 684 O OE1 . GLU A 1 45 ? 5.801 19.762 -3.852 1.0 37.36 ? 45 GLU A OE1 1 45 . A ATOM 685 O OE2 . GLU A 1 45 ? 5.655 18.566 -2.010 1.0 26.28 ? 45 GLU A OE2 1 45 . A ATOM 686 N N . ILE A 1 46 ? 8.237 24.149 -1.153 1.0 20.79 ? 46 ILE A N 1 46 . A ATOM 687 C CA . ILE A 1 46 ? 9.173 25.281 -1.242 1.0 20.63 ? 46 ILE A CA 1 46 . A ATOM 688 C C . ILE A 1 46 ? 10.453 24.818 -1.909 1.0 19.7 ? 46 ILE A C 1 46 . A ATOM 689 O O . ILE A 1 46 ? 10.948 23.689 -1.654 1.0 19.72 ? 46 ILE A O 1 46 . A ATOM 690 C CB . ILE A 1 46 ? 9.504 25.871 0.176 1.0 20.89 ? 46 ILE A CB 1 46 . A ATOM 691 C CG1 . ILE A 1 46 ? 8.263 26.227 0.947 1.0 22.99 ? 46 ILE A CG1 1 46 . A ATOM 692 C CG2 . ILE A 1 46 ? 10.483 27.017 0.079 1.0 21.74 ? 46 ILE A CG2 1 46 . A ATOM 693 C CD1 . ILE A 1 46 ? 8.491 26.498 2.430 1.0 27.16 ? 46 ILE A CD1 1 46 . A ATOM 694 H H . ILE A 1 46 ? 8.532 23.383 -0.898 1.0 24.95 ? 46 ILE A H 1 46 . A ATOM 695 H HA . ILE A 1 46 ? 8.768 25.985 -1.791 1.0 24.76 ? 46 ILE A HA 1 46 . A ATOM 696 H HB . ILE A 1 46 ? 9.953 25.160 0.678 1.0 25.07 ? 46 ILE A HB 1 46 . A ATOM 697 H HG12 . ILE A 1 46 ? 7.865 27.016 0.546 1.0 27.59 ? 46 ILE A HG12 1 46 . A ATOM 698 H HG13 . ILE A 1 46 ? 7.625 25.501 0.859 1.0 27.59 ? 46 ILE A HG13 1 46 . A ATOM 699 H HG21 . ILE A 1 46 ? 11.265 26.730 -0.397 1.0 32.61 ? 46 ILE A HG21 1 46 . A ATOM 700 H HG22 . ILE A 1 46 ? 10.731 27.301 0.962 1.0 32.61 ? 46 ILE A HG22 1 46 . A ATOM 701 H HG23 . ILE A 1 46 ? 10.073 27.748 -0.389 1.0 32.61 ? 46 ILE A HG23 1 46 . A ATOM 702 H HD11 . ILE A 1 46 ? 7.662 26.754 2.840 1.0 40.75 ? 46 ILE A HD11 1 46 . A ATOM 703 H HD12 . ILE A 1 46 ? 9.131 27.207 2.531 1.0 40.75 ? 46 ILE A HD12 1 46 . A ATOM 704 H HD13 . ILE A 1 46 ? 8.825 25.703 2.852 1.0 40.75 ? 46 ILE A HD13 1 46 . A ATOM 705 N N . ASP A 1 47 ? 11.013 25.650 -2.786 1.0 20.74 ? 47 ASP A N 1 47 . A ATOM 706 C CA . ASP A 1 47 ? 12.313 25.358 -3.388 1.0 20.66 ? 47 ASP A CA 1 47 . A ATOM 707 C C . ASP A 1 47 ? 12.986 26.692 -3.641 1.0 21.74 ? 47 ASP A C 1 47 . A ATOM 708 O O . ASP A 1 47 ? 13.078 27.184 -4.770 1.0 27.57 ? 47 ASP A O 1 47 . A ATOM 709 C CB . ASP A 1 47 ? 12.150 24.539 -4.643 1.0 22.02 ? 47 ASP A CB 1 47 . A ATOM 710 C CG . ASP A 1 47 ? 13.421 23.927 -5.206 1.0 24.83 ? 47 ASP A CG 1 47 . A ATOM 711 O OD1 . ASP A 1 47 ? 13.430 23.527 -6.374 1.0 32.86 ? 47 ASP A OD1 1 47 . A ATOM 712 O OD2 . ASP A 1 47 ? 14.479 23.786 -4.505 1.0 28.25 ? 47 ASP A OD2 1 47 . A ATOM 713 H H . ASP A 1 47 ? 10.601 26.373 -3.003 1.0 24.89 ? 47 ASP A H 1 47 . A ATOM 714 H HA . ASP A 1 47 ? 12.851 24.849 -2.746 1.0 24.8 ? 47 ASP A HA 1 47 . A ATOM 715 H HB2 . ASP A 1 47 ? 11.522 23.823 -4.460 1.0 26.43 ? 47 ASP A HB2 1 47 . A ATOM 716 H HB3 . ASP A 1 47 ? 11.756 25.103 -5.326 1.0 26.43 ? 47 ASP A HB3 1 47 . A ATOM 717 N N . THR A 1 48 ? 13.599 27.289 -2.646 1.0 19.38 ? 48 THR A N 1 48 . A ATOM 718 C CA . THR A 1 48 ? 14.252 28.579 -2.698 1.0 19.56 ? 48 THR A CA 1 48 . A ATOM 719 C C . THR A 1 48 ? 15.747 28.462 -2.497 1.0 18.83 ? 48 THR A C 1 48 . A ATOM 720 O O . THR A 1 48 ? 16.264 27.366 -2.322 1.0 19.81 ? 48 THR A O 1 48 . A ATOM 721 C CB . THR A 1 48 ? 13.626 29.560 -1.681 1.0 20.42 ? 48 THR A CB 1 48 . A ATOM 722 O OG1 . THR A 1 48 ? 13.860 28.976 -0.427 1.0 20.65 ? 48 THR A OG1 1 48 . A ATOM 723 C CG2 . THR A 1 48 ? 12.146 29.761 -1.851 1.0 21.86 ? 48 THR A CG2 1 48 . A ATOM 724 H H . THR A 1 48 ? 13.615 26.875 -1.893 1.0 23.25 ? 48 THR A H 1 48 . A ATOM 725 H HA . THR A 1 48 ? 14.104 28.948 -3.594 1.0 23.47 ? 48 THR A HA 1 48 . A ATOM 726 H HB . THR A 1 48 ? 14.084 30.425 -1.733 1.0 24.5 ? 48 THR A HB 1 48 . A ATOM 727 H HG1 . THR A 1 48 ? 14.667 28.876 -0.319 1.0 30.97 ? 48 THR A HG1 1 48 . A ATOM 728 H HG21 . THR A 1 48 ? 11.826 30.370 -1.181 1.0 32.79 ? 48 THR A HG21 1 48 . A ATOM 729 H HG22 . THR A 1 48 ? 11.695 28.919 -1.759 1.0 32.79 ? 48 THR A HG22 1 48 . A ATOM 730 H HG23 . THR A 1 48 ? 11.970 30.124 -2.723 1.0 32.79 ? 48 THR A HG23 1 48 . A ATOM 731 N N . TRP A 1 49 ? 16.437 29.588 -2.419 1.0 19.28 ? 49 TRP A N 1 49 . A ATOM 732 C CA . TRP A 1 49 ? 17.872 29.544 -2.248 1.0 19.38 ? 49 TRP A CA 1 49 . A ATOM 733 C C . TRP A 1 49 ? 18.247 28.795 -0.957 1.0 19.13 ? 49 TRP A C 1 49 . A ATOM 734 O O . TRP A 1 49 ? 19.314 28.165 -0.897 1.0 19.97 ? 49 TRP A O 1 49 . A ATOM 735 C CB . TRP A 1 49 ? 18.463 30.977 -2.237 1.0 20.46 ? 49 TRP A CB 1 49 . A ATOM 736 C CG . TRP A 1 49 ? 18.145 31.741 -0.981 1.0 19.28 ? 49 TRP A CG 1 49 . A ATOM 737 C CD1 . TRP A 1 49 ? 17.025 32.449 -0.661 1.0 21.04 ? 49 TRP A CD1 1 49 . A ATOM 738 C CD2 . TRP A 1 49 ? 19.006 31.871 0.176 1.0 19.84 ? 49 TRP A CD2 1 49 . A ATOM 739 N NE1 . TRP A 1 49 ? 17.130 32.997 0.575 1.0 21.53 ? 49 TRP A NE1 1 49 . A ATOM 740 C CE2 . TRP A 1 49 ? 18.310 32.655 1.109 1.0 20.78 ? 49 TRP A CE2 1 49 . A ATOM 741 C CE3 . TRP A 1 49 ? 20.267 31.383 0.470 1.0 20.76 ? 49 TRP A CE3 1 49 . A ATOM 742 C CZ2 . TRP A 1 49 ? 18.842 32.962 2.343 1.0 22.37 ? 49 TRP A CZ2 1 49 . A ATOM 743 C CZ3 . TRP A 1 49 ? 20.799 31.713 1.716 1.0 21.14 ? 49 TRP A CZ3 1 49 . A ATOM 744 C CH2 . TRP A 1 49 ? 20.085 32.486 2.602 1.0 22.6 ? 49 TRP A CH2 1 49 . A ATOM 745 H H . TRP A 1 49 ? 16.033 30.345 -2.470 1.0 23.13 ? 49 TRP A H 1 49 . A ATOM 746 H HA . TRP A 1 49 ? 18.257 29.059 -3.007 1.0 23.25 ? 49 TRP A HA 1 49 . A ATOM 747 H HB2 . TRP A 1 49 ? 19.426 30.920 -2.335 1.0 24.56 ? 49 TRP A HB2 1 49 . A ATOM 748 H HB3 . TRP A 1 49 ? 18.116 31.466 -2.999 1.0 24.56 ? 49 TRP A HB3 1 49 . A ATOM 749 H HD1 . TRP A 1 49 ? 16.285 32.544 -1.218 1.0 25.25 ? 49 TRP A HD1 1 49 . A ATOM 750 H HE1 . TRP A 1 49 ? 16.534 33.487 0.956 1.0 25.83 ? 49 TRP A HE1 1 49 . A ATOM 751 H HE3 . TRP A 1 49 ? 20.739 30.860 -0.136 1.0 24.91 ? 49 TRP A HE3 1 49 . A ATOM 752 H HZ2 . TRP A 1 49 ? 18.373 33.470 2.965 1.0 26.84 ? 49 TRP A HZ2 1 49 . A ATOM 753 H HZ3 . TRP A 1 49 ? 21.645 31.406 1.950 1.0 25.37 ? 49 TRP A HZ3 1 49 . A ATOM 754 H HH2 . TRP A 1 49 ? 20.474 32.693 3.421 1.0 27.12 ? 49 TRP A HH2 1 49 . A ATOM 755 N N . ASN A 1 50 ? 17.431 28.890 0.094 1.0 18.38 ? 50 ASN A N 1 50 . A ATOM 756 C CA . ASN A 1 50 ? 17.763 28.358 1.393 1.0 18.55 ? 50 ASN A CA 1 50 . A ATOM 757 C C . ASN A 1 50 ? 16.843 27.216 1.902 1.0 18.7 ? 50 ASN A C 1 50 . A ATOM 758 O O . ASN A 1 50 ? 17.257 26.557 2.890 1.0 19.06 ? 50 ASN A O 1 50 . A ATOM 759 C CB . ASN A 1 50 ? 17.809 29.420 2.498 1.0 19.53 ? 50 ASN A CB 1 50 . A ATOM 760 C CG . ASN A 1 50 ? 16.530 30.185 2.701 1.0 20.02 ? 50 ASN A CG 1 50 . A ATOM 761 O OD1 . ASN A 1 50 ? 15.708 30.256 1.801 1.0 20.56 ? 50 ASN A OD1 1 50 . A ATOM 762 N ND2 . ASN A 1 50 ? 16.387 30.798 3.866 1.0 22.45 ? 50 ASN A ND2 1 50 . A ATOM 763 H H . ASN A 1 50 ? 16.674 29.286 -0.007 1.0 22.05 ? 50 ASN A H 1 50 . A ATOM 764 H HA . ASN A 1 50 ? 18.666 27.984 1.323 1.0 22.26 ? 50 ASN A HA 1 50 . A ATOM 765 H HB2 . ASN A 1 50 ? 18.043 28.985 3.333 1.0 23.43 ? 50 ASN A HB2 1 50 . A ATOM 766 H HB3 . ASN A 1 50 ? 18.515 30.051 2.289 1.0 23.43 ? 50 ASN A HB3 1 50 . A ATOM 767 H HD21 . ASN A 1 50 ? 15.687 31.274 4.018 1.0 26.94 ? 50 ASN A HD21 1 50 . A ATOM 768 H HD22 . ASN A 1 50 ? 16.993 30.719 4.471 1.0 26.94 ? 50 ASN A HD22 1 50 . A ATOM 769 N N . VAL A 1 51 ? 15.725 26.981 1.305 1.0 18.53 ? 51 VAL A N 1 51 . A ATOM 770 C CA . VAL A 1 51 ? 14.747 26.023 1.798 1.0 18.41 ? 51 VAL A CA 1 51 . A ATOM 771 C C . VAL A 1 51 ? 14.250 25.105 0.698 1.0 17.57 ? 51 VAL A C 1 51 . A ATOM 772 O O . VAL A 1 51 ? 13.833 25.532 -0.382 1.0 18.92 ? 51 VAL A O 1 51 . A ATOM 773 C CB . VAL A 1 51 ? 13.568 26.681 2.520 1.0 20.04 ? 51 VAL A CB 1 51 . A ATOM 774 C CG1 . VAL A 1 51 ? 12.477 25.705 2.914 1.0 20.39 ? 51 VAL A CG1 1 51 . A ATOM 775 C CG2 . VAL A 1 51 ? 14.082 27.469 3.752 1.0 22.41 ? 51 VAL A CG2 1 51 . A ATOM 776 H H . VAL A 1 51 ? 15.549 27.411 0.581 1.0 22.23 ? 51 VAL A H 1 51 . A ATOM 777 H HA . VAL A 1 51 ? 15.206 25.459 2.456 1.0 22.1 ? 51 VAL A HA 1 51 . A ATOM 778 H HB . VAL A 1 51 ? 13.171 27.330 1.902 1.0 24.05 ? 51 VAL A HB 1 51 . A ATOM 779 H HG11 . VAL A 1 51 ? 11.768 26.178 3.356 1.0 30.58 ? 51 VAL A HG11 1 51 . A ATOM 780 H HG12 . VAL A 1 51 ? 12.839 25.043 3.507 1.0 30.58 ? 51 VAL A HG12 1 51 . A ATOM 781 H HG13 . VAL A 1 51 ? 12.133 25.275 2.127 1.0 30.58 ? 51 VAL A HG13 1 51 . A ATOM 782 H HG21 . VAL A 1 51 ? 14.760 28.089 3.475 1.0 33.62 ? 51 VAL A HG21 1 51 . A ATOM 783 H HG22 . VAL A 1 51 ? 14.452 26.856 4.392 1.0 33.62 ? 51 VAL A HG22 1 51 . A ATOM 784 H HG23 . VAL A 1 51 ? 13.353 27.949 4.152 1.0 33.62 ? 51 VAL A HG23 1 51 . A ATOM 785 N N . TYR A 1 52 ? 14.193 23.830 1.023 1.0 18.1 ? 52 TYR A N 1 52 . A ATOM 786 C CA . TYR A 1 52 ? 13.447 22.823 0.253 1.0 18.54 ? 52 TYR A CA 1 52 . A ATOM 787 C C . TYR A 1 52 ? 12.387 22.270 1.204 1.0 18.81 ? 52 TYR A C 1 52 . A ATOM 788 O O . TYR A 1 52 ? 12.729 21.813 2.293 1.0 22.82 ? 52 TYR A O 1 52 . A ATOM 789 C CB . TYR A 1 52 ? 14.371 21.706 -0.192 1.0 19.17 ? 52 TYR A CB 1 52 . A ATOM 790 C CG . TYR A 1 52 ? 13.660 20.573 -0.855 1.0 20.57 ? 52 TYR A CG 1 52 . A ATOM 791 C CD1 . TYR A 1 52 ? 13.432 20.604 -2.187 1.0 22.48 ? 52 TYR A CD1 1 52 . A ATOM 792 C CD2 . TYR A 1 52 ? 13.216 19.473 -0.121 1.0 23.64 ? 52 TYR A CD2 1 52 . A ATOM 793 C CE1 . TYR A 1 52 ? 12.764 19.533 -2.803 1.0 25.2 ? 52 TYR A CE1 1 52 . A ATOM 794 C CE2 . TYR A 1 52 ? 12.530 18.447 -0.711 1.0 27.32 ? 52 TYR A CE2 1 52 . A ATOM 795 C CZ . TYR A 1 52 ? 12.302 18.501 -2.063 1.0 25.52 ? 52 TYR A CZ 1 52 . A ATOM 796 O OH . TYR A 1 52 ? 11.650 17.426 -2.604 1.0 32.0 ? 52 TYR A OH 1 52 . A ATOM 797 H H . TYR A 1 52 ? 14.617 23.571 1.725 1.0 21.72 ? 52 TYR A H 1 52 . A ATOM 798 H HA . TYR A 1 52 ? 13.020 23.240 -0.525 1.0 22.24 ? 52 TYR A HA 1 52 . A ATOM 799 H HB2 . TYR A 1 52 ? 15.027 22.068 -0.807 1.0 23.0 ? 52 TYR A HB2 1 52 . A ATOM 800 H HB3 . TYR A 1 52 ? 14.848 21.367 0.582 1.0 23.0 ? 52 TYR A HB3 1 52 . A ATOM 801 H HD1 . TYR A 1 52 ? 13.715 21.331 -2.693 1.0 26.97 ? 52 TYR A HD1 1 52 . A ATOM 802 H HD2 . TYR A 1 52 ? 13.390 19.436 0.792 1.0 28.37 ? 52 TYR A HD2 1 52 . A ATOM 803 H HE1 . TYR A 1 52 ? 12.639 19.535 -3.724 1.0 30.24 ? 52 TYR A HE1 1 52 . A ATOM 804 H HE2 . TYR A 1 52 ? 12.225 17.728 -0.207 1.0 32.79 ? 52 TYR A HE2 1 52 . A ATOM 805 H HH . TYR A 1 52 ? 11.577 17.530 -3.414 1.0 47.99 ? 52 TYR A HH 1 52 . A ATOM 806 N N . ASN A 1 53 ? 11.140 22.216 0.785 1.0 17.94 ? 53 ASN A N 1 53 . A ATOM 807 C CA . ASN A 1 53 ? 10.145 21.537 1.608 1.0 18.36 ? 53 ASN A CA 1 53 . A ATOM 808 C C . ASN A 1 53 ? 9.269 20.714 0.669 1.0 18.51 ? 53 ASN A C 1 53 . A ATOM 809 O O . ASN A 1 53 ? 8.738 21.240 -0.306 1.0 20.46 ? 53 ASN A O 1 53 . A ATOM 810 C CB . ASN A 1 53 ? 9.274 22.511 2.396 1.0 18.69 ? 53 ASN A CB 1 53 . A ATOM 811 C CG . ASN A 1 53 ? 8.301 21.804 3.322 1.0 19.27 ? 53 ASN A CG 1 53 . A ATOM 812 O OD1 . ASN A 1 53 ? 8.690 21.002 4.162 1.0 20.76 ? 53 ASN A OD1 1 53 . A ATOM 813 N ND2 . ASN A 1 53 ? 7.036 22.101 3.127 1.0 21.88 ? 53 ASN A ND2 1 53 . A ATOM 814 H H . ASN A 1 53 ? 10.915 22.576 0.038 1.0 21.53 ? 53 ASN A H 1 53 . A ATOM 815 H HA . ASN A 1 53 ? 10.601 20.935 2.233 1.0 22.03 ? 53 ASN A HA 1 53 . A ATOM 816 H HB2 . ASN A 1 53 ? 9.844 23.094 2.921 1.0 22.42 ? 53 ASN A HB2 1 53 . A ATOM 817 H HB3 . ASN A 1 53 ? 8.775 23.064 1.775 1.0 22.42 ? 53 ASN A HB3 1 53 . A ATOM 818 H HD21 . ASN A 1 53 ? 6.428 21.723 3.603 1.0 26.25 ? 53 ASN A HD21 1 53 . A ATOM 819 H HD22 . ASN A 1 53 ? 6.817 22.672 2.523 1.0 26.25 ? 53 ASN A HD22 1 53 . A ATOM 820 N N . LYS A 1 54 ? 9.044 19.485 1.084 1.0 17.55 ? 54 LYS A N 1 54 . A ATOM 821 C CA . LYS A 1 54 ? 8.199 18.515 0.387 1.0 18.39 ? 54 LYS A CA 1 54 . A ATOM 822 C C . LYS A 1 54 ? 7.082 18.090 1.308 1.0 17.86 ? 54 LYS A C 1 54 . A ATOM 823 O O . LYS A 1 54 ? 7.302 17.900 2.519 1.0 18.44 ? 54 LYS A O 1 54 . A ATOM 824 C CB . LYS A 1 54 ? 9.022 17.328 -0.063 1.0 20.52 ? 54 LYS A CB 1 54 . A ATOM 825 C CG . LYS A 1 54 ? 8.289 16.266 -0.805 1.0 24.85 ? 54 LYS A CG 1 54 . A ATOM 826 C CD A LYS A 1 54 ? 8.970 15.091 -1.427 0.5 21.71 ? 54 LYS A CD 1 54 . A ATOM 827 C CD B LYS A 1 54 ? 9.382 15.610 -1.699 0.5 32.04 ? 54 LYS A CD 1 54 . A ATOM 828 C CE A LYS A 1 54 ? 7.954 14.154 -2.035 0.5 20.75 ? 54 LYS A CE 1 54 . A ATOM 829 C CE B LYS A 1 54 ? 10.709 15.253 -1.102 0.5 35.13 ? 54 LYS A CE 1 54 . A ATOM 830 N NZ A LYS A 1 54 ? 7.158 14.707 -3.184 0.5 22.61 ? 54 LYS A NZ 1 54 . A ATOM 831 N NZ B LYS A 1 54 ? 11.973 15.048 -1.931 0.5 29.03 ? 54 LYS A NZ 1 54 . A ATOM 832 H H . LYS A 1 54 ? 9.421 19.234 1.815 1.0 21.06 ? 54 LYS A H 1 54 . A ATOM 833 H HA . LYS A 1 54 ? 7.810 18.946 -0.403 1.0 22.07 ? 54 LYS A HA 1 54 . A ATOM 834 H HB2 . LYS A 1 54 ? 9.740 17.653 -0.627 1.0 24.62 ? 54 LYS A HB2 1 54 . A ATOM 835 H HB3 . LYS A 1 54 ? 9.428 16.926 0.721 1.0 24.62 ? 54 LYS A HB3 1 54 . A ATOM 836 H HG2 A LYS A 1 54 ? 7.625 15.909 -0.194 1.0 29.82 ? 54 LYS A HG2 1 54 . A ATOM 837 H HG3 A LYS A 1 54 ? 7.801 16.711 -1.515 1.0 29.82 ? 54 LYS A HG3 1 54 . A ATOM 838 H HD2 A LYS A 1 54 ? 9.582 15.397 -2.114 0.5 26.06 ? 54 LYS A HD2 1 54 . A ATOM 839 H HD2 B LYS A 1 54 ? 9.003 14.799 -2.072 0.5 38.45 ? 54 LYS A HD2 1 54 . A ATOM 840 H HD3 A LYS A 1 54 ? 9.485 14.620 -0.753 0.5 26.06 ? 54 LYS A HD3 1 54 . A ATOM 841 H HD3 B LYS A 1 54 ? 9.549 16.212 -2.441 0.5 38.45 ? 54 LYS A HD3 1 54 . A ATOM 842 H HE2 A LYS A 1 54 ? 8.417 13.358 -2.340 0.5 24.9 ? 54 LYS A HE2 1 54 . A ATOM 843 H HE2 B LYS A 1 54 ? 10.914 15.945 -0.453 0.5 42.16 ? 54 LYS A HE2 1 54 . A ATOM 844 H HE3 A LYS A 1 54 ? 7.335 13.881 -1.339 0.5 24.9 ? 54 LYS A HE3 1 54 . A ATOM 845 H HE3 B LYS A 1 54 ? 10.573 14.435 -0.599 0.5 42.16 ? 54 LYS A HE3 1 54 . A ATOM 846 H HZ1 A LYS A 1 54 ? 6.616 14.076 -3.500 0.5 33.92 ? 54 LYS A HZ1 1 54 . A ATOM 847 H HZ1 B LYS A 1 54 ? 12.668 14.929 -1.387 0.5 43.54 ? 54 LYS A HZ1 1 54 . A ATOM 848 H HZ2 A LYS A 1 54 ? 7.712 14.972 -3.828 0.5 33.92 ? 54 LYS A HZ2 1 54 . A ATOM 849 H HZ2 B LYS A 1 54 ? 12.114 15.765 -2.439 0.5 43.54 ? 54 LYS A HZ2 1 54 . A ATOM 850 H HZ3 A LYS A 1 54 ? 6.675 15.400 -2.904 0.5 33.92 ? 54 LYS A HZ3 1 54 . A ATOM 851 H HZ3 B LYS A 1 54 ? 11.875 14.331 -2.449 0.5 43.54 ? 54 LYS A HZ3 1 54 . A ATOM 852 N N . CYS A 1 55 ? 5.921 17.877 0.731 1.0 19.02 ? 55 CYS A N 1 55 . A ATOM 853 C CA . CYS A 1 55 ? 4.712 17.483 1.424 1.0 19.51 ? 55 CYS A CA 1 55 . A ATOM 854 C C . CYS A 1 55 ? 4.202 16.128 0.948 1.0 19.52 ? 55 CYS A C 1 55 . A ATOM 855 O O . CYS A 1 55 ? 4.231 15.855 -0.242 1.0 22.35 ? 55 CYS A O 1 55 . A ATOM 856 C CB . CYS A 1 55 ? 3.592 18.562 1.139 1.0 22.1 ? 55 CYS A CB 1 55 . A ATOM 857 S SG . CYS A 1 55 ? 4.095 20.232 1.590 1.0 22.84 ? 55 CYS A SG 1 55 . A ATOM 858 H H . CYS A 1 55 ? 5.876 17.980 -0.122 1.0 22.82 ? 55 CYS A H 1 55 . A ATOM 859 H HA . CYS A 1 55 ? 4.888 17.444 2.387 1.0 23.41 ? 55 CYS A HA 1 55 . A ATOM 860 H HB2 . CYS A 1 55 ? 3.369 18.543 0.195 1.0 26.52 ? 55 CYS A HB2 1 55 . A ATOM 861 H HB3 . CYS A 1 55 ? 2.793 18.327 1.637 1.0 26.52 ? 55 CYS A HB3 1 55 . A ATOM 862 N N . CYS A 1 56 ? 3.707 15.304 1.856 1.0 18.24 ? 56 CYS A N 1 56 . A ATOM 863 C CA . CYS A 1 56 ? 3.139 14.006 1.454 1.0 19.28 ? 56 CYS A CA 1 56 . A ATOM 864 C C . CYS A 1 56 ? 2.059 13.650 2.409 1.0 18.96 ? 56 CYS A C 1 56 . A ATOM 865 O O . CYS A 1 56 ? 1.972 14.209 3.532 1.0 21.04 ? 56 CYS A O 1 56 . A ATOM 866 C CB . CYS A 1 56 ? 4.222 12.937 1.318 1.0 20.29 ? 56 CYS A CB 1 56 . A ATOM 867 S SG . CYS A 1 56 ? 5.203 12.628 2.802 1.0 20.23 ? 56 CYS A SG 1 56 . A ATOM 868 H H . CYS A 1 56 ? 3.716 15.528 2.687 1.0 21.89 ? 56 CYS A H 1 56 . A ATOM 869 H HA . CYS A 1 56 ? 2.727 14.124 0.572 1.0 23.14 ? 56 CYS A HA 1 56 . A ATOM 870 H HB2 . CYS A 1 56 ? 3.800 12.106 1.051 1.0 24.35 ? 56 CYS A HB2 1 56 . A ATOM 871 H HB3 . CYS A 1 56 ? 4.823 13.201 0.603 1.0 24.35 ? 56 CYS A HB3 1 56 . A ATOM 872 N N . THR A 1 57 ? 1.142 12.730 2.068 1.0 18.92 ? 57 THR A N 1 57 . A ATOM 873 C CA . THR A 1 57 ? -0.082 12.497 2.829 1.0 20.11 ? 57 THR A CA 1 57 . A ATOM 874 C C . THR A 1 57 ? -0.318 11.060 3.262 1.0 21.45 ? 57 THR A C 1 57 . A ATOM 875 O O . THR A 1 57 ? -1.457 10.702 3.585 1.0 23.33 ? 57 THR A O 1 57 . A ATOM 876 C CB . THR A 1 57 ? -1.321 13.008 2.057 1.0 20.31 ? 57 THR A CB 1 57 . A ATOM 877 O OG1 . THR A 1 57 ? -1.436 12.317 0.814 1.0 20.53 ? 57 THR A OG1 1 57 . A ATOM 878 C CG2 . THR A 1 57 ? -1.227 14.480 1.779 1.0 20.14 ? 57 THR A CG2 1 57 . A ATOM 879 H H . THR A 1 57 ? 1.283 12.253 1.366 1.0 22.7 ? 57 THR A H 1 57 . A ATOM 880 H HA . THR A 1 57 ? -0.015 13.033 3.647 1.0 24.13 ? 57 THR A HA 1 57 . A ATOM 881 H HB . THR A 1 57 ? -2.124 12.836 2.592 1.0 24.38 ? 57 THR A HB 1 57 . A ATOM 882 H HG1 . THR A 1 57 ? -1.494 11.511 0.954 1.0 30.79 ? 57 THR A HG1 1 57 . A ATOM 883 H HG21 . THR A 1 57 ? -2.007 14.765 1.297 1.0 30.21 ? 57 THR A HG21 1 57 . A ATOM 884 H HG22 . THR A 1 57 ? -0.444 14.657 1.252 1.0 30.21 ? 57 THR A HG22 1 57 . A ATOM 885 H HG23 . THR A 1 57 ? -1.170 14.959 2.608 1.0 30.21 ? 57 THR A HG23 1 57 . A ATOM 886 N N . THR A 1 58 ? 0.712 10.243 3.387 1.0 21.74 ? 58 THR A N 1 58 . A ATOM 887 C CA . THR A 1 58 ? 0.541 8.891 3.888 1.0 21.74 ? 58 THR A CA 1 58 . A ATOM 888 C C . THR A 1 58 ? 1.536 8.612 5.017 1.0 20.32 ? 58 THR A C 1 58 . A ATOM 889 O O . THR A 1 58 ? 2.531 9.238 5.210 1.0 19.98 ? 58 THR A O 1 58 . A ATOM 890 C CB . THR A 1 58 ? 0.628 7.817 2.808 1.0 26.15 ? 58 THR A CB 1 58 . A ATOM 891 O OG1 . THR A 1 58 ? 1.939 7.917 2.193 1.0 29.08 ? 58 THR A OG1 1 58 . A ATOM 892 C CG2 . THR A 1 58 ? -0.340 8.031 1.670 1.0 35.44 ? 58 THR A CG2 1 58 . A ATOM 893 H H . THR A 1 58 ? 1.498 10.516 3.169 1.0 26.09 ? 58 THR A H 1 58 . A ATOM 894 H HA . THR A 1 58 ? -0.358 8.838 4.276 1.0 26.09 ? 58 THR A HA 1 58 . A ATOM 895 H HB . THR A 1 58 ? 0.502 6.928 3.200 1.0 31.38 ? 58 THR A HB 1 58 . A ATOM 896 H HG1 . THR A 1 58 ? 2.518 7.817 2.766 1.0 43.62 ? 58 THR A HG1 1 58 . A ATOM 897 H HG21 . THR A 1 58 ? -0.218 7.342 1.012 1.0 53.16 ? 58 THR A HG21 1 58 . A ATOM 898 H HG22 . THR A 1 58 ? -0.179 8.888 1.269 1.0 53.16 ? 58 THR A HG22 1 58 . A ATOM 899 H HG23 . THR A 1 58 ? -1.239 7.998 2.004 1.0 53.16 ? 58 THR A HG23 1 58 . A ATOM 900 N N . ASN A 1 59 ? 1.183 7.540 5.767 1.0 20.16 ? 59 ASN A N 1 59 . A ATOM 901 C CA . ASN A 1 59 ? 1.900 7.160 6.953 1.0 19.15 ? 59 ASN A CA 1 59 . A ATOM 902 C C . ASN A 1 59 ? 3.405 7.036 6.675 1.0 19.42 ? 59 ASN A C 1 59 . A ATOM 903 O O . ASN A 1 59 ? 3.857 6.344 5.793 1.0 19.9 ? 59 ASN A O 1 59 . A ATOM 904 C CB . ASN A 1 59 ? 1.328 5.830 7.439 1.0 20.53 ? 59 ASN A CB 1 59 . A ATOM 905 C CG . ASN A 1 59 ? 1.912 5.374 8.763 1.0 21.76 ? 59 ASN A CG 1 59 . A ATOM 906 O OD1 . ASN A 1 59 ? 2.612 4.373 8.890 1.0 26.96 ? 59 ASN A OD1 1 59 . A ATOM 907 N ND2 . ASN A 1 59 ? 1.585 6.126 9.750 1.0 21.92 ? 59 ASN A ND2 1 59 . A ATOM 908 H H . ASN A 1 59 ? 0.505 7.070 5.524 1.0 24.2 ? 59 ASN A H 1 59 . A ATOM 909 H HA . ASN A 1 59 ? 1.758 7.840 7.645 1.0 22.98 ? 59 ASN A HA 1 59 . A ATOM 910 H HB2 . ASN A 1 59 ? 0.366 5.916 7.532 1.0 24.64 ? 59 ASN A HB2 1 59 . A ATOM 911 H HB3 . ASN A 1 59 ? 1.499 5.150 6.768 1.0 24.64 ? 59 ASN A HB3 1 59 . A ATOM 912 H HD21 . ASN A 1 59 ? 1.857 5.936 10.544 1.0 26.3 ? 59 ASN A HD21 1 59 . A ATOM 913 H HD22 . ASN A 1 59 ? 1.092 6.818 9.619 1.0 26.3 ? 59 ASN A HD22 1 59 . A ATOM 914 N N . LEU A 1 60 ? 4.201 7.735 7.469 1.0 19.24 ? 60 LEU A N 1 60 . A ATOM 915 C CA . LEU A 1 60 ? 5.650 7.682 7.470 1.0 19.16 ? 60 LEU A CA 1 60 . A ATOM 916 C C . LEU A 1 60 ? 6.244 7.933 6.090 1.0 19.61 ? 60 LEU A C 1 60 . A ATOM 917 O O . LEU A 1 60 ? 7.260 7.379 5.684 1.0 22.75 ? 60 LEU A O 1 60 . A ATOM 918 C CB . LEU A 1 60 ? 6.131 6.339 8.065 1.0 20.92 ? 60 LEU A CB 1 60 . A ATOM 919 C CG . LEU A 1 60 ? 5.746 6.120 9.530 1.0 20.08 ? 60 LEU A CG 1 60 . A ATOM 920 C CD1 . LEU A 1 60 ? 6.234 4.735 10.013 1.0 23.17 ? 60 LEU A CD1 1 60 . A ATOM 921 C CD2 . LEU A 1 60 ? 6.316 7.203 10.408 1.0 20.18 ? 60 LEU A CD2 1 60 . A ATOM 922 H H . LEU A 1 60 ? 3.827 8.267 8.032 1.0 23.09 ? 60 LEU A H 1 60 . A ATOM 923 H HA . LEU A 1 60 ? 5.969 8.396 8.061 1.0 23.0 ? 60 LEU A HA 1 60 . A ATOM 924 H HB2 . LEU A 1 60 ? 5.761 5.615 7.536 1.0 25.1 ? 60 LEU A HB2 1 60 . A ATOM 925 H HB3 . LEU A 1 60 ? 7.097 6.294 7.988 1.0 25.1 ? 60 LEU A HB3 1 60 . A ATOM 926 H HG . LEU A 1 60 ? 4.769 6.146 9.600 1.0 24.1 ? 60 LEU A HG 1 60 . A ATOM 927 H HD11 . LEU A 1 60 ? 5.875 4.052 9.441 1.0 34.76 ? 60 LEU A HD11 1 60 . A ATOM 928 H HD12 . LEU A 1 60 ? 5.936 4.587 10.913 1.0 34.76 ? 60 LEU A HD12 1 60 . A ATOM 929 H HD13 . LEU A 1 60 ? 7.193 4.705 9.984 1.0 34.76 ? 60 LEU A HD13 1 60 . A ATOM 930 H HD21 . LEU A 1 60 ? 5.993 8.058 10.113 1.0 30.27 ? 60 LEU A HD21 1 60 . A ATOM 931 H HD22 . LEU A 1 60 ? 7.274 7.188 10.354 1.0 30.27 ? 60 LEU A HD22 1 60 . A ATOM 932 H HD23 . LEU A 1 60 ? 6.044 7.055 11.317 1.0 30.27 ? 60 LEU A HD23 1 60 . A ATOM 933 N N . CYS A 1 61 ? 5.626 8.842 5.347 1.0 19.68 ? 61 CYS A N 1 61 . A ATOM 934 C CA . CYS A 1 61 ? 6.005 9.122 3.965 1.0 19.84 ? 61 CYS A CA 1 61 . A ATOM 935 C C . CYS A 1 61 ? 7.216 10.046 3.846 1.0 19.26 ? 61 CYS A C 1 61 . A ATOM 936 O O . CYS A 1 61 ? 7.839 10.121 2.793 1.0 21.29 ? 61 CYS A O 1 61 . A ATOM 937 C CB . CYS A 1 61 ? 4.839 9.683 3.169 1.0 20.41 ? 61 CYS A CB 1 61 . A ATOM 938 S SG . CYS A 1 61 ? 4.098 11.220 3.778 1.0 19.82 ? 61 CYS A SG 1 61 . A ATOM 939 H H . CYS A 1 61 ? 4.975 9.285 5.693 1.0 23.62 ? 61 CYS A H 1 61 . A ATOM 940 H HA . CYS A 1 61 ? 6.252 8.267 3.554 1.0 23.8 ? 61 CYS A HA 1 61 . A ATOM 941 H HB2 . CYS A 1 61 ? 5.139 9.833 2.259 1.0 24.49 ? 61 CYS A HB2 1 61 . A ATOM 942 H HB3 . CYS A 1 61 ? 4.144 9.007 3.135 1.0 24.49 ? 61 CYS A HB3 1 61 . A ATOM 943 N N . ASN A 1 62 ? 7.547 10.797 4.912 1.0 18.87 ? 62 ASN A N 1 62 . A ATOM 944 C CA . ASN A 1 62 ? 8.609 11.790 4.886 1.0 18.23 ? 62 ASN A CA 1 62 . A ATOM 945 C C . ASN A 1 62 ? 9.948 11.146 5.252 1.0 19.84 ? 62 ASN A C 1 62 . A ATOM 946 O O . ASN A 1 62 ? 10.599 11.439 6.274 1.0 21.52 ? 62 ASN A O 1 62 . A ATOM 947 C CB . ASN A 1 62 ? 8.296 12.976 5.770 1.0 17.86 ? 62 ASN A CB 1 62 . A ATOM 948 C CG . ASN A 1 62 ? 8.027 12.634 7.216 1.0 16.38 ? 62 ASN A CG 1 62 . A ATOM 949 O OD1 . ASN A 1 62 ? 7.672 11.513 7.579 1.0 17.18 ? 62 ASN A OD1 1 62 . A ATOM 950 N ND2 . ASN A 1 62 ? 8.164 13.659 8.076 1.0 16.73 ? 62 ASN A ND2 1 62 . A ATOM 951 H H . ASN A 1 62 ? 7.110 10.683 5.644 1.0 22.64 ? 62 ASN A H 1 62 . A ATOM 952 H HA . ASN A 1 62 ? 8.682 12.120 3.966 1.0 21.88 ? 62 ASN A HA 1 62 . A ATOM 953 H HB2 . ASN A 1 62 ? 9.043 13.594 5.732 1.0 21.43 ? 62 ASN A HB2 1 62 . A ATOM 954 H HB3 . ASN A 1 62 ? 7.520 13.433 5.410 1.0 21.43 ? 62 ASN A HB3 1 62 . A ATOM 955 H HD21 . ASN A 1 62 ? 8.001 13.542 8.912 1.0 20.08 ? 62 ASN A HD21 1 62 . A ATOM 956 H HD22 . ASN A 1 62 ? 8.413 14.430 7.790 1.0 20.08 ? 62 ASN A HD22 1 62 . A ATOM 957 N N . THR A 1 63 ? 10.429 10.192 4.454 1.0 22.62 ? 63 THR A N 1 63 . A ATOM 958 C CA . THR A 1 63 ? 11.696 9.499 4.580 1.0 22.92 ? 63 THR A CA 1 63 . A ATOM 959 C C . THR A 1 63 ? 12.910 10.287 4.052 1.0 28.88 ? 63 THR A C 1 63 . A ATOM 960 O O . THR A 1 63 ? 14.059 9.976 4.379 1.0 34.17 ? 63 THR A O 1 63 . A ATOM 961 C CB . THR A 1 63 ? 11.664 8.168 3.792 1.0 24.81 ? 63 THR A CB 1 63 . A ATOM 962 O OG1 . THR A 1 63 ? 11.196 8.366 2.430 1.0 25.81 ? 63 THR A OG1 1 63 . A ATOM 963 C CG2 . THR A 1 63 ? 10.666 7.255 4.470 1.0 28.96 ? 63 THR A CG2 1 63 . A ATOM 964 O OXT . THR A 1 63 ? 12.691 11.214 3.249 1.0 33.85 ? 63 THR A OXT 1 63 . A ATOM 965 H H . THR A 1 63 ? 9.933 9.964 3.790 1.0 27.14 ? 63 THR A H 1 63 . A ATOM 966 H HA . THR A 1 63 ? 11.845 9.295 5.527 1.0 27.51 ? 63 THR A HA 1 63 . A ATOM 967 H HB . THR A 1 63 ? 12.552 7.756 3.788 1.0 29.77 ? 63 THR A HB 1 63 . A ATOM 968 H HG1 . THR A 1 63 ? 11.717 8.857 2.030 1.0 38.71 ? 63 THR A HG1 1 63 . A ATOM 969 H HG21 . THR A 1 63 ? 10.646 6.409 4.016 1.0 43.43 ? 63 THR A HG21 1 63 . A ATOM 970 H HG22 . THR A 1 63 ? 9.794 7.655 4.440 1.0 43.43 ? 63 THR A HG22 1 63 . A ATOM 971 H HG23 . THR A 1 63 ? 10.925 7.121 5.385 1.0 43.43 ? 63 THR A HG23 1 63 . A HETATM 972 O O . HOH B 2 . ? 5.162 22.953 7.435 1.0 63.95 ? 101 HOH B O 1 101 . A HETATM 973 O O . HOH B 2 . ? 11.666 17.285 13.117 1.0 17.35 ? 102 HOH B O 1 102 . A HETATM 974 O O . HOH B 2 . ? 16.732 18.530 13.100 1.0 19.59 ? 103 HOH B O 1 103 . A HETATM 975 O O . HOH B 2 . ? 9.855 7.032 17.836 1.0 22.73 ? 104 HOH B O 1 104 . A HETATM 976 O O . HOH B 2 . ? 18.948 18.369 11.458 1.0 21.2 ? 105 HOH B O 1 105 . A HETATM 977 O O . HOH B 2 . ? -3.306 12.208 5.030 1.0 26.26 ? 106 HOH B O 1 106 . A HETATM 978 O O . HOH B 2 . ? 8.621 20.612 15.088 1.0 31.13 ? 107 HOH B O 1 107 . A HETATM 979 O O . HOH B 2 . ? 7.188 15.166 3.183 1.0 21.21 ? 108 HOH B O 1 108 . A HETATM 980 O O . HOH B 2 . ? 18.458 7.842 12.397 1.0 30.35 ? 109 HOH B O 1 109 . A HETATM 981 O O . HOH B 2 . ? -3.542 12.365 9.817 1.0 29.61 ? 110 HOH B O 1 110 . A HETATM 982 O O . HOH B 2 . ? 16.364 26.691 11.332 1.0 24.36 ? 111 HOH B O 1 111 . A HETATM 983 O O . HOH B 2 . ? 19.952 25.480 10.615 1.0 27.33 ? 112 HOH B O 1 112 . A HETATM 984 O O . HOH B 2 . ? 8.846 13.651 1.737 1.0 30.85 ? 113 HOH B O 1 113 . A HETATM 985 O O . HOH B 2 . ? 11.220 5.407 15.810 1.0 25.1 ? 114 HOH B O 1 114 . A HETATM 986 O O . HOH B 2 . ? 3.339 10.216 18.940 1.0 29.77 ? 115 HOH B O 1 115 . A HETATM 987 O O . HOH B 2 . ? 2.363 23.227 -2.666 1.0 32.76 ? 116 HOH B O 1 116 . A HETATM 988 O O . HOH B 2 . ? 18.064 9.865 10.594 1.0 29.55 ? 117 HOH B O 1 117 . A HETATM 989 O O . HOH B 2 . ? 1.593 15.659 15.373 1.0 22.63 ? 118 HOH B O 1 118 . A HETATM 990 O O . HOH B 2 . ? 12.266 18.251 15.582 1.0 23.12 ? 119 HOH B O 1 119 . A HETATM 991 O O . HOH B 2 . ? 8.114 17.788 14.401 1.0 31.46 ? 120 HOH B O 1 120 . A HETATM 992 O O . HOH B 2 . ? -1.562 6.530 5.573 1.0 27.02 ? 121 HOH B O 1 121 . A HETATM 993 O O . HOH B 2 . ? 13.469 31.400 0.966 1.0 27.58 ? 122 HOH B O 1 122 . A HETATM 994 O O . HOH B 2 . ? 10.044 10.579 21.257 1.0 35.58 ? 123 HOH B O 1 123 . A HETATM 995 O O . HOH B 2 . ? 12.839 10.402 8.089 1.0 26.56 ? 124 HOH B O 1 124 . A HETATM 996 O O . HOH B 2 . ? -7.825 16.864 14.246 1.0 28.7 ? 125 HOH B O 1 125 . A HETATM 997 O O . HOH B 2 . ? 4.207 16.629 14.204 1.0 27.82 ? 126 HOH B O 1 126 . A HETATM 998 O O . HOH B 2 . ? 15.396 34.496 2.367 1.0 31.45 ? 127 HOH B O 1 127 . A HETATM 999 O O . HOH B 2 . ? 17.497 15.106 2.145 1.0 31.77 ? 128 HOH B O 1 128 . A HETATM 1000 O O . HOH B 2 . ? 9.459 27.901 -3.687 1.0 32.27 ? 129 HOH B O 1 129 . A HETATM 1001 O O . HOH B 2 . ? -3.935 10.803 12.079 1.0 24.95 ? 130 HOH B O 1 130 . A HETATM 1002 O O . HOH B 2 . ? -0.350 6.494 15.919 1.0 40.47 ? 131 HOH B O 1 131 . A HETATM 1003 O O . HOH B 2 . ? 7.848 11.301 18.800 1.0 37.13 ? 132 HOH B O 1 132 . A HETATM 1004 O O . HOH B 2 . ? 9.419 20.785 -3.351 1.0 42.13 ? 133 HOH B O 1 133 . A HETATM 1005 O O . HOH B 2 . ? 15.903 27.183 -5.782 1.0 32.84 ? 134 HOH B O 1 134 . A HETATM 1006 O O . HOH B 2 . ? 18.597 30.073 6.159 1.0 33.91 ? 135 HOH B O 1 135 . A HETATM 1007 O O . HOH B 2 . ? 20.072 28.140 9.917 1.0 44.94 ? 136 HOH B O 1 136 . A HETATM 1008 O O . HOH B 2 . ? -2.282 5.935 8.324 1.0 39.54 ? 137 HOH B O 1 137 . A HETATM 1009 O O . HOH B 2 . ? 12.956 11.050 -0.384 1.0 43.61 ? 138 HOH B O 1 138 . A HETATM 1010 O O . HOH B 2 . ? 18.608 23.929 -5.267 1.0 30.49 ? 139 HOH B O 1 139 . A HETATM 1011 O O . HOH B 2 . ? 0.177 4.848 11.803 1.0 36.63 ? 140 HOH B O 1 140 . A HETATM 1012 O O . HOH B 2 . ? 20.865 17.304 8.443 1.0 63.45 ? 141 HOH B O 1 141 . A HETATM 1013 O O . HOH B 2 . ? 4.918 16.386 -2.764 1.0 28.7 ? 142 HOH B O 1 142 . A HETATM 1014 O O . HOH B 2 . ? 8.984 7.950 1.168 1.0 36.39 ? 143 HOH B O 1 143 . A HETATM 1015 O O . HOH B 2 . ? 10.965 12.038 1.460 1.0 42.8 ? 144 HOH B O 1 144 . A HETATM 1016 O O . HOH B 2 . ? 15.784 14.005 5.057 1.0 42.43 ? 145 HOH B O 1 145 . A HETATM 1017 O O . HOH B 2 . ? 14.301 7.557 6.951 1.0 45.05 ? 146 HOH B O 1 146 . A HETATM 1018 O O . HOH B 2 . ? 15.206 20.996 -5.337 1.0 38.8 ? 147 HOH B O 1 147 . A HETATM 1019 O O . HOH B 2 . ? -4.244 7.104 9.658 1.0 46.81 ? 148 HOH B O 1 148 . A HETATM 1020 O O . HOH B 2 . ? -6.947 19.838 8.061 1.0 45.66 ? 149 HOH B O 1 149 . A HETATM 1021 O O . HOH B 2 . ? 3.541 3.504 11.669 1.0 36.96 ? 150 HOH B O 1 150 . A HETATM 1022 O O . HOH B 2 . ? 7.664 11.607 0.285 1.0 34.84 ? 151 HOH B O 1 151 . A HETATM 1023 O O . HOH B 2 . ? 11.260 28.135 -6.643 1.0 53.04 ? 152 HOH B O 1 152 . A HETATM 1024 O O . HOH B 2 . ? 11.179 8.013 20.237 1.0 29.35 ? 153 HOH B O 1 153 . A HETATM 1025 O O . HOH B 2 . ? -4.510 11.457 7.547 1.0 30.26 ? 154 HOH B O 1 154 . A HETATM 1026 O O . HOH B 2 . ? 15.344 36.423 0.804 1.0 34.28 ? 155 HOH B O 1 155 . A HETATM 1027 O O . HOH B 2 . ? -2.391 4.986 3.512 1.0 35.02 ? 156 HOH B O 1 156 . A HETATM 1028 O O . HOH B 2 . ? -5.670 12.618 3.656 1.0 41.72 ? 157 HOH B O 1 157 . A HETATM 1029 O O . HOH B 2 . ? -6.372 9.567 11.917 1.0 40.12 ? 158 HOH B O 1 158 . A HETATM 1030 O O . HOH B 2 . ? 5.701 12.062 20.088 1.0 51.39 ? 159 HOH B O 1 159 . A HETATM 1031 O O . HOH B 2 . ? 10.226 17.407 16.591 1.0 44.14 ? 160 HOH B O 1 160 . A HETATM 1032 O O . HOH B 2 . ? 7.780 5.526 18.260 1.0 48.57 ? 161 HOH B O 1 161 . A HETATM 1033 O O . HOH B 2 . ? 11.096 17.896 -5.438 1.0 51.8 ? 162 HOH B O 1 162 . A HETATM 1034 O O . HOH B 2 . ? -1.859 6.579 13.764 1.0 42.97 ? 163 HOH B O 1 163 . A HETATM 1035 O O . HOH B 2 . ? 4.291 25.467 -3.636 1.0 38.1 ? 164 HOH B O 1 164 . A HETATM 1036 O O . HOH B 2 . ? -3.193 8.650 4.667 1.0 45.62 ? 165 HOH B O 1 165 . A HETATM 1037 O O . HOH B 2 . ? 15.951 12.328 7.251 1.0 44.95 ? 166 HOH B O 1 166 . A HETATM 1038 O O . HOH B 2 . ? 20.596 10.934 11.326 1.0 53.32 ? 167 HOH B O 1 167 . A HETATM 1039 O O . HOH B 2 . ? 18.942 15.341 13.989 1.0 53.7 ? 168 HOH B O 1 168 . A HETATM 1040 O O . HOH B 2 . ? 8.538 7.556 -1.282 1.0 47.24 ? 169 HOH B O 1 169 . A HETATM 1041 O O . HOH B 2 . ? 10.137 22.351 16.032 1.0 48.21 ? 170 HOH B O 1 170 . A HETATM 1042 O O . HOH B 2 . ? 2.762 21.120 12.445 1.0 45.63 ? 171 HOH B O 1 171 . A HETATM 1043 O O . HOH B 2 . ? -5.299 19.032 15.437 1.0 55.95 ? 172 HOH B O 1 172 . A HETATM 1044 O O . HOH B 2 . ? 26.077 22.825 8.962 1.0 51.86 ? 173 HOH B O 1 173 . A HETATM 1045 O O . HOH B 2 . ? -6.728 12.397 8.534 1.0 43.19 ? 174 HOH B O 1 174 . A HETATM 1046 O O . HOH B 2 . ? 5.513 4.944 4.278 1.0 45.95 ? 175 HOH B O 1 175 . A HETATM 1047 O O . HOH B 2 . ? 6.185 22.518 15.581 1.0 55.04 ? 176 HOH B O 1 176 . A HETATM 1048 O O . HOH B 2 . ? 16.926 25.089 -7.124 1.0 41.07 ? 177 HOH B O 1 177 . A HETATM 1049 O O . HOH B 2 . ? 5.904 6.706 1.526 1.0 42.77 ? 178 HOH B O 1 178 . A HETATM 1050 O O . HOH B 2 . ? 20.098 15.970 12.146 1.0 48.15 ? 179 HOH B O 1 179 . A HETATM 1051 O O . HOH B 2 . ? 19.406 5.002 13.011 1.0 48.31 ? 180 HOH B O 1 180 . A HETATM 1052 O O . HOH B 2 . ? 2.973 2.656 6.388 1.0 48.0 ? 181 HOH B O 1 181 . A HETATM 1053 O O . HOH B 2 . ? 15.921 28.497 8.869 1.0 54.12 ? 182 HOH B O 1 182 . A HETATM 1054 O O . HOH B 2 . ? 0.000 20.939 0.000 0.5 50.77 ? 183 HOH B O 1 183 . A HETATM 1055 O O . HOH B 2 . ? 5.127 2.413 12.919 1.0 45.42 ? 184 HOH B O 1 184 . A HETATM 1056 O O . HOH B 2 . ? -2.826 10.039 0.245 1.0 41.64 ? 185 HOH B O 1 185 . A HETATM 1057 O O . HOH B 2 . ? 22.838 28.637 8.917 1.0 54.85 ? 186 HOH B O 1 186 . A HETATM 1058 O O . HOH B 2 . ? 8.987 22.458 -5.151 1.0 47.66 ? 187 HOH B O 1 187 . A HETATM 1059 O O . HOH B 2 . ? 16.698 30.559 8.225 1.0 48.65 ? 188 HOH B O 1 188 . A HETATM 1060 O O . HOH B 2 . ? -4.009 6.995 2.108 1.0 38.46 ? 189 HOH B O 1 189 . A HETATM 1061 O O . HOH B 2 . ? 26.910 21.863 3.134 1.0 48.48 ? 190 HOH B O 1 190 . A HETATM 1062 O O . HOH B 2 . ? 4.901 1.791 4.686 1.0 44.41 ? 191 HOH B O 1 191 . A HETATM 1063 O O . HOH B 2 . ? 20.358 8.853 13.181 1.0 59.21 ? 192 HOH B O 1 192 . A HETATM 1064 O O . HOH B 2 . ? 25.571 26.387 8.257 1.0 55.12 ? 193 HOH B O 1 193 . A HETATM 1065 O O . HOH B 2 . ? -6.378 5.853 1.457 1.0 41.98 ? 194 HOH B O 1 194 . A HETATM 1066 O O . HOH B 2 . ? 10.068 10.521 -0.670 1.0 43.9 ? 195 HOH B O 1 195 . A HETATM 1067 O O . HOH B 2 . ? -5.301 21.628 5.800 1.0 38.86 ? 196 HOH B O 1 196 . A HETATM 1068 O O . HOH B 2 . ? -7.591 21.178 12.525 1.0 57.36 ? 197 HOH B O 1 197 . A HETATM 1069 O O . HOH B 2 . ? 14.035 11.240 -2.463 1.0 34.36 ? 198 HOH B O 1 198 . A HETATM 1070 O O . HOH B 2 . ? 4.935 19.383 13.306 1.0 41.57 ? 199 HOH B O 1 199 . A HETATM 1071 O O . HOH B 2 . ? 3.334 6.286 3.044 1.0 37.19 ? 200 HOH B O 1 200 . A HETATM 1072 O O . HOH B 2 . ? 10.001 20.433 -5.547 1.0 57.01 ? 201 HOH B O 1 201 . A HETATM 1073 O O . HOH B 2 . ? -4.790 8.777 7.242 1.0 47.1 ? 202 HOH B O 1 202 . A HETATM 1074 O O . HOH B 2 . ? 3.949 7.333 17.070 1.0 53.81 ? 203 HOH B O 1 203 . A HETATM 1075 O O . HOH B 2 . ? -7.781 10.650 10.143 1.0 56.63 ? 204 HOH B O 1 204 . A HETATM 1076 O O . HOH B 2 . ? 8.131 17.911 -4.401 1.0 57.5 ? 205 HOH B O 1 205 . A HETATM 1077 O O . HOH B 2 . ? 12.353 31.042 -7.601 1.0 51.39 ? 206 HOH B O 1 206 . A HETATM 1078 O O . HOH B 2 . ? -5.473 25.081 8.155 1.0 57.12 ? 207 HOH B O 1 207 . A HETATM 1079 O O . HOH B 2 . ? 18.243 28.435 -5.461 1.0 24.25 ? 208 HOH B O 1 208 . A HETATM 1080 O O . HOH B 2 . ? -5.011 19.313 6.299 1.0 54.93 ? 209 HOH B O 1 209 . A HETATM 1081 O O . HOH B 2 . ? 3.480 23.813 10.544 1.0 59.92 ? 210 HOH B O 1 210 . A HETATM 1082 O O . HOH B 2 . ? 0.013 23.244 10.438 1.0 58.39 ? 211 HOH B O 1 211 . A HETATM 1083 O O . HOH B 2 . ? 20.793 29.708 6.692 1.0 55.05 ? 212 HOH B O 1 212 . A HETATM 1084 O O . HOH B 2 . ? 11.242 23.259 -7.491 1.0 61.27 ? 213 HOH B O 1 213 . A HETATM 1085 O O . HOH B 2 . ? 1.916 4.374 4.027 1.0 44.66 ? 214 HOH B O 1 214 . A HETATM 1086 O O . HOH B 2 . ? 8.241 24.602 -5.311 1.0 49.61 ? 215 HOH B O 1 215 . A HETATM 1087 O O . HOH B 2 . ? -4.919 25.802 12.619 1.0 59.06 ? 216 HOH B O 1 216 . A HETATM 1088 O O . HOH B 2 . ? -6.653 5.900 10.841 1.0 62.02 ? 217 HOH B O 1 217 . A HETATM 1089 O O . HOH B 2 . ? 18.133 10.654 6.395 1.0 51.85 ? 218 HOH B O 1 218 . A # _entry.id 1F94 # _cell.entry_id 1F94 _cell.length_a 45.698 _cell.length_b 46.423 _cell.length_c 39.495999999999995 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 1 _cell.pdbx_unique_axis ? # _pdbe_orig_cell.entry_id 1F94 _pdbe_orig_cell.length_a 76.970 _pdbe_orig_cell.length_b 22.520 _pdbe_orig_cell.length_c 32.600 _pdbe_orig_cell.angle_alpha 90.00 _pdbe_orig_cell.angle_beta 100.23 _pdbe_orig_cell.angle_gamma 90.00 _pdbe_orig_cell.Z_PDB 4 _pdbe_orig_cell.pdbx_unique_axis ? # _symmetry.entry_id 1F94 _symmetry.space_group_name_H-M "P 1" _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number ? # _pdbe_orig_symmetry.entry_id 1F94 _pdbe_orig_symmetry.space_group_name_H-M "C 1 2 1" _pdbe_orig_symmetry.pdbx_full_space_group_name_H-M ? _pdbe_orig_symmetry.cell_setting ? _pdbe_orig_symmetry.Int_Tables_number 5 _pdbe_orig_symmetry.space_group_name_Hall ? # _entity_src_nat.entity_id 1 _entity_src_nat.pdbx_src_id 1 _entity_src_nat.pdbx_alt_source_flag sample _entity_src_nat.pdbx_beg_seq_num ? _entity_src_nat.pdbx_end_seq_num ? _entity_src_nat.common_name ? _entity_src_nat.pdbx_organism_scientific "Bungarus candidus" _entity_src_nat.pdbx_ncbi_taxonomy_id 92438 _entity_src_nat.genus Bungarus _entity_src_nat.species ? _entity_src_nat.strain ? _entity_src_nat.tissue ? _entity_src_nat.tissue_fraction ? _entity_src_nat.pdbx_secretion VENOM _entity_src_nat.pdbx_fragment ? _entity_src_nat.pdbx_variant ? _entity_src_nat.pdbx_cell_line ? _entity_src_nat.pdbx_atcc ? _entity_src_nat.pdbx_cellular_location ? _entity_src_nat.pdbx_organ ? _entity_src_nat.pdbx_organelle ? _entity_src_nat.pdbx_cell ? _entity_src_nat.pdbx_plasmid_name ? _entity_src_nat.pdbx_plasmid_details ? _entity_src_nat.details ? # _exptl.entry_id 1F94 _exptl.method "X-ray diffraction" _exptl.crystals_number 1 # _reflns.entry_id 1F94 _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low 32.0 _reflns.d_resolution_high 0.97 _reflns.number_obs 33370 _reflns.number_all 33370 _reflns.percent_possible_obs 99.5 _reflns.pdbx_Rmerge_I_obs 0.054 _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_sigmaI 10.9 _reflns.B_iso_Wilson_estimate 13.6 _reflns.pdbx_redundancy 3.5 _reflns.R_free_details ? _reflns.limit_h_max ? _reflns.limit_h_min ? _reflns.limit_k_max ? _reflns.limit_k_min ? _reflns.limit_l_max ? _reflns.limit_l_min ? _reflns.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.pdbx_chi_squared ? _reflns.pdbx_scaling_rejects ? _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 # _refine.entry_id 1F94 _refine.ls_number_reflns_obs 33339 _refine.ls_number_reflns_all 33339 _refine.pdbx_ls_sigma_I 0.0 _refine.pdbx_ls_sigma_F 0.0 _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.ls_d_res_low 10.0 _refine.ls_d_res_high 0.97 _refine.ls_percent_reflns_obs 99.6 _refine.ls_R_factor_obs 0.1234 _refine.ls_R_factor_all 0.1234 _refine.ls_R_factor_R_work 0.1237 _refine.ls_R_factor_R_free 0.177 _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_percent_reflns_R_free ? _refine.ls_number_reflns_R_free 1636 _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.occupancy_min ? _refine.occupancy_max ? _refine.B_iso_mean ? _refine.aniso_B[1][1] ? _refine.aniso_B[2][2] ? _refine.aniso_B[3][3] ? _refine.aniso_B[1][2] ? _refine.aniso_B[1][3] ? _refine.aniso_B[2][3] ? _refine.solvent_model_details ? _refine.solvent_model_param_ksol ? _refine.solvent_model_param_bsol ? _refine.pdbx_ls_cross_valid_method ? _refine.details ? _refine.pdbx_starting_model ? _refine.pdbx_method_to_determine_struct ? _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_stereochemistry_target_values "Engh & Huber" _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_R_Free_selection_details "5% random (with shelxpro) all reflections included on last refinement cycle" _refine.pdbx_overall_ESU_R_Free ? _refine.overall_SU_B ? _refine.ls_redundancy_reflns_obs ? _refine.B_iso_min ? _refine.B_iso_max ? _refine.overall_SU_ML ? _refine.pdbx_overall_ESU_R ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.pdbx_solvent_vdw_probe_radii ? _refine.pdbx_solvent_ion_probe_radii ? _refine.pdbx_solvent_shrinkage_radii ? _refine.overall_SU_R_Cruickshank_DPI ? _refine.overall_SU_R_free ? _refine.ls_wR_factor_R_free ? _refine.ls_wR_factor_R_work ? _refine.overall_FOM_free_R_set ? _refine.overall_FOM_work_R_set ? _refine.pdbx_refine_id "X-ray diffraction" _refine.pdbx_diffrn_id 1 _refine.pdbx_TLS_residual_ADP_flag ? _refine.pdbx_overall_phase_error ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? # _refine_hist.pdbx_refine_id "X-ray diffraction" _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 971 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 118 _refine_hist.number_atoms_total 1089 _refine_hist.d_res_high 0.97 _refine_hist.d_res_low 10.0 # _pdbx_struct_assembly.id 1 _pdbx_struct_assembly.details author_defined_assembly _pdbx_struct_assembly.method_details ? _pdbx_struct_assembly.oligomeric_details monomeric _pdbx_struct_assembly.oligomeric_count 1 # _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 _pdbx_struct_assembly_gen.asym_id_list A,B # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type "identity operation" _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1.0000000000 _pdbx_struct_oper_list.matrix[1][2] 0.0000000000 _pdbx_struct_oper_list.matrix[1][3] 0.0000000000 _pdbx_struct_oper_list.vector[1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][2] 1.0000000000 _pdbx_struct_oper_list.matrix[2][3] 0.0000000000 _pdbx_struct_oper_list.vector[2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][1] 0.0000000000 _pdbx_struct_oper_list.matrix[3][2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][3] 1.0000000000 _pdbx_struct_oper_list.vector[3] 0.0000000000 # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 2 ? # _struct.entry_id 1F94 _struct.title "THE 0.97 RESOLUTION STRUCTURE OF BUCANDIN, A NOVEL TOXIN ISOLATED FROM THE MALAYAN KRAIT" _struct.pdbx_descriptor BUCANDIN _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? # _atom_sites.entry_id 1F94 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 1.000000 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 1.000000 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 1.000000 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _pdbe_orig_poly_seq_scheme.asym_id _pdbe_orig_poly_seq_scheme.entity_id _pdbe_orig_poly_seq_scheme.seq_id _pdbe_orig_poly_seq_scheme.mon_id _pdbe_orig_poly_seq_scheme.ndb_seq_num _pdbe_orig_poly_seq_scheme.pdb_seq_num _pdbe_orig_poly_seq_scheme.auth_seq_num _pdbe_orig_poly_seq_scheme.pdb_mon_id _pdbe_orig_poly_seq_scheme.auth_mon_id _pdbe_orig_poly_seq_scheme.pdb_strand_id _pdbe_orig_poly_seq_scheme.pdb_ins_code _pdbe_orig_poly_seq_scheme.hetero A 1 1 MET 1 1 1 MET MET A . n A 1 2 GLU 2 2 2 GLU GLU A . n A 1 3 CYS 3 3 3 CYS CYS A . n A 1 4 TYR 4 4 4 TYR TYR A . n A 1 5 ARG 5 5 5 ARG ARG A . n A 1 6 CYS 6 6 6 CYS CYS A . n A 1 7 GLY 7 7 7 GLY GLY A . n A 1 8 VAL 8 8 8 VAL VAL A . n A 1 9 SER 9 9 9 SER SER A . n A 1 10 GLY 10 10 10 GLY GLY A . n A 1 11 CYS 11 11 11 CYS CYS A . n A 1 12 HIS 12 12 12 HIS HIS A . n A 1 13 LEU 13 13 13 LEU LEU A . n A 1 14 LYS 14 14 14 LYS LYS A . n A 1 15 ILE 15 15 15 ILE ILE A . n A 1 16 THR 16 16 16 THR THR A . n A 1 17 CYS 17 17 17 CYS CYS A . n A 1 18 SER 18 18 18 SER SER A . n A 1 19 ALA 19 19 19 ALA ALA A . n A 1 20 GLU 20 20 20 GLU GLU A . n A 1 21 GLU 21 21 21 GLU GLU A . n A 1 22 THR 22 22 22 THR THR A . n A 1 23 PHE 23 23 23 PHE PHE A . n A 1 24 CYS 24 24 24 CYS CYS A . n A 1 25 TYR 25 25 25 TYR TYR A . n A 1 26 LYS 26 26 26 LYS LYS A . n A 1 27 TRP 27 27 27 TRP TRP A . n A 1 28 LEU 28 28 28 LEU LEU A . n A 1 29 ASN 29 29 29 ASN ASN A . n A 1 30 LYS 30 30 30 LYS LYS A . n A 1 31 ILE 31 31 31 ILE ILE A . n A 1 32 SER 32 32 32 SER SER A . n A 1 33 ASN 33 33 33 ASN ASN A . n A 1 34 GLU 34 34 34 GLU GLU A . n A 1 35 ARG 35 35 35 ARG ARG A . n A 1 36 TRP 36 36 36 TRP TRP A . n A 1 37 LEU 37 37 37 LEU LEU A . n A 1 38 GLY 38 38 38 GLY GLY A . n A 1 39 CYS 39 39 39 CYS CYS A . n A 1 40 ALA 40 40 40 ALA ALA A . n A 1 41 LYS 41 41 41 LYS LYS A . n A 1 42 THR 42 42 42 THR THR A . n A 1 43 CYS 43 43 43 CYS CYS A . n A 1 44 THR 44 44 44 THR THR A . n A 1 45 GLU 45 45 45 GLU GLU A . n A 1 46 ILE 46 46 46 ILE ILE A . n A 1 47 ASP 47 47 47 ASP ASP A . n A 1 48 THR 48 48 48 THR THR A . n A 1 49 TRP 49 49 49 TRP TRP A . n A 1 50 ASN 50 50 50 ASN ASN A . n A 1 51 VAL 51 51 51 VAL VAL A . n A 1 52 TYR 52 52 52 TYR TYR A . n A 1 53 ASN 53 53 53 ASN ASN A . n A 1 54 LYS 54 54 54 LYS LYS A . n A 1 55 CYS 55 55 55 CYS CYS A . n A 1 56 CYS 56 56 56 CYS CYS A . n A 1 57 THR 57 57 57 THR THR A . n A 1 58 THR 58 58 58 THR THR A . n A 1 59 ASN 59 59 59 ASN ASN A . n A 1 60 LEU 60 60 60 LEU LEU A . n A 1 61 CYS 61 61 61 CYS CYS A . n A 1 62 ASN 62 62 62 ASN ASN A . n A 1 63 THR 63 63 63 THR THR A . n # loop_ _pdbe_orig_nonpoly_scheme.asym_id _pdbe_orig_nonpoly_scheme.entity_id _pdbe_orig_nonpoly_scheme.mon_id _pdbe_orig_nonpoly_scheme.ndb_seq_num _pdbe_orig_nonpoly_scheme.pdb_seq_num _pdbe_orig_nonpoly_scheme.auth_seq_num _pdbe_orig_nonpoly_scheme.pdb_mon_id _pdbe_orig_nonpoly_scheme.auth_mon_id _pdbe_orig_nonpoly_scheme.pdb_strand_id _pdbe_orig_nonpoly_scheme.pdb_ins_code B 2 HOH 1 101 101 HOH HOH A . B 2 HOH 2 102 102 HOH HOH A . B 2 HOH 3 103 103 HOH HOH A . B 2 HOH 4 104 104 HOH HOH A . B 2 HOH 5 105 105 HOH HOH A . B 2 HOH 6 106 106 HOH HOH A . B 2 HOH 7 107 107 HOH HOH A . B 2 HOH 8 108 108 HOH HOH A . B 2 HOH 9 109 109 HOH HOH A . B 2 HOH 10 110 110 HOH HOH A . B 2 HOH 11 111 111 HOH HOH A . B 2 HOH 12 112 112 HOH HOH A . B 2 HOH 13 113 113 HOH HOH A . B 2 HOH 14 114 114 HOH HOH A . B 2 HOH 15 115 115 HOH HOH A . B 2 HOH 16 116 116 HOH HOH A . B 2 HOH 17 117 117 HOH HOH A . B 2 HOH 18 118 118 HOH HOH A . B 2 HOH 19 119 119 HOH HOH A . B 2 HOH 20 120 120 HOH HOH A . B 2 HOH 21 121 121 HOH HOH A . B 2 HOH 22 122 122 HOH HOH A . B 2 HOH 23 123 123 HOH HOH A . B 2 HOH 24 124 124 HOH HOH A . B 2 HOH 25 125 125 HOH HOH A . B 2 HOH 26 126 126 HOH HOH A . B 2 HOH 27 127 127 HOH HOH A . B 2 HOH 28 128 128 HOH HOH A . B 2 HOH 29 129 129 HOH HOH A . B 2 HOH 30 130 130 HOH HOH A . B 2 HOH 31 131 131 HOH HOH A . B 2 HOH 32 132 132 HOH HOH A . B 2 HOH 33 133 133 HOH HOH A . B 2 HOH 34 134 134 HOH HOH A . B 2 HOH 35 135 135 HOH HOH A . B 2 HOH 36 136 136 HOH HOH A . B 2 HOH 37 137 137 HOH HOH A . B 2 HOH 38 138 138 HOH HOH A . B 2 HOH 39 139 139 HOH HOH A . B 2 HOH 40 140 140 HOH HOH A . B 2 HOH 41 141 141 HOH HOH A . B 2 HOH 42 142 142 HOH HOH A . B 2 HOH 43 143 143 HOH HOH A . B 2 HOH 44 144 144 HOH HOH A . B 2 HOH 45 145 145 HOH HOH A . B 2 HOH 46 146 146 HOH HOH A . B 2 HOH 47 147 147 HOH HOH A . B 2 HOH 48 148 148 HOH HOH A . B 2 HOH 49 149 149 HOH HOH A . B 2 HOH 50 150 150 HOH HOH A . B 2 HOH 51 151 151 HOH HOH A . B 2 HOH 52 152 152 HOH HOH A . B 2 HOH 53 153 153 HOH HOH A . B 2 HOH 54 154 154 HOH HOH A . B 2 HOH 55 155 155 HOH HOH A . B 2 HOH 56 156 156 HOH HOH A . B 2 HOH 57 157 157 HOH HOH A . B 2 HOH 58 158 158 HOH HOH A . B 2 HOH 59 159 159 HOH HOH A . B 2 HOH 60 160 160 HOH HOH A . B 2 HOH 61 161 161 HOH HOH A . B 2 HOH 62 162 162 HOH HOH A . B 2 HOH 63 163 163 HOH HOH A . B 2 HOH 64 164 164 HOH HOH A . B 2 HOH 65 165 165 HOH HOH A . B 2 HOH 66 166 166 HOH HOH A . B 2 HOH 67 167 167 HOH HOH A . B 2 HOH 68 168 168 HOH HOH A . B 2 HOH 69 169 169 HOH HOH A . B 2 HOH 70 170 170 HOH HOH A . B 2 HOH 71 171 171 HOH HOH A . B 2 HOH 72 172 172 HOH HOH A . B 2 HOH 73 173 173 HOH HOH A . B 2 HOH 74 174 174 HOH HOH A . B 2 HOH 75 175 175 HOH HOH A . B 2 HOH 76 176 176 HOH HOH A . B 2 HOH 77 177 177 HOH HOH A . B 2 HOH 78 178 178 HOH HOH A . B 2 HOH 79 179 179 HOH HOH A . B 2 HOH 80 180 180 HOH HOH A . B 2 HOH 81 181 181 HOH HOH A . B 2 HOH 82 182 182 HOH HOH A . B 2 HOH 83 183 183 HOH HOH A . B 2 HOH 84 184 184 HOH HOH A . B 2 HOH 85 185 185 HOH HOH A . B 2 HOH 86 186 186 HOH HOH A . B 2 HOH 87 187 187 HOH HOH A . B 2 HOH 88 188 188 HOH HOH A . B 2 HOH 89 189 189 HOH HOH A . B 2 HOH 90 190 190 HOH HOH A . B 2 HOH 91 191 191 HOH HOH A . B 2 HOH 92 192 192 HOH HOH A . B 2 HOH 93 193 193 HOH HOH A . B 2 HOH 94 194 194 HOH HOH A . B 2 HOH 95 195 195 HOH HOH A . B 2 HOH 96 196 196 HOH HOH A . B 2 HOH 97 197 197 HOH HOH A . B 2 HOH 98 198 198 HOH HOH A . B 2 HOH 99 199 199 HOH HOH A . B 2 HOH 100 200 200 HOH HOH A . B 2 HOH 101 201 201 HOH HOH A . B 2 HOH 102 202 202 HOH HOH A . B 2 HOH 103 203 203 HOH HOH A . B 2 HOH 104 204 204 HOH HOH A . B 2 HOH 105 205 205 HOH HOH A . B 2 HOH 106 206 206 HOH HOH A . B 2 HOH 107 207 207 HOH HOH A . B 2 HOH 108 208 208 HOH HOH A . B 2 HOH 109 209 209 HOH HOH A . B 2 HOH 110 210 210 HOH HOH A . B 2 HOH 111 211 211 HOH HOH A . B 2 HOH 112 212 212 HOH HOH A . B 2 HOH 113 213 213 HOH HOH A . B 2 HOH 114 214 214 HOH HOH A . B 2 HOH 115 215 215 HOH HOH A . B 2 HOH 116 216 216 HOH HOH A . B 2 HOH 117 217 217 HOH HOH A . B 2 HOH 118 218 218 HOH HOH A . # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.pdbx_ec _entity.pdbx_mutation _entity.pdbx_fragment _entity.details _entity.assembly_id 1 polymer nat BUCANDIN 7293.412 1 ? ? ? ? 1 2 water nat water 18.015 1 ? ? ? ? 1 # _entity_poly.entity_id 1 _entity_poly.type polypeptide(L) _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.pdbx_seq_one_letter_code MECYRCGVSGCHLKITCSAEETFCYKWLNKISNERWLGCAKTCTEIDTWNVYNKCCTTNLCNT _entity_poly.pdbx_seq_one_letter_code_can MECYRCGVSGCHLKITCSAEETFCYKWLNKISNERWLGCAKTCTEIDTWNVYNKCCTTNLCNT _entity_poly.pdbx_strand_id A _entity_poly.pdbx_target_identifier ? _entity_poly.assembly_id 1 # _pdbx_entity_nonpoly.assembly_id 1 _pdbx_entity_nonpoly.entity_id 2 _pdbx_entity_nonpoly.name water _pdbx_entity_nonpoly.comp_id HOH # loop_ _pdbe_entity_remapping.source_coordinates _pdbe_entity_remapping.assembly_id _pdbe_entity_remapping.entity_id _pdbe_entity_remapping.type _pdbe_entity_remapping.description 1F94 1 1 polypeptide(L) BUCANDIN 1F94 1 2 ligand water # loop_ _pdbe_chain_remapping.source_coordinates _pdbe_chain_remapping.assembly_id _pdbe_chain_remapping.model_num _pdbe_chain_remapping.entity_id _pdbe_chain_remapping.orig_auth_asym_id _pdbe_chain_remapping.new_auth_asym_id _pdbe_chain_remapping.orig_label_asym_id _pdbe_chain_remapping.new_label_asym_id _pdbe_chain_remapping.applied_operations 1F94 1 1 1 A A A A "_1" 1F94 1 1 2 A B B B "_1" #