Browse entries in the PDBbind-CN Database
HEADER 2N8T_COMPLEX COMPND 2N8T_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 39 GLY SER SER SER GLY LEU PRO PRO GLY TRP GLU GLU LYS SEQRES 2 A 39 GLN ASP ASP ARG GLY ARG SER TYR TYR VAL ASP HIS ASN SEQRES 3 A 39 SER LYS THR THR THR TRP SER LYS PRO THR MET GLN ASP HET ALA A 40 218 ATOM 1 N GLY A 1 -6.788 17.544 -0.089 1.00 8.61 N ATOM 2 CA GLY A 1 -7.123 17.879 -1.488 1.00 7.96 C ATOM 3 C GLY A 1 -6.002 18.636 -2.168 1.00 7.00 C ATOM 4 O GLY A 1 -5.590 19.694 -1.696 1.00 6.91 O ATOM 5 HN3 GLY A 1 -6.614 18.420 0.444 1.00 0.00 H ATOM 6 HN2 GLY A 1 -5.934 16.951 -0.071 1.00 0.00 H ATOM 7 HN1 GLY A 1 -7.581 17.026 0.342 1.00 0.00 H ATOM 8 N SER A 2 -5.497 18.069 -3.249 1.00 6.57 N ATOM 9 CA SER A 2 -4.472 18.695 -4.074 1.00 5.93 C ATOM 10 C SER A 2 -4.258 17.809 -5.291 1.00 5.15 C ATOM 11 O SER A 2 -3.358 16.970 -5.305 1.00 5.08 O ATOM 12 CB SER A 2 -3.154 18.882 -3.298 1.00 6.09 C ATOM 13 OG SER A 2 -2.198 19.610 -4.054 1.00 6.43 O ATOM 14 HG SER A 2 -2.000 19.121 -4.892 1.00 0.00 H ATOM 15 H SER A 2 -5.848 17.130 -3.525 1.00 0.00 H ATOM 16 N SER A 3 -5.132 17.967 -6.286 1.00 5.00 N ATOM 17 CA SER A 3 -5.182 17.059 -7.429 1.00 4.69 C ATOM 18 C SER A 3 -5.568 15.657 -6.946 1.00 4.03 C ATOM 19 O SER A 3 -6.071 15.503 -5.828 1.00 4.13 O ATOM 20 CB SER A 3 -3.842 17.049 -8.170 1.00 5.05 C ATOM 21 OG SER A 3 -3.527 18.344 -8.651 1.00 5.62 O ATOM 22 HG SER A 3 -2.659 18.316 -9.126 1.00 0.00 H ATOM 23 H SER A 3 -5.800 18.763 -6.247 1.00 0.00 H ATOM 24 N SER A 4 -5.371 14.646 -7.773 1.00 3.76 N ATOM 25 CA SER A 4 -5.721 13.288 -7.390 1.00 3.47 C ATOM 26 C SER A 4 -4.726 12.288 -7.964 1.00 2.40 C ATOM 27 O SER A 4 -4.147 12.514 -9.026 1.00 2.66 O ATOM 28 CB SER A 4 -7.143 12.963 -7.852 1.00 4.48 C ATOM 29 OG SER A 4 -8.083 13.825 -7.229 1.00 5.22 O ATOM 30 HG SER A 4 -7.876 14.764 -7.466 1.00 0.00 H ATOM 31 H SER A 4 -4.960 14.824 -8.711 1.00 0.00 H ATOM 32 N GLY A 5 -4.525 11.196 -7.240 1.00 1.67 N ATOM 33 CA GLY A 5 -3.594 10.170 -7.661 1.00 1.04 C ATOM 34 C GLY A 5 -3.552 9.035 -6.670 1.00 0.89 C ATOM 35 O GLY A 5 -3.795 7.879 -7.014 1.00 1.09 O ATOM 36 H GLY A 5 -5.048 11.073 -6.349 1.00 0.00 H ATOM 37 N LEU A 6 -3.246 9.377 -5.426 1.00 0.74 N ATOM 38 CA LEU A 6 -3.276 8.412 -4.341 1.00 0.69 C ATOM 39 C LEU A 6 -4.505 8.631 -3.468 1.00 0.65 C ATOM 40 O LEU A 6 -4.892 9.772 -3.207 1.00 0.72 O ATOM 41 CB LEU A 6 -2.012 8.515 -3.482 1.00 0.78 C ATOM 42 CG LEU A 6 -0.696 8.220 -4.204 1.00 0.76 C ATOM 43 CD1 LEU A 6 0.468 8.303 -3.231 1.00 1.41 C ATOM 44 CD2 LEU A 6 -0.741 6.850 -4.862 1.00 1.40 C ATOM 45 H LEU A 6 -2.978 10.361 -5.222 1.00 0.00 H ATOM 46 N PRO A 7 -5.151 7.544 -3.025 1.00 0.62 N ATOM 47 CA PRO A 7 -6.268 7.630 -2.085 1.00 0.67 C ATOM 48 C PRO A 7 -5.819 8.181 -0.728 1.00 0.61 C ATOM 49 O PRO A 7 -4.631 8.121 -0.390 1.00 0.53 O ATOM 50 CB PRO A 7 -6.748 6.179 -1.952 1.00 0.69 C ATOM 51 CG PRO A 7 -6.168 5.464 -3.125 1.00 0.70 C ATOM 52 CD PRO A 7 -4.868 6.154 -3.412 1.00 0.60 C ATOM 53 N PRO A 8 -6.759 8.733 0.062 1.00 0.71 N ATOM 54 CA PRO A 8 -6.447 9.331 1.366 1.00 0.70 C ATOM 55 C PRO A 8 -5.744 8.355 2.312 1.00 0.60 C ATOM 56 O PRO A 8 -6.358 7.422 2.834 1.00 0.69 O ATOM 57 CB PRO A 8 -7.817 9.719 1.929 1.00 0.87 C ATOM 58 CG PRO A 8 -8.702 9.832 0.740 1.00 1.09 C ATOM 59 CD PRO A 8 -8.197 8.822 -0.251 1.00 0.89 C ATOM 60 N GLY A 9 -4.444 8.565 2.500 1.00 0.49 N ATOM 61 CA GLY A 9 -3.690 7.760 3.439 1.00 0.50 C ATOM 62 C GLY A 9 -2.909 6.640 2.775 1.00 0.37 C ATOM 63 O GLY A 9 -2.628 5.625 3.407 1.00 0.37 O ATOM 64 H GLY A 9 -3.963 9.317 1.966 1.00 0.00 H ATOM 65 N TRP A 10 -2.554 6.816 1.509 1.00 0.39 N ATOM 66 CA TRP A 10 -1.763 5.819 0.788 1.00 0.32 C ATOM 67 C TRP A 10 -0.334 6.291 0.576 1.00 0.31 C ATOM 68 O TRP A 10 -0.094 7.408 0.117 1.00 0.47 O ATOM 69 CB TRP A 10 -2.403 5.495 -0.564 1.00 0.35 C ATOM 70 CG TRP A 10 -3.549 4.531 -0.470 1.00 0.38 C ATOM 71 CD1 TRP A 10 -4.614 4.599 0.379 1.00 0.43 C ATOM 72 CD2 TRP A 10 -3.749 3.359 -1.271 1.00 0.41 C ATOM 73 NE1 TRP A 10 -5.453 3.533 0.168 1.00 0.48 N ATOM 74 CE2 TRP A 10 -4.944 2.759 -0.841 1.00 0.46 C ATOM 75 CE3 TRP A 10 -3.028 2.761 -2.309 1.00 0.44 C ATOM 76 CZ2 TRP A 10 -5.437 1.588 -1.414 1.00 0.53 C ATOM 77 CZ3 TRP A 10 -3.517 1.597 -2.875 1.00 0.51 C ATOM 78 CH2 TRP A 10 -4.713 1.022 -2.428 1.00 0.54 C ATOM 79 HE1 TRP A 10 -6.333 3.344 0.690 1.00 0.00 H ATOM 80 H TRP A 10 -2.845 7.685 1.017 1.00 0.00 H ATOM 81 N GLU A 11 0.616 5.440 0.929 1.00 0.36 N ATOM 82 CA GLU A 11 2.014 5.711 0.643 1.00 0.45 C ATOM 83 C GLU A 11 2.503 4.826 -0.490 1.00 0.41 C ATOM 84 O GLU A 11 2.293 3.610 -0.477 1.00 0.44 O ATOM 85 CB GLU A 11 2.894 5.482 1.867 1.00 0.64 C ATOM 86 CG GLU A 11 2.915 6.633 2.859 1.00 1.02 C ATOM 87 CD GLU A 11 3.839 6.358 4.032 1.00 1.43 C ATOM 88 OE1 GLU A 11 5.018 6.010 3.804 1.00 2.03 O ATOM 89 OE2 GLU A 11 3.378 6.451 5.185 1.00 1.89 O ATOM 90 H GLU A 11 0.357 4.561 1.420 1.00 0.00 H ATOM 91 N GLU A 12 3.142 5.443 -1.470 1.00 0.51 N ATOM 92 CA GLU A 12 3.736 4.726 -2.583 1.00 0.58 C ATOM 93 C GLU A 12 5.246 4.611 -2.369 1.00 0.61 C ATOM 94 O GLU A 12 5.955 5.618 -2.365 1.00 0.86 O ATOM 95 CB GLU A 12 3.428 5.464 -3.893 1.00 0.88 C ATOM 96 CG GLU A 12 4.077 4.844 -5.117 1.00 1.63 C ATOM 97 CD GLU A 12 3.845 5.657 -6.372 1.00 1.89 C ATOM 98 OE1 GLU A 12 4.449 6.741 -6.498 1.00 1.68 O ATOM 99 OE2 GLU A 12 3.071 5.206 -7.246 1.00 2.58 O ATOM 100 H GLU A 12 3.222 6.480 -1.442 1.00 0.00 H ATOM 101 N LYS A 13 5.732 3.393 -2.163 1.00 0.49 N ATOM 102 CA LYS A 13 7.155 3.176 -1.918 1.00 0.65 C ATOM 103 C LYS A 13 7.536 1.730 -2.203 1.00 0.45 C ATOM 104 O LYS A 13 6.675 0.865 -2.282 1.00 0.48 O ATOM 105 CB LYS A 13 7.524 3.561 -0.478 1.00 0.93 C ATOM 106 CG LYS A 13 6.637 2.923 0.582 1.00 0.89 C ATOM 107 CD LYS A 13 6.922 3.505 1.956 1.00 0.92 C ATOM 108 CE LYS A 13 5.968 2.951 3.003 1.00 1.52 C ATOM 109 NZ LYS A 13 6.105 3.654 4.308 1.00 1.84 N ATOM 110 HZ1 LYS A 13 7.077 3.541 4.661 1.00 0.00 H ATOM 111 HZ2 LYS A 13 5.896 4.665 4.179 1.00 0.00 H ATOM 112 HZ3 LYS A 13 5.437 3.245 4.992 1.00 0.00 H ATOM 113 H LYS A 13 5.087 2.578 -2.176 1.00 0.00 H ATOM 114 N GLN A 14 8.829 1.483 -2.376 1.00 0.68 N ATOM 115 CA GLN A 14 9.318 0.148 -2.717 1.00 0.58 C ATOM 116 C GLN A 14 9.547 -0.709 -1.475 1.00 0.59 C ATOM 117 O GLN A 14 9.858 -0.193 -0.396 1.00 0.72 O ATOM 118 CB GLN A 14 10.593 0.244 -3.569 1.00 0.64 C ATOM 119 CG GLN A 14 11.744 1.013 -2.926 1.00 0.82 C ATOM 120 CD GLN A 14 12.769 0.113 -2.256 1.00 1.24 C ATOM 121 OE1 GLN A 14 13.731 -0.330 -2.887 1.00 2.06 O ATOM 122 NE2 GLN A 14 12.583 -0.151 -0.975 1.00 1.35 N ATOM 123 HE22 GLN A 14 11.758 0.242 -0.478 1.00 0.00 H ATOM 124 HE21 GLN A 14 13.261 -0.752 -0.464 1.00 0.00 H ATOM 125 H GLN A 14 9.512 2.260 -2.266 1.00 0.00 H ATOM 126 N ASP A 15 9.376 -2.017 -1.640 1.00 0.56 N ATOM 127 CA ASP A 15 9.549 -2.976 -0.550 1.00 0.66 C ATOM 128 C ASP A 15 10.988 -3.486 -0.505 1.00 0.63 C ATOM 129 O ASP A 15 11.881 -2.920 -1.131 1.00 0.58 O ATOM 130 CB ASP A 15 8.603 -4.169 -0.732 1.00 0.80 C ATOM 131 CG ASP A 15 9.053 -5.103 -1.834 1.00 1.66 C ATOM 132 OD1 ASP A 15 9.220 -4.647 -2.983 1.00 2.04 O ATOM 133 OD2 ASP A 15 9.263 -6.293 -1.540 1.00 2.19 O ATOM 134 H ASP A 15 9.109 -2.372 -2.580 1.00 0.00 H ATOM 135 N ASP A 16 11.198 -4.566 0.236 1.00 0.77 N ATOM 136 CA ASP A 16 12.504 -5.213 0.318 1.00 0.79 C ATOM 137 C ASP A 16 12.930 -5.736 -1.051 1.00 0.73 C ATOM 138 O ASP A 16 14.105 -5.659 -1.423 1.00 0.76 O ATOM 139 CB ASP A 16 12.447 -6.364 1.330 1.00 0.98 C ATOM 140 CG ASP A 16 13.766 -7.105 1.469 1.00 1.49 C ATOM 141 OD1 ASP A 16 14.121 -7.885 0.561 1.00 2.30 O ATOM 142 OD2 ASP A 16 14.437 -6.935 2.506 1.00 1.63 O ATOM 143 H ASP A 16 10.405 -4.966 0.777 1.00 0.00 H ATOM 144 N ARG A 17 11.969 -6.244 -1.813 1.00 0.78 N ATOM 145 CA ARG A 17 12.249 -6.790 -3.134 1.00 0.81 C ATOM 146 C ARG A 17 12.463 -5.671 -4.148 1.00 0.72 C ATOM 147 O ARG A 17 12.926 -5.910 -5.269 1.00 0.95 O ATOM 148 CB ARG A 17 11.112 -7.701 -3.595 1.00 0.98 C ATOM 149 CG ARG A 17 10.810 -8.851 -2.643 1.00 1.17 C ATOM 150 CD ARG A 17 12.044 -9.692 -2.354 1.00 1.56 C ATOM 151 NE ARG A 17 11.719 -10.891 -1.583 1.00 2.25 N ATOM 152 CZ ARG A 17 12.286 -11.209 -0.417 1.00 3.15 C ATOM 153 NH1 ARG A 17 13.195 -10.409 0.136 1.00 3.66 N ATOM 154 NH2 ARG A 17 11.939 -12.326 0.205 1.00 3.93 N ATOM 155 HE ARG A 17 11.000 -11.537 -1.967 1.00 0.00 H ATOM 156 HH12 ARG A 17 13.630 -10.667 1.045 1.00 0.00 H ATOM 157 HH11 ARG A 17 13.470 -9.526 -0.341 1.00 0.00 H ATOM 158 HH22 ARG A 17 12.381 -12.574 1.113 1.00 0.00 H ATOM 159 HH21 ARG A 17 11.225 -12.955 -0.215 1.00 0.00 H ATOM 160 H ARG A 17 10.992 -6.252 -1.458 1.00 0.00 H ATOM 161 N GLY A 18 12.098 -4.456 -3.761 1.00 0.61 N ATOM 162 CA GLY A 18 12.395 -3.290 -4.570 1.00 0.64 C ATOM 163 C GLY A 18 11.268 -2.902 -5.501 1.00 0.56 C ATOM 164 O GLY A 18 11.476 -2.116 -6.426 1.00 0.71 O ATOM 165 H GLY A 18 11.590 -4.338 -2.861 1.00 0.00 H ATOM 166 N ARG A 19 10.075 -3.430 -5.268 1.00 0.48 N ATOM 167 CA ARG A 19 8.946 -3.115 -6.127 1.00 0.54 C ATOM 168 C ARG A 19 8.075 -2.051 -5.474 1.00 0.42 C ATOM 169 O ARG A 19 7.923 -2.022 -4.254 1.00 0.41 O ATOM 170 CB ARG A 19 8.124 -4.370 -6.446 1.00 0.66 C ATOM 171 CG ARG A 19 7.246 -4.861 -5.303 1.00 1.13 C ATOM 172 CD ARG A 19 6.504 -6.135 -5.678 1.00 1.58 C ATOM 173 NE ARG A 19 5.778 -5.991 -6.944 1.00 2.04 N ATOM 174 CZ ARG A 19 6.081 -6.669 -8.050 1.00 2.91 C ATOM 175 NH1 ARG A 19 7.043 -7.585 -8.025 1.00 3.52 N ATOM 176 NH2 ARG A 19 5.420 -6.437 -9.179 1.00 3.49 N ATOM 177 HE ARG A 19 4.982 -5.322 -6.980 1.00 0.00 H ATOM 178 HH12 ARG A 19 7.280 -8.114 -8.888 1.00 0.00 H ATOM 179 HH11 ARG A 19 7.559 -7.773 -7.142 1.00 0.00 H ATOM 180 HH22 ARG A 19 5.659 -6.968 -10.040 1.00 0.00 H ATOM 181 HH21 ARG A 19 4.663 -5.724 -9.201 1.00 0.00 H ATOM 182 H ARG A 19 9.946 -4.076 -4.463 1.00 0.00 H ATOM 183 N SER A 20 7.525 -1.165 -6.287 1.00 0.41 N ATOM 184 CA SER A 20 6.678 -0.101 -5.782 1.00 0.40 C ATOM 185 C SER A 20 5.346 -0.667 -5.297 1.00 0.44 C ATOM 186 O SER A 20 4.537 -1.139 -6.096 1.00 0.58 O ATOM 187 CB SER A 20 6.444 0.931 -6.878 1.00 0.56 C ATOM 188 OG SER A 20 7.655 1.243 -7.544 1.00 1.26 O ATOM 189 HG SER A 20 7.478 1.914 -8.250 1.00 0.00 H ATOM 190 H SER A 20 7.703 -1.232 -7.309 1.00 0.00 H ATOM 191 N TYR A 21 5.142 -0.652 -3.990 1.00 0.41 N ATOM 192 CA TYR A 21 3.888 -1.092 -3.416 1.00 0.55 C ATOM 193 C TYR A 21 3.155 0.094 -2.802 1.00 0.48 C ATOM 194 O TYR A 21 3.677 1.214 -2.771 1.00 0.47 O ATOM 195 CB TYR A 21 4.111 -2.195 -2.363 1.00 0.67 C ATOM 196 CG TYR A 21 4.711 -1.719 -1.055 1.00 0.83 C ATOM 197 CD1 TYR A 21 3.899 -1.226 -0.041 1.00 0.97 C ATOM 198 CD2 TYR A 21 6.079 -1.768 -0.824 1.00 1.35 C ATOM 199 CE1 TYR A 21 4.427 -0.795 1.159 1.00 1.33 C ATOM 200 CE2 TYR A 21 6.620 -1.340 0.376 1.00 1.71 C ATOM 201 CZ TYR A 21 5.790 -0.855 1.364 1.00 1.62 C ATOM 202 OH TYR A 21 6.325 -0.418 2.556 1.00 2.07 O ATOM 203 HH TYR A 21 5.596 -0.105 3.148 1.00 0.00 H ATOM 204 H TYR A 21 5.899 -0.317 -3.361 1.00 0.00 H ATOM 205 N TYR A 22 1.951 -0.161 -2.320 1.00 0.50 N ATOM 206 CA TYR A 22 1.144 0.861 -1.686 1.00 0.47 C ATOM 207 C TYR A 22 0.696 0.394 -0.313 1.00 0.45 C ATOM 208 O TYR A 22 0.372 -0.777 -0.122 1.00 0.53 O ATOM 209 CB TYR A 22 -0.077 1.183 -2.545 1.00 0.56 C ATOM 210 CG TYR A 22 0.255 1.770 -3.898 1.00 0.66 C ATOM 211 CD1 TYR A 22 0.536 0.961 -4.994 1.00 0.89 C ATOM 212 CD2 TYR A 22 0.284 3.142 -4.077 1.00 0.76 C ATOM 213 CE1 TYR A 22 0.839 1.509 -6.225 1.00 1.04 C ATOM 214 CE2 TYR A 22 0.584 3.696 -5.303 1.00 0.92 C ATOM 215 CZ TYR A 22 0.861 2.876 -6.374 1.00 0.99 C ATOM 216 OH TYR A 22 1.163 3.427 -7.599 1.00 1.19 O ATOM 217 HH TYR A 22 1.970 3.994 -7.514 1.00 0.00 H ATOM 218 H TYR A 22 1.571 -1.126 -2.398 1.00 0.00 H ATOM 219 N VAL A 23 0.688 1.298 0.646 1.00 0.45 N ATOM 220 CA VAL A 23 0.203 0.972 1.976 1.00 0.45 C ATOM 221 C VAL A 23 -0.928 1.912 2.385 1.00 0.33 C ATOM 222 O VAL A 23 -0.796 3.138 2.316 1.00 0.40 O ATOM 223 CB VAL A 23 1.335 0.994 3.033 1.00 0.54 C ATOM 224 CG1 VAL A 23 2.062 2.328 3.035 1.00 0.94 C ATOM 225 CG2 VAL A 23 0.781 0.686 4.419 1.00 0.95 C ATOM 226 H VAL A 23 1.034 2.259 0.448 1.00 0.00 H ATOM 227 N ASP A 24 -2.043 1.312 2.783 1.00 0.30 N ATOM 228 CA ASP A 24 -3.215 2.051 3.225 1.00 0.29 C ATOM 229 C ASP A 24 -3.138 2.308 4.724 1.00 0.34 C ATOM 230 O ASP A 24 -2.998 1.374 5.512 1.00 0.42 O ATOM 231 CB ASP A 24 -4.492 1.269 2.903 1.00 0.40 C ATOM 232 CG ASP A 24 -5.714 1.910 3.521 1.00 1.11 C ATOM 233 OD1 ASP A 24 -6.269 2.846 2.911 1.00 1.35 O ATOM 234 OD2 ASP A 24 -6.104 1.504 4.632 1.00 1.75 O ATOM 235 H ASP A 24 -2.080 0.273 2.779 1.00 0.00 H ATOM 236 N HIS A 25 -3.183 3.575 5.112 1.00 0.40 N ATOM 237 CA HIS A 25 -3.129 3.950 6.522 1.00 0.52 C ATOM 238 C HIS A 25 -4.498 3.898 7.197 1.00 0.67 C ATOM 239 O HIS A 25 -4.604 4.137 8.401 1.00 0.83 O ATOM 240 CB HIS A 25 -2.516 5.338 6.692 1.00 0.60 C ATOM 241 CG HIS A 25 -1.040 5.359 6.438 1.00 0.66 C ATOM 242 ND1 HIS A 25 -0.130 4.745 7.270 1.00 0.79 N ATOM 243 CD2 HIS A 25 -0.313 5.884 5.421 1.00 0.86 C ATOM 244 CE1 HIS A 25 1.082 4.893 6.781 1.00 0.91 C ATOM 245 NE2 HIS A 25 1.003 5.579 5.661 1.00 0.98 N ATOM 246 H HIS A 25 -3.259 4.322 4.392 1.00 0.00 H ATOM 247 N ASN A 26 -5.544 3.598 6.436 1.00 0.72 N ATOM 248 CA ASN A 26 -6.893 3.569 6.997 1.00 0.94 C ATOM 249 C ASN A 26 -7.078 2.343 7.881 1.00 1.11 C ATOM 250 O ASN A 26 -7.457 2.463 9.047 1.00 1.40 O ATOM 251 CB ASN A 26 -7.964 3.611 5.899 1.00 1.08 C ATOM 252 CG ASN A 26 -8.010 4.943 5.172 1.00 1.05 C ATOM 253 OD1 ASN A 26 -8.699 5.871 5.597 1.00 1.39 O ATOM 254 ND2 ASN A 26 -7.297 5.041 4.061 1.00 0.93 N ATOM 255 HD22 ASN A 26 -6.728 4.234 3.736 1.00 0.00 H ATOM 256 HD21 ASN A 26 -7.306 5.925 3.514 1.00 0.00 H ATOM 257 H ASN A 26 -5.401 3.381 5.429 1.00 0.00 H ATOM 258 N SER A 27 -6.794 1.164 7.341 1.00 1.02 N ATOM 259 CA SER A 27 -6.793 -0.043 8.148 1.00 1.25 C ATOM 260 C SER A 27 -5.378 -0.302 8.657 1.00 1.10 C ATOM 261 O SER A 27 -5.177 -0.996 9.658 1.00 1.39 O ATOM 262 CB SER A 27 -7.323 -1.227 7.333 1.00 1.43 C ATOM 263 OG SER A 27 -6.796 -1.216 6.019 1.00 2.01 O ATOM 264 HG SER A 27 -5.809 -1.275 6.060 1.00 0.00 H ATOM 265 H SER A 27 -6.569 1.104 6.327 1.00 0.00 H ATOM 266 N LYS A 28 -4.421 0.332 7.973 1.00 0.85 N ATOM 267 CA LYS A 28 -2.991 0.203 8.256 1.00 1.07 C ATOM 268 C LYS A 28 -2.499 -1.138 7.750 1.00 1.05 C ATOM 269 O LYS A 28 -2.301 -2.076 8.521 1.00 1.55 O ATOM 270 CB LYS A 28 -2.678 0.383 9.741 1.00 1.57 C ATOM 271 CG LYS A 28 -3.152 1.714 10.296 1.00 1.79 C ATOM 272 CD LYS A 28 -2.987 1.793 11.804 1.00 2.06 C ATOM 273 CE LYS A 28 -3.717 0.663 12.519 1.00 2.71 C ATOM 274 NZ LYS A 28 -5.146 0.567 12.110 1.00 3.25 N ATOM 275 HZ1 LYS A 28 -5.631 1.459 12.336 1.00 0.00 H ATOM 276 HZ2 LYS A 28 -5.201 0.391 11.087 1.00 0.00 H ATOM 277 HZ3 LYS A 28 -5.600 -0.216 12.623 1.00 0.00 H ATOM 278 H LYS A 28 -4.710 0.955 7.192 1.00 0.00 H ATOM 279 N THR A 29 -2.312 -1.206 6.443 1.00 0.69 N ATOM 280 CA THR A 29 -2.059 -2.453 5.755 1.00 0.85 C ATOM 281 C THR A 29 -1.413 -2.200 4.399 1.00 0.74 C ATOM 282 O THR A 29 -1.827 -1.305 3.665 1.00 0.80 O ATOM 283 CB THR A 29 -3.372 -3.227 5.538 1.00 1.08 C ATOM 284 OG1 THR A 29 -4.479 -2.318 5.475 1.00 1.48 O ATOM 285 CG2 THR A 29 -3.592 -4.246 6.638 1.00 1.84 C ATOM 286 HG1 THR A 29 -5.316 -2.828 5.335 1.00 0.00 H ATOM 287 H THR A 29 -2.348 -0.328 5.887 1.00 0.00 H ATOM 288 N THR A 30 -0.400 -2.980 4.077 1.00 0.79 N ATOM 289 CA THR A 30 0.238 -2.899 2.777 1.00 0.73 C ATOM 290 C THR A 30 -0.515 -3.759 1.769 1.00 0.71 C ATOM 291 O THR A 30 -0.722 -4.951 1.986 1.00 0.82 O ATOM 292 CB THR A 30 1.713 -3.336 2.869 1.00 0.85 C ATOM 293 OG1 THR A 30 2.488 -2.265 3.406 1.00 1.73 O ATOM 294 CG2 THR A 30 2.276 -3.750 1.519 1.00 1.50 C ATOM 295 HG1 THR A 30 3.436 -2.543 3.466 1.00 0.00 H ATOM 296 H THR A 30 -0.050 -3.670 4.772 1.00 0.00 H ATOM 297 N THR A 31 -0.936 -3.143 0.681 1.00 0.74 N ATOM 298 CA THR A 31 -1.694 -3.835 -0.336 1.00 0.82 C ATOM 299 C THR A 31 -1.170 -3.454 -1.718 1.00 0.73 C ATOM 300 O THR A 31 -1.251 -2.298 -2.139 1.00 1.05 O ATOM 301 CB THR A 31 -3.215 -3.532 -0.201 1.00 1.11 C ATOM 302 OG1 THR A 31 -3.972 -4.238 -1.194 1.00 1.61 O ATOM 303 CG2 THR A 31 -3.503 -2.038 -0.301 1.00 1.12 C ATOM 304 HG1 THR A 31 -4.933 -4.028 -1.086 1.00 0.00 H ATOM 305 H THR A 31 -0.717 -2.135 0.552 1.00 0.00 H ATOM 306 N TRP A 32 -0.571 -4.417 -2.404 1.00 0.62 N ATOM 307 CA TRP A 32 -0.037 -4.163 -3.728 1.00 0.61 C ATOM 308 C TRP A 32 -1.172 -4.198 -4.744 1.00 1.02 C ATOM 309 O TRP A 32 -1.574 -5.259 -5.231 1.00 1.78 O ATOM 310 CB TRP A 32 1.060 -5.195 -4.048 1.00 0.99 C ATOM 311 CG TRP A 32 1.565 -5.198 -5.461 1.00 1.89 C ATOM 312 CD1 TRP A 32 1.967 -6.298 -6.156 1.00 2.87 C ATOM 313 CD2 TRP A 32 1.724 -4.082 -6.350 1.00 2.27 C ATOM 314 NE1 TRP A 32 2.369 -5.946 -7.415 1.00 3.82 N ATOM 315 CE2 TRP A 32 2.225 -4.592 -7.567 1.00 3.44 C ATOM 316 CE3 TRP A 32 1.490 -2.707 -6.245 1.00 1.92 C ATOM 317 CZ2 TRP A 32 2.495 -3.774 -8.660 1.00 4.10 C ATOM 318 CZ3 TRP A 32 1.759 -1.898 -7.331 1.00 2.56 C ATOM 319 CH2 TRP A 32 2.256 -2.434 -8.525 1.00 3.59 C ATOM 320 HE1 TRP A 32 2.726 -6.600 -8.140 1.00 0.00 H ATOM 321 H TRP A 32 -0.483 -5.366 -1.988 1.00 0.00 H ATOM 322 N SER A 33 -1.698 -3.019 -5.024 1.00 1.25 N ATOM 323 CA SER A 33 -2.764 -2.841 -5.985 1.00 1.81 C ATOM 324 C SER A 33 -2.470 -1.629 -6.855 1.00 1.10 C ATOM 325 O SER A 33 -1.777 -0.702 -6.428 1.00 1.02 O ATOM 326 CB SER A 33 -4.102 -2.674 -5.259 1.00 2.86 C ATOM 327 OG SER A 33 -5.181 -2.617 -6.175 1.00 3.49 O ATOM 328 HG SER A 33 -6.030 -2.509 -5.677 1.00 0.00 H ATOM 329 H SER A 33 -1.329 -2.181 -4.531 1.00 0.00 H ATOM 330 N LYS A 34 -2.973 -1.637 -8.076 1.00 1.61 N ATOM 331 CA LYS A 34 -2.883 -0.464 -8.925 1.00 1.55 C ATOM 332 C LYS A 34 -4.188 0.320 -8.860 1.00 1.16 C ATOM 333 O LYS A 34 -5.239 -0.186 -9.255 1.00 1.47 O ATOM 334 CB LYS A 34 -2.539 -0.850 -10.366 1.00 2.47 C ATOM 335 CG LYS A 34 -1.094 -1.303 -10.559 1.00 2.60 C ATOM 336 CD LYS A 34 -0.133 -0.136 -10.790 1.00 3.29 C ATOM 337 CE LYS A 34 -0.068 0.822 -9.605 1.00 3.47 C ATOM 338 NZ LYS A 34 0.902 1.929 -9.835 1.00 4.47 N ATOM 339 HZ1 LYS A 34 1.851 1.531 -9.984 1.00 0.00 H ATOM 340 HZ2 LYS A 34 0.616 2.470 -10.676 1.00 0.00 H ATOM 341 HZ3 LYS A 34 0.914 2.556 -9.005 1.00 0.00 H ATOM 342 H LYS A 34 -3.440 -2.495 -8.433 1.00 0.00 H ATOM 343 N PRO A 35 -4.130 1.553 -8.319 1.00 1.15 N ATOM 344 CA PRO A 35 -5.306 2.418 -8.159 1.00 1.50 C ATOM 345 C PRO A 35 -6.092 2.599 -9.456 1.00 1.61 C ATOM 346 O PRO A 35 -5.519 2.888 -10.513 1.00 1.62 O ATOM 347 CB PRO A 35 -4.706 3.751 -7.708 1.00 1.93 C ATOM 348 CG PRO A 35 -3.423 3.383 -7.047 1.00 1.86 C ATOM 349 CD PRO A 35 -2.901 2.198 -7.808 1.00 1.56 C ATOM 350 N THR A 36 -7.401 2.430 -9.369 1.00 2.06 N ATOM 351 CA THR A 36 -8.272 2.553 -10.524 1.00 2.29 C ATOM 352 C THR A 36 -8.613 4.012 -10.803 1.00 2.76 C ATOM 353 O THR A 36 -8.511 4.866 -9.922 1.00 3.36 O ATOM 354 CB THR A 36 -9.569 1.753 -10.308 1.00 2.99 C ATOM 355 OG1 THR A 36 -9.919 1.756 -8.915 1.00 3.52 O ATOM 356 CG2 THR A 36 -9.409 0.323 -10.798 1.00 3.76 C ATOM 357 HG1 THR A 36 -10.754 1.240 -8.785 1.00 0.00 H ATOM 358 H THR A 36 -7.819 2.202 -8.445 1.00 0.00 H ATOM 359 N MET A 37 -9.009 4.291 -12.035 1.00 3.17 N ATOM 360 CA MET A 37 -9.380 5.639 -12.428 1.00 4.06 C ATOM 361 C MET A 37 -10.869 5.714 -12.720 1.00 4.86 C ATOM 362 O MET A 37 -11.385 4.964 -13.547 1.00 5.15 O ATOM 363 CB MET A 37 -8.585 6.082 -13.659 1.00 4.49 C ATOM 364 CG MET A 37 -7.085 6.153 -13.418 1.00 4.61 C ATOM 365 SD MET A 37 -6.165 6.595 -14.906 1.00 5.56 S ATOM 366 CE MET A 37 -4.480 6.583 -14.291 1.00 6.40 C ATOM 367 H MET A 37 -9.056 3.526 -12.738 1.00 0.00 H ATOM 368 N GLN A 38 -11.562 6.603 -12.026 1.00 5.58 N ATOM 369 CA GLN A 38 -12.981 6.809 -12.262 1.00 6.59 C ATOM 370 C GLN A 38 -13.213 8.198 -12.819 1.00 7.50 C ATOM 371 O GLN A 38 -13.074 9.192 -12.104 1.00 8.13 O ATOM 372 CB GLN A 38 -13.783 6.632 -10.979 1.00 7.16 C ATOM 373 CG GLN A 38 -13.601 5.273 -10.330 1.00 7.21 C ATOM 374 CD GLN A 38 -14.527 5.067 -9.158 1.00 7.70 C ATOM 375 OE1 GLN A 38 -14.297 5.685 -8.103 1.00 7.76 O ATOM 376 NE2 GLN A 38 -15.496 4.293 -9.289 1.00 8.25 N ATOM 377 HE22 GLN A 38 -15.648 3.798 -10.191 1.00 0.00 H ATOM 378 HE21 GLN A 38 -16.152 4.143 -8.496 1.00 0.00 H ATOM 379 H GLN A 38 -11.081 7.166 -11.296 1.00 0.00 H ATOM 380 N ASP A 39 -13.559 8.263 -14.087 1.00 7.79 N ATOM 381 CA ASP A 39 -13.731 9.529 -14.768 1.00 8.86 C ATOM 382 C ASP A 39 -14.894 9.441 -15.739 1.00 9.74 C ATOM 383 O ASP A 39 -15.837 10.253 -15.618 1.00 10.40 O ATOM 384 CB ASP A 39 -12.448 9.923 -15.505 1.00 9.17 C ATOM 385 CG ASP A 39 -12.581 11.253 -16.214 1.00 9.95 C ATOM 386 OD1 ASP A 39 -12.623 12.293 -15.527 1.00 10.23 O ATOM 387 OD2 ASP A 39 -12.647 11.261 -17.456 1.00 10.43 O ATOM 388 OXT ASP A 39 -14.887 8.528 -16.588 1.00 9.94 O ATOM 389 H ASP A 39 -13.713 7.380 -14.615 1.00 0.00 H TER 390 ASP A 39 HETATM 391 N ALA A 1 -12.144 -10.010 9.550 1.00 0.24 N HETATM 392 CA ALA A 1 -10.873 -9.406 9.100 1.00 0.06 C HETATM 393 C ALA A 1 -11.121 -8.074 8.410 1.00 0.23 C HETATM 394 O ALA A 1 -11.551 -8.037 7.258 1.00 -0.39 O HETATM 395 N ALA A 1 -10.863 -6.959 9.115 1.00 -0.25 N HETATM 396 CA ALA A 1 -11.027 -5.611 8.563 1.00 0.13 C HETATM 397 C ALA A 1 -9.759 -5.101 7.869 1.00 0.20 C HETATM 398 O ALA A 1 -9.757 -4.039 7.243 1.00 -0.39 O HETATM 399 N ALA A 1 -8.683 -5.864 8.001 1.00 -0.26 N HETATM 400 CA ALA A 1 -7.394 -5.499 7.423 1.00 0.13 C HETATM 401 C ALA A 1 -7.075 -6.381 6.222 1.00 0.20 C HETATM 402 O ALA A 1 -7.392 -7.573 6.217 1.00 -0.39 O HETATM 403 N ALA A 1 -6.452 -5.787 5.212 1.00 -0.26 N HETATM 404 CA ALA A 1 -6.110 -6.493 3.980 1.00 0.16 C HETATM 405 CB ALA A 1 -6.015 -5.483 2.837 1.00 0.12 C HETATM 406 OG ALA A 1 -7.274 -4.823 2.684 1.00 -0.27 O HETATM 407 P ALA A 1 -7.111 -3.779 1.478 1.00 0.20 P HETATM 408 O1P ALA A 1 -6.733 -4.494 0.239 1.00 -0.55 O HETATM 409 O2P ALA A 1 -8.501 -2.999 1.252 1.00 -0.55 O HETATM 410 O3P ALA A 1 -5.965 -2.723 1.849 1.00 -0.55 O HETATM 411 H28 ALA A 1 -5.759 -6.007 1.904 1.00 0.07 H HETATM 412 H29 ALA A 1 -5.236 -4.741 3.066 1.00 0.07 H HETATM 413 C ALA A 1 -4.797 -7.269 4.130 1.00 0.21 C HETATM 414 O ALA A 1 -3.866 -6.808 4.789 1.00 -0.39 O HETATM 415 N ALA A 1 -4.714 -8.473 3.531 1.00 -0.25 N HETATM 416 CA ALA A 1 -3.507 -9.306 3.587 1.00 0.13 C HETATM 417 C ALA A 1 -2.348 -8.694 2.796 1.00 0.20 C HETATM 418 O ALA A 1 -2.488 -8.372 1.615 1.00 -0.39 O HETATM 419 N ALA A 1 -1.211 -8.531 3.462 1.00 -0.26 N HETATM 420 CA ALA A 1 -0.043 -7.906 2.852 1.00 0.13 C HETATM 421 C ALA A 1 0.790 -8.932 2.097 1.00 0.20 C HETATM 422 O ALA A 1 1.184 -9.959 2.651 1.00 -0.39 O HETATM 423 N ALA A 1 1.051 -8.655 0.829 1.00 -0.26 N HETATM 424 CA ALA A 1 1.853 -9.547 0.005 1.00 0.16 C HETATM 425 CB ALA A 1 1.304 -9.578 -1.422 1.00 0.12 C HETATM 426 OG ALA A 1 -0.049 -10.047 -1.392 1.00 -0.27 O HETATM 427 P ALA A 1 -0.573 -10.053 -2.904 1.00 0.20 P HETATM 428 O1P ALA A 1 0.281 -10.934 -3.730 1.00 -0.55 O HETATM 429 O2P ALA A 1 -2.094 -10.573 -2.955 1.00 -0.55 O HETATM 430 O3P ALA A 1 -0.514 -8.559 -3.497 1.00 -0.55 O HETATM 431 H48 ALA A 1 1.915 -10.255 -2.038 1.00 0.07 H HETATM 432 H49 ALA A 1 1.334 -8.565 -1.851 1.00 0.07 H HETATM 433 C ALA A 1 3.343 -9.163 0.031 1.00 0.21 C HETATM 434 O ALA A 1 4.182 -10.015 0.329 1.00 -0.39 O HETATM 435 N ALA A 1 3.712 -7.894 -0.259 1.00 -0.25 N HETATM 436 CA ALA A 1 5.103 -7.469 -0.178 1.00 0.13 C HETATM 437 C ALA A 1 5.478 -6.996 1.230 1.00 0.21 C HETATM 438 O ALA A 1 4.637 -6.476 1.965 1.00 -0.39 O HETATM 439 N ALA A 1 6.749 -7.188 1.623 1.00 -0.25 N HETATM 440 CA ALA A 1 7.248 -6.809 2.954 1.00 0.13 C HETATM 441 C ALA A 1 7.420 -5.296 3.119 1.00 0.20 C HETATM 442 O ALA A 1 7.065 -4.517 2.240 1.00 -0.39 O HETATM 443 N ALA A 1 7.970 -4.892 4.256 1.00 -0.27 N HETATM 444 CA ALA A 1 8.261 -3.491 4.485 1.00 0.12 C HETATM 445 C ALA A 1 7.455 -2.921 5.632 1.00 0.20 C HETATM 446 O ALA A 1 8.014 -2.443 6.622 1.00 -0.39 O HETATM 447 N ALA A 1 6.139 -2.984 5.508 1.00 -0.26 N HETATM 448 CA ALA A 1 5.252 -2.475 6.544 1.00 0.14 C HETATM 449 C ALA A 1 5.041 -3.556 7.590 1.00 0.21 C HETATM 450 O ALA A 1 4.622 -4.662 7.257 1.00 -0.39 O HETATM 451 N ALA A 1 5.369 -3.228 8.841 1.00 -0.26 N HETATM 452 CA ALA A 1 5.330 -4.184 9.952 1.00 0.13 C HETATM 453 C ALA A 1 6.467 -5.201 9.819 1.00 0.20 C HETATM 454 O ALA A 1 6.561 -6.153 10.598 1.00 -0.39 O HETATM 455 N ALA A 1 7.343 -4.952 8.842 1.00 -0.26 N HETATM 456 CA ALA A 1 8.463 -5.831 8.514 1.00 0.13 C HETATM 457 C ALA A 1 7.978 -7.162 7.946 1.00 0.20 C HETATM 458 O ALA A 1 7.940 -7.333 6.726 1.00 -0.39 O HETATM 459 N ALA A 1 7.608 -8.093 8.821 1.00 -0.27 N HETATM 460 CA ALA A 1 7.120 -9.404 8.402 1.00 0.10 C HETATM 461 C ALA A 1 6.029 -9.884 9.353 1.00 0.06 C HETATM 462 O ALA A 1 6.350 -10.120 10.540 1.00 -0.57 O HETATM 463 OXT ALA A 1 4.871 -10.025 8.920 1.00 -0.57 O HETATM 464 CB ALA A 1 8.241 -10.472 8.371 1.00 -0.01 C HETATM 465 CG1 ALA A 1 7.683 -11.828 7.965 1.00 -0.06 C HETATM 466 H103 ALA A 1 8.496 -12.569 7.950 1.00 0.02 H HETATM 467 H104 ALA A 1 7.235 -11.755 6.963 1.00 0.02 H HETATM 468 H105 ALA A 1 6.915 -12.140 8.688 1.00 0.02 H HETATM 469 CG2 ALA A 1 9.374 -10.067 7.447 1.00 -0.06 C HETATM 470 H106 ALA A 1 9.765 -9.086 7.755 1.00 0.02 H HETATM 471 H107 ALA A 1 9.001 -10.005 6.414 1.00 0.02 H HETATM 472 H108 ALA A 1 10.178 -10.816 7.502 1.00 0.02 H HETATM 473 H102 ALA A 1 8.650 -10.562 9.388 1.00 0.03 H HETATM 474 H101 ALA A 1 6.699 -9.308 7.390 1.00 0.07 H HETATM 475 H100 ALA A 1 7.666 -7.888 9.798 1.00 0.19 H HETATM 476 CB ALA A 1 9.381 -6.047 9.725 1.00 -0.01 C HETATM 477 CG ALA A 1 10.064 -4.783 10.256 1.00 -0.04 C HETATM 478 CD1 ALA A 1 10.917 -5.106 11.473 1.00 -0.06 C HETATM 479 H94 ALA A 1 11.398 -4.186 11.838 1.00 0.02 H HETATM 480 H95 ALA A 1 11.689 -5.838 11.195 1.00 0.02 H HETATM 481 H96 ALA A 1 10.281 -5.527 12.266 1.00 0.02 H HETATM 482 CD2 ALA A 1 10.914 -4.134 9.173 1.00 -0.06 C HETATM 483 H97 ALA A 1 10.284 -3.906 8.300 1.00 0.02 H HETATM 484 H98 ALA A 1 11.718 -4.823 8.876 1.00 0.02 H HETATM 485 H99 ALA A 1 11.354 -3.203 9.561 1.00 0.02 H HETATM 486 H93 ALA A 1 9.284 -4.069 10.558 1.00 0.03 H HETATM 487 H91 ALA A 1 10.165 -6.762 9.435 1.00 0.03 H HETATM 488 H92 ALA A 1 8.777 -6.475 10.539 1.00 0.03 H HETATM 489 H90 ALA A 1 9.056 -5.333 7.733 1.00 0.08 H HETATM 490 H89 ALA A 1 7.226 -4.117 8.305 1.00 0.19 H HETATM 491 CB ALA A 1 3.975 -4.903 10.014 1.00 -0.01 C HETATM 492 CG ALA A 1 2.801 -3.976 10.288 1.00 -0.04 C HETATM 493 CD ALA A 1 2.825 -3.465 11.717 1.00 -0.01 C HETATM 494 CE ALA A 1 1.701 -2.476 11.978 1.00 -0.04 C HETATM 495 NZ ALA A 1 1.598 -2.122 13.415 1.00 0.22 N HETATM 496 H86 ALA A 1 0.844 -1.466 13.546 1.00 0.20 H HETATM 497 H87 ALA A 1 2.463 -1.705 13.721 1.00 0.20 H HETATM 498 H88 ALA A 1 1.417 -2.954 13.954 1.00 0.20 H HETATM 499 H84 ALA A 1 0.750 -2.924 11.653 1.00 0.08 H HETATM 500 H85 ALA A 1 1.891 -1.560 11.399 1.00 0.08 H HETATM 501 H82 ALA A 1 3.788 -2.967 11.902 1.00 0.03 H HETATM 502 H83 ALA A 1 2.716 -4.318 12.403 1.00 0.03 H HETATM 503 H80 ALA A 1 1.863 -4.526 10.120 1.00 0.03 H HETATM 504 H81 ALA A 1 2.853 -3.119 9.600 1.00 0.03 H HETATM 505 H78 ALA A 1 4.018 -5.655 10.816 1.00 0.03 H HETATM 506 H79 ALA A 1 3.804 -5.404 9.050 1.00 0.03 H HETATM 507 H77 ALA A 1 5.469 -3.628 10.891 1.00 0.08 H HETATM 508 H76 ALA A 1 5.654 -2.288 9.029 1.00 0.19 H HETATM 509 CB ALA A 1 3.918 -2.052 5.930 1.00 0.02 C HETATM 510 CG ALA A 1 3.200 -0.956 6.675 1.00 -0.05 C HETATM 511 CD1 ALA A 1 3.662 0.354 6.653 1.00 -0.07 C HETATM 512 CE1 ALA A 1 2.978 1.357 7.309 1.00 -0.04 C HETATM 513 CZ ALA A 1 1.826 1.055 8.001 1.00 0.08 C HETATM 514 CE2 ALA A 1 1.351 -0.238 8.039 1.00 -0.04 C HETATM 515 CD2 ALA A 1 2.037 -1.232 7.376 1.00 -0.07 C HETATM 516 H72 ALA A 1 1.660 -2.248 7.403 1.00 0.05 H HETATM 517 H74 ALA A 1 0.445 -0.471 8.586 1.00 0.05 H HETATM 518 OH ALA A 1 1.142 2.055 8.649 1.00 -0.34 O HETATM 519 H75 ALA A 1 1.598 2.880 8.526 1.00 0.25 H HETATM 520 H73 ALA A 1 3.345 2.377 7.280 1.00 0.05 H HETATM 521 H71 ALA A 1 4.572 0.591 6.113 1.00 0.05 H HETATM 522 H69 ALA A 1 3.260 -2.933 5.900 1.00 0.05 H HETATM 523 H70 ALA A 1 4.109 -1.701 4.905 1.00 0.05 H HETATM 524 H68 ALA A 1 5.718 -1.600 7.021 1.00 0.08 H HETATM 525 H67 ALA A 1 5.745 -3.391 4.684 1.00 0.19 H HETATM 526 H65 ALA A 1 8.025 -2.926 3.571 1.00 0.08 H HETATM 527 H66 ALA A 1 9.331 -3.384 4.716 1.00 0.08 H HETATM 528 H64 ALA A 1 8.187 -5.563 4.965 1.00 0.19 H HETATM 529 CB ALA A 1 8.615 -7.497 3.009 1.00 -0.01 C HETATM 530 CG ALA A 1 9.052 -7.513 1.589 1.00 -0.03 C HETATM 531 CD ALA A 1 7.808 -7.787 0.795 1.00 0.04 C HETATM 532 H62 ALA A 1 7.856 -7.307 -0.194 1.00 0.05 H HETATM 533 H63 ALA A 1 7.649 -8.868 0.670 1.00 0.05 H HETATM 534 H60 ALA A 1 9.797 -8.306 1.424 1.00 0.03 H HETATM 535 H61 ALA A 1 9.482 -6.541 1.307 1.00 0.03 H HETATM 536 H58 ALA A 1 8.525 -8.520 3.404 1.00 0.03 H HETATM 537 H59 ALA A 1 9.319 -6.924 3.631 1.00 0.03 H HETATM 538 H57 ALA A 1 6.579 -7.186 3.741 1.00 0.08 H HETATM 539 CB ALA A 1 5.171 -6.321 -1.182 1.00 -0.01 C HETATM 540 CG ALA A 1 3.798 -5.728 -1.196 1.00 -0.03 C HETATM 541 CD ALA A 1 2.840 -6.782 -0.683 1.00 0.04 C HETATM 542 H55 ALA A 1 2.257 -6.398 0.167 1.00 0.05 H HETATM 543 H56 ALA A 1 2.155 -7.106 -1.480 1.00 0.05 H HETATM 544 H53 ALA A 1 3.524 -5.439 -2.222 1.00 0.03 H HETATM 545 H54 ALA A 1 3.765 -4.842 -0.545 1.00 0.03 H HETATM 546 H51 ALA A 1 5.438 -6.697 -2.180 1.00 0.03 H HETATM 547 H52 ALA A 1 5.911 -5.572 -0.862 1.00 0.03 H HETATM 548 H50 ALA A 1 5.777 -8.287 -0.473 1.00 0.08 H HETATM 549 H47 ALA A 1 1.765 -10.561 0.422 1.00 0.08 H HETATM 550 H46 ALA A 1 0.689 -7.814 0.428 1.00 0.19 H HETATM 551 CB ALA A 1 0.818 -7.220 3.923 1.00 -0.00 C HETATM 552 CG ALA A 1 0.052 -6.218 4.768 1.00 -0.00 C HETATM 553 SD ALA A 1 1.114 -5.268 5.874 1.00 -0.16 S HETATM 554 CE ALA A 1 1.879 -6.580 6.829 1.00 -0.02 C HETATM 555 H43 ALA A 1 2.571 -6.143 7.564 1.00 0.03 H HETATM 556 H44 ALA A 1 2.435 -7.248 6.155 1.00 0.03 H HETATM 557 H45 ALA A 1 1.101 -7.153 7.354 1.00 0.03 H HETATM 558 H41 ALA A 1 -0.686 -6.763 5.374 1.00 0.04 H HETATM 559 H42 ALA A 1 -0.469 -5.519 4.097 1.00 0.04 H HETATM 560 H39 ALA A 1 1.643 -6.693 3.421 1.00 0.03 H HETATM 561 H40 ALA A 1 1.228 -7.994 4.588 1.00 0.03 H HETATM 562 H38 ALA A 1 -0.389 -7.144 2.139 1.00 0.08 H HETATM 563 H37 ALA A 1 -1.154 -8.846 4.409 1.00 0.19 H HETATM 564 CB ALA A 1 -3.954 -10.635 2.967 1.00 -0.01 C HETATM 565 CG ALA A 1 -5.113 -10.286 2.098 1.00 -0.03 C HETATM 566 CD ALA A 1 -5.791 -9.109 2.751 1.00 0.04 C HETATM 567 H35 ALA A 1 -6.189 -8.416 1.995 1.00 0.05 H HETATM 568 H36 ALA A 1 -6.607 -9.442 3.409 1.00 0.05 H HETATM 569 H33 ALA A 1 -5.808 -11.136 2.030 1.00 0.03 H HETATM 570 H34 ALA A 1 -4.766 -10.015 1.090 1.00 0.03 H HETATM 571 H31 ALA A 1 -4.258 -11.344 3.751 1.00 0.03 H HETATM 572 H32 ALA A 1 -3.142 -11.075 2.370 1.00 0.03 H HETATM 573 H30 ALA A 1 -3.190 -9.452 4.630 1.00 0.08 H HETATM 574 H27 ALA A 1 -6.912 -7.211 3.752 1.00 0.08 H HETATM 575 H26 ALA A 1 -6.208 -4.821 5.298 1.00 0.19 H HETATM 576 CB ALA A 1 -6.286 -5.624 8.474 1.00 -0.01 C HETATM 577 CG ALA A 1 -5.919 -4.326 9.209 1.00 -0.04 C HETATM 578 CD1 ALA A 1 -7.128 -3.709 9.893 1.00 -0.06 C HETATM 579 H20 ALA A 1 -6.826 -2.784 10.407 1.00 0.02 H HETATM 580 H21 ALA A 1 -7.537 -4.420 10.627 1.00 0.02 H HETATM 581 H22 ALA A 1 -7.896 -3.477 9.141 1.00 0.02 H HETATM 582 CD2 ALA A 1 -4.808 -4.587 10.213 1.00 -0.06 C HETATM 583 H23 ALA A 1 -3.945 -5.033 9.697 1.00 0.02 H HETATM 584 H24 ALA A 1 -5.169 -5.279 10.988 1.00 0.02 H HETATM 585 H25 ALA A 1 -4.506 -3.638 10.681 1.00 0.02 H HETATM 586 H19 ALA A 1 -5.547 -3.607 8.464 1.00 0.03 H HETATM 587 H17 ALA A 1 -5.381 -5.995 7.970 1.00 0.03 H HETATM 588 H18 ALA A 1 -6.614 -6.357 9.226 1.00 0.03 H HETATM 589 H16 ALA A 1 -7.444 -4.453 7.087 1.00 0.08 H HETATM 590 H15 ALA A 1 -8.757 -6.719 8.514 1.00 0.19 H HETATM 591 CB ALA A 1 -11.319 -4.786 9.815 1.00 -0.01 C HETATM 592 CG ALA A 1 -10.547 -5.459 10.905 1.00 -0.03 C HETATM 593 CD ALA A 1 -10.413 -6.918 10.523 1.00 0.04 C HETATM 594 H13 ALA A 1 -9.368 -7.251 10.610 1.00 0.05 H HETATM 595 H14 ALA A 1 -11.053 -7.549 11.157 1.00 0.05 H HETATM 596 H11 ALA A 1 -11.085 -5.367 11.860 1.00 0.03 H HETATM 597 H12 ALA A 1 -9.551 -5.001 11.000 1.00 0.03 H HETATM 598 H9 ALA A 1 -12.395 -4.793 10.041 1.00 0.03 H HETATM 599 H10 ALA A 1 -10.979 -3.748 9.683 1.00 0.03 H HETATM 600 H8 ALA A 1 -11.868 -5.576 7.855 1.00 0.08 H HETATM 601 CB ALA A 1 -10.136 -10.356 8.164 1.00 -0.00 C HETATM 602 H5 ALA A 1 -9.193 -9.892 7.838 1.00 0.03 H HETATM 603 H6 ALA A 1 -10.764 -10.566 7.285 1.00 0.03 H HETATM 604 H7 ALA A 1 -9.919 -11.296 8.692 1.00 0.03 H HETATM 605 H4 ALA A 1 -10.242 -9.227 9.983 1.00 0.11 H HETATM 606 H1 ALA A 1 -11.956 -10.890 10.004 1.00 0.20 H HETATM 607 H2 ALA A 1 -12.743 -10.164 8.754 1.00 0.20 H HETATM 608 H3 ALA A 1 -12.600 -9.388 10.199 1.00 0.20 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 391 392 606 607 608 CONECT 392 391 393 601 605 CONECT 393 392 394 395 CONECT 394 393 CONECT 395 393 396 593 CONECT 396 395 397 591 600 CONECT 397 396 398 399 CONECT 398 397 CONECT 399 397 400 590 CONECT 400 399 401 576 589 CONECT 401 400 402 403 CONECT 402 401 CONECT 403 401 404 575 CONECT 404 403 405 413 574 CONECT 405 404 406 411 412 CONECT 406 405 407 CONECT 407 406 408 409 410 CONECT 408 407 CONECT 409 407 CONECT 410 407 CONECT 411 405 CONECT 412 405 CONECT 413 404 414 415 CONECT 414 413 CONECT 415 413 416 566 CONECT 416 415 417 564 573 CONECT 417 416 418 419 CONECT 418 417 CONECT 419 417 420 563 CONECT 420 419 421 551 562 CONECT 421 420 422 423 CONECT 422 421 CONECT 423 421 424 550 CONECT 424 423 425 433 549 CONECT 425 424 426 431 432 CONECT 426 425 427 CONECT 427 426 428 429 430 CONECT 428 427 CONECT 429 427 CONECT 430 427 CONECT 431 425 CONECT 432 425 CONECT 433 424 434 435 CONECT 434 433 CONECT 435 433 436 541 CONECT 436 435 437 539 548 CONECT 437 436 438 439 CONECT 438 437 CONECT 439 437 440 531 CONECT 440 439 441 529 538 CONECT 441 440 442 443 CONECT 442 441 CONECT 443 441 444 528 CONECT 444 443 445 526 527 CONECT 445 444 446 447 CONECT 446 445 CONECT 447 445 448 525 CONECT 448 447 449 509 524 CONECT 449 448 450 451 CONECT 450 449 CONECT 451 449 452 508 CONECT 452 451 453 491 507 CONECT 453 452 454 455 CONECT 454 453 CONECT 455 453 456 490 CONECT 456 455 457 476 489 CONECT 457 456 458 459 CONECT 458 457 CONECT 459 457 460 475 CONECT 460 459 461 464 474 CONECT 461 460 462 463 CONECT 462 461 CONECT 463 461 CONECT 464 460 465 469 473 CONECT 465 464 466 467 468 CONECT 466 465 CONECT 467 465 CONECT 468 465 CONECT 469 464 470 471 472 CONECT 470 469 CONECT 471 469 CONECT 472 469 CONECT 473 464 CONECT 474 460 CONECT 475 459 CONECT 476 456 477 487 488 CONECT 477 476 478 482 486 CONECT 478 477 479 480 481 CONECT 479 478 CONECT 480 478 CONECT 481 478 CONECT 482 477 483 484 485 CONECT 483 482 CONECT 484 482 CONECT 485 482 CONECT 486 477 CONECT 487 476 CONECT 488 476 CONECT 489 456 CONECT 490 455 CONECT 491 452 492 505 506 CONECT 492 491 493 503 504 CONECT 493 492 494 501 502 CONECT 494 493 495 499 500 CONECT 495 494 496 497 498 CONECT 496 495 CONECT 497 495 CONECT 498 495 CONECT 499 494 CONECT 500 494 CONECT 501 493 CONECT 502 493 CONECT 503 492 CONECT 504 492 CONECT 505 491 CONECT 506 491 CONECT 507 452 CONECT 508 451 CONECT 509 448 510 522 523 CONECT 510 509 511 515 CONECT 511 510 512 521 CONECT 512 511 513 520 CONECT 513 512 514 518 CONECT 514 513 515 517 CONECT 515 510 514 516 CONECT 516 515 CONECT 517 514 CONECT 518 513 519 CONECT 519 518 CONECT 520 512 CONECT 521 511 CONECT 522 509 CONECT 523 509 CONECT 524 448 CONECT 525 447 CONECT 526 444 CONECT 527 444 CONECT 528 443 CONECT 529 440 530 536 537 CONECT 530 529 531 534 535 CONECT 531 439 530 532 533 CONECT 532 531 CONECT 533 531 CONECT 534 530 CONECT 535 530 CONECT 536 529 CONECT 537 529 CONECT 538 440 CONECT 539 436 540 546 547 CONECT 540 539 541 544 545 CONECT 541 435 540 542 543 CONECT 542 541 CONECT 543 541 CONECT 544 540 CONECT 545 540 CONECT 546 539 CONECT 547 539 CONECT 548 436 CONECT 549 424 CONECT 550 423 CONECT 551 420 552 560 561 CONECT 552 551 553 558 559 CONECT 553 552 554 CONECT 554 553 555 556 557 CONECT 555 554 CONECT 556 554 CONECT 557 554 CONECT 558 552 CONECT 559 552 CONECT 560 551 CONECT 561 551 CONECT 562 420 CONECT 563 419 CONECT 564 416 565 571 572 CONECT 565 564 566 569 570 CONECT 566 415 565 567 568 CONECT 567 566 CONECT 568 566 CONECT 569 565 CONECT 570 565 CONECT 571 564 CONECT 572 564 CONECT 573 416 CONECT 574 404 CONECT 575 403 CONECT 576 400 577 587 588 CONECT 577 576 578 582 586 CONECT 578 577 579 580 581 CONECT 579 578 CONECT 580 578 CONECT 581 578 CONECT 582 577 583 584 585 CONECT 583 582 CONECT 584 582 CONECT 585 582 CONECT 586 577 CONECT 587 576 CONECT 588 576 CONECT 589 400 CONECT 590 399 CONECT 591 396 592 598 599 CONECT 592 591 593 596 597 CONECT 593 395 592 594 595 CONECT 594 593 CONECT 595 593 CONECT 596 592 CONECT 597 592 CONECT 598 591 CONECT 599 591 CONECT 600 396 CONECT 601 392 602 603 604 CONECT 602 601 CONECT 603 601 CONECT 604 601 CONECT 605 392 CONECT 606 391 CONECT 607 391 CONECT 608 391 MASTER 0 0 0 0 0 0 0 0 607 1 222 3 END
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Entry Information
PDB ID
2n8t
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Rat neuronal precursor cell-expressed developmentally downregulated 4 (Nedd4) WW2 domain
Ligand Name
14-mer
EC.Number
E.C.6.3.2
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=0.43mM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) J.Biol.Chem. Vol. : pp. 7637-7650
Ligand Properties
Formula
C
6
8
H
1
1
5
N
1
5
O
2
4
P
2
S
Molecular Weight
1620.740
Exact Mass
1619.740
No. of atoms
225
No. of bonds
229
Polar Surface Area
648.27
LOGP Value
-6.24 (
Computed with XLOGP3
)
-1.87 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 12
No. of Hydrogen Bond Acceptors: 22
No. of Rotatable Bonds: 54
No. of Nitrogen and Oxygen Atoms: 39
No. of Rings: 5
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)CC(C)C)COP(O)(O)O)CCSC)COP(O)(O)O
InChI String
InChI=1S/C68H115N15O24P2S/c1-37(2)31-45(76-63(93)51-17-12-26-80(51)64(94)40(7)70)58(88)78-48(35-106-108(100,101)102)65(95)81-27-13-18-52(81)62(92)74-44(24-30-110-8)57(87)77-49(36-107-109(103,104)105)66(96)83-29-14-19-53(83)67(97)82-28-11-16-50(82)61(91)71-34-54(85)72-47(33-41-20-22-42(84)23-21-41)59(89)73-43(15-9-10-25-69)56(86)75-46(32-38(3)4)60(90)79-55(39(5)6)68(98)99/h20-23,37-40,43-53,55,84,100-105,108-109H,9-19,24-36,69-70H2,1-8H3,(H,71,91)(H,72,85)(H,73,89)(H,74,92)(H,75,86)(H,76,93)(H,77,87)(H,78,88)(H,79,90)(H,98,99)/p+2/t40-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-/m0/s1
Links to External Databases
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UniProtKB AC
UniProt accession number (AC):
P08050
Q62940
Entrez Gene ID
NCBI Entrez Gene ID:
24392
25489
ASD
Information of known allosteric effects of PDB entries
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