Browse entries in the PDBbind-CN Database
HEADER 1XT3_COMPLEX COMPND 1XT3_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 60 LEU LYS CYS ASN LYS LEU VAL PRO LEU PHE TYR LYS THR SEQRES 2 A 60 CYS PRO ALA GLY LYS ASN LEU CYS TYR LYS MET PHE MET SEQRES 3 A 60 VAL ALA THR PRO LYS VAL PRO VAL LYS ARG GLY CYS ILE SEQRES 4 A 60 ASP VAL CYS PRO LYS SER SER LEU LEU VAL LYS TYR VAL SEQRES 5 A 60 CYS CYS ASN THR ASP ARG CYS ASN HET IDS A 69 150 SSBOND 1 CYS A 3 CYS A 21 SSBOND 2 CYS A 14 CYS A 38 SSBOND 3 CYS A 42 CYS A 53 SSBOND 4 CYS A 54 CYS A 59 ATOM 1 N LEU A 1 9.374 19.487 43.006 1.00 58.64 N ATOM 2 CA LEU A 1 8.995 20.242 41.780 1.00 55.98 C ATOM 3 C LEU A 1 10.227 20.667 40.996 1.00 55.38 C ATOM 4 O LEU A 1 11.223 21.106 41.568 1.00 54.48 O ATOM 5 CB LEU A 1 8.175 21.478 42.150 1.00 78.75 C ATOM 6 CG LEU A 1 7.712 22.336 40.970 1.00 78.20 C ATOM 7 CD1 LEU A 1 6.848 21.503 40.033 1.00 79.39 C ATOM 8 CD2 LEU A 1 6.936 23.537 41.485 1.00 77.67 C ATOM 9 HA LEU A 1 8.394 19.582 41.155 1.00 0.00 H ATOM 10 HB2 LEU A 1 7.290 21.145 42.692 1.00 0.00 H ATOM 11 HB3 LEU A 1 8.785 22.103 42.802 1.00 0.00 H ATOM 12 HG LEU A 1 8.581 22.692 40.416 1.00 0.00 H ATOM 13 HD21 LEU A 1 6.067 23.193 42.046 1.00 0.00 H ATOM 14 HD22 LEU A 1 7.578 24.131 42.135 1.00 0.00 H ATOM 15 HD23 LEU A 1 6.608 24.145 40.642 1.00 0.00 H ATOM 16 HD11 LEU A 1 7.428 20.659 39.660 1.00 0.00 H ATOM 17 HD12 LEU A 1 5.977 21.135 40.575 1.00 0.00 H ATOM 18 HD13 LEU A 1 6.522 22.121 39.196 1.00 0.00 H ATOM 19 HN3 LEU A 1 9.964 20.090 43.614 1.00 0.00 H ATOM 20 HN2 LEU A 1 9.907 18.636 42.736 1.00 0.00 H ATOM 21 HN1 LEU A 1 8.514 19.210 43.521 1.00 0.00 H ATOM 22 N LYS A 2 10.147 20.524 39.679 1.00 43.23 N ATOM 23 CA LYS A 2 11.241 20.886 38.791 1.00 40.19 C ATOM 24 C LYS A 2 10.753 21.844 37.716 1.00 37.43 C ATOM 25 O LYS A 2 9.698 21.636 37.125 1.00 37.78 O ATOM 26 CB LYS A 2 11.830 19.636 38.135 1.00 67.95 C ATOM 27 CG LYS A 2 12.559 18.714 39.099 1.00 71.44 C ATOM 28 CD LYS A 2 13.138 17.510 38.376 1.00 73.63 C ATOM 29 CE LYS A 2 14.006 16.674 39.303 1.00 75.79 C ATOM 30 NZ LYS A 2 15.158 17.453 39.834 1.00 73.24 N ATOM 31 HA LYS A 2 12.015 21.376 39.382 1.00 0.00 H ATOM 32 HB2 LYS A 2 11.017 19.076 37.674 1.00 0.00 H ATOM 33 HB3 LYS A 2 12.534 19.952 37.365 1.00 0.00 H ATOM 34 HG2 LYS A 2 13.369 19.266 39.576 1.00 0.00 H ATOM 35 HG3 LYS A 2 11.859 18.369 39.860 1.00 0.00 H ATOM 36 HD2 LYS A 2 12.321 16.893 38.002 1.00 0.00 H ATOM 37 HD3 LYS A 2 13.743 17.856 37.538 1.00 0.00 H ATOM 38 HE2 LYS A 2 14.386 15.814 38.751 1.00 0.00 H ATOM 39 HE3 LYS A 2 13.398 16.328 40.139 1.00 0.00 H ATOM 40 HZ1 LYS A 2 15.747 17.782 39.042 1.00 0.00 H ATOM 41 HZ2 LYS A 2 14.804 18.272 40.368 1.00 0.00 H ATOM 42 HZ3 LYS A 2 15.725 16.847 40.461 1.00 0.00 H ATOM 43 H LYS A 2 9.272 20.140 39.268 1.00 0.00 H ATOM 44 N CYS A 3 11.527 22.897 37.474 1.00 36.80 N ATOM 45 CA CYS A 3 11.183 23.893 36.474 1.00 36.61 C ATOM 46 C CYS A 3 12.330 24.086 35.488 1.00 36.09 C ATOM 47 O CYS A 3 13.501 23.970 35.846 1.00 37.51 O ATOM 48 CB CYS A 3 10.891 25.241 37.135 1.00 36.02 C ATOM 49 SG CYS A 3 9.550 25.274 38.364 1.00 36.56 S ATOM 50 HA CYS A 3 10.298 23.535 35.948 1.00 0.00 H ATOM 51 HB2 CYS A 3 10.634 25.947 36.346 1.00 0.00 H ATOM 52 HB3 CYS A 3 11.803 25.570 37.632 1.00 0.00 H ATOM 53 H CYS A 3 12.406 23.011 38.017 1.00 0.00 H ATOM 54 N ASN A 4 11.992 24.412 34.250 1.00 31.07 N ATOM 55 CA ASN A 4 13.010 24.632 33.241 1.00 30.64 C ATOM 56 C ASN A 4 13.719 25.962 33.455 1.00 30.31 C ATOM 57 O ASN A 4 13.248 26.817 34.199 1.00 31.26 O ATOM 58 CB ASN A 4 12.384 24.586 31.846 1.00 43.97 C ATOM 59 CG ASN A 4 11.841 23.210 31.503 1.00 45.13 C ATOM 60 OD1 ASN A 4 12.588 22.236 31.422 1.00 43.58 O ATOM 61 ND2 ASN A 4 10.536 23.125 31.305 1.00 42.76 N ATOM 62 HA ASN A 4 13.751 23.838 33.328 1.00 0.00 H ATOM 63 HB2 ASN A 4 11.567 25.306 31.804 1.00 0.00 H ATOM 64 HB3 ASN A 4 13.143 24.857 31.112 1.00 0.00 H ATOM 65 HD22 ASN A 4 9.942 23.975 31.384 1.00 0.00 H ATOM 66 HD21 ASN A 4 10.104 22.208 31.071 1.00 0.00 H ATOM 67 H ASN A 4 10.988 24.511 33.999 1.00 0.00 H ATOM 68 N LYS A 5 14.874 26.107 32.812 1.00 35.73 N ATOM 69 CA LYS A 5 15.673 27.323 32.896 1.00 36.33 C ATOM 70 C LYS A 5 15.480 28.039 31.576 1.00 35.45 C ATOM 71 O LYS A 5 14.896 27.464 30.658 1.00 32.43 O ATOM 72 CB LYS A 5 17.156 26.986 33.049 1.00 56.33 C ATOM 73 CG LYS A 5 17.526 26.109 34.233 1.00 60.43 C ATOM 74 CD LYS A 5 19.038 25.900 34.233 1.00 61.87 C ATOM 75 CE LYS A 5 19.501 24.953 35.319 1.00 66.72 C ATOM 76 NZ LYS A 5 20.955 24.665 35.158 1.00 69.02 N ATOM 77 HA LYS A 5 15.369 27.924 33.753 1.00 0.00 H ATOM 78 HB2 LYS A 5 17.476 26.473 32.142 1.00 0.00 H ATOM 79 HB3 LYS A 5 17.702 27.924 33.146 1.00 0.00 H ATOM 80 HG2 LYS A 5 17.223 26.596 35.160 1.00 0.00 H ATOM 81 HG3 LYS A 5 17.022 25.146 34.148 1.00 0.00 H ATOM 82 HD2 LYS A 5 19.333 25.492 33.266 1.00 0.00 H ATOM 83 HD3 LYS A 5 19.523 26.865 34.382 1.00 0.00 H ATOM 84 HE2 LYS A 5 18.938 24.022 35.251 1.00 0.00 H ATOM 85 HE3 LYS A 5 19.329 25.409 36.294 1.00 0.00 H ATOM 86 HZ1 LYS A 5 21.120 24.228 34.229 1.00 0.00 H ATOM 87 HZ2 LYS A 5 21.493 25.553 35.225 1.00 0.00 H ATOM 88 HZ3 LYS A 5 21.263 24.014 35.908 1.00 0.00 H ATOM 89 H LYS A 5 15.221 25.321 32.226 1.00 0.00 H ATOM 90 N LEU A 6 15.970 29.274 31.475 1.00 39.89 N ATOM 91 CA LEU A 6 15.854 30.034 30.227 1.00 40.93 C ATOM 92 C LEU A 6 15.987 29.031 29.096 1.00 41.38 C ATOM 93 O LEU A 6 15.068 28.859 28.299 1.00 42.17 O ATOM 94 CB LEU A 6 16.962 31.082 30.114 1.00 33.45 C ATOM 95 CG LEU A 6 16.952 31.942 28.845 1.00 34.81 C ATOM 96 CD1 LEU A 6 15.630 32.722 28.706 1.00 28.06 C ATOM 97 CD2 LEU A 6 18.132 32.882 28.890 1.00 36.55 C ATOM 98 HA LEU A 6 14.901 30.562 30.193 1.00 0.00 H ATOM 99 HB2 LEU A 6 16.876 31.751 30.970 1.00 0.00 H ATOM 100 HB3 LEU A 6 17.919 30.561 30.156 1.00 0.00 H ATOM 101 HG LEU A 6 17.031 31.295 27.971 1.00 0.00 H ATOM 102 HD21 LEU A 6 18.054 33.519 29.771 1.00 0.00 H ATOM 103 HD22 LEU A 6 19.054 32.303 28.939 1.00 0.00 H ATOM 104 HD23 LEU A 6 18.137 33.500 27.992 1.00 0.00 H ATOM 105 HD11 LEU A 6 14.798 32.019 28.655 1.00 0.00 H ATOM 106 HD12 LEU A 6 15.503 33.376 29.569 1.00 0.00 H ATOM 107 HD13 LEU A 6 15.657 33.321 27.796 1.00 0.00 H ATOM 108 H LEU A 6 16.442 29.706 32.295 1.00 0.00 H ATOM 109 N VAL A 7 17.126 28.349 29.046 1.00 33.57 N ATOM 110 CA VAL A 7 17.334 27.329 28.026 1.00 36.04 C ATOM 111 C VAL A 7 16.527 26.104 28.458 1.00 38.13 C ATOM 112 O VAL A 7 16.795 25.517 29.500 1.00 37.48 O ATOM 113 CB VAL A 7 18.808 26.927 27.922 1.00 46.58 C ATOM 114 CG1 VAL A 7 19.006 25.984 26.744 1.00 48.74 C ATOM 115 CG2 VAL A 7 19.667 28.158 27.782 1.00 48.13 C ATOM 116 HA VAL A 7 17.024 27.715 27.055 1.00 0.00 H ATOM 117 HB VAL A 7 19.107 26.404 28.831 1.00 0.00 H ATOM 118 HG11 VAL A 7 18.399 25.091 26.889 1.00 0.00 H ATOM 119 HG12 VAL A 7 18.704 26.485 25.824 1.00 0.00 H ATOM 120 HG13 VAL A 7 20.057 25.703 26.678 1.00 0.00 H ATOM 121 HG21 VAL A 7 19.378 28.701 26.882 1.00 0.00 H ATOM 122 HG22 VAL A 7 19.529 28.797 28.654 1.00 0.00 H ATOM 123 HG23 VAL A 7 20.714 27.863 27.709 1.00 0.00 H ATOM 124 H VAL A 7 17.875 28.545 29.740 1.00 0.00 H ATOM 125 N PRO A 8 15.526 25.710 27.657 1.00 56.61 N ATOM 126 CA PRO A 8 14.655 24.560 27.930 1.00 58.33 C ATOM 127 C PRO A 8 15.386 23.275 28.310 1.00 58.15 C ATOM 128 O PRO A 8 14.940 22.540 29.186 1.00 57.05 O ATOM 129 CB PRO A 8 13.874 24.411 26.628 1.00 60.31 C ATOM 130 CG PRO A 8 13.752 25.818 26.166 1.00 57.63 C ATOM 131 CD PRO A 8 15.150 26.349 26.385 1.00 58.19 C ATOM 132 HA PRO A 8 14.033 24.734 28.808 1.00 0.00 H ATOM 133 HD3 PRO A 8 15.819 26.049 25.578 1.00 0.00 H ATOM 134 HD2 PRO A 8 15.152 27.436 26.472 1.00 0.00 H ATOM 135 HG3 PRO A 8 13.023 26.368 26.761 1.00 0.00 H ATOM 136 HG2 PRO A 8 13.471 25.866 25.114 1.00 0.00 H ATOM 137 HB2 PRO A 8 14.422 23.805 25.906 1.00 0.00 H ATOM 138 HB3 PRO A 8 12.894 23.967 26.804 1.00 0.00 H ATOM 139 N LEU A 9 16.505 23.015 27.643 1.00 56.03 N ATOM 140 CA LEU A 9 17.306 21.816 27.890 1.00 58.25 C ATOM 141 C LEU A 9 17.857 21.688 29.299 1.00 58.52 C ATOM 142 O LEU A 9 18.577 20.744 29.601 1.00 60.38 O ATOM 143 CB LEU A 9 18.466 21.756 26.905 1.00 36.09 C ATOM 144 CG LEU A 9 18.241 20.915 25.650 1.00 38.35 C ATOM 145 CD1 LEU A 9 16.925 21.290 24.988 1.00 37.83 C ATOM 146 CD2 LEU A 9 19.419 21.120 24.705 1.00 34.61 C ATOM 147 HA LEU A 9 16.616 20.983 27.756 1.00 0.00 H ATOM 148 HB2 LEU A 9 18.687 22.775 26.588 1.00 0.00 H ATOM 149 HB3 LEU A 9 19.328 21.346 27.431 1.00 0.00 H ATOM 150 HG LEU A 9 18.179 19.859 25.915 1.00 0.00 H ATOM 151 HD21 LEU A 9 19.489 22.174 24.437 1.00 0.00 H ATOM 152 HD22 LEU A 9 20.339 20.808 25.200 1.00 0.00 H ATOM 153 HD23 LEU A 9 19.269 20.524 23.805 1.00 0.00 H ATOM 154 HD11 LEU A 9 16.106 21.114 25.685 1.00 0.00 H ATOM 155 HD12 LEU A 9 16.947 22.344 24.710 1.00 0.00 H ATOM 156 HD13 LEU A 9 16.782 20.681 24.096 1.00 0.00 H ATOM 157 H LEU A 9 16.824 23.689 26.918 1.00 0.00 H ATOM 158 N PHE A 10 17.523 22.635 30.162 1.00 46.50 N ATOM 159 CA PHE A 10 18.004 22.595 31.529 1.00 47.39 C ATOM 160 C PHE A 10 16.905 22.969 32.503 1.00 48.19 C ATOM 161 O PHE A 10 16.001 23.733 32.176 1.00 49.03 O ATOM 162 CB PHE A 10 19.184 23.549 31.702 1.00 49.60 C ATOM 163 CG PHE A 10 20.350 23.239 30.813 1.00 49.14 C ATOM 164 CD1 PHE A 10 20.940 21.976 30.833 1.00 46.98 C ATOM 165 CD2 PHE A 10 20.862 24.208 29.958 1.00 46.39 C ATOM 166 CE1 PHE A 10 22.020 21.683 30.016 1.00 47.21 C ATOM 167 CE2 PHE A 10 21.941 23.928 29.137 1.00 44.46 C ATOM 168 CZ PHE A 10 22.524 22.662 29.164 1.00 46.72 C ATOM 169 HA PHE A 10 18.326 21.576 31.741 1.00 0.00 H ATOM 170 HB2 PHE A 10 18.843 24.561 31.482 1.00 0.00 H ATOM 171 HB3 PHE A 10 19.519 23.497 32.738 1.00 0.00 H ATOM 172 HD2 PHE A 10 20.409 25.199 29.934 1.00 0.00 H ATOM 173 HE2 PHE A 10 22.334 24.696 28.471 1.00 0.00 H ATOM 174 HZ PHE A 10 23.374 22.439 28.519 1.00 0.00 H ATOM 175 HE1 PHE A 10 22.472 20.692 30.040 1.00 0.00 H ATOM 176 HD1 PHE A 10 20.547 21.209 31.500 1.00 0.00 H ATOM 177 H PHE A 10 16.909 23.416 29.856 1.00 0.00 H ATOM 178 N TYR A 11 16.986 22.423 33.707 1.00 45.36 N ATOM 179 CA TYR A 11 15.999 22.715 34.726 1.00 46.98 C ATOM 180 C TYR A 11 16.640 22.671 36.093 1.00 47.80 C ATOM 181 O TYR A 11 17.818 22.342 36.231 1.00 49.00 O ATOM 182 CB TYR A 11 14.852 21.708 34.674 1.00 49.18 C ATOM 183 CG TYR A 11 15.288 20.273 34.832 1.00 53.08 C ATOM 184 CD1 TYR A 11 15.819 19.561 33.758 1.00 53.31 C ATOM 185 CD2 TYR A 11 15.186 19.631 36.063 1.00 52.86 C ATOM 186 CE1 TYR A 11 16.239 18.241 33.909 1.00 55.11 C ATOM 187 CE2 TYR A 11 15.602 18.318 36.223 1.00 54.61 C ATOM 188 CZ TYR A 11 16.128 17.629 35.145 1.00 55.92 C ATOM 189 OH TYR A 11 16.552 16.332 35.316 1.00 60.14 O ATOM 190 HA TYR A 11 15.601 23.712 34.538 1.00 0.00 H ATOM 191 HB3 TYR A 11 14.349 21.810 33.712 1.00 0.00 H ATOM 192 HB2 TYR A 11 14.152 21.944 35.475 1.00 0.00 H ATOM 193 HD2 TYR A 11 14.772 20.170 36.915 1.00 0.00 H ATOM 194 HE2 TYR A 11 15.515 17.831 37.194 1.00 0.00 H ATOM 195 HE1 TYR A 11 16.652 17.695 33.061 1.00 0.00 H ATOM 196 HD1 TYR A 11 15.907 20.044 32.785 1.00 0.00 H ATOM 197 HH TYR A 11 16.899 15.983 34.457 1.00 0.00 H ATOM 198 H TYR A 11 17.770 21.775 33.924 1.00 0.00 H ATOM 199 N LYS A 12 15.859 23.020 37.104 1.00 51.35 N ATOM 200 CA LYS A 12 16.346 23.002 38.467 1.00 50.43 C ATOM 201 C LYS A 12 15.200 22.616 39.385 1.00 48.98 C ATOM 202 O LYS A 12 14.038 22.655 38.989 1.00 48.28 O ATOM 203 CB LYS A 12 16.906 24.376 38.859 1.00 89.12 C ATOM 204 CG LYS A 12 15.864 25.445 39.141 1.00 89.33 C ATOM 205 CD LYS A 12 16.528 26.770 39.494 1.00 89.53 C ATOM 206 CE LYS A 12 15.516 27.784 40.009 1.00 89.58 C ATOM 207 NZ LYS A 12 16.145 29.105 40.322 1.00 92.38 N ATOM 208 HA LYS A 12 17.154 22.275 38.558 1.00 0.00 H ATOM 209 HB2 LYS A 12 17.511 24.250 39.757 1.00 0.00 H ATOM 210 HB3 LYS A 12 17.538 24.728 38.043 1.00 0.00 H ATOM 211 HG2 LYS A 12 15.243 25.581 38.256 1.00 0.00 H ATOM 212 HG3 LYS A 12 15.240 25.125 39.975 1.00 0.00 H ATOM 213 HD2 LYS A 12 17.278 26.596 40.265 1.00 0.00 H ATOM 214 HD3 LYS A 12 17.011 27.172 38.603 1.00 0.00 H ATOM 215 HE2 LYS A 12 15.056 27.391 40.916 1.00 0.00 H ATOM 216 HE3 LYS A 12 14.749 27.932 39.248 1.00 0.00 H ATOM 217 HZ1 LYS A 12 16.873 28.976 41.053 1.00 0.00 H ATOM 218 HZ2 LYS A 12 16.581 29.493 39.461 1.00 0.00 H ATOM 219 HZ3 LYS A 12 15.416 29.761 40.669 1.00 0.00 H ATOM 220 H LYS A 12 14.879 23.312 36.915 1.00 0.00 H ATOM 221 N THR A 13 15.538 22.223 40.605 1.00 47.44 N ATOM 222 CA THR A 13 14.536 21.844 41.584 1.00 47.49 C ATOM 223 C THR A 13 14.247 23.070 42.444 1.00 45.49 C ATOM 224 O THR A 13 15.166 23.681 43.011 1.00 45.31 O ATOM 225 CB THR A 13 15.042 20.680 42.460 1.00 54.92 C ATOM 226 OG1 THR A 13 15.359 19.560 41.622 1.00 57.72 O ATOM 227 CG2 THR A 13 13.984 20.268 43.470 1.00 54.88 C ATOM 228 HA THR A 13 13.629 21.505 41.084 1.00 0.00 H ATOM 229 HB THR A 13 15.930 21.009 42.999 1.00 0.00 H ATOM 230 HG1 THR A 13 15.684 18.812 42.183 1.00 0.00 H ATOM 231 HG23 THR A 13 13.742 21.118 44.108 1.00 0.00 H ATOM 232 HG21 THR A 13 13.088 19.941 42.943 1.00 0.00 H ATOM 233 HG22 THR A 13 14.366 19.451 44.081 1.00 0.00 H ATOM 234 H THR A 13 16.544 22.185 40.866 1.00 0.00 H ATOM 235 N CYS A 14 12.974 23.444 42.522 1.00 61.74 N ATOM 236 CA CYS A 14 12.577 24.611 43.297 1.00 63.25 C ATOM 237 C CYS A 14 12.859 24.440 44.782 1.00 65.90 C ATOM 238 O CYS A 14 12.695 23.356 45.343 1.00 64.20 O ATOM 239 CB CYS A 14 11.087 24.917 43.113 1.00 48.59 C ATOM 240 SG CYS A 14 10.540 25.285 41.414 1.00 48.22 S ATOM 241 HA CYS A 14 13.175 25.441 42.921 1.00 0.00 H ATOM 242 HB2 CYS A 14 10.846 25.780 43.734 1.00 0.00 H ATOM 243 HB3 CYS A 14 10.525 24.051 43.463 1.00 0.00 H ATOM 244 H CYS A 14 12.248 22.893 42.020 1.00 0.00 H ATOM 245 N PRO A 15 13.294 25.521 45.439 1.00 54.40 N ATOM 246 CA PRO A 15 13.598 25.499 46.868 1.00 55.29 C ATOM 247 C PRO A 15 12.299 25.584 47.661 1.00 55.89 C ATOM 248 O PRO A 15 11.344 26.223 47.221 1.00 54.17 O ATOM 249 CB PRO A 15 14.467 26.729 47.038 1.00 42.08 C ATOM 250 CG PRO A 15 13.837 27.687 46.079 1.00 42.43 C ATOM 251 CD PRO A 15 13.621 26.835 44.853 1.00 41.26 C ATOM 252 HA PRO A 15 14.096 24.596 47.222 1.00 0.00 H ATOM 253 HD3 PRO A 15 12.797 27.214 44.248 1.00 0.00 H ATOM 254 HD2 PRO A 15 14.523 26.783 44.244 1.00 0.00 H ATOM 255 HG3 PRO A 15 14.502 28.524 45.865 1.00 0.00 H ATOM 256 HG2 PRO A 15 12.891 28.066 46.466 1.00 0.00 H ATOM 257 HB2 PRO A 15 14.426 27.106 48.060 1.00 0.00 H ATOM 258 HB3 PRO A 15 15.503 26.523 46.770 1.00 0.00 H ATOM 259 N ALA A 16 12.271 24.932 48.822 1.00 52.80 N ATOM 260 CA ALA A 16 11.093 24.911 49.685 1.00 53.94 C ATOM 261 C ALA A 16 10.281 26.194 49.573 1.00 54.42 C ATOM 262 O ALA A 16 10.841 27.292 49.575 1.00 55.59 O ATOM 263 CB ALA A 16 11.519 24.694 51.122 1.00 34.63 C ATOM 264 HA ALA A 16 10.455 24.090 49.358 1.00 0.00 H ATOM 265 HB1 ALA A 16 12.045 23.743 51.204 1.00 0.00 H ATOM 266 HB2 ALA A 16 12.180 25.504 51.430 1.00 0.00 H ATOM 267 HB3 ALA A 16 10.637 24.679 51.763 1.00 0.00 H ATOM 268 H ALA A 16 13.122 24.417 49.126 1.00 0.00 H ATOM 269 N GLY A 17 8.962 26.053 49.477 1.00 55.50 N ATOM 270 CA GLY A 17 8.107 27.221 49.364 1.00 57.35 C ATOM 271 C GLY A 17 7.730 27.519 47.926 1.00 58.16 C ATOM 272 O GLY A 17 6.584 27.313 47.529 1.00 58.92 O ATOM 273 HA3 GLY A 17 8.633 28.083 49.775 1.00 0.00 H ATOM 274 HA2 GLY A 17 7.196 27.046 49.937 1.00 0.00 H ATOM 275 H GLY A 17 8.541 25.102 49.483 1.00 0.00 H ATOM 276 N LYS A 18 8.692 28.010 47.147 1.00 54.41 N ATOM 277 CA LYS A 18 8.460 28.324 45.743 1.00 52.31 C ATOM 278 C LYS A 18 7.855 27.110 45.067 1.00 51.60 C ATOM 279 O LYS A 18 8.576 26.244 44.593 1.00 50.98 O ATOM 280 CB LYS A 18 9.775 28.676 45.043 1.00 45.87 C ATOM 281 CG LYS A 18 10.537 29.823 45.680 1.00 42.82 C ATOM 282 CD LYS A 18 11.717 30.257 44.819 1.00 42.61 C ATOM 283 CE LYS A 18 12.385 31.480 45.411 1.00 43.94 C ATOM 284 NZ LYS A 18 13.474 32.020 44.558 1.00 43.40 N ATOM 285 HA LYS A 18 7.787 29.179 45.678 1.00 0.00 H ATOM 286 HB2 LYS A 18 10.415 27.793 45.055 1.00 0.00 H ATOM 287 HB3 LYS A 18 9.550 28.947 44.011 1.00 0.00 H ATOM 288 HG2 LYS A 18 9.862 30.669 45.808 1.00 0.00 H ATOM 289 HG3 LYS A 18 10.908 29.504 46.654 1.00 0.00 H ATOM 290 HD2 LYS A 18 12.441 29.444 44.765 1.00 0.00 H ATOM 291 HD3 LYS A 18 11.362 30.492 43.816 1.00 0.00 H ATOM 292 HE2 LYS A 18 12.804 31.211 46.381 1.00 0.00 H ATOM 293 HE3 LYS A 18 11.632 32.256 45.545 1.00 0.00 H ATOM 294 HZ1 LYS A 18 14.206 31.292 44.430 1.00 0.00 H ATOM 295 HZ2 LYS A 18 13.086 32.290 43.632 1.00 0.00 H ATOM 296 HZ3 LYS A 18 13.891 32.855 45.017 1.00 0.00 H ATOM 297 H LYS A 18 9.636 28.174 47.552 1.00 0.00 H ATOM 298 N ASN A 19 6.530 27.051 45.019 1.00 48.63 N ATOM 299 CA ASN A 19 5.848 25.921 44.406 1.00 50.25 C ATOM 300 C ASN A 19 5.259 26.254 43.041 1.00 49.54 C ATOM 301 O ASN A 19 4.092 25.970 42.778 1.00 49.51 O ATOM 302 CB ASN A 19 4.744 25.413 45.337 1.00 53.32 C ATOM 303 CG ASN A 19 3.793 26.512 45.766 1.00 59.22 C ATOM 304 OD1 ASN A 19 3.142 27.147 44.937 1.00 60.81 O ATOM 305 ND2 ASN A 19 3.707 26.743 47.071 1.00 56.72 N ATOM 306 HA ASN A 19 6.597 25.144 44.250 1.00 0.00 H ATOM 307 HB2 ASN A 19 4.175 24.642 44.817 1.00 0.00 H ATOM 308 HB3 ASN A 19 5.206 24.984 46.226 1.00 0.00 H ATOM 309 HD22 ASN A 19 4.276 26.182 47.737 1.00 0.00 H ATOM 310 HD21 ASN A 19 3.071 27.485 47.427 1.00 0.00 H ATOM 311 H ASN A 19 5.969 27.826 45.427 1.00 0.00 H ATOM 312 N LEU A 20 6.065 26.852 42.169 1.00 50.68 N ATOM 313 CA LEU A 20 5.592 27.193 40.826 1.00 46.27 C ATOM 314 C LEU A 20 6.686 27.385 39.784 1.00 44.66 C ATOM 315 O LEU A 20 7.833 27.681 40.104 1.00 42.93 O ATOM 316 CB LEU A 20 4.726 28.460 40.861 1.00 50.44 C ATOM 317 CG LEU A 20 3.287 28.328 41.358 1.00 48.89 C ATOM 318 CD1 LEU A 20 2.582 29.668 41.269 1.00 47.80 C ATOM 319 CD2 LEU A 20 2.560 27.285 40.521 1.00 48.21 C ATOM 320 HA LEU A 20 5.014 26.323 40.516 1.00 0.00 H ATOM 321 HB2 LEU A 20 5.228 29.179 41.508 1.00 0.00 H ATOM 322 HB3 LEU A 20 4.684 28.853 39.845 1.00 0.00 H ATOM 323 HG LEU A 20 3.288 28.010 42.401 1.00 0.00 H ATOM 324 HD21 LEU A 20 2.559 27.596 39.476 1.00 0.00 H ATOM 325 HD22 LEU A 20 3.069 26.326 40.616 1.00 0.00 H ATOM 326 HD23 LEU A 20 1.533 27.189 40.874 1.00 0.00 H ATOM 327 HD11 LEU A 20 3.109 30.396 41.885 1.00 0.00 H ATOM 328 HD12 LEU A 20 2.574 30.005 40.232 1.00 0.00 H ATOM 329 HD13 LEU A 20 1.557 29.562 41.626 1.00 0.00 H ATOM 330 H LEU A 20 7.042 27.080 42.444 1.00 0.00 H ATOM 331 N CYS A 21 6.308 27.199 38.528 1.00 42.54 N ATOM 332 CA CYS A 21 7.205 27.386 37.397 1.00 40.74 C ATOM 333 C CYS A 21 6.585 28.533 36.606 1.00 39.26 C ATOM 334 O CYS A 21 5.375 28.534 36.349 1.00 39.98 O ATOM 335 CB CYS A 21 7.263 26.127 36.532 1.00 51.36 C ATOM 336 SG CYS A 21 7.934 24.626 37.327 1.00 49.91 S ATOM 337 HA CYS A 21 8.226 27.593 37.716 1.00 0.00 H ATOM 338 HB2 CYS A 21 7.884 26.349 35.664 1.00 0.00 H ATOM 339 HB3 CYS A 21 6.248 25.903 36.203 1.00 0.00 H ATOM 340 H CYS A 21 5.327 26.907 38.342 1.00 0.00 H ATOM 341 N TYR A 22 7.402 29.511 36.224 1.00 37.71 N ATOM 342 CA TYR A 22 6.893 30.661 35.494 1.00 34.31 C ATOM 343 C TYR A 22 7.631 30.878 34.182 1.00 34.63 C ATOM 344 O TYR A 22 8.743 30.400 33.991 1.00 36.21 O ATOM 345 CB TYR A 22 6.992 31.918 36.375 1.00 29.69 C ATOM 346 CG TYR A 22 8.371 32.542 36.422 1.00 25.15 C ATOM 347 CD1 TYR A 22 8.776 33.454 35.446 1.00 21.21 C ATOM 348 CD2 TYR A 22 9.284 32.201 37.424 1.00 23.89 C ATOM 349 CE1 TYR A 22 10.044 34.012 35.467 1.00 23.29 C ATOM 350 CE2 TYR A 22 10.567 32.754 37.452 1.00 19.52 C ATOM 351 CZ TYR A 22 10.936 33.659 36.475 1.00 21.21 C ATOM 352 OH TYR A 22 12.187 34.236 36.506 1.00 27.11 O ATOM 353 HA TYR A 22 5.849 30.465 35.248 1.00 0.00 H ATOM 354 HB3 TYR A 22 6.706 31.646 37.391 1.00 0.00 H ATOM 355 HB2 TYR A 22 6.294 32.661 35.989 1.00 0.00 H ATOM 356 HD2 TYR A 22 8.990 31.491 38.197 1.00 0.00 H ATOM 357 HE2 TYR A 22 11.270 32.474 38.237 1.00 0.00 H ATOM 358 HE1 TYR A 22 10.341 34.724 34.697 1.00 0.00 H ATOM 359 HD1 TYR A 22 8.082 33.732 34.653 1.00 0.00 H ATOM 360 HH TYR A 22 12.283 34.854 35.739 1.00 0.00 H ATOM 361 H TYR A 22 8.415 29.452 36.450 1.00 0.00 H ATOM 362 N LYS A 23 6.995 31.622 33.287 1.00 29.63 N ATOM 363 CA LYS A 23 7.548 31.926 31.974 1.00 29.23 C ATOM 364 C LYS A 23 7.400 33.433 31.865 1.00 29.69 C ATOM 365 O LYS A 23 6.446 33.982 32.391 1.00 28.56 O ATOM 366 CB LYS A 23 6.698 31.238 30.900 1.00 34.56 C ATOM 367 CG LYS A 23 7.341 31.051 29.536 1.00 40.06 C ATOM 368 CD LYS A 23 6.292 30.696 28.471 1.00 45.11 C ATOM 369 CE LYS A 23 5.330 29.582 28.901 1.00 48.13 C ATOM 370 NZ LYS A 23 5.978 28.261 29.125 1.00 50.21 N ATOM 371 HA LYS A 23 8.577 31.592 31.845 1.00 0.00 H ATOM 372 HB2 LYS A 23 6.426 30.251 31.275 1.00 0.00 H ATOM 373 HB3 LYS A 23 5.796 31.833 30.761 1.00 0.00 H ATOM 374 HG2 LYS A 23 7.841 31.976 29.249 1.00 0.00 H ATOM 375 HG3 LYS A 23 8.074 30.247 29.595 1.00 0.00 H ATOM 376 HD2 LYS A 23 5.708 31.590 28.251 1.00 0.00 H ATOM 377 HD3 LYS A 23 6.812 30.373 27.569 1.00 0.00 H ATOM 378 HE2 LYS A 23 4.575 29.464 28.123 1.00 0.00 H ATOM 379 HE3 LYS A 23 4.848 29.887 29.830 1.00 0.00 H ATOM 380 HZ1 LYS A 23 6.433 27.946 28.245 1.00 0.00 H ATOM 381 HZ2 LYS A 23 6.694 28.350 29.874 1.00 0.00 H ATOM 382 HZ3 LYS A 23 5.258 27.567 29.412 1.00 0.00 H ATOM 383 H LYS A 23 6.060 32.005 33.533 1.00 0.00 H ATOM 384 N MET A 24 8.347 34.103 31.219 1.00 35.68 N ATOM 385 CA MET A 24 8.273 35.553 31.054 1.00 36.29 C ATOM 386 C MET A 24 8.739 35.965 29.675 1.00 36.88 C ATOM 387 O MET A 24 9.886 35.737 29.312 1.00 33.91 O ATOM 388 CB MET A 24 9.124 36.289 32.090 1.00 44.56 C ATOM 389 CG MET A 24 9.062 37.804 31.924 1.00 48.19 C ATOM 390 SD MET A 24 10.013 38.745 33.127 1.00 52.50 S ATOM 391 CE MET A 24 11.349 39.400 32.096 1.00 53.88 C ATOM 392 HA MET A 24 7.227 35.826 31.193 1.00 0.00 H ATOM 393 HB2 MET A 24 8.764 36.031 33.086 1.00 0.00 H ATOM 394 HB3 MET A 24 10.160 35.967 31.985 1.00 0.00 H ATOM 395 HG2 MET A 24 8.019 38.110 32.004 1.00 0.00 H ATOM 396 HG3 MET A 24 9.436 38.050 30.930 1.00 0.00 H ATOM 397 HE1 MET A 24 11.906 38.573 31.657 1.00 0.00 H ATOM 398 HE2 MET A 24 10.925 40.016 31.303 1.00 0.00 H ATOM 399 HE3 MET A 24 12.017 40.004 32.710 1.00 0.00 H ATOM 400 H MET A 24 9.157 33.586 30.823 1.00 0.00 H ATOM 401 N PHE A 25 7.844 36.602 28.928 1.00 34.14 N ATOM 402 CA PHE A 25 8.141 37.051 27.572 1.00 38.39 C ATOM 403 C PHE A 25 7.509 38.412 27.292 1.00 41.50 C ATOM 404 O PHE A 25 6.604 38.843 28.000 1.00 43.09 O ATOM 405 CB PHE A 25 7.595 36.030 26.577 1.00 43.24 C ATOM 406 CG PHE A 25 6.108 35.832 26.682 1.00 40.28 C ATOM 407 CD1 PHE A 25 5.228 36.747 26.108 1.00 40.27 C ATOM 408 CD2 PHE A 25 5.588 34.771 27.411 1.00 37.46 C ATOM 409 CE1 PHE A 25 3.848 36.608 26.261 1.00 38.89 C ATOM 410 CE2 PHE A 25 4.209 34.619 27.574 1.00 38.91 C ATOM 411 CZ PHE A 25 3.336 35.537 27.000 1.00 39.70 C ATOM 412 HA PHE A 25 9.222 37.145 27.468 1.00 0.00 H ATOM 413 HB2 PHE A 25 7.828 36.371 25.568 1.00 0.00 H ATOM 414 HB3 PHE A 25 8.085 35.074 26.759 1.00 0.00 H ATOM 415 HD2 PHE A 25 6.265 34.046 27.863 1.00 0.00 H ATOM 416 HE2 PHE A 25 3.817 33.781 28.151 1.00 0.00 H ATOM 417 HZ PHE A 25 2.259 35.422 27.125 1.00 0.00 H ATOM 418 HE1 PHE A 25 3.172 37.332 25.806 1.00 0.00 H ATOM 419 HD1 PHE A 25 5.623 37.583 25.531 1.00 0.00 H ATOM 420 H PHE A 25 6.900 36.787 29.323 1.00 0.00 H ATOM 421 N MET A 26 7.991 39.081 26.249 1.00 52.44 N ATOM 422 CA MET A 26 7.452 40.380 25.858 1.00 55.98 C ATOM 423 C MET A 26 6.166 40.090 25.094 1.00 57.34 C ATOM 424 O MET A 26 6.014 39.013 24.523 1.00 56.68 O ATOM 425 CB MET A 26 8.428 41.110 24.934 1.00 56.47 C ATOM 426 CG MET A 26 9.830 41.304 25.497 1.00 62.70 C ATOM 427 SD MET A 26 9.964 42.521 26.835 1.00 69.26 S ATOM 428 CE MET A 26 10.169 41.441 28.273 1.00 64.76 C ATOM 429 HA MET A 26 7.282 41.009 26.732 1.00 0.00 H ATOM 430 HB2 MET A 26 8.511 40.537 24.010 1.00 0.00 H ATOM 431 HB3 MET A 26 8.013 42.094 24.714 1.00 0.00 H ATOM 432 HG2 MET A 26 10.479 41.625 24.682 1.00 0.00 H ATOM 433 HG3 MET A 26 10.176 40.343 25.879 1.00 0.00 H ATOM 434 HE1 MET A 26 9.299 40.790 28.364 1.00 0.00 H ATOM 435 HE2 MET A 26 11.066 40.835 28.146 1.00 0.00 H ATOM 436 HE3 MET A 26 10.264 42.050 29.172 1.00 0.00 H ATOM 437 H MET A 26 8.771 38.669 25.698 1.00 0.00 H ATOM 438 N VAL A 27 5.241 41.041 25.076 1.00 49.69 N ATOM 439 CA VAL A 27 3.989 40.835 24.361 1.00 51.24 C ATOM 440 C VAL A 27 4.283 40.706 22.866 1.00 52.78 C ATOM 441 O VAL A 27 3.674 39.892 22.173 1.00 52.84 O ATOM 442 CB VAL A 27 3.008 42.012 24.587 1.00 31.92 C ATOM 443 CG1 VAL A 27 3.553 43.267 23.951 1.00 33.29 C ATOM 444 CG2 VAL A 27 1.642 41.670 24.018 1.00 31.37 C ATOM 445 HA VAL A 27 3.523 39.926 24.740 1.00 0.00 H ATOM 446 HB VAL A 27 2.900 42.186 25.658 1.00 0.00 H ATOM 447 HG11 VAL A 27 4.516 43.511 24.399 1.00 0.00 H ATOM 448 HG12 VAL A 27 3.679 43.105 22.881 1.00 0.00 H ATOM 449 HG13 VAL A 27 2.856 44.089 24.116 1.00 0.00 H ATOM 450 HG21 VAL A 27 1.733 41.479 22.949 1.00 0.00 H ATOM 451 HG22 VAL A 27 1.255 40.781 24.515 1.00 0.00 H ATOM 452 HG23 VAL A 27 0.962 42.505 24.183 1.00 0.00 H ATOM 453 H VAL A 27 5.411 41.938 25.575 1.00 0.00 H ATOM 454 N ALA A 28 5.229 41.507 22.383 1.00 52.70 N ATOM 455 CA ALA A 28 5.615 41.500 20.978 1.00 53.36 C ATOM 456 C ALA A 28 5.971 40.098 20.511 1.00 55.08 C ATOM 457 O ALA A 28 5.358 39.573 19.585 1.00 56.01 O ATOM 458 CB ALA A 28 6.795 42.435 20.759 1.00 63.80 C ATOM 459 HA ALA A 28 4.764 41.846 20.392 1.00 0.00 H ATOM 460 HB1 ALA A 28 6.514 43.447 21.050 1.00 0.00 H ATOM 461 HB2 ALA A 28 7.638 42.103 21.365 1.00 0.00 H ATOM 462 HB3 ALA A 28 7.076 42.423 19.706 1.00 0.00 H ATOM 463 H ALA A 28 5.710 42.162 23.032 1.00 0.00 H ATOM 464 N THR A 29 6.969 39.498 21.150 1.00 91.71 N ATOM 465 CA THR A 29 7.401 38.150 20.800 1.00 92.22 C ATOM 466 C THR A 29 6.986 37.190 21.906 1.00 92.12 C ATOM 467 O THR A 29 7.746 36.943 22.839 1.00 92.76 O ATOM 468 CB THR A 29 8.930 38.076 20.634 1.00 59.88 C ATOM 469 OG1 THR A 29 9.563 38.383 21.881 1.00 60.38 O ATOM 470 CG2 THR A 29 9.398 39.061 19.578 1.00 59.72 C ATOM 471 HA THR A 29 6.933 37.879 19.853 1.00 0.00 H ATOM 472 HB THR A 29 9.199 37.067 20.321 1.00 0.00 H ATOM 473 HG1 THR A 29 9.274 37.730 22.566 1.00 0.00 H ATOM 474 HG23 THR A 29 8.917 38.829 18.628 1.00 0.00 H ATOM 475 HG21 THR A 29 9.132 40.073 19.884 1.00 0.00 H ATOM 476 HG22 THR A 29 10.480 38.986 19.467 1.00 0.00 H ATOM 477 H THR A 29 7.454 40.002 21.919 1.00 0.00 H ATOM 478 N PRO A 30 5.768 36.632 21.810 1.00 73.27 N ATOM 479 CA PRO A 30 5.210 35.692 22.787 1.00 71.82 C ATOM 480 C PRO A 30 5.847 34.309 22.813 1.00 71.71 C ATOM 481 O PRO A 30 5.885 33.658 23.857 1.00 73.15 O ATOM 482 CB PRO A 30 3.741 35.633 22.393 1.00 49.25 C ATOM 483 CG PRO A 30 3.810 35.752 20.916 1.00 49.78 C ATOM 484 CD PRO A 30 4.799 36.881 20.728 1.00 49.79 C ATOM 485 HA PRO A 30 5.396 36.035 23.805 1.00 0.00 H ATOM 486 HD3 PRO A 30 5.277 36.829 19.750 1.00 0.00 H ATOM 487 HD2 PRO A 30 4.317 37.852 20.844 1.00 0.00 H ATOM 488 HG3 PRO A 30 2.837 36.005 20.494 1.00 0.00 H ATOM 489 HG2 PRO A 30 4.173 34.830 20.462 1.00 0.00 H ATOM 490 HB2 PRO A 30 3.288 34.688 22.693 1.00 0.00 H ATOM 491 HB3 PRO A 30 3.180 36.459 22.831 1.00 0.00 H ATOM 492 N LYS A 31 6.340 33.852 21.669 1.00 57.49 N ATOM 493 CA LYS A 31 6.952 32.535 21.613 1.00 55.97 C ATOM 494 C LYS A 31 8.445 32.562 21.910 1.00 54.05 C ATOM 495 O LYS A 31 9.111 31.528 21.881 1.00 55.84 O ATOM 496 CB LYS A 31 6.689 31.889 20.251 1.00 85.48 C ATOM 497 CG LYS A 31 6.016 30.530 20.364 1.00 88.15 C ATOM 498 CD LYS A 31 4.772 30.624 21.239 1.00 89.63 C ATOM 499 CE LYS A 31 4.196 29.258 21.567 1.00 92.86 C ATOM 500 NZ LYS A 31 3.030 29.371 22.489 1.00 89.44 N ATOM 501 HA LYS A 31 6.489 31.936 22.397 1.00 0.00 H ATOM 502 HB2 LYS A 31 6.045 32.550 19.670 1.00 0.00 H ATOM 503 HB3 LYS A 31 7.641 31.765 19.734 1.00 0.00 H ATOM 504 HG2 LYS A 31 5.731 30.186 19.370 1.00 0.00 H ATOM 505 HG3 LYS A 31 6.714 29.819 20.807 1.00 0.00 H ATOM 506 HD2 LYS A 31 5.034 31.127 22.170 1.00 0.00 H ATOM 507 HD3 LYS A 31 4.016 31.207 20.713 1.00 0.00 H ATOM 508 HE2 LYS A 31 4.967 28.651 22.042 1.00 0.00 H ATOM 509 HE3 LYS A 31 3.874 28.777 20.644 1.00 0.00 H ATOM 510 HZ1 LYS A 31 3.332 29.825 23.374 1.00 0.00 H ATOM 511 HZ2 LYS A 31 2.288 29.945 22.039 1.00 0.00 H ATOM 512 HZ3 LYS A 31 2.659 28.422 22.694 1.00 0.00 H ATOM 513 H LYS A 31 6.288 34.437 20.811 1.00 0.00 H ATOM 514 N VAL A 32 8.961 33.750 22.210 1.00 50.66 N ATOM 515 CA VAL A 32 10.374 33.917 22.523 1.00 47.75 C ATOM 516 C VAL A 32 10.549 34.233 24.007 1.00 46.05 C ATOM 517 O VAL A 32 10.676 35.395 24.387 1.00 45.34 O ATOM 518 CB VAL A 32 10.998 35.061 21.695 1.00 53.37 C ATOM 519 CG1 VAL A 32 12.485 35.169 21.990 1.00 50.19 C ATOM 520 CG2 VAL A 32 10.763 34.816 20.214 1.00 52.19 C ATOM 521 HA VAL A 32 10.879 32.983 22.276 1.00 0.00 H ATOM 522 HB VAL A 32 10.523 36.002 21.972 1.00 0.00 H ATOM 523 HG11 VAL A 32 12.630 35.374 23.051 1.00 0.00 H ATOM 524 HG12 VAL A 32 12.975 34.231 21.730 1.00 0.00 H ATOM 525 HG13 VAL A 32 12.913 35.979 21.400 1.00 0.00 H ATOM 526 HG21 VAL A 32 11.223 33.871 19.926 1.00 0.00 H ATOM 527 HG22 VAL A 32 9.691 34.774 20.020 1.00 0.00 H ATOM 528 HG23 VAL A 32 11.207 35.628 19.638 1.00 0.00 H ATOM 529 H VAL A 32 8.339 34.583 22.222 1.00 0.00 H ATOM 530 N PRO A 33 10.557 33.198 24.866 1.00 44.53 N ATOM 531 CA PRO A 33 10.720 33.398 26.309 1.00 42.27 C ATOM 532 C PRO A 33 12.068 34.035 26.628 1.00 38.32 C ATOM 533 O PRO A 33 13.054 33.809 25.929 1.00 39.02 O ATOM 534 CB PRO A 33 10.582 31.987 26.871 1.00 53.93 C ATOM 535 CG PRO A 33 11.124 31.139 25.766 1.00 55.72 C ATOM 536 CD PRO A 33 10.505 31.762 24.542 1.00 55.12 C ATOM 537 HA PRO A 33 9.993 34.084 26.742 1.00 0.00 H ATOM 538 HD3 PRO A 33 11.085 31.537 23.647 1.00 0.00 H ATOM 539 HD2 PRO A 33 9.478 31.425 24.402 1.00 0.00 H ATOM 540 HG3 PRO A 33 10.815 30.100 25.879 1.00 0.00 H ATOM 541 HG2 PRO A 33 12.212 31.191 25.727 1.00 0.00 H ATOM 542 HB2 PRO A 33 11.168 31.867 27.782 1.00 0.00 H ATOM 543 HB3 PRO A 33 9.539 31.746 27.077 1.00 0.00 H ATOM 544 N VAL A 34 12.102 34.836 27.685 1.00 32.94 N ATOM 545 CA VAL A 34 13.322 35.523 28.068 1.00 32.93 C ATOM 546 C VAL A 34 13.687 35.343 29.532 1.00 29.28 C ATOM 547 O VAL A 34 14.715 35.823 29.975 1.00 29.21 O ATOM 548 CB VAL A 34 13.201 37.027 27.777 1.00 56.22 C ATOM 549 CG1 VAL A 34 12.972 37.239 26.302 1.00 55.14 C ATOM 550 CG2 VAL A 34 12.040 37.625 28.567 1.00 52.71 C ATOM 551 HA VAL A 34 14.115 35.071 27.472 1.00 0.00 H ATOM 552 HB VAL A 34 14.125 37.521 28.078 1.00 0.00 H ATOM 553 HG11 VAL A 34 13.812 36.827 25.742 1.00 0.00 H ATOM 554 HG12 VAL A 34 12.053 36.736 26.002 1.00 0.00 H ATOM 555 HG13 VAL A 34 12.887 38.306 26.099 1.00 0.00 H ATOM 556 HG21 VAL A 34 11.113 37.130 28.279 1.00 0.00 H ATOM 557 HG22 VAL A 34 12.215 37.480 29.633 1.00 0.00 H ATOM 558 HG23 VAL A 34 11.966 38.691 28.351 1.00 0.00 H ATOM 559 H VAL A 34 11.239 34.974 28.249 1.00 0.00 H ATOM 560 N LYS A 35 12.840 34.646 30.274 1.00 18.72 N ATOM 561 CA LYS A 35 13.068 34.410 31.687 1.00 19.53 C ATOM 562 C LYS A 35 12.346 33.132 32.055 1.00 18.62 C ATOM 563 O LYS A 35 11.191 32.963 31.678 1.00 17.90 O ATOM 564 CB LYS A 35 12.496 35.564 32.508 1.00 37.41 C ATOM 565 CG LYS A 35 13.509 36.568 33.004 1.00 37.70 C ATOM 566 CD LYS A 35 13.847 36.313 34.459 1.00 39.42 C ATOM 567 CE LYS A 35 14.833 37.332 34.984 1.00 40.00 C ATOM 568 NZ LYS A 35 14.958 37.236 36.459 1.00 37.33 N ATOM 569 HA LYS A 35 14.136 34.332 31.892 1.00 0.00 H ATOM 570 HB2 LYS A 35 11.773 36.093 31.887 1.00 0.00 H ATOM 571 HB3 LYS A 35 11.988 35.141 33.375 1.00 0.00 H ATOM 572 HG2 LYS A 35 14.417 36.487 32.406 1.00 0.00 H ATOM 573 HG3 LYS A 35 13.097 37.572 32.903 1.00 0.00 H ATOM 574 HD2 LYS A 35 12.933 36.366 35.050 1.00 0.00 H ATOM 575 HD3 LYS A 35 14.281 35.318 34.553 1.00 0.00 H ATOM 576 HE2 LYS A 35 14.489 38.332 34.719 1.00 0.00 H ATOM 577 HE3 LYS A 35 15.808 37.153 34.530 1.00 0.00 H ATOM 578 HZ1 LYS A 35 14.031 37.411 36.896 1.00 0.00 H ATOM 579 HZ2 LYS A 35 15.290 36.285 36.716 1.00 0.00 H ATOM 580 HZ3 LYS A 35 15.640 37.945 36.795 1.00 0.00 H ATOM 581 H LYS A 35 11.985 34.256 29.830 1.00 0.00 H ATOM 582 N ARG A 36 13.024 32.242 32.790 1.00 27.23 N ATOM 583 CA ARG A 36 12.443 30.967 33.222 1.00 30.39 C ATOM 584 C ARG A 36 12.934 30.554 34.600 1.00 29.28 C ATOM 585 O ARG A 36 14.095 30.785 34.934 1.00 30.22 O ATOM 586 CB ARG A 36 12.792 29.844 32.248 1.00 37.33 C ATOM 587 CG ARG A 36 11.872 29.717 31.052 1.00 36.18 C ATOM 588 CD ARG A 36 12.023 28.331 30.427 1.00 40.82 C ATOM 589 NE ARG A 36 11.165 28.157 29.263 1.00 39.88 N ATOM 590 CZ ARG A 36 11.395 28.712 28.082 1.00 40.95 C ATOM 591 NH1 ARG A 36 10.557 28.504 27.080 1.00 38.88 N ATOM 592 NH2 ARG A 36 12.468 29.467 27.897 1.00 40.42 N ATOM 593 HA ARG A 36 11.365 31.124 33.252 1.00 0.00 H ATOM 594 HB2 ARG A 36 13.803 30.020 31.879 1.00 0.00 H ATOM 595 HB3 ARG A 36 12.765 28.902 32.796 1.00 0.00 H ATOM 596 HG2 ARG A 36 10.840 29.859 31.372 1.00 0.00 H ATOM 597 HG3 ARG A 36 12.130 30.477 30.314 1.00 0.00 H ATOM 598 HD2 ARG A 36 11.762 27.579 31.172 1.00 0.00 H ATOM 599 HD3 ARG A 36 13.061 28.194 30.123 1.00 0.00 H ATOM 600 HE ARG A 36 10.319 27.560 29.365 1.00 0.00 H ATOM 601 HH12 ARG A 36 10.737 28.939 26.153 1.00 0.00 H ATOM 602 HH11 ARG A 36 9.718 27.905 27.219 1.00 0.00 H ATOM 603 HH22 ARG A 36 12.645 29.901 26.968 1.00 0.00 H ATOM 604 HH21 ARG A 36 13.133 29.626 28.680 1.00 0.00 H ATOM 605 H ARG A 36 14.002 32.464 33.066 1.00 0.00 H ATOM 606 N GLY A 37 12.059 29.935 35.391 1.00 28.18 N ATOM 607 CA GLY A 37 12.456 29.496 36.719 1.00 29.63 C ATOM 608 C GLY A 37 11.338 29.202 37.710 1.00 30.87 C ATOM 609 O GLY A 37 10.186 28.977 37.339 1.00 29.84 O ATOM 610 HA3 GLY A 37 13.082 30.277 37.151 1.00 0.00 H ATOM 611 HA2 GLY A 37 13.042 28.584 36.603 1.00 0.00 H ATOM 612 H GLY A 37 11.089 29.765 35.058 1.00 0.00 H ATOM 613 N CYS A 38 11.693 29.220 38.991 1.00 39.32 N ATOM 614 CA CYS A 38 10.744 28.971 40.069 1.00 41.87 C ATOM 615 C CYS A 38 10.212 30.277 40.659 1.00 41.87 C ATOM 616 O CYS A 38 10.834 31.330 40.518 1.00 43.69 O ATOM 617 CB CYS A 38 11.419 28.159 41.170 1.00 42.74 C ATOM 618 SG CYS A 38 11.975 26.504 40.659 1.00 45.88 S ATOM 619 HA CYS A 38 9.903 28.415 39.654 1.00 0.00 H ATOM 620 HB2 CYS A 38 10.710 28.042 41.989 1.00 0.00 H ATOM 621 HB3 CYS A 38 12.288 28.717 41.520 1.00 0.00 H ATOM 622 H CYS A 38 12.685 29.419 39.233 1.00 0.00 H ATOM 623 N ILE A 39 9.061 30.200 41.322 1.00 36.60 N ATOM 624 CA ILE A 39 8.458 31.378 41.943 1.00 39.61 C ATOM 625 C ILE A 39 7.344 31.007 42.942 1.00 40.92 C ATOM 626 O ILE A 39 6.746 29.937 42.857 1.00 38.90 O ATOM 627 CB ILE A 39 7.895 32.341 40.860 1.00 58.61 C ATOM 628 CG1 ILE A 39 7.416 33.641 41.506 1.00 60.52 C ATOM 629 CG2 ILE A 39 6.770 31.669 40.096 1.00 58.73 C ATOM 630 CD1 ILE A 39 8.531 34.574 41.971 1.00 67.34 C ATOM 631 HA ILE A 39 9.249 31.880 42.500 1.00 0.00 H ATOM 632 HB ILE A 39 8.689 32.584 40.154 1.00 0.00 H ATOM 633 HG12 ILE A 39 6.806 34.177 40.778 1.00 0.00 H ATOM 634 HG13 ILE A 39 6.805 33.385 42.372 1.00 0.00 H ATOM 635 HD11 ILE A 39 9.146 34.063 42.712 1.00 0.00 H ATOM 636 HD12 ILE A 39 9.147 34.855 41.117 1.00 0.00 H ATOM 637 HD13 ILE A 39 8.093 35.468 42.415 1.00 0.00 H ATOM 638 HG21 ILE A 39 7.148 30.769 39.612 1.00 0.00 H ATOM 639 HG22 ILE A 39 5.971 31.403 40.788 1.00 0.00 H ATOM 640 HG23 ILE A 39 6.385 32.354 39.341 1.00 0.00 H ATOM 641 H ILE A 39 8.580 29.281 41.400 1.00 0.00 H ATOM 642 N ASP A 40 7.082 31.898 43.892 1.00 38.38 N ATOM 643 CA ASP A 40 6.053 31.679 44.905 1.00 40.64 C ATOM 644 C ASP A 40 4.680 32.095 44.398 1.00 40.46 C ATOM 645 O ASP A 40 3.758 31.281 44.347 1.00 39.61 O ATOM 646 CB ASP A 40 6.389 32.464 46.177 1.00 52.74 C ATOM 647 CG ASP A 40 6.908 33.868 45.887 1.00 58.26 C ATOM 648 OD1 ASP A 40 6.984 34.676 46.833 1.00 61.98 O ATOM 649 OD2 ASP A 40 7.250 34.165 44.723 1.00 59.86 O ATOM 650 HA ASP A 40 6.028 30.613 45.129 1.00 0.00 H ATOM 651 HB2 ASP A 40 5.488 32.544 46.785 1.00 0.00 H ATOM 652 HB3 ASP A 40 7.152 31.918 46.732 1.00 0.00 H ATOM 653 H ASP A 40 7.629 32.782 43.915 1.00 0.00 H ATOM 654 N VAL A 41 4.552 33.369 44.037 1.00 43.46 N ATOM 655 CA VAL A 41 3.307 33.919 43.507 1.00 43.19 C ATOM 656 C VAL A 41 3.583 34.494 42.121 1.00 42.11 C ATOM 657 O VAL A 41 4.502 35.290 41.941 1.00 40.60 O ATOM 658 CB VAL A 41 2.748 35.038 44.415 1.00 54.00 C ATOM 659 CG1 VAL A 41 3.813 36.120 44.638 1.00 56.12 C ATOM 660 CG2 VAL A 41 1.493 35.642 43.781 1.00 52.90 C ATOM 661 HA VAL A 41 2.567 33.120 43.461 1.00 0.00 H ATOM 662 HB VAL A 41 2.482 34.613 45.383 1.00 0.00 H ATOM 663 HG11 VAL A 41 4.687 35.675 45.115 1.00 0.00 H ATOM 664 HG12 VAL A 41 4.100 36.549 43.678 1.00 0.00 H ATOM 665 HG13 VAL A 41 3.406 36.902 45.279 1.00 0.00 H ATOM 666 HG21 VAL A 41 1.745 36.060 42.806 1.00 0.00 H ATOM 667 HG22 VAL A 41 0.739 34.865 43.660 1.00 0.00 H ATOM 668 HG23 VAL A 41 1.105 36.430 44.426 1.00 0.00 H ATOM 669 H VAL A 41 5.373 34.000 44.136 1.00 0.00 H ATOM 670 N CYS A 42 2.786 34.083 41.142 1.00 43.09 N ATOM 671 CA CYS A 42 2.970 34.546 39.776 1.00 44.29 C ATOM 672 C CYS A 42 2.993 36.065 39.696 1.00 45.64 C ATOM 673 O CYS A 42 2.073 36.743 40.156 1.00 45.68 O ATOM 674 CB CYS A 42 1.865 34.002 38.872 1.00 42.10 C ATOM 675 SG CYS A 42 2.338 33.856 37.118 1.00 41.69 S ATOM 676 HA CYS A 42 3.935 34.171 39.435 1.00 0.00 H ATOM 677 HB2 CYS A 42 1.007 34.671 38.940 1.00 0.00 H ATOM 678 HB3 CYS A 42 1.583 33.013 39.234 1.00 0.00 H ATOM 679 H CYS A 42 2.016 33.418 41.356 1.00 0.00 H ATOM 680 N PRO A 43 4.059 36.621 39.109 1.00 33.15 N ATOM 681 CA PRO A 43 4.186 38.066 38.974 1.00 33.38 C ATOM 682 C PRO A 43 3.018 38.644 38.183 1.00 34.59 C ATOM 683 O PRO A 43 2.510 38.011 37.260 1.00 32.19 O ATOM 684 CB PRO A 43 5.515 38.223 38.243 1.00 39.18 C ATOM 685 CG PRO A 43 6.294 37.035 38.706 1.00 37.97 C ATOM 686 CD PRO A 43 5.272 35.940 38.630 1.00 38.93 C ATOM 687 HA PRO A 43 4.167 38.601 39.924 1.00 0.00 H ATOM 688 HD3 PRO A 43 5.149 35.583 37.608 1.00 0.00 H ATOM 689 HD2 PRO A 43 5.538 35.103 39.276 1.00 0.00 H ATOM 690 HG3 PRO A 43 6.654 37.171 39.726 1.00 0.00 H ATOM 691 HG2 PRO A 43 7.139 36.834 38.047 1.00 0.00 H ATOM 692 HB2 PRO A 43 5.373 38.202 37.162 1.00 0.00 H ATOM 693 HB3 PRO A 43 6.011 39.152 38.525 1.00 0.00 H ATOM 694 N LYS A 44 2.598 39.847 38.556 1.00 53.46 N ATOM 695 CA LYS A 44 1.498 40.517 37.879 1.00 54.94 C ATOM 696 C LYS A 44 1.885 40.849 36.443 1.00 52.58 C ATOM 697 O LYS A 44 2.949 41.420 36.186 1.00 49.27 O ATOM 698 CB LYS A 44 1.133 41.809 38.617 1.00 68.32 C ATOM 699 CG LYS A 44 0.694 41.614 40.060 1.00 76.05 C ATOM 700 CD LYS A 44 -0.611 40.840 40.150 1.00 82.92 C ATOM 701 CE LYS A 44 -1.069 40.702 41.593 1.00 86.17 C ATOM 702 NZ LYS A 44 -2.356 39.962 41.702 1.00 91.06 N ATOM 703 HA LYS A 44 0.638 39.847 37.874 1.00 0.00 H ATOM 704 HB2 LYS A 44 2.006 42.461 38.613 1.00 0.00 H ATOM 705 HB3 LYS A 44 0.319 42.291 38.076 1.00 0.00 H ATOM 706 HG2 LYS A 44 1.469 41.064 40.594 1.00 0.00 H ATOM 707 HG3 LYS A 44 0.558 42.591 40.524 1.00 0.00 H ATOM 708 HD2 LYS A 44 -1.378 41.367 39.582 1.00 0.00 H ATOM 709 HD3 LYS A 44 -0.466 39.846 39.726 1.00 0.00 H ATOM 710 HE2 LYS A 44 -1.198 41.697 42.018 1.00 0.00 H ATOM 711 HE3 LYS A 44 -0.305 40.165 42.155 1.00 0.00 H ATOM 712 HZ1 LYS A 44 -3.093 40.472 41.174 1.00 0.00 H ATOM 713 HZ2 LYS A 44 -2.241 39.008 41.305 1.00 0.00 H ATOM 714 HZ3 LYS A 44 -2.630 39.892 42.703 1.00 0.00 H ATOM 715 H LYS A 44 3.067 40.323 39.353 1.00 0.00 H ATOM 716 N SER A 45 1.018 40.491 35.506 1.00 38.69 N ATOM 717 CA SER A 45 1.279 40.774 34.109 1.00 35.68 C ATOM 718 C SER A 45 0.792 42.181 33.774 1.00 33.23 C ATOM 719 O SER A 45 -0.340 42.546 34.089 1.00 32.30 O ATOM 720 CB SER A 45 0.572 39.748 33.219 1.00 42.47 C ATOM 721 OG SER A 45 1.007 38.433 33.514 1.00 44.24 O ATOM 722 HA SER A 45 2.352 40.711 33.927 1.00 0.00 H ATOM 723 HB2 SER A 45 0.792 39.970 32.175 1.00 0.00 H ATOM 724 HB3 SER A 45 -0.503 39.813 33.385 1.00 0.00 H ATOM 725 HG SER A 45 0.536 37.791 32.926 1.00 0.00 H ATOM 726 H SER A 45 0.141 40.002 35.777 1.00 0.00 H ATOM 727 N SER A 46 1.654 42.967 33.135 1.00 41.52 N ATOM 728 CA SER A 46 1.308 44.326 32.755 1.00 40.89 C ATOM 729 C SER A 46 0.773 44.351 31.333 1.00 40.92 C ATOM 730 O SER A 46 -0.052 43.528 30.967 1.00 41.28 O ATOM 731 CB SER A 46 2.527 45.234 32.867 1.00 34.78 C ATOM 732 OG SER A 46 3.555 44.792 32.007 1.00 39.30 O ATOM 733 HA SER A 46 0.535 44.690 33.432 1.00 0.00 H ATOM 734 HB2 SER A 46 2.890 45.223 33.895 1.00 0.00 H ATOM 735 HB3 SER A 46 2.243 46.251 32.594 1.00 0.00 H ATOM 736 HG SER A 46 4.337 45.393 32.093 1.00 0.00 H ATOM 737 H SER A 46 2.599 42.600 32.902 1.00 0.00 H ATOM 738 N LEU A 47 1.247 45.295 30.532 1.00 47.13 N ATOM 739 CA LEU A 47 0.789 45.415 29.158 1.00 46.84 C ATOM 740 C LEU A 47 1.761 44.754 28.198 1.00 44.82 C ATOM 741 O LEU A 47 1.412 43.802 27.515 1.00 46.36 O ATOM 742 CB LEU A 47 0.626 46.891 28.779 1.00 43.62 C ATOM 743 CG LEU A 47 0.005 47.188 27.407 1.00 44.04 C ATOM 744 CD1 LEU A 47 -1.504 47.011 27.489 1.00 40.85 C ATOM 745 CD2 LEU A 47 0.339 48.605 26.975 1.00 42.05 C ATOM 746 HA LEU A 47 -0.174 44.910 29.084 1.00 0.00 H ATOM 747 HB2 LEU A 47 -0.005 47.358 29.535 1.00 0.00 H ATOM 748 HB3 LEU A 47 1.615 47.348 28.800 1.00 0.00 H ATOM 749 HG LEU A 47 0.413 46.496 26.670 1.00 0.00 H ATOM 750 HD21 LEU A 47 -0.057 49.309 27.706 1.00 0.00 H ATOM 751 HD22 LEU A 47 1.421 48.718 26.909 1.00 0.00 H ATOM 752 HD23 LEU A 47 -0.108 48.801 26.000 1.00 0.00 H ATOM 753 HD11 LEU A 47 -1.733 45.986 27.780 1.00 0.00 H ATOM 754 HD12 LEU A 47 -1.910 47.699 28.230 1.00 0.00 H ATOM 755 HD13 LEU A 47 -1.947 47.222 26.515 1.00 0.00 H ATOM 756 H LEU A 47 1.959 45.961 30.893 1.00 0.00 H ATOM 757 N LEU A 48 2.983 45.259 28.144 1.00 38.75 N ATOM 758 CA LEU A 48 3.985 44.700 27.239 1.00 38.52 C ATOM 759 C LEU A 48 4.715 43.493 27.827 1.00 39.74 C ATOM 760 O LEU A 48 5.415 42.780 27.116 1.00 36.98 O ATOM 761 CB LEU A 48 5.007 45.779 26.866 1.00 31.23 C ATOM 762 CG LEU A 48 4.440 47.023 26.162 1.00 33.84 C ATOM 763 CD1 LEU A 48 5.567 48.000 25.861 1.00 35.51 C ATOM 764 CD2 LEU A 48 3.720 46.605 24.874 1.00 31.05 C ATOM 765 HA LEU A 48 3.451 44.354 26.354 1.00 0.00 H ATOM 766 HB2 LEU A 48 5.497 46.107 27.783 1.00 0.00 H ATOM 767 HB3 LEU A 48 5.745 45.326 26.203 1.00 0.00 H ATOM 768 HG LEU A 48 3.720 47.517 26.814 1.00 0.00 H ATOM 769 HD21 LEU A 48 4.425 46.104 24.211 1.00 0.00 H ATOM 770 HD22 LEU A 48 2.904 45.925 25.120 1.00 0.00 H ATOM 771 HD23 LEU A 48 3.320 47.490 24.379 1.00 0.00 H ATOM 772 HD11 LEU A 48 6.046 48.299 26.793 1.00 0.00 H ATOM 773 HD12 LEU A 48 6.299 47.519 25.212 1.00 0.00 H ATOM 774 HD13 LEU A 48 5.160 48.880 25.362 1.00 0.00 H ATOM 775 H LEU A 48 3.233 46.064 28.753 1.00 0.00 H ATOM 776 N VAL A 49 4.542 43.271 29.126 1.00 30.06 N ATOM 777 CA VAL A 49 5.206 42.178 29.807 1.00 29.57 C ATOM 778 C VAL A 49 4.224 41.165 30.393 1.00 32.09 C ATOM 779 O VAL A 49 3.386 41.504 31.240 1.00 32.33 O ATOM 780 CB VAL A 49 6.102 42.732 30.929 1.00 29.91 C ATOM 781 CG1 VAL A 49 6.890 41.616 31.589 1.00 26.01 C ATOM 782 CG2 VAL A 49 7.024 43.784 30.359 1.00 31.11 C ATOM 783 HA VAL A 49 5.807 41.655 29.063 1.00 0.00 H ATOM 784 HB VAL A 49 5.476 43.188 31.696 1.00 0.00 H ATOM 785 HG11 VAL A 49 6.199 40.889 32.016 1.00 0.00 H ATOM 786 HG12 VAL A 49 7.519 41.128 30.845 1.00 0.00 H ATOM 787 HG13 VAL A 49 7.516 42.032 32.378 1.00 0.00 H ATOM 788 HG21 VAL A 49 7.645 43.338 29.582 1.00 0.00 H ATOM 789 HG22 VAL A 49 6.431 44.593 29.932 1.00 0.00 H ATOM 790 HG23 VAL A 49 7.659 44.177 31.153 1.00 0.00 H ATOM 791 H VAL A 49 3.914 43.898 29.668 1.00 0.00 H ATOM 792 N LYS A 50 4.345 39.916 29.944 1.00 35.73 N ATOM 793 CA LYS A 50 3.473 38.840 30.411 1.00 38.64 C ATOM 794 C LYS A 50 4.168 37.805 31.282 1.00 38.57 C ATOM 795 O LYS A 50 5.340 37.487 31.094 1.00 36.52 O ATOM 796 CB LYS A 50 2.819 38.126 29.225 1.00 51.76 C ATOM 797 CG LYS A 50 1.837 38.980 28.443 1.00 55.74 C ATOM 798 CD LYS A 50 0.698 39.430 29.328 1.00 58.01 C ATOM 799 CE LYS A 50 -0.212 40.396 28.599 1.00 58.49 C ATOM 800 NZ LYS A 50 -1.261 40.954 29.497 1.00 58.70 N ATOM 801 HA LYS A 50 2.725 39.331 31.034 1.00 0.00 H ATOM 802 HB2 LYS A 50 3.607 37.802 28.545 1.00 0.00 H ATOM 803 HB3 LYS A 50 2.286 37.253 29.603 1.00 0.00 H ATOM 804 HG2 LYS A 50 2.355 39.856 28.053 1.00 0.00 H ATOM 805 HG3 LYS A 50 1.437 38.397 27.613 1.00 0.00 H ATOM 806 HD2 LYS A 50 0.120 38.558 29.635 1.00 0.00 H ATOM 807 HD3 LYS A 50 1.106 39.922 30.211 1.00 0.00 H ATOM 808 HE2 LYS A 50 -0.695 39.872 27.775 1.00 0.00 H ATOM 809 HE3 LYS A 50 0.388 41.216 28.204 1.00 0.00 H ATOM 810 HZ1 LYS A 50 -1.842 40.178 29.873 1.00 0.00 H ATOM 811 HZ2 LYS A 50 -0.808 41.462 30.283 1.00 0.00 H ATOM 812 HZ3 LYS A 50 -1.863 41.610 28.959 1.00 0.00 H ATOM 813 H LYS A 50 5.081 39.701 29.241 1.00 0.00 H ATOM 814 N TYR A 51 3.423 37.287 32.247 1.00 54.15 N ATOM 815 CA TYR A 51 3.917 36.267 33.152 1.00 54.36 C ATOM 816 C TYR A 51 2.968 35.084 33.059 1.00 55.56 C ATOM 817 O TYR A 51 1.753 35.247 33.199 1.00 55.87 O ATOM 818 CB TYR A 51 3.961 36.802 34.595 1.00 38.09 C ATOM 819 CG TYR A 51 5.174 37.662 34.895 1.00 38.76 C ATOM 820 CD1 TYR A 51 6.447 37.094 34.989 1.00 37.91 C ATOM 821 CD2 TYR A 51 5.061 39.045 35.026 1.00 35.85 C ATOM 822 CE1 TYR A 51 7.571 37.879 35.198 1.00 34.74 C ATOM 823 CE2 TYR A 51 6.180 39.842 35.236 1.00 33.37 C ATOM 824 CZ TYR A 51 7.431 39.255 35.319 1.00 35.35 C ATOM 825 OH TYR A 51 8.549 40.034 35.512 1.00 37.58 O ATOM 826 HA TYR A 51 4.930 35.972 32.879 1.00 0.00 H ATOM 827 HB3 TYR A 51 3.966 35.951 35.277 1.00 0.00 H ATOM 828 HB2 TYR A 51 3.066 37.399 34.767 1.00 0.00 H ATOM 829 HD2 TYR A 51 4.077 39.510 34.963 1.00 0.00 H ATOM 830 HE2 TYR A 51 6.073 40.922 35.335 1.00 0.00 H ATOM 831 HE1 TYR A 51 8.557 37.419 35.267 1.00 0.00 H ATOM 832 HD1 TYR A 51 6.559 36.014 34.896 1.00 0.00 H ATOM 833 HH TYR A 51 9.351 39.455 35.547 1.00 0.00 H ATOM 834 H TYR A 51 2.446 37.625 32.360 1.00 0.00 H ATOM 835 N VAL A 52 3.520 33.904 32.788 1.00 51.06 N ATOM 836 CA VAL A 52 2.730 32.680 32.707 1.00 51.55 C ATOM 837 C VAL A 52 3.282 31.691 33.730 1.00 53.13 C ATOM 838 O VAL A 52 4.489 31.479 33.808 1.00 52.94 O ATOM 839 CB VAL A 52 2.785 32.074 31.295 1.00 29.18 C ATOM 840 CG1 VAL A 52 2.194 30.679 31.288 1.00 28.17 C ATOM 841 CG2 VAL A 52 1.996 32.948 30.344 1.00 26.70 C ATOM 842 HA VAL A 52 1.685 32.906 32.921 1.00 0.00 H ATOM 843 HB VAL A 52 3.827 32.018 30.981 1.00 0.00 H ATOM 844 HG11 VAL A 52 2.760 30.042 31.968 1.00 0.00 H ATOM 845 HG12 VAL A 52 1.154 30.725 31.612 1.00 0.00 H ATOM 846 HG13 VAL A 52 2.243 30.270 30.279 1.00 0.00 H ATOM 847 HG21 VAL A 52 0.960 33.003 30.678 1.00 0.00 H ATOM 848 HG22 VAL A 52 2.428 33.949 30.329 1.00 0.00 H ATOM 849 HG23 VAL A 52 2.034 32.520 29.342 1.00 0.00 H ATOM 850 H VAL A 52 4.546 33.853 32.629 1.00 0.00 H ATOM 851 N CYS A 53 2.393 31.100 34.524 1.00 56.20 N ATOM 852 CA CYS A 53 2.802 30.160 35.558 1.00 58.57 C ATOM 853 C CYS A 53 2.006 28.861 35.528 1.00 60.85 C ATOM 854 O CYS A 53 0.831 28.849 35.164 1.00 60.23 O ATOM 855 CB CYS A 53 2.665 30.817 36.932 1.00 41.41 C ATOM 856 SG CYS A 53 3.668 32.324 37.148 1.00 43.24 S ATOM 857 HA CYS A 53 3.842 29.900 35.361 1.00 0.00 H ATOM 858 HB2 CYS A 53 2.969 30.093 37.688 1.00 0.00 H ATOM 859 HB3 CYS A 53 1.618 31.079 37.082 1.00 0.00 H ATOM 860 H CYS A 53 1.383 31.314 34.403 1.00 0.00 H ATOM 861 N CYS A 54 2.659 27.769 35.917 1.00 38.01 N ATOM 862 CA CYS A 54 2.032 26.450 35.944 1.00 39.27 C ATOM 863 C CYS A 54 2.529 25.702 37.172 1.00 40.79 C ATOM 864 O CYS A 54 3.496 26.120 37.795 1.00 39.65 O ATOM 865 CB CYS A 54 2.393 25.680 34.677 1.00 52.90 C ATOM 866 SG CYS A 54 4.181 25.669 34.357 1.00 55.30 S ATOM 867 HA CYS A 54 0.948 26.552 35.989 1.00 0.00 H ATOM 868 HB2 CYS A 54 1.889 26.144 33.830 1.00 0.00 H ATOM 869 HB3 CYS A 54 2.050 24.651 34.783 1.00 0.00 H ATOM 870 H CYS A 54 3.652 27.858 36.213 1.00 0.00 H ATOM 871 N ASN A 55 1.875 24.600 37.519 1.00 56.15 N ATOM 872 CA ASN A 55 2.278 23.841 38.695 1.00 58.61 C ATOM 873 C ASN A 55 2.760 22.425 38.394 1.00 60.56 C ATOM 874 O ASN A 55 2.884 21.596 39.296 1.00 61.54 O ATOM 875 CB ASN A 55 1.128 23.808 39.705 1.00 49.72 C ATOM 876 CG ASN A 55 -0.156 23.271 39.113 1.00 50.39 C ATOM 877 OD1 ASN A 55 -1.235 23.476 39.667 1.00 49.92 O ATOM 878 ND2 ASN A 55 -0.048 22.572 37.988 1.00 49.25 N ATOM 879 HA ASN A 55 3.141 24.360 39.113 1.00 0.00 H ATOM 880 HB2 ASN A 55 1.418 23.174 40.543 1.00 0.00 H ATOM 881 HB3 ASN A 55 0.949 24.822 40.063 1.00 0.00 H ATOM 882 HD22 ASN A 55 0.886 22.424 37.555 1.00 0.00 H ATOM 883 HD21 ASN A 55 -0.898 22.173 37.540 1.00 0.00 H ATOM 884 H ASN A 55 1.069 24.276 36.947 1.00 0.00 H ATOM 885 N THR A 56 3.041 22.153 37.126 1.00 69.50 N ATOM 886 CA THR A 56 3.516 20.836 36.728 1.00 69.99 C ATOM 887 C THR A 56 5.026 20.887 36.518 1.00 71.03 C ATOM 888 O THR A 56 5.605 21.967 36.415 1.00 72.43 O ATOM 889 CB THR A 56 2.838 20.380 35.428 1.00111.49 C ATOM 890 OG1 THR A 56 1.416 20.459 35.584 1.00111.66 O ATOM 891 CG2 THR A 56 3.223 18.944 35.098 1.00110.67 C ATOM 892 HA THR A 56 3.270 20.125 37.516 1.00 0.00 H ATOM 893 HB THR A 56 3.166 21.029 34.616 1.00 0.00 H ATOM 894 HG1 THR A 56 0.977 20.165 34.747 1.00 0.00 H ATOM 895 HG23 THR A 56 4.304 18.878 34.978 1.00 0.00 H ATOM 896 HG21 THR A 56 2.905 18.288 35.909 1.00 0.00 H ATOM 897 HG22 THR A 56 2.734 18.642 34.172 1.00 0.00 H ATOM 898 H THR A 56 2.920 22.893 36.405 1.00 0.00 H ATOM 899 N ASP A 57 5.666 19.724 36.467 1.00 56.34 N ATOM 900 CA ASP A 57 7.109 19.677 36.265 1.00 53.95 C ATOM 901 C ASP A 57 7.475 20.009 34.832 1.00 51.13 C ATOM 902 O ASP A 57 6.958 19.409 33.888 1.00 49.74 O ATOM 903 CB ASP A 57 7.669 18.298 36.620 1.00 77.59 C ATOM 904 CG ASP A 57 7.720 18.056 38.111 1.00 79.92 C ATOM 905 OD1 ASP A 57 6.646 17.918 38.734 1.00 81.98 O ATOM 906 OD2 ASP A 57 8.838 18.012 38.660 1.00 80.11 O ATOM 907 HA ASP A 57 7.549 20.424 36.926 1.00 0.00 H ATOM 908 HB2 ASP A 57 7.036 17.536 36.164 1.00 0.00 H ATOM 909 HB3 ASP A 57 8.679 18.217 36.218 1.00 0.00 H ATOM 910 H ASP A 57 5.132 18.838 36.572 1.00 0.00 H ATOM 911 N ARG A 58 8.373 20.976 34.682 1.00 68.90 N ATOM 912 CA ARG A 58 8.840 21.402 33.371 1.00 65.98 C ATOM 913 C ARG A 58 7.674 21.702 32.429 1.00 64.00 C ATOM 914 O ARG A 58 7.446 20.988 31.454 1.00 65.57 O ATOM 915 CB ARG A 58 9.750 20.324 32.769 1.00 60.98 C ATOM 916 CG ARG A 58 10.855 19.855 33.717 1.00 61.66 C ATOM 917 CD ARG A 58 11.861 18.948 33.028 1.00 59.39 C ATOM 918 NE ARG A 58 12.555 19.656 31.959 1.00 59.04 N ATOM 919 CZ ARG A 58 13.548 19.147 31.239 1.00 58.66 C ATOM 920 NH1 ARG A 58 14.114 19.874 30.285 1.00 59.17 N ATOM 921 NH2 ARG A 58 13.978 17.917 31.471 1.00 59.50 N ATOM 922 HA ARG A 58 9.406 22.325 33.496 1.00 0.00 H ATOM 923 HB2 ARG A 58 9.136 19.464 32.503 1.00 0.00 H ATOM 924 HB3 ARG A 58 10.216 20.728 31.870 1.00 0.00 H ATOM 925 HG2 ARG A 58 11.379 20.729 34.105 1.00 0.00 H ATOM 926 HG3 ARG A 58 10.400 19.310 34.544 1.00 0.00 H ATOM 927 HD2 ARG A 58 11.338 18.090 32.607 1.00 0.00 H ATOM 928 HD3 ARG A 58 12.591 18.603 33.760 1.00 0.00 H ATOM 929 HE ARG A 58 12.251 20.627 31.745 1.00 0.00 H ATOM 930 HH12 ARG A 58 14.892 19.476 29.721 1.00 0.00 H ATOM 931 HH11 ARG A 58 13.780 20.842 30.101 1.00 0.00 H ATOM 932 HH22 ARG A 58 14.756 17.523 30.905 1.00 0.00 H ATOM 933 HH21 ARG A 58 13.538 17.345 32.220 1.00 0.00 H ATOM 934 H ARG A 58 8.755 21.444 35.529 1.00 0.00 H ATOM 935 N CYS A 59 6.938 22.765 32.737 1.00 72.64 N ATOM 936 CA CYS A 59 5.801 23.188 31.927 1.00 70.15 C ATOM 937 C CYS A 59 6.034 24.616 31.441 1.00 67.84 C ATOM 938 O CYS A 59 5.522 25.030 30.398 1.00 69.27 O ATOM 939 CB CYS A 59 4.511 23.111 32.749 1.00 46.35 C ATOM 940 SG CYS A 59 4.679 23.711 34.462 1.00 44.90 S ATOM 941 HA CYS A 59 5.701 22.526 31.067 1.00 0.00 H ATOM 942 HB2 CYS A 59 4.187 22.071 32.781 1.00 0.00 H ATOM 943 HB3 CYS A 59 3.751 23.711 32.249 1.00 0.00 H ATOM 944 H CYS A 59 7.181 23.315 33.586 1.00 0.00 H ATOM 945 N ASN A 60 6.831 25.352 32.205 1.00 39.98 N ATOM 946 CA ASN A 60 7.158 26.736 31.896 1.00 38.54 C ATOM 947 C ASN A 60 8.176 26.821 30.767 1.00 38.76 C ATOM 948 O ASN A 60 8.580 25.754 30.275 1.00 53.74 O ATOM 949 CB ASN A 60 7.729 27.415 33.136 1.00 43.13 C ATOM 950 CG ASN A 60 9.106 26.893 33.500 1.00 42.04 C ATOM 951 OD1 ASN A 60 9.285 25.694 33.746 1.00 42.27 O ATOM 952 ND2 ASN A 60 10.093 27.789 33.527 1.00 42.66 N ATOM 953 HA ASN A 60 6.244 27.238 31.579 1.00 0.00 H ATOM 954 OXT ASN A 60 8.597 27.945 30.441 1.00 47.13 O ATOM 955 HB2 ASN A 60 7.799 28.486 32.948 1.00 0.00 H ATOM 956 HB3 ASN A 60 7.055 27.238 33.974 1.00 0.00 H ATOM 957 HD22 ASN A 60 9.895 28.787 33.313 1.00 0.00 H ATOM 958 HD21 ASN A 60 11.061 27.490 33.762 1.00 0.00 H ATOM 959 H ASN A 60 7.239 24.922 33.060 1.00 0.00 H TER 960 ASN A 60 HETATM 961 O HOH 1 23.290 29.158 43.090 1.00 4.40 O HETATM 962 O HOH 2 27.373 40.314 56.674 1.00 4.14 O HETATM 963 O HOH 3 19.079 45.811 48.113 1.00 3.96 O HETATM 964 O HOH 4 -0.470 33.245 33.428 1.00 3.90 O HETATM 965 O HOH 5 26.541 45.261 54.163 1.00 3.42 O HETATM 966 O HOH 6 23.818 52.739 50.510 1.00 3.33 O HETATM 967 O HOH 7 26.747 34.219 51.761 1.00 3.24 O HETATM 968 O HOH 8 3.298 30.284 24.709 1.00 3.19 O HETATM 969 C1 IDS A 9 17.786 33.335 35.701 1.00 0.21 C HETATM 970 C2 IDS A 9 18.511 32.342 34.799 1.00 0.17 C HETATM 971 C3 IDS A 9 18.825 31.013 35.486 1.00 0.11 C HETATM 972 C4 IDS A 9 17.726 30.567 36.390 1.00 -0.03 C HETATM 973 C5 IDS A 9 16.654 31.367 36.649 1.00 0.11 C HETATM 974 C6 IDS A 9 15.357 30.777 37.327 1.00 0.08 C HETATM 975 O61 IDS A 9 15.329 29.595 37.672 1.00 -0.56 O HETATM 976 O62 IDS A 9 14.345 31.504 37.482 1.00 -0.56 O HETATM 977 O5 IDS A 9 16.598 32.689 36.228 1.00 -0.29 O HETATM 978 H4 IDS A 9 17.781 29.582 36.852 1.00 0.05 H HETATM 979 O3 IDS A 9 20.017 31.213 36.160 1.00 -0.38 O HETATM 980 H5 IDS A 9 19.895 31.880 36.825 1.00 0.21 H HETATM 981 H3 IDS A 9 18.969 30.236 34.721 1.00 0.07 H HETATM 982 O2 IDS A 9 17.698 32.004 33.662 1.00 -0.25 O HETATM 983 S IDS A 9 16.304 32.984 33.136 1.00 -0.07 S HETATM 984 O1S IDS A 9 15.297 32.918 34.162 1.00 -0.46 O HETATM 985 O2S IDS A 9 15.716 32.410 31.974 1.00 -0.46 O HETATM 986 O3S IDS A 9 16.785 34.338 32.905 1.00 -0.46 O HETATM 987 H2 IDS A 9 19.450 32.806 34.461 1.00 0.07 H HETATM 988 O4 IDS A 9 18.668 33.670 36.792 1.00 -0.34 O HETATM 989 C4 IDS A 9 18.144 34.651 37.684 1.00 0.12 C HETATM 990 C3 IDS A 9 17.926 34.058 39.085 1.00 0.11 C HETATM 991 C2 IDS A 9 17.348 35.167 39.969 1.00 0.11 C HETATM 992 C1 IDS A 9 18.295 36.351 40.106 1.00 0.18 C HETATM 993 O1 IDS A 9 19.376 35.951 40.958 1.00 -0.34 O HETATM 994 C4 IDS A 9 19.500 36.830 42.069 1.00 0.13 C HETATM 995 C3 IDS A 9 18.509 36.498 43.267 1.00 0.12 C HETATM 996 C2 IDS A 9 18.929 35.182 43.935 1.00 0.16 C HETATM 997 C1 IDS A 9 20.392 35.288 44.446 1.00 0.19 C HETATM 998 O5 IDS A 9 21.249 35.500 43.295 1.00 -0.33 O HETATM 999 C5 IDS A 9 20.966 36.772 42.577 1.00 0.14 C HETATM 1000 C6 IDS A 9 22.068 37.034 41.554 1.00 0.07 C HETATM 1001 O61 IDS A 9 22.007 38.033 40.839 1.00 -0.57 O HETATM 1002 O62 IDS A 9 23.009 36.239 41.519 1.00 -0.57 O HETATM 1003 H19 IDS A 9 21.049 37.581 43.318 1.00 0.08 H HETATM 1004 O4 IDS A 9 20.396 36.404 45.389 1.00 -0.34 O HETATM 1005 C4 IDS A 9 21.588 36.829 46.067 1.00 0.12 C HETATM 1006 C3 IDS A 9 22.006 38.237 45.569 1.00 0.11 C HETATM 1007 C2 IDS A 9 23.241 38.658 46.304 1.00 0.11 C HETATM 1008 C1 IDS A 9 22.930 38.717 47.777 1.00 0.18 C HETATM 1009 O1 IDS A 9 21.905 39.697 47.946 1.00 -0.34 O HETATM 1010 C4 IDS A 9 22.160 40.946 48.594 1.00 0.13 C HETATM 1011 C3 IDS A 9 22.431 42.359 48.029 1.00 0.12 C HETATM 1012 C2 IDS A 9 22.246 43.384 49.102 1.00 0.16 C HETATM 1013 C1 IDS A 9 20.763 43.363 49.580 1.00 0.19 C HETATM 1014 O5 IDS A 9 20.180 42.038 49.685 1.00 -0.33 O HETATM 1015 C5 IDS A 9 21.118 40.921 49.767 1.00 0.14 C HETATM 1016 C6 IDS A 9 20.293 39.610 49.860 1.00 0.07 C HETATM 1017 O61 IDS A 9 20.949 38.539 49.864 1.00 -0.57 O HETATM 1018 O62 IDS A 9 19.030 39.676 49.949 1.00 -0.57 O HETATM 1019 H34 IDS A 9 21.688 41.022 50.702 1.00 0.08 H HETATM 1020 O4 IDS A 9 21.285 43.331 50.900 1.00 -0.34 O HETATM 1021 C4 IDS A 9 21.080 43.285 52.390 1.00 0.12 C HETATM 1022 C3 IDS A 9 20.654 41.888 52.872 1.00 0.11 C HETATM 1023 C2 IDS A 9 20.485 41.919 54.393 1.00 0.11 C HETATM 1024 C1 IDS A 9 21.807 42.346 55.063 1.00 0.18 C HETATM 1025 O1 IDS A 9 22.809 41.372 54.711 1.00 -0.37 O HETATM 1026 H44 IDS A 9 22.555 40.521 55.049 1.00 0.21 H HETATM 1027 O5 IDS A 9 22.150 43.682 54.565 1.00 -0.34 O HETATM 1028 C5 IDS A 9 22.352 43.756 53.112 1.00 0.12 C HETATM 1029 C6 IDS A 9 22.714 45.188 52.676 1.00 0.10 C HETATM 1030 O6 IDS A 9 21.649 46.109 53.009 1.00 -0.26 O HETATM 1031 S2 IDS A 9 20.828 47.012 51.713 1.00 -0.07 S HETATM 1032 O4S IDS A 9 20.133 46.101 50.814 1.00 -0.46 O HETATM 1033 O5S IDS A 9 21.841 47.783 50.998 1.00 -0.46 O HETATM 1034 O6S IDS A 9 19.864 47.912 52.314 1.00 -0.46 O HETATM 1035 H41 IDS A 9 22.878 45.204 51.588 1.00 0.06 H HETATM 1036 H42 IDS A 9 23.635 45.500 53.190 1.00 0.06 H HETATM 1037 H40 IDS A 9 23.182 43.088 52.839 1.00 0.06 H HETATM 1038 H36 IDS A 9 21.691 42.378 56.156 1.00 0.09 H HETATM 1039 N IDS A 9 20.072 40.579 54.833 1.00 -0.27 N HETATM 1040 S1 IDS A 9 20.503 39.918 56.432 1.00 -0.12 S HETATM 1041 O1S IDS A 9 19.878 38.609 56.552 1.00 -0.47 O HETATM 1042 O2S IDS A 9 19.991 40.844 57.423 1.00 -0.47 O HETATM 1043 O3S IDS A 9 21.938 39.731 56.583 1.00 -0.47 O HETATM 1044 H43 IDS A 9 19.528 40.016 54.211 1.00 0.16 H HETATM 1045 H37 IDS A 9 19.702 42.644 54.660 1.00 0.06 H HETATM 1046 O3 IDS A 9 19.387 41.559 52.304 1.00 -0.39 O HETATM 1047 H45 IDS A 9 19.456 41.562 51.356 1.00 0.21 H HETATM 1048 H38 IDS A 9 21.409 41.142 52.584 1.00 0.06 H HETATM 1049 H39 IDS A 9 20.269 43.985 52.640 1.00 0.07 H HETATM 1050 H30 IDS A 9 20.099 44.162 49.219 1.00 0.09 H HETATM 1051 O2 IDS A 9 22.560 44.638 48.516 1.00 -0.25 O HETATM 1052 S IDS A 9 24.265 45.142 48.662 1.00 -0.07 S HETATM 1053 O1S IDS A 9 24.911 45.109 47.351 1.00 -0.46 O HETATM 1054 O2S IDS A 9 24.898 44.187 49.550 1.00 -0.46 O HETATM 1055 O3S IDS A 9 24.357 46.478 49.244 1.00 -0.46 O HETATM 1056 H31 IDS A 9 22.914 43.181 49.952 1.00 0.07 H HETATM 1057 O3 IDS A 9 23.752 42.409 47.591 1.00 -0.39 O HETATM 1058 H35 IDS A 9 23.936 43.272 47.240 1.00 0.21 H HETATM 1059 H32 IDS A 9 21.746 42.566 47.193 1.00 0.07 H HETATM 1060 H33 IDS A 9 23.133 40.752 49.069 1.00 0.07 H HETATM 1061 O5 IDS A 9 22.480 37.418 48.217 1.00 -0.34 O HETATM 1062 C5 IDS A 9 21.265 36.941 47.568 1.00 0.12 C HETATM 1063 C6 IDS A 9 20.851 35.591 48.114 1.00 0.10 C HETATM 1064 O6 IDS A 9 21.774 35.125 49.088 1.00 -0.26 O HETATM 1065 S2 IDS A 9 23.316 34.444 48.506 1.00 -0.07 S HETATM 1066 O4S IDS A 9 23.009 33.320 47.660 1.00 -0.46 O HETATM 1067 O5S IDS A 9 24.085 34.017 49.644 1.00 -0.46 O HETATM 1068 O6S IDS A 9 24.078 35.425 47.761 1.00 -0.46 O HETATM 1069 H26 IDS A 9 20.807 34.868 47.286 1.00 0.06 H HETATM 1070 H27 IDS A 9 19.857 35.681 48.576 1.00 0.06 H HETATM 1071 H25 IDS A 9 20.448 37.661 47.726 1.00 0.06 H HETATM 1072 H21 IDS A 9 23.826 39.008 48.346 1.00 0.09 H HETATM 1073 N IDS A 9 23.634 39.975 45.867 1.00 -0.27 N HETATM 1074 S1 IDS A 9 24.770 40.165 44.521 1.00 -0.12 S HETATM 1075 O1S IDS A 9 26.141 39.970 44.965 1.00 -0.47 O HETATM 1076 O2S IDS A 9 24.564 41.510 44.059 1.00 -0.47 O HETATM 1077 O3S IDS A 9 24.474 39.236 43.445 1.00 -0.47 O HETATM 1078 H28 IDS A 9 23.264 40.783 46.325 1.00 0.16 H HETATM 1079 H22 IDS A 9 24.053 37.941 46.116 1.00 0.06 H HETATM 1080 O3 IDS A 9 22.342 38.214 44.229 1.00 -0.39 O HETATM 1081 H29 IDS A 9 22.593 39.087 43.952 1.00 0.21 H HETATM 1082 H23 IDS A 9 21.187 38.951 45.743 1.00 0.06 H HETATM 1083 H24 IDS A 9 22.401 36.107 45.897 1.00 0.07 H HETATM 1084 H15 IDS A 9 20.696 34.365 44.961 1.00 0.09 H HETATM 1085 O2 IDS A 9 18.742 34.134 43.021 1.00 -0.25 O HETATM 1086 S IDS A 9 19.218 32.512 43.542 1.00 -0.07 S HETATM 1087 O1S IDS A 9 18.878 31.632 42.439 1.00 -0.46 O HETATM 1088 O2S IDS A 9 18.447 32.223 44.744 1.00 -0.46 O HETATM 1089 O3S IDS A 9 20.602 32.377 43.893 1.00 -0.46 O HETATM 1090 H16 IDS A 9 18.279 35.001 44.803 1.00 0.07 H HETATM 1091 O3 IDS A 9 18.622 37.472 44.281 1.00 -0.39 O HETATM 1092 H20 IDS A 9 19.513 37.483 44.610 1.00 0.21 H HETATM 1093 H17 IDS A 9 17.476 36.439 42.894 1.00 0.07 H HETATM 1094 H18 IDS A 9 19.281 37.851 41.723 1.00 0.07 H HETATM 1095 O5 IDS A 9 18.713 36.775 38.769 1.00 -0.34 O HETATM 1096 C5 IDS A 9 19.212 35.742 37.872 1.00 0.12 C HETATM 1097 C6 IDS A 9 19.567 36.392 36.556 1.00 0.10 C HETATM 1098 O6 IDS A 9 20.544 35.561 35.955 1.00 -0.26 O HETATM 1099 S2 IDS A 9 21.993 36.396 35.449 1.00 -0.07 S HETATM 1100 O4S IDS A 9 21.706 37.249 34.344 1.00 -0.46 O HETATM 1101 O5S IDS A 9 22.918 35.367 35.059 1.00 -0.46 O HETATM 1102 O6S IDS A 9 22.558 37.112 36.590 1.00 -0.46 O HETATM 1103 H11 IDS A 9 19.976 37.399 36.726 1.00 0.06 H HETATM 1104 H12 IDS A 9 18.677 36.461 35.913 1.00 0.06 H HETATM 1105 H10 IDS A 9 20.114 35.285 38.305 1.00 0.06 H HETATM 1106 H6 IDS A 9 17.768 37.190 40.584 1.00 0.09 H HETATM 1107 N IDS A 9 17.161 34.583 41.259 1.00 -0.27 N HETATM 1108 S1 IDS A 9 15.668 34.987 42.068 1.00 -0.12 S HETATM 1109 O1S IDS A 9 15.656 34.294 43.339 1.00 -0.47 O HETATM 1110 O2S IDS A 9 14.613 34.553 41.198 1.00 -0.47 O HETATM 1111 O3S IDS A 9 15.548 36.417 42.233 1.00 -0.47 O HETATM 1112 H13 IDS A 9 17.843 33.980 41.673 1.00 0.16 H HETATM 1113 H7 IDS A 9 16.389 35.513 39.556 1.00 0.06 H HETATM 1114 O3 IDS A 9 16.984 33.020 39.045 1.00 -0.39 O HETATM 1115 H14 IDS A 9 17.295 32.334 38.466 1.00 0.21 H HETATM 1116 H8 IDS A 9 18.879 33.690 39.493 1.00 0.06 H HETATM 1117 H9 IDS A 9 17.208 35.068 37.285 1.00 0.07 H HETATM 1118 H1 IDS A 9 17.511 34.239 35.138 1.00 0.10 H CONECT 1 2 19 20 21 CONECT 19 1 CONECT 20 1 CONECT 21 1 CONECT 49 48 336 CONECT 240 239 618 CONECT 336 49 335 CONECT 618 240 617 CONECT 675 674 856 CONECT 856 675 855 CONECT 866 865 940 CONECT 940 866 939 CONECT 969 970 977 988 1118 CONECT 970 969 971 982 987 CONECT 971 970 972 979 981 CONECT 972 971 973 978 CONECT 973 972 974 977 CONECT 974 973 975 976 CONECT 975 974 CONECT 976 974 CONECT 977 969 973 CONECT 978 972 CONECT 979 971 980 CONECT 980 979 CONECT 981 971 CONECT 982 970 983 CONECT 983 982 984 985 986 CONECT 984 983 CONECT 985 983 CONECT 986 983 CONECT 987 970 CONECT 988 969 989 CONECT 989 988 990 1096 1117 CONECT 990 989 991 1114 1116 CONECT 991 990 992 1107 1113 CONECT 992 991 993 1095 1106 CONECT 993 992 994 CONECT 994 993 995 999 1094 CONECT 995 994 996 1091 1093 CONECT 996 995 997 1085 1090 CONECT 997 996 998 1004 1084 CONECT 998 997 999 CONECT 999 994 998 1000 1003 CONECT 1000 999 1001 1002 CONECT 1001 1000 CONECT 1002 1000 CONECT 1003 999 CONECT 1004 997 1005 CONECT 1005 1004 1006 1062 1083 CONECT 1006 1005 1007 1080 1082 CONECT 1007 1006 1008 1073 1079 CONECT 1008 1007 1009 1061 1072 CONECT 1009 1008 1010 CONECT 1010 1009 1011 1015 1060 CONECT 1011 1010 1012 1057 1059 CONECT 1012 1011 1013 1051 1056 CONECT 1013 1012 1014 1020 1050 CONECT 1014 1013 1015 CONECT 1015 1010 1014 1016 1019 CONECT 1016 1015 1017 1018 CONECT 1017 1016 CONECT 1018 1016 CONECT 1019 1015 CONECT 1020 1013 1021 CONECT 1021 1020 1022 1028 1049 CONECT 1022 1021 1023 1046 1048 CONECT 1023 1022 1024 1039 1045 CONECT 1024 1023 1025 1027 1038 CONECT 1025 1024 1026 CONECT 1026 1025 CONECT 1027 1024 1028 CONECT 1028 1021 1027 1029 1037 CONECT 1029 1028 1030 1035 1036 CONECT 1030 1029 1031 CONECT 1031 1030 1032 1033 1034 CONECT 1032 1031 CONECT 1033 1031 CONECT 1034 1031 CONECT 1035 1029 CONECT 1036 1029 CONECT 1037 1028 CONECT 1038 1024 CONECT 1039 1023 1040 1044 CONECT 1040 1039 1041 1042 1043 CONECT 1041 1040 CONECT 1042 1040 CONECT 1043 1040 CONECT 1044 1039 CONECT 1045 1023 CONECT 1046 1022 1047 CONECT 1047 1046 CONECT 1048 1022 CONECT 1049 1021 CONECT 1050 1013 CONECT 1051 1012 1052 CONECT 1052 1051 1053 1054 1055 CONECT 1053 1052 CONECT 1054 1052 CONECT 1055 1052 CONECT 1056 1012 CONECT 1057 1011 1058 CONECT 1058 1057 CONECT 1059 1011 CONECT 1060 1010 CONECT 1061 1008 1062 CONECT 1062 1005 1061 1063 1071 CONECT 1063 1062 1064 1069 1070 CONECT 1064 1063 1065 CONECT 1065 1064 1066 1067 1068 CONECT 1066 1065 CONECT 1067 1065 CONECT 1068 1065 CONECT 1069 1063 CONECT 1070 1063 CONECT 1071 1062 CONECT 1072 1008 CONECT 1073 1007 1074 1078 CONECT 1074 1073 1075 1076 1077 CONECT 1075 1074 CONECT 1076 1074 CONECT 1077 1074 CONECT 1078 1073 CONECT 1079 1007 CONECT 1080 1006 1081 CONECT 1081 1080 CONECT 1082 1006 CONECT 1083 1005 CONECT 1084 997 CONECT 1085 996 1086 CONECT 1086 1085 1087 1088 1089 CONECT 1087 1086 CONECT 1088 1086 CONECT 1089 1086 CONECT 1090 996 CONECT 1091 995 1092 CONECT 1092 1091 CONECT 1093 995 CONECT 1094 994 CONECT 1095 992 1096 CONECT 1096 989 1095 1097 1105 CONECT 1097 1096 1098 1103 1104 CONECT 1098 1097 1099 CONECT 1099 1098 1100 1101 1102 CONECT 1100 1099 CONECT 1101 1099 CONECT 1102 1099 CONECT 1103 1097 CONECT 1104 1097 CONECT 1105 1096 CONECT 1106 992 CONECT 1107 991 1108 1112 CONECT 1108 1107 1109 1110 1111 CONECT 1109 1108 CONECT 1110 1108 CONECT 1111 1108 CONECT 1112 1107 CONECT 1113 991 CONECT 1114 990 1115 CONECT 1115 1114 CONECT 1116 990 CONECT 1117 989 CONECT 1118 969 MASTER 0 0 0 0 0 0 0 0 1117 1 162 5 END
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Entry Information
PDB ID
1xt3
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
cytotoxin 3
Ligand Name
6-mer
EC.Number
E.C.-.-.-.-
Resolution
2.4(Å)
Affinity (Kd/Ki/IC50)
Kd=2.01uM
Release Year
2004
Protein/NA Sequence
Check fasta file
Primary Reference
J.Biol.Chem. v280 pp. 9567-77, 2005
Ligand Properties
Formula
C
3
6
H
7
5
N
3
O
5
7
S
9
Molecular Weight
1750.550
Exact Mass
1749.050
No. of atoms
180
No. of bonds
185
Polar Surface Area
1220.42
LOGP Value
-12.86 (
Computed with XLOGP3
)
-2.31 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 10
No. of Hydrogen Bond Acceptors: 40
No. of Rotatable Bonds: 29
No. of Nitrogen and Oxygen Atoms: 60
No. of Rings: 6
Canonical SMILES
OS(OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(O)(O)O)O)O[C@H]1O[C@H](COS(O)(O)O)[C@H]([C@@H]([C@H]1NS(O)(O)O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(O)(O)O)O)O[C@H]1O[C@H](COS(O)(O)O)[C@H]([C@@H]([C@H]1NS(O)(O)O)O)O[C@@H]1OC(=C[C@@H]([C@H]1OS(O)(O)O)O)C(=O)O)O)NS(O)(O)O)(O)O
InChI String
InChI=1S/C36H75N3O57S9/c40-5-1-6(28(46)47)84-34(18(5)94-103(71,72)73)87-20-8(3-81-101(65,66)67)85-32(11(14(20)42)38-98(56,57)58)90-23-17(45)25(96-105(77,78)79)36(93-27(23)30(50)51)89-21-9(4-82-102(68,69)70)86-33(12(15(21)43)39-99(59,60)61)91-22-16(44)24(95-104(74,75)76)35(92-26(22)29(48)49)88-19-7(2-80-100(62,63)64)83-31(52)10(13(19)41)37-97(53,54)55/h1,5,7-27,31-45,52-79H,2-4H2,(H,46,47)(H,48,49)(H,50,51)/t5-,7+,8+,9+,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+,31-,32+,33+,34-,35+,36+/m0/s1
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UniProtKB AC
UniProt accession number (AC):
P60301
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
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