Browse entries in the PDBbind-CN Database
HEADER 2JUP_COMPLEX COMPND 2JUP_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 W 37 GLY ALA THR ALA VAL SER GLU TRP THR GLU TYR LYS THR SEQRES 2 W 37 ALA ASP GLY LYS THR TYR TYR TYR ASN ASN ARG THR LEU SEQRES 3 W 37 GLU SER THR TRP GLU LYS PRO GLN GLU LEU LYS HET GLY A 38 132 ATOM 1 N GLY W 1 -10.921 -22.827 -8.038 1.00 0.00 N ATOM 2 CA GLY W 1 -9.451 -22.992 -7.950 1.00 0.00 C ATOM 3 C GLY W 1 -8.713 -21.857 -8.627 1.00 0.00 C ATOM 4 O GLY W 1 -7.993 -22.068 -9.604 1.00 0.00 O ATOM 5 HA3 GLY W 1 -9.172 -23.930 -8.430 1.00 0.00 H ATOM 6 HA2 GLY W 1 -9.162 -23.023 -6.899 1.00 0.00 H ATOM 7 HN3 GLY W 1 -11.207 -22.803 -9.038 1.00 0.00 H ATOM 8 HN2 GLY W 1 -11.197 -21.937 -7.576 1.00 0.00 H ATOM 9 HN1 GLY W 1 -11.387 -23.625 -7.562 1.00 0.00 H ATOM 10 N ALA W 2 -8.903 -20.650 -8.116 1.00 0.00 N ATOM 11 CA ALA W 2 -8.263 -19.469 -8.669 1.00 0.00 C ATOM 12 C ALA W 2 -7.934 -18.478 -7.563 1.00 0.00 C ATOM 13 O ALA W 2 -8.679 -18.348 -6.591 1.00 0.00 O ATOM 14 CB ALA W 2 -9.164 -18.824 -9.711 1.00 0.00 C ATOM 15 HA ALA W 2 -7.332 -19.768 -9.151 1.00 0.00 H ATOM 16 HB1 ALA W 2 -9.356 -19.536 -10.514 1.00 0.00 H ATOM 17 HB2 ALA W 2 -10.107 -18.536 -9.246 1.00 0.00 H ATOM 18 HB3 ALA W 2 -8.672 -17.940 -10.117 1.00 0.00 H ATOM 19 H ALA W 2 -9.530 -20.544 -7.293 1.00 0.00 H ATOM 20 N THR W 3 -6.816 -17.794 -7.707 1.00 0.00 N ATOM 21 CA THR W 3 -6.408 -16.801 -6.735 1.00 0.00 C ATOM 22 C THR W 3 -6.764 -15.403 -7.241 1.00 0.00 C ATOM 23 O THR W 3 -7.117 -15.233 -8.411 1.00 0.00 O ATOM 24 CB THR W 3 -4.894 -16.895 -6.440 1.00 0.00 C ATOM 25 OG1 THR W 3 -4.558 -16.076 -5.316 1.00 0.00 O ATOM 26 CG2 THR W 3 -4.076 -16.470 -7.647 1.00 0.00 C ATOM 27 HA THR W 3 -6.942 -16.994 -5.804 1.00 0.00 H ATOM 28 HB THR W 3 -4.659 -17.935 -6.212 1.00 0.00 H ATOM 29 HG1 THR W 3 -3.587 -16.145 -5.138 1.00 0.00 H ATOM 30 HG23 THR W 3 -4.336 -17.097 -8.500 1.00 0.00 H ATOM 31 HG21 THR W 3 -4.292 -15.428 -7.882 1.00 0.00 H ATOM 32 HG22 THR W 3 -3.015 -16.581 -7.423 1.00 0.00 H ATOM 33 H THR W 3 -6.214 -17.971 -8.536 1.00 0.00 H ATOM 34 N ALA W 4 -6.677 -14.411 -6.368 1.00 0.00 N ATOM 35 CA ALA W 4 -7.026 -13.047 -6.730 1.00 0.00 C ATOM 36 C ALA W 4 -5.864 -12.096 -6.496 1.00 0.00 C ATOM 37 O ALA W 4 -5.124 -12.223 -5.520 1.00 0.00 O ATOM 38 CB ALA W 4 -8.244 -12.585 -5.944 1.00 0.00 C ATOM 39 HA ALA W 4 -7.262 -13.037 -7.794 1.00 0.00 H ATOM 40 HB1 ALA W 4 -9.087 -13.239 -6.166 1.00 0.00 H ATOM 41 HB2 ALA W 4 -8.023 -12.624 -4.877 1.00 0.00 H ATOM 42 HB3 ALA W 4 -8.491 -11.562 -6.228 1.00 0.00 H ATOM 43 H ALA W 4 -6.351 -14.612 -5.401 1.00 0.00 H ATOM 44 N VAL W 5 -5.693 -11.158 -7.406 1.00 0.00 N ATOM 45 CA VAL W 5 -4.728 -10.094 -7.224 1.00 0.00 C ATOM 46 C VAL W 5 -5.435 -8.753 -7.261 1.00 0.00 C ATOM 47 O VAL W 5 -6.045 -8.368 -8.263 1.00 0.00 O ATOM 48 CB VAL W 5 -3.583 -10.152 -8.251 1.00 0.00 C ATOM 49 CG1 VAL W 5 -4.151 -10.351 -9.629 1.00 0.00 C ATOM 50 CG2 VAL W 5 -2.710 -8.902 -8.197 1.00 0.00 C ATOM 51 HA VAL W 5 -4.263 -10.228 -6.247 1.00 0.00 H ATOM 52 HB VAL W 5 -2.942 -10.998 -8.002 1.00 0.00 H ATOM 53 HG11 VAL W 5 -4.712 -11.285 -9.658 1.00 0.00 H ATOM 54 HG12 VAL W 5 -4.814 -9.520 -9.871 1.00 0.00 H ATOM 55 HG13 VAL W 5 -3.338 -10.392 -10.353 1.00 0.00 H ATOM 56 HG21 VAL W 5 -3.320 -8.025 -8.413 1.00 0.00 H ATOM 57 HG22 VAL W 5 -2.274 -8.807 -7.202 1.00 0.00 H ATOM 58 HG23 VAL W 5 -1.914 -8.984 -8.937 1.00 0.00 H ATOM 59 H VAL W 5 -6.264 -11.183 -8.275 1.00 0.00 H ATOM 60 N SER W 6 -5.372 -8.068 -6.140 1.00 0.00 N ATOM 61 CA SER W 6 -6.055 -6.800 -5.967 1.00 0.00 C ATOM 62 C SER W 6 -5.226 -5.651 -6.483 1.00 0.00 C ATOM 63 O SER W 6 -4.137 -5.853 -7.022 1.00 0.00 O ATOM 64 CB SER W 6 -6.418 -6.603 -4.503 1.00 0.00 C ATOM 65 OG SER W 6 -7.214 -7.676 -4.030 1.00 0.00 O ATOM 66 HA SER W 6 -6.973 -6.820 -6.555 1.00 0.00 H ATOM 67 HB2 SER W 6 -6.974 -5.672 -4.395 1.00 0.00 H ATOM 68 HB3 SER W 6 -5.503 -6.549 -3.912 1.00 0.00 H ATOM 69 HG SER W 6 -7.437 -7.525 -3.077 1.00 0.00 H ATOM 70 H SER W 6 -4.813 -8.449 -5.350 1.00 0.00 H ATOM 71 N GLU W 7 -5.742 -4.449 -6.319 1.00 0.00 N ATOM 72 CA GLU W 7 -5.008 -3.283 -6.723 1.00 0.00 C ATOM 73 C GLU W 7 -3.916 -3.061 -5.709 1.00 0.00 C ATOM 74 O GLU W 7 -4.178 -2.722 -4.555 1.00 0.00 O ATOM 75 CB GLU W 7 -5.919 -2.051 -6.819 1.00 0.00 C ATOM 76 CG GLU W 7 -5.164 -0.728 -6.950 1.00 0.00 C ATOM 77 CD GLU W 7 -4.445 -0.560 -8.277 1.00 0.00 C ATOM 78 OE1 GLU W 7 -3.602 -1.412 -8.613 1.00 0.00 O ATOM 79 OE2 GLU W 7 -4.708 0.445 -8.976 1.00 0.00 O ATOM 80 HA GLU W 7 -4.585 -3.436 -7.716 1.00 0.00 H ATOM 81 HB2 GLU W 7 -6.562 -2.167 -7.692 1.00 0.00 H ATOM 82 HB3 GLU W 7 -6.533 -2.008 -5.920 1.00 0.00 H ATOM 83 HG2 GLU W 7 -5.879 0.088 -6.841 1.00 0.00 H ATOM 84 HG3 GLU W 7 -4.426 -0.673 -6.150 1.00 0.00 H ATOM 85 H GLU W 7 -6.686 -4.345 -5.895 1.00 0.00 H ATOM 86 N TRP W 8 -2.705 -3.295 -6.152 1.00 0.00 N ATOM 87 CA TRP W 8 -1.534 -3.174 -5.305 1.00 0.00 C ATOM 88 C TRP W 8 -0.647 -2.062 -5.847 1.00 0.00 C ATOM 89 O TRP W 8 0.180 -2.288 -6.730 1.00 0.00 O ATOM 90 CB TRP W 8 -0.696 -4.476 -5.300 1.00 0.00 C ATOM 91 CG TRP W 8 -1.432 -5.753 -4.969 1.00 0.00 C ATOM 92 CD1 TRP W 8 -1.320 -6.955 -5.612 1.00 0.00 C ATOM 93 CD2 TRP W 8 -2.381 -5.953 -3.934 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.119 -7.896 -5.008 1.00 0.00 N ATOM 95 CE2 TRP W 8 -2.797 -7.298 -3.985 1.00 0.00 C ATOM 96 CE3 TRP W 8 -2.914 -5.127 -2.969 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -3.730 -7.823 -3.091 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -3.847 -5.644 -2.104 1.00 0.00 C ATOM 99 CH2 TRP W 8 -4.251 -6.966 -2.161 1.00 0.00 C ATOM 100 HA TRP W 8 -1.876 -2.964 -4.292 1.00 0.00 H ATOM 101 HB2 TRP W 8 -0.260 -4.593 -6.292 1.00 0.00 H ATOM 102 HB3 TRP W 8 0.101 -4.354 -4.567 1.00 0.00 H ATOM 103 HE1 TRP W 8 -2.194 -8.896 -5.284 1.00 0.00 H ATOM 104 HD1 TRP W 8 -0.687 -7.140 -6.480 1.00 0.00 H ATOM 105 HZ2 TRP W 8 -4.031 -8.870 -3.132 1.00 0.00 H ATOM 106 HH2 TRP W 8 -4.996 -7.330 -1.454 1.00 0.00 H ATOM 107 HZ3 TRP W 8 -4.283 -4.991 -1.348 1.00 0.00 H ATOM 108 HE3 TRP W 8 -2.602 -4.085 -2.894 1.00 0.00 H ATOM 109 H TRP W 8 -2.579 -3.577 -7.145 1.00 0.00 H ATOM 110 N THR W 9 -0.847 -0.853 -5.352 1.00 0.00 N ATOM 111 CA THR W 9 -0.015 0.261 -5.764 1.00 0.00 C ATOM 112 C THR W 9 1.084 0.495 -4.783 1.00 0.00 C ATOM 113 O THR W 9 1.168 -0.114 -3.714 1.00 0.00 O ATOM 114 CB THR W 9 -0.800 1.592 -5.942 1.00 0.00 C ATOM 115 OG1 THR W 9 0.047 2.718 -6.225 1.00 0.00 O ATOM 116 CG2 THR W 9 -1.661 1.900 -4.724 1.00 0.00 C ATOM 117 HA THR W 9 0.386 -0.026 -6.736 1.00 0.00 H ATOM 118 HB THR W 9 -1.440 1.435 -6.810 1.00 0.00 H ATOM 119 HG1 THR W 9 -0.509 3.531 -6.327 1.00 0.00 H ATOM 120 HG23 THR W 9 -2.303 1.046 -4.509 1.00 0.00 H ATOM 121 HG21 THR W 9 -1.018 2.097 -3.866 1.00 0.00 H ATOM 122 HG22 THR W 9 -2.276 2.777 -4.928 1.00 0.00 H ATOM 123 H THR W 9 -1.608 -0.699 -4.660 1.00 0.00 H ATOM 124 N GLU W 10 1.852 1.456 -5.155 1.00 0.00 N ATOM 125 CA GLU W 10 3.011 1.860 -4.400 1.00 0.00 C ATOM 126 C GLU W 10 2.748 3.187 -3.744 1.00 0.00 C ATOM 127 O GLU W 10 2.724 4.236 -4.385 1.00 0.00 O ATOM 128 CB GLU W 10 4.258 1.970 -5.254 1.00 0.00 C ATOM 129 CG GLU W 10 4.709 0.669 -5.883 1.00 0.00 C ATOM 130 CD GLU W 10 6.129 0.759 -6.392 1.00 0.00 C ATOM 131 OE1 GLU W 10 6.332 1.285 -7.501 1.00 0.00 O ATOM 132 OE2 GLU W 10 7.053 0.319 -5.669 1.00 0.00 O ATOM 133 HA GLU W 10 3.190 1.086 -3.653 1.00 0.00 H ATOM 134 HB2 GLU W 10 4.061 2.684 -6.054 1.00 0.00 H ATOM 135 HB3 GLU W 10 5.068 2.343 -4.627 1.00 0.00 H ATOM 136 HG2 GLU W 10 4.650 -0.124 -5.137 1.00 0.00 H ATOM 137 HG3 GLU W 10 4.049 0.431 -6.717 1.00 0.00 H ATOM 138 H GLU W 10 1.628 1.962 -6.036 1.00 0.00 H ATOM 139 N TYR W 11 2.528 3.125 -2.469 1.00 0.00 N ATOM 140 CA TYR W 11 2.331 4.301 -1.676 1.00 0.00 C ATOM 141 C TYR W 11 3.353 4.299 -0.556 1.00 0.00 C ATOM 142 O TYR W 11 3.073 3.925 0.575 1.00 0.00 O ATOM 143 CB TYR W 11 0.905 4.344 -1.137 1.00 0.00 C ATOM 144 CG TYR W 11 0.067 5.443 -1.753 1.00 0.00 C ATOM 145 CD1 TYR W 11 0.531 6.744 -1.761 1.00 0.00 C ATOM 146 CD2 TYR W 11 -1.177 5.186 -2.316 1.00 0.00 C ATOM 147 CE1 TYR W 11 -0.207 7.773 -2.299 1.00 0.00 C ATOM 148 CE2 TYR W 11 -1.934 6.207 -2.864 1.00 0.00 C ATOM 149 CZ TYR W 11 -1.448 7.501 -2.850 1.00 0.00 C ATOM 150 OH TYR W 11 -2.197 8.518 -3.393 1.00 0.00 O ATOM 151 HA TYR W 11 2.470 5.196 -2.283 1.00 0.00 H ATOM 152 HB3 TYR W 11 0.946 4.502 -0.059 1.00 0.00 H ATOM 153 HB2 TYR W 11 0.427 3.386 -1.344 1.00 0.00 H ATOM 154 HD2 TYR W 11 -1.562 4.166 -2.326 1.00 0.00 H ATOM 155 HE2 TYR W 11 -2.908 5.992 -3.304 1.00 0.00 H ATOM 156 HE1 TYR W 11 0.181 8.792 -2.292 1.00 0.00 H ATOM 157 HD1 TYR W 11 1.508 6.961 -1.329 1.00 0.00 H ATOM 158 HH TYR W 11 -1.707 9.373 -3.301 1.00 0.00 H ATOM 159 H TYR W 11 2.493 2.194 -2.008 1.00 0.00 H ATOM 160 N LYS W 12 4.563 4.660 -0.906 1.00 0.00 N ATOM 161 CA LYS W 12 5.656 4.588 0.032 1.00 0.00 C ATOM 162 C LYS W 12 5.768 5.883 0.819 1.00 0.00 C ATOM 163 O LYS W 12 5.868 6.968 0.251 1.00 0.00 O ATOM 164 CB LYS W 12 6.957 4.220 -0.703 1.00 0.00 C ATOM 165 CG LYS W 12 7.207 5.019 -1.975 1.00 0.00 C ATOM 166 CD LYS W 12 8.199 4.313 -2.890 1.00 0.00 C ATOM 167 CE LYS W 12 7.618 3.016 -3.436 1.00 0.00 C ATOM 168 NZ LYS W 12 8.563 2.307 -4.339 1.00 0.00 N ATOM 169 HA LYS W 12 5.464 3.798 0.759 1.00 0.00 H ATOM 170 HB2 LYS W 12 7.792 4.389 -0.024 1.00 0.00 H ATOM 171 HB3 LYS W 12 6.913 3.163 -0.967 1.00 0.00 H ATOM 172 HG2 LYS W 12 6.263 5.146 -2.505 1.00 0.00 H ATOM 173 HG3 LYS W 12 7.606 5.997 -1.707 1.00 0.00 H ATOM 174 HD2 LYS W 12 8.445 4.971 -3.723 1.00 0.00 H ATOM 175 HD3 LYS W 12 9.105 4.088 -2.327 1.00 0.00 H ATOM 176 HE2 LYS W 12 6.709 3.246 -3.991 1.00 0.00 H ATOM 177 HE3 LYS W 12 7.375 2.361 -2.599 1.00 0.00 H ATOM 178 HZ1 LYS W 12 8.795 2.920 -5.146 1.00 0.00 H ATOM 179 HZ2 LYS W 12 9.432 2.075 -3.817 1.00 0.00 H ATOM 180 HZ3 LYS W 12 8.120 1.431 -4.684 1.00 0.00 H ATOM 181 H LYS W 12 4.737 5.003 -1.872 1.00 0.00 H ATOM 182 N THR W 13 5.718 5.747 2.135 1.00 0.00 N ATOM 183 CA THR W 13 5.666 6.885 3.034 1.00 0.00 C ATOM 184 C THR W 13 7.070 7.429 3.307 1.00 0.00 C ATOM 185 O THR W 13 8.050 6.951 2.733 1.00 0.00 O ATOM 186 CB THR W 13 4.980 6.472 4.351 1.00 0.00 C ATOM 187 OG1 THR W 13 5.736 5.434 4.988 1.00 0.00 O ATOM 188 CG2 THR W 13 3.577 5.967 4.084 1.00 0.00 C ATOM 189 HA THR W 13 5.087 7.679 2.563 1.00 0.00 H ATOM 190 HB THR W 13 4.929 7.346 5.000 1.00 0.00 H ATOM 191 HG1 THR W 13 6.649 5.764 5.183 1.00 0.00 H ATOM 192 HG23 THR W 13 2.996 6.752 3.599 1.00 0.00 H ATOM 193 HG21 THR W 13 3.624 5.094 3.434 1.00 0.00 H ATOM 194 HG22 THR W 13 3.105 5.694 5.028 1.00 0.00 H ATOM 195 H THR W 13 5.716 4.789 2.540 1.00 0.00 H ATOM 196 N ALA W 14 7.173 8.407 4.205 1.00 0.00 N ATOM 197 CA ALA W 14 8.451 9.065 4.491 1.00 0.00 C ATOM 198 C ALA W 14 9.398 8.164 5.285 1.00 0.00 C ATOM 199 O ALA W 14 10.460 8.601 5.732 1.00 0.00 O ATOM 200 CB ALA W 14 8.214 10.362 5.247 1.00 0.00 C ATOM 201 HA ALA W 14 8.927 9.280 3.534 1.00 0.00 H ATOM 202 HB1 ALA W 14 7.597 11.026 4.642 1.00 0.00 H ATOM 203 HB2 ALA W 14 7.705 10.146 6.186 1.00 0.00 H ATOM 204 HB3 ALA W 14 9.171 10.841 5.453 1.00 0.00 H ATOM 205 H ALA W 14 6.322 8.713 4.718 1.00 0.00 H ATOM 206 N ASP W 15 9.013 6.910 5.449 1.00 0.00 N ATOM 207 CA ASP W 15 9.822 5.934 6.172 1.00 0.00 C ATOM 208 C ASP W 15 10.853 5.299 5.249 1.00 0.00 C ATOM 209 O ASP W 15 11.811 4.682 5.711 1.00 0.00 O ATOM 210 CB ASP W 15 8.936 4.833 6.763 1.00 0.00 C ATOM 211 CG ASP W 15 7.944 5.352 7.777 1.00 0.00 C ATOM 212 OD1 ASP W 15 6.849 5.792 7.370 1.00 0.00 O ATOM 213 OD2 ASP W 15 8.252 5.312 8.990 1.00 0.00 O ATOM 214 HA ASP W 15 10.335 6.460 6.978 1.00 0.00 H ATOM 215 HB2 ASP W 15 8.386 4.357 5.951 1.00 0.00 H ATOM 216 HB3 ASP W 15 9.575 4.096 7.249 1.00 0.00 H ATOM 217 H ASP W 15 8.102 6.608 5.049 1.00 0.00 H ATOM 218 N GLY W 16 10.658 5.466 3.944 1.00 0.00 N ATOM 219 CA GLY W 16 11.485 4.763 2.981 1.00 0.00 C ATOM 220 C GLY W 16 10.997 3.343 2.794 1.00 0.00 C ATOM 221 O GLY W 16 11.681 2.491 2.223 1.00 0.00 O ATOM 222 HA3 GLY W 16 12.514 4.744 3.339 1.00 0.00 H ATOM 223 HA2 GLY W 16 11.444 5.285 2.025 1.00 0.00 H ATOM 224 H GLY W 16 9.908 6.105 3.612 1.00 0.00 H ATOM 225 N LYS W 17 9.798 3.100 3.296 1.00 0.00 N ATOM 226 CA LYS W 17 9.171 1.799 3.206 1.00 0.00 C ATOM 227 C LYS W 17 8.130 1.811 2.095 1.00 0.00 C ATOM 228 O LYS W 17 7.367 2.770 1.970 1.00 0.00 O ATOM 229 CB LYS W 17 8.506 1.437 4.544 1.00 0.00 C ATOM 230 CG LYS W 17 7.778 0.102 4.532 1.00 0.00 C ATOM 231 CD LYS W 17 8.730 -1.052 4.272 1.00 0.00 C ATOM 232 CE LYS W 17 8.005 -2.386 4.252 1.00 0.00 C ATOM 233 NZ LYS W 17 6.970 -2.447 3.181 1.00 0.00 N ATOM 234 HA LYS W 17 9.931 1.051 2.980 1.00 0.00 H ATOM 235 HB2 LYS W 17 9.279 1.399 5.312 1.00 0.00 H ATOM 236 HB3 LYS W 17 7.787 2.218 4.792 1.00 0.00 H ATOM 237 HG2 LYS W 17 7.296 -0.047 5.498 1.00 0.00 H ATOM 238 HG3 LYS W 17 7.020 0.119 3.749 1.00 0.00 H ATOM 239 HD2 LYS W 17 9.216 -0.899 3.308 1.00 0.00 H ATOM 240 HD3 LYS W 17 9.485 -1.072 5.058 1.00 0.00 H ATOM 241 HE2 LYS W 17 7.522 -2.538 5.217 1.00 0.00 H ATOM 242 HE3 LYS W 17 8.733 -3.179 4.083 1.00 0.00 H ATOM 243 HZ1 LYS W 17 6.266 -1.698 3.338 1.00 0.00 H ATOM 244 HZ2 LYS W 17 7.423 -2.310 2.255 1.00 0.00 H ATOM 245 HZ3 LYS W 17 6.502 -3.375 3.206 1.00 0.00 H ATOM 246 H LYS W 17 9.288 3.871 3.772 1.00 0.00 H ATOM 247 N THR W 18 8.087 0.747 1.311 1.00 0.00 N ATOM 248 CA THR W 18 7.098 0.630 0.259 1.00 0.00 C ATOM 249 C THR W 18 5.796 0.122 0.845 1.00 0.00 C ATOM 250 O THR W 18 5.631 -1.074 1.087 1.00 0.00 O ATOM 251 CB THR W 18 7.560 -0.336 -0.848 1.00 0.00 C ATOM 252 OG1 THR W 18 8.872 0.019 -1.298 1.00 0.00 O ATOM 253 CG2 THR W 18 6.593 -0.318 -2.024 1.00 0.00 C ATOM 254 HA THR W 18 6.960 1.617 -0.182 1.00 0.00 H ATOM 255 HB THR W 18 7.581 -1.343 -0.430 1.00 0.00 H ATOM 256 HG1 THR W 18 9.157 -0.609 -2.009 1.00 0.00 H ATOM 257 HG23 THR W 18 5.596 -0.589 -1.677 1.00 0.00 H ATOM 258 HG21 THR W 18 6.569 0.682 -2.458 1.00 0.00 H ATOM 259 HG22 THR W 18 6.924 -1.034 -2.776 1.00 0.00 H ATOM 260 H THR W 18 8.776 -0.020 1.452 1.00 0.00 H ATOM 261 N TYR W 19 4.899 1.052 1.114 1.00 0.00 N ATOM 262 CA TYR W 19 3.601 0.742 1.658 1.00 0.00 C ATOM 263 C TYR W 19 2.629 0.602 0.493 1.00 0.00 C ATOM 264 O TYR W 19 2.691 1.358 -0.470 1.00 0.00 O ATOM 265 CB TYR W 19 3.251 1.858 2.677 1.00 0.00 C ATOM 266 CG TYR W 19 1.788 2.225 2.893 1.00 0.00 C ATOM 267 CD1 TYR W 19 0.756 1.288 2.836 1.00 0.00 C ATOM 268 CD2 TYR W 19 1.438 3.544 3.192 1.00 0.00 C ATOM 269 CE1 TYR W 19 -0.556 1.650 3.055 1.00 0.00 C ATOM 270 CE2 TYR W 19 0.154 3.892 3.410 1.00 0.00 C ATOM 271 CZ TYR W 19 -0.851 2.956 3.343 1.00 0.00 C ATOM 272 OH TYR W 19 -2.151 3.323 3.578 1.00 0.00 O ATOM 273 HA TYR W 19 3.559 -0.202 2.201 1.00 0.00 H ATOM 274 HB3 TYR W 19 3.763 2.763 2.350 1.00 0.00 H ATOM 275 HB2 TYR W 19 3.649 1.546 3.643 1.00 0.00 H ATOM 276 HD2 TYR W 19 2.216 4.305 3.250 1.00 0.00 H ATOM 277 HE2 TYR W 19 -0.091 4.928 3.642 1.00 0.00 H ATOM 278 HE1 TYR W 19 -1.350 0.905 3.000 1.00 0.00 H ATOM 279 HD1 TYR W 19 0.992 0.247 2.614 1.00 0.00 H ATOM 280 HH TYR W 19 -2.738 2.531 3.489 1.00 0.00 H ATOM 281 H TYR W 19 5.138 2.047 0.926 1.00 0.00 H ATOM 282 N TYR W 20 1.776 -0.398 0.541 1.00 0.00 N ATOM 283 CA TYR W 20 0.861 -0.644 -0.555 1.00 0.00 C ATOM 284 C TYR W 20 -0.531 -0.202 -0.155 1.00 0.00 C ATOM 285 O TYR W 20 -0.990 -0.503 0.948 1.00 0.00 O ATOM 286 CB TYR W 20 0.811 -2.135 -0.930 1.00 0.00 C ATOM 287 CG TYR W 20 2.135 -2.771 -1.315 1.00 0.00 C ATOM 288 CD1 TYR W 20 3.001 -3.360 -0.377 1.00 0.00 C ATOM 289 CD2 TYR W 20 2.498 -2.818 -2.655 1.00 0.00 C ATOM 290 CE1 TYR W 20 4.173 -3.958 -0.786 1.00 0.00 C ATOM 291 CE2 TYR W 20 3.672 -3.415 -3.058 1.00 0.00 C ATOM 292 CZ TYR W 20 4.505 -3.984 -2.123 1.00 0.00 C ATOM 293 OH TYR W 20 5.679 -4.582 -2.529 1.00 0.00 O ATOM 294 HA TYR W 20 1.217 -0.080 -1.418 1.00 0.00 H ATOM 295 HB3 TYR W 20 0.131 -2.244 -1.775 1.00 0.00 H ATOM 296 HB2 TYR W 20 0.415 -2.681 -0.074 1.00 0.00 H ATOM 297 HD2 TYR W 20 1.841 -2.374 -3.402 1.00 0.00 H ATOM 298 HE2 TYR W 20 3.940 -3.436 -4.114 1.00 0.00 H ATOM 299 HE1 TYR W 20 4.838 -4.411 -0.051 1.00 0.00 H ATOM 300 HD1 TYR W 20 2.743 -3.343 0.682 1.00 0.00 H ATOM 301 HH TYR W 20 6.157 -4.938 -1.739 1.00 0.00 H ATOM 302 H TYR W 20 1.758 -1.019 1.375 1.00 0.00 H ATOM 303 N TYR W 21 -1.222 0.485 -1.042 1.00 0.00 N ATOM 304 CA TYR W 21 -2.600 0.853 -0.759 1.00 0.00 C ATOM 305 C TYR W 21 -3.489 0.107 -1.722 1.00 0.00 C ATOM 306 O TYR W 21 -3.473 0.321 -2.932 1.00 0.00 O ATOM 307 CB TYR W 21 -2.857 2.363 -0.842 1.00 0.00 C ATOM 308 CG TYR W 21 -4.273 2.770 -0.438 1.00 0.00 C ATOM 309 CD1 TYR W 21 -5.342 2.589 -1.314 1.00 0.00 C ATOM 310 CD2 TYR W 21 -4.547 3.340 0.813 1.00 0.00 C ATOM 311 CE1 TYR W 21 -6.625 2.957 -0.965 1.00 0.00 C ATOM 312 CE2 TYR W 21 -5.835 3.706 1.161 1.00 0.00 C ATOM 313 CZ TYR W 21 -6.867 3.512 0.271 1.00 0.00 C ATOM 314 OH TYR W 21 -8.150 3.877 0.614 1.00 0.00 O ATOM 315 HA TYR W 21 -2.822 0.578 0.272 1.00 0.00 H ATOM 316 HB3 TYR W 21 -2.686 2.685 -1.869 1.00 0.00 H ATOM 317 HB2 TYR W 21 -2.152 2.869 -0.182 1.00 0.00 H ATOM 318 HD2 TYR W 21 -3.734 3.497 1.522 1.00 0.00 H ATOM 319 HE2 TYR W 21 -6.032 4.147 2.138 1.00 0.00 H ATOM 320 HE1 TYR W 21 -7.446 2.808 -1.667 1.00 0.00 H ATOM 321 HD1 TYR W 21 -5.161 2.148 -2.294 1.00 0.00 H ATOM 322 HH TYR W 21 -8.762 3.669 -0.136 1.00 0.00 H ATOM 323 H TYR W 21 -0.783 0.763 -1.943 1.00 0.00 H ATOM 324 N ASN W 22 -4.236 -0.790 -1.150 1.00 0.00 N ATOM 325 CA ASN W 22 -5.036 -1.724 -1.889 1.00 0.00 C ATOM 326 C ASN W 22 -6.404 -1.144 -2.191 1.00 0.00 C ATOM 327 O ASN W 22 -7.085 -0.646 -1.308 1.00 0.00 O ATOM 328 CB ASN W 22 -5.180 -2.987 -1.051 1.00 0.00 C ATOM 329 CG ASN W 22 -6.189 -3.964 -1.599 1.00 0.00 C ATOM 330 OD1 ASN W 22 -6.820 -4.684 -0.839 1.00 0.00 O ATOM 331 ND2 ASN W 22 -6.309 -4.038 -2.917 1.00 0.00 N ATOM 332 HA ASN W 22 -4.554 -1.948 -2.840 1.00 0.00 H ATOM 333 HB2 ASN W 22 -4.210 -3.482 -1.005 1.00 0.00 H ATOM 334 HB3 ASN W 22 -5.488 -2.700 -0.046 1.00 0.00 H ATOM 335 HD22 ASN W 22 -5.752 -3.405 -3.526 1.00 0.00 H ATOM 336 HD21 ASN W 22 -6.960 -4.729 -3.342 1.00 0.00 H ATOM 337 H ASN W 22 -4.255 -0.832 -0.111 1.00 0.00 H ATOM 338 N ASN W 23 -6.814 -1.210 -3.436 1.00 0.00 N ATOM 339 CA ASN W 23 -8.170 -0.824 -3.775 1.00 0.00 C ATOM 340 C ASN W 23 -9.064 -2.072 -3.805 1.00 0.00 C ATOM 341 O ASN W 23 -9.709 -2.365 -4.811 1.00 0.00 O ATOM 342 CB ASN W 23 -8.211 -0.098 -5.122 1.00 0.00 C ATOM 343 CG ASN W 23 -9.480 0.718 -5.320 1.00 0.00 C ATOM 344 OD1 ASN W 23 -10.531 0.421 -4.752 1.00 0.00 O ATOM 345 ND2 ASN W 23 -9.387 1.753 -6.139 1.00 0.00 N ATOM 346 HA ASN W 23 -8.542 -0.135 -3.016 1.00 0.00 H ATOM 347 HB2 ASN W 23 -7.354 0.573 -5.182 1.00 0.00 H ATOM 348 HB3 ASN W 23 -8.147 -0.839 -5.918 1.00 0.00 H ATOM 349 HD22 ASN W 23 -8.481 1.971 -6.600 1.00 0.00 H ATOM 350 HD21 ASN W 23 -10.220 2.348 -6.322 1.00 0.00 H ATOM 351 H ASN W 23 -6.166 -1.539 -4.180 1.00 0.00 H ATOM 352 N ARG W 24 -9.054 -2.844 -2.710 1.00 0.00 N ATOM 353 CA ARG W 24 -9.945 -4.003 -2.591 1.00 0.00 C ATOM 354 C ARG W 24 -11.354 -3.501 -2.289 1.00 0.00 C ATOM 355 O ARG W 24 -12.150 -3.238 -3.185 1.00 0.00 O ATOM 356 CB ARG W 24 -9.488 -4.957 -1.486 1.00 0.00 C ATOM 357 CG ARG W 24 -10.356 -6.201 -1.336 1.00 0.00 C ATOM 358 CD ARG W 24 -9.725 -7.235 -0.410 1.00 0.00 C ATOM 359 NE ARG W 24 -9.454 -6.717 0.935 1.00 0.00 N ATOM 360 CZ ARG W 24 -9.655 -7.416 2.057 1.00 0.00 C ATOM 361 NH1 ARG W 24 -10.169 -8.636 2.001 1.00 0.00 N ATOM 362 NH2 ARG W 24 -9.337 -6.902 3.236 1.00 0.00 N ATOM 363 HA ARG W 24 -9.926 -4.557 -3.529 1.00 0.00 H ATOM 364 HB2 ARG W 24 -8.469 -5.275 -1.708 1.00 0.00 H ATOM 365 HB3 ARG W 24 -9.500 -4.416 -0.540 1.00 0.00 H ATOM 366 HG2 ARG W 24 -11.323 -5.908 -0.928 1.00 0.00 H ATOM 367 HG3 ARG W 24 -10.499 -6.650 -2.319 1.00 0.00 H ATOM 368 HD2 ARG W 24 -8.784 -7.566 -0.850 1.00 0.00 H ATOM 369 HD3 ARG W 24 -10.404 -8.084 -0.324 1.00 0.00 H ATOM 370 HE ARG W 24 -9.084 -5.749 1.021 1.00 0.00 H ATOM 371 HH12 ARG W 24 -10.324 -9.176 2.876 1.00 0.00 H ATOM 372 HH11 ARG W 24 -10.418 -9.054 1.082 1.00 0.00 H ATOM 373 HH22 ARG W 24 -9.497 -7.453 4.104 1.00 0.00 H ATOM 374 HH21 ARG W 24 -8.928 -5.948 3.294 1.00 0.00 H ATOM 375 H ARG W 24 -8.403 -2.618 -1.931 1.00 0.00 H ATOM 376 N THR W 25 -11.638 -3.368 -1.004 1.00 0.00 N ATOM 377 CA THR W 25 -12.771 -2.598 -0.536 1.00 0.00 C ATOM 378 C THR W 25 -12.246 -1.260 -0.019 1.00 0.00 C ATOM 379 O THR W 25 -12.892 -0.586 0.786 1.00 0.00 O ATOM 380 CB THR W 25 -13.535 -3.349 0.570 1.00 0.00 C ATOM 381 OG1 THR W 25 -14.653 -2.584 1.035 1.00 0.00 O ATOM 382 CG2 THR W 25 -12.602 -3.638 1.711 1.00 0.00 C ATOM 383 HA THR W 25 -13.474 -2.438 -1.354 1.00 0.00 H ATOM 384 HB THR W 25 -13.915 -4.284 0.157 1.00 0.00 H ATOM 385 HG1 THR W 25 -14.332 -1.722 1.401 1.00 0.00 H ATOM 386 HG23 THR W 25 -11.755 -4.220 1.348 1.00 0.00 H ATOM 387 HG21 THR W 25 -12.245 -2.699 2.133 1.00 0.00 H ATOM 388 HG22 THR W 25 -13.132 -4.204 2.477 1.00 0.00 H ATOM 389 H THR W 25 -11.025 -3.833 -0.305 1.00 0.00 H ATOM 390 N LEU W 26 -11.076 -0.887 -0.552 1.00 0.00 N ATOM 391 CA LEU W 26 -10.229 0.175 -0.005 1.00 0.00 C ATOM 392 C LEU W 26 -9.502 -0.348 1.231 1.00 0.00 C ATOM 393 O LEU W 26 -10.048 -0.391 2.332 1.00 0.00 O ATOM 394 CB LEU W 26 -11.006 1.464 0.297 1.00 0.00 C ATOM 395 CG LEU W 26 -11.557 2.190 -0.934 1.00 0.00 C ATOM 396 CD1 LEU W 26 -12.279 3.465 -0.526 1.00 0.00 C ATOM 397 CD2 LEU W 26 -10.436 2.500 -1.918 1.00 0.00 C ATOM 398 HA LEU W 26 -9.498 0.449 -0.766 1.00 0.00 H ATOM 399 HB2 LEU W 26 -11.845 1.210 0.944 1.00 0.00 H ATOM 400 HB3 LEU W 26 -10.338 2.147 0.822 1.00 0.00 H ATOM 401 HG LEU W 26 -12.275 1.534 -1.426 1.00 0.00 H ATOM 402 HD21 LEU W 26 -9.695 3.136 -1.434 1.00 0.00 H ATOM 403 HD22 LEU W 26 -9.966 1.569 -2.236 1.00 0.00 H ATOM 404 HD23 LEU W 26 -10.848 3.016 -2.785 1.00 0.00 H ATOM 405 HD11 LEU W 26 -13.107 3.216 0.137 1.00 0.00 H ATOM 406 HD12 LEU W 26 -11.583 4.125 -0.008 1.00 0.00 H ATOM 407 HD13 LEU W 26 -12.662 3.965 -1.416 1.00 0.00 H ATOM 408 H LEU W 26 -10.749 -1.381 -1.406 1.00 0.00 H ATOM 409 N GLU W 27 -8.264 -0.773 1.016 1.00 0.00 N ATOM 410 CA GLU W 27 -7.467 -1.447 2.029 1.00 0.00 C ATOM 411 C GLU W 27 -6.060 -0.866 2.056 1.00 0.00 C ATOM 412 O GLU W 27 -5.600 -0.292 1.076 1.00 0.00 O ATOM 413 CB GLU W 27 -7.373 -2.950 1.716 1.00 0.00 C ATOM 414 CG GLU W 27 -6.674 -3.755 2.792 1.00 0.00 C ATOM 415 CD GLU W 27 -7.467 -3.768 4.080 1.00 0.00 C ATOM 416 OE1 GLU W 27 -7.458 -2.744 4.795 1.00 0.00 O ATOM 417 OE2 GLU W 27 -8.122 -4.793 4.368 1.00 0.00 O ATOM 418 HA GLU W 27 -7.947 -1.302 2.997 1.00 0.00 H ATOM 419 HB2 GLU W 27 -8.384 -3.340 1.596 1.00 0.00 H ATOM 420 HB3 GLU W 27 -6.824 -3.073 0.783 1.00 0.00 H ATOM 421 HG2 GLU W 27 -6.549 -4.780 2.443 1.00 0.00 H ATOM 422 HG3 GLU W 27 -5.695 -3.316 2.983 1.00 0.00 H ATOM 423 H GLU W 27 -7.843 -0.617 0.078 1.00 0.00 H ATOM 424 N SER W 28 -5.394 -0.986 3.182 1.00 0.00 N ATOM 425 CA SER W 28 -3.992 -0.642 3.258 1.00 0.00 C ATOM 426 C SER W 28 -3.153 -1.865 3.627 1.00 0.00 C ATOM 427 O SER W 28 -3.607 -2.752 4.350 1.00 0.00 O ATOM 428 CB SER W 28 -3.785 0.494 4.247 1.00 0.00 C ATOM 429 OG SER W 28 -4.471 1.661 3.824 1.00 0.00 O ATOM 430 HA SER W 28 -3.659 -0.302 2.277 1.00 0.00 H ATOM 431 HB2 SER W 28 -2.720 0.713 4.323 1.00 0.00 H ATOM 432 HB3 SER W 28 -4.163 0.191 5.224 1.00 0.00 H ATOM 433 HG SER W 28 -4.128 1.941 2.939 1.00 0.00 H ATOM 434 H SER W 28 -5.883 -1.334 4.032 1.00 0.00 H ATOM 435 N THR W 29 -1.929 -1.896 3.129 1.00 0.00 N ATOM 436 CA THR W 29 -1.003 -2.982 3.398 1.00 0.00 C ATOM 437 C THR W 29 0.402 -2.447 3.614 1.00 0.00 C ATOM 438 O THR W 29 0.930 -1.722 2.777 1.00 0.00 O ATOM 439 CB THR W 29 -0.969 -3.979 2.227 1.00 0.00 C ATOM 440 OG1 THR W 29 -1.111 -3.285 0.985 1.00 0.00 O ATOM 441 CG2 THR W 29 -2.075 -4.988 2.356 1.00 0.00 C ATOM 442 HA THR W 29 -1.350 -3.488 4.299 1.00 0.00 H ATOM 443 HB THR W 29 -0.010 -4.496 2.251 1.00 0.00 H ATOM 444 HG1 THR W 29 -0.368 -2.638 0.883 1.00 0.00 H ATOM 445 HG23 THR W 29 -1.971 -5.520 3.302 1.00 0.00 H ATOM 446 HG21 THR W 29 -3.037 -4.476 2.329 1.00 0.00 H ATOM 447 HG22 THR W 29 -2.016 -5.697 1.530 1.00 0.00 H ATOM 448 H THR W 29 -1.617 -1.112 2.521 1.00 0.00 H ATOM 449 N TRP W 30 1.004 -2.814 4.732 1.00 0.00 N ATOM 450 CA TRP W 30 2.331 -2.315 5.063 1.00 0.00 C ATOM 451 C TRP W 30 3.374 -2.942 4.161 1.00 0.00 C ATOM 452 O TRP W 30 4.188 -2.248 3.549 1.00 0.00 O ATOM 453 CB TRP W 30 2.686 -2.566 6.536 1.00 0.00 C ATOM 454 CG TRP W 30 2.509 -1.348 7.385 1.00 0.00 C ATOM 455 CD1 TRP W 30 1.477 -1.082 8.235 1.00 0.00 C ATOM 456 CD2 TRP W 30 3.387 -0.219 7.450 1.00 0.00 C ATOM 457 NE1 TRP W 30 1.653 0.148 8.820 1.00 0.00 N ATOM 458 CE2 TRP W 30 2.817 0.702 8.351 1.00 0.00 C ATOM 459 CE3 TRP W 30 4.598 0.106 6.828 1.00 0.00 C ATOM 460 CZ2 TRP W 30 3.413 1.930 8.636 1.00 0.00 C ATOM 461 CZ3 TRP W 30 5.190 1.319 7.120 1.00 0.00 C ATOM 462 CH2 TRP W 30 4.595 2.220 8.012 1.00 0.00 C ATOM 463 HA TRP W 30 2.321 -1.237 4.903 1.00 0.00 H ATOM 464 HB2 TRP W 30 2.042 -3.357 6.921 1.00 0.00 H ATOM 465 HB3 TRP W 30 3.727 -2.885 6.595 1.00 0.00 H ATOM 466 HE1 TRP W 30 1.008 0.588 9.507 1.00 0.00 H ATOM 467 HD1 TRP W 30 0.635 -1.748 8.423 1.00 0.00 H ATOM 468 HZ2 TRP W 30 2.954 2.633 9.331 1.00 0.00 H ATOM 469 HH2 TRP W 30 5.084 3.173 8.213 1.00 0.00 H ATOM 470 HZ3 TRP W 30 6.137 1.580 6.648 1.00 0.00 H ATOM 471 HE3 TRP W 30 5.065 -0.585 6.126 1.00 0.00 H ATOM 472 H TRP W 30 0.524 -3.467 5.383 1.00 0.00 H ATOM 473 N GLU W 31 3.376 -4.256 4.109 1.00 0.00 N ATOM 474 CA GLU W 31 4.287 -4.967 3.244 1.00 0.00 C ATOM 475 C GLU W 31 3.587 -5.612 2.066 1.00 0.00 C ATOM 476 O GLU W 31 2.396 -5.395 1.833 1.00 0.00 O ATOM 477 CB GLU W 31 5.043 -6.017 4.020 1.00 0.00 C ATOM 478 CG GLU W 31 6.473 -5.614 4.279 1.00 0.00 C ATOM 479 CD GLU W 31 7.364 -5.864 3.081 1.00 0.00 C ATOM 480 OE1 GLU W 31 7.877 -6.992 2.944 1.00 0.00 O ATOM 481 OE2 GLU W 31 7.543 -4.932 2.268 1.00 0.00 O ATOM 482 HA GLU W 31 4.983 -4.227 2.849 1.00 0.00 H ATOM 483 HB2 GLU W 31 4.544 -6.175 4.976 1.00 0.00 H ATOM 484 HB3 GLU W 31 5.037 -6.947 3.451 1.00 0.00 H ATOM 485 HG2 GLU W 31 6.500 -4.552 4.521 1.00 0.00 H ATOM 486 HG3 GLU W 31 6.852 -6.188 5.125 1.00 0.00 H ATOM 487 H GLU W 31 2.710 -4.792 4.701 1.00 0.00 H ATOM 488 N LYS W 32 4.363 -6.412 1.340 1.00 0.00 N ATOM 489 CA LYS W 32 3.881 -7.139 0.181 1.00 0.00 C ATOM 490 C LYS W 32 2.653 -7.968 0.543 1.00 0.00 C ATOM 491 O LYS W 32 2.735 -8.898 1.351 1.00 0.00 O ATOM 492 CB LYS W 32 4.999 -8.029 -0.372 1.00 0.00 C ATOM 493 CG LYS W 32 6.244 -7.247 -0.772 1.00 0.00 C ATOM 494 CD LYS W 32 7.327 -8.144 -1.353 1.00 0.00 C ATOM 495 CE LYS W 32 7.992 -9.007 -0.294 1.00 0.00 C ATOM 496 NZ LYS W 32 8.747 -8.197 0.702 1.00 0.00 N ATOM 497 HA LYS W 32 3.588 -6.427 -0.591 1.00 0.00 H ATOM 498 HB2 LYS W 32 5.276 -8.754 0.393 1.00 0.00 H ATOM 499 HB3 LYS W 32 4.622 -8.554 -1.250 1.00 0.00 H ATOM 500 HG2 LYS W 32 5.966 -6.503 -1.519 1.00 0.00 H ATOM 501 HG3 LYS W 32 6.641 -6.744 0.110 1.00 0.00 H ATOM 502 HD2 LYS W 32 6.878 -8.794 -2.104 1.00 0.00 H ATOM 503 HD3 LYS W 32 8.086 -7.518 -1.823 1.00 0.00 H ATOM 504 HE2 LYS W 32 8.682 -9.694 -0.784 1.00 0.00 H ATOM 505 HE3 LYS W 32 7.223 -9.577 0.228 1.00 0.00 H ATOM 506 HZ1 LYS W 32 9.489 -7.654 0.215 1.00 0.00 H ATOM 507 HZ2 LYS W 32 8.095 -7.543 1.181 1.00 0.00 H ATOM 508 HZ3 LYS W 32 9.182 -8.830 1.403 1.00 0.00 H ATOM 509 H LYS W 32 5.360 -6.521 1.616 1.00 0.00 H ATOM 510 N PRO W 33 1.498 -7.605 -0.038 1.00 0.00 N ATOM 511 CA PRO W 33 0.207 -8.250 0.229 1.00 0.00 C ATOM 512 C PRO W 33 0.263 -9.775 0.152 1.00 0.00 C ATOM 513 O PRO W 33 1.059 -10.348 -0.594 1.00 0.00 O ATOM 514 CB PRO W 33 -0.684 -7.699 -0.887 1.00 0.00 C ATOM 515 CG PRO W 33 -0.118 -6.358 -1.176 1.00 0.00 C ATOM 516 CD PRO W 33 1.365 -6.503 -1.010 1.00 0.00 C ATOM 517 HA PRO W 33 -0.144 -8.041 1.240 1.00 0.00 H ATOM 518 HD3 PRO W 33 1.840 -6.759 -1.957 1.00 0.00 H ATOM 519 HD2 PRO W 33 1.805 -5.585 -0.621 1.00 0.00 H ATOM 520 HG3 PRO W 33 -0.509 -5.620 -0.476 1.00 0.00 H ATOM 521 HG2 PRO W 33 -0.359 -6.054 -2.195 1.00 0.00 H ATOM 522 HB2 PRO W 33 -0.638 -8.337 -1.770 1.00 0.00 H ATOM 523 HB3 PRO W 33 -1.718 -7.619 -0.552 1.00 0.00 H ATOM 524 N GLN W 34 -0.608 -10.427 0.911 1.00 0.00 N ATOM 525 CA GLN W 34 -0.695 -11.888 0.894 1.00 0.00 C ATOM 526 C GLN W 34 -1.155 -12.372 -0.479 1.00 0.00 C ATOM 527 O GLN W 34 -0.912 -13.515 -0.868 1.00 0.00 O ATOM 528 CB GLN W 34 -1.662 -12.377 1.975 1.00 0.00 C ATOM 529 CG GLN W 34 -1.280 -11.937 3.380 1.00 0.00 C ATOM 530 CD GLN W 34 0.012 -12.561 3.864 1.00 0.00 C ATOM 531 OE1 GLN W 34 0.004 -13.621 4.488 1.00 0.00 O ATOM 532 NE2 GLN W 34 1.130 -11.916 3.576 1.00 0.00 N ATOM 533 HA GLN W 34 0.294 -12.297 1.099 1.00 0.00 H ATOM 534 HB2 GLN W 34 -2.655 -11.988 1.750 1.00 0.00 H ATOM 535 HB3 GLN W 34 -1.685 -13.466 1.949 1.00 0.00 H ATOM 536 HG2 GLN W 34 -1.166 -10.853 3.386 1.00 0.00 H ATOM 537 HG3 GLN W 34 -2.081 -12.221 4.063 1.00 0.00 H ATOM 538 HE22 GLN W 34 1.093 -11.022 3.046 1.00 0.00 H ATOM 539 HE21 GLN W 34 2.046 -12.303 3.879 1.00 0.00 H ATOM 540 H GLN W 34 -1.244 -9.888 1.533 1.00 0.00 H ATOM 541 N GLU W 35 -1.811 -11.476 -1.209 1.00 0.00 N ATOM 542 CA GLU W 35 -2.275 -11.757 -2.561 1.00 0.00 C ATOM 543 C GLU W 35 -1.353 -11.110 -3.594 1.00 0.00 C ATOM 544 O GLU W 35 -1.686 -11.035 -4.776 1.00 0.00 O ATOM 545 CB GLU W 35 -3.709 -11.254 -2.740 1.00 0.00 C ATOM 546 CG GLU W 35 -4.735 -12.022 -1.922 1.00 0.00 C ATOM 547 CD GLU W 35 -4.959 -13.435 -2.430 1.00 0.00 C ATOM 548 OE1 GLU W 35 -4.060 -14.286 -2.260 1.00 0.00 O ATOM 549 OE2 GLU W 35 -6.043 -13.707 -2.991 1.00 0.00 O ATOM 550 HA GLU W 35 -2.257 -12.836 -2.715 1.00 0.00 H ATOM 551 HB2 GLU W 35 -3.746 -10.206 -2.442 1.00 0.00 H ATOM 552 HB3 GLU W 35 -3.975 -11.340 -3.794 1.00 0.00 H ATOM 553 HG2 GLU W 35 -4.389 -12.074 -0.890 1.00 0.00 H ATOM 554 HG3 GLU W 35 -5.683 -11.485 -1.959 1.00 0.00 H ATOM 555 H GLU W 35 -2.000 -10.539 -0.800 1.00 0.00 H ATOM 556 N LEU W 36 -0.193 -10.639 -3.143 1.00 0.00 N ATOM 557 CA LEU W 36 0.814 -10.107 -4.053 1.00 0.00 C ATOM 558 C LEU W 36 1.498 -11.269 -4.747 1.00 0.00 C ATOM 559 O LEU W 36 2.419 -11.884 -4.196 1.00 0.00 O ATOM 560 CB LEU W 36 1.835 -9.254 -3.314 1.00 0.00 C ATOM 561 CG LEU W 36 2.587 -8.232 -4.151 1.00 0.00 C ATOM 562 CD1 LEU W 36 3.417 -8.904 -5.206 1.00 0.00 C ATOM 563 CD2 LEU W 36 1.647 -7.207 -4.767 1.00 0.00 C ATOM 564 HA LEU W 36 0.328 -9.464 -4.787 1.00 0.00 H ATOM 565 HB2 LEU W 36 1.310 -8.716 -2.524 1.00 0.00 H ATOM 566 HB3 LEU W 36 2.570 -9.925 -2.869 1.00 0.00 H ATOM 567 HG LEU W 36 3.260 -7.696 -3.482 1.00 0.00 H ATOM 568 HD21 LEU W 36 0.928 -7.715 -5.410 1.00 0.00 H ATOM 569 HD22 LEU W 36 1.117 -6.679 -3.974 1.00 0.00 H ATOM 570 HD23 LEU W 36 2.224 -6.495 -5.357 1.00 0.00 H ATOM 571 HD11 LEU W 36 4.140 -9.566 -4.730 1.00 0.00 H ATOM 572 HD12 LEU W 36 2.768 -9.484 -5.862 1.00 0.00 H ATOM 573 HD13 LEU W 36 3.943 -8.148 -5.789 1.00 0.00 H ATOM 574 H LEU W 36 -0.001 -10.651 -2.121 1.00 0.00 H ATOM 575 N LYS W 37 1.021 -11.577 -5.937 1.00 0.00 N ATOM 576 CA LYS W 37 1.504 -12.717 -6.703 1.00 0.00 C ATOM 577 C LYS W 37 1.425 -12.398 -8.190 1.00 0.00 C ATOM 578 O LYS W 37 0.453 -12.829 -8.842 1.00 0.00 O ATOM 579 CB LYS W 37 0.681 -13.978 -6.398 1.00 0.00 C ATOM 580 CG LYS W 37 0.650 -14.354 -4.926 1.00 0.00 C ATOM 581 CD LYS W 37 0.005 -15.717 -4.706 1.00 0.00 C ATOM 582 CE LYS W 37 -1.459 -15.741 -5.124 1.00 0.00 C ATOM 583 NZ LYS W 37 -2.303 -14.856 -4.282 1.00 0.00 N ATOM 584 HA LYS W 37 2.539 -12.910 -6.420 1.00 0.00 H ATOM 585 OXT LYS W 37 2.309 -11.678 -8.686 1.00 0.00 O ATOM 586 HB2 LYS W 37 -0.343 -13.808 -6.730 1.00 0.00 H ATOM 587 HB3 LYS W 37 1.109 -14.811 -6.956 1.00 0.00 H ATOM 588 HG2 LYS W 37 1.671 -14.381 -4.546 1.00 0.00 H ATOM 589 HG3 LYS W 37 0.081 -13.601 -4.381 1.00 0.00 H ATOM 590 HD2 LYS W 37 0.548 -16.460 -5.290 1.00 0.00 H ATOM 591 HD3 LYS W 37 0.071 -15.969 -3.648 1.00 0.00 H ATOM 592 HE2 LYS W 37 -1.830 -16.762 -5.040 1.00 0.00 H ATOM 593 HE3 LYS W 37 -1.533 -15.413 -6.161 1.00 0.00 H ATOM 594 HZ1 LYS W 37 -2.246 -15.166 -3.291 1.00 0.00 H ATOM 595 HZ2 LYS W 37 -1.962 -13.877 -4.361 1.00 0.00 H ATOM 596 HZ3 LYS W 37 -3.290 -14.908 -4.607 1.00 0.00 H ATOM 597 H LYS W 37 0.271 -10.983 -6.344 1.00 0.00 H TER 598 LYS W 37 HETATM 599 N GLY A 1 -1.230 18.489 -8.475 1.00 0.24 N HETATM 600 CA GLY A 1 -0.199 18.166 -7.459 1.00 0.05 C HETATM 601 C GLY A 1 -0.187 16.693 -7.116 1.00 0.23 C HETATM 602 O GLY A 1 -1.095 15.960 -7.508 1.00 -0.39 O HETATM 603 N GLY A 1 0.837 16.223 -6.387 1.00 -0.25 N HETATM 604 CA GLY A 1 0.931 14.828 -5.972 1.00 0.13 C HETATM 605 C GLY A 1 0.016 14.538 -4.784 1.00 0.21 C HETATM 606 O GLY A 1 -0.224 15.414 -3.952 1.00 -0.39 O HETATM 607 N GLY A 1 -0.511 13.312 -4.689 1.00 -0.25 N HETATM 608 CA GLY A 1 -1.374 12.922 -3.575 1.00 0.13 C HETATM 609 C GLY A 1 -0.580 12.611 -2.306 1.00 0.20 C HETATM 610 O GLY A 1 0.552 12.127 -2.373 1.00 -0.39 O HETATM 611 N GLY A 1 -1.164 12.902 -1.153 1.00 -0.26 N HETATM 612 CA GLY A 1 -0.560 12.520 0.114 1.00 0.13 C HETATM 613 C GLY A 1 -0.855 11.053 0.373 1.00 0.20 C HETATM 614 O GLY A 1 -1.914 10.559 -0.023 1.00 -0.39 O HETATM 615 N GLY A 1 0.056 10.353 1.025 1.00 -0.26 N HETATM 616 CA GLY A 1 -0.194 8.962 1.360 1.00 0.13 C HETATM 617 C GLY A 1 -1.080 8.902 2.597 1.00 0.21 C HETATM 618 O GLY A 1 -1.003 9.774 3.467 1.00 -0.39 O HETATM 619 N GLY A 1 -1.940 7.888 2.681 1.00 -0.25 N HETATM 620 CA GLY A 1 -2.617 7.535 3.925 1.00 0.13 C HETATM 621 C GLY A 1 -1.606 6.845 4.810 1.00 0.21 C HETATM 622 O GLY A 1 -0.666 6.277 4.290 1.00 -0.39 O HETATM 623 N GLY A 1 -1.689 6.918 6.132 1.00 -0.25 N HETATM 624 CA GLY A 1 -0.784 6.119 6.930 1.00 0.13 C HETATM 625 C GLY A 1 -1.274 4.681 6.929 1.00 0.21 C HETATM 626 O GLY A 1 -2.484 4.441 6.952 1.00 -0.39 O HETATM 627 N GLY A 1 -0.369 3.697 6.904 1.00 -0.25 N HETATM 628 CA GLY A 1 -0.771 2.303 6.923 1.00 0.13 C HETATM 629 C GLY A 1 -1.114 1.809 8.326 1.00 0.21 C HETATM 630 O GLY A 1 -0.545 2.269 9.323 1.00 -0.39 O HETATM 631 N GLY A 1 -2.058 0.867 8.396 1.00 -0.26 N HETATM 632 CA GLY A 1 -2.434 0.188 9.636 1.00 0.10 C HETATM 633 C GLY A 1 -1.411 -0.874 10.036 1.00 0.06 C HETATM 634 O GLY A 1 -0.456 -0.534 10.759 1.00 -0.57 O HETATM 635 OXT GLY A 1 -1.558 -2.041 9.615 1.00 -0.57 O HETATM 636 CB GLY A 1 -3.774 -0.467 9.282 1.00 -0.02 C HETATM 637 CG GLY A 1 -3.721 -0.670 7.802 1.00 -0.03 C HETATM 638 CD GLY A 1 -2.875 0.434 7.255 1.00 0.04 C HETATM 639 H68 GLY A 1 -2.238 0.067 6.437 1.00 0.05 H HETATM 640 H69 GLY A 1 -3.502 1.260 6.889 1.00 0.05 H HETATM 641 H66 GLY A 1 -4.733 -0.621 7.375 1.00 0.03 H HETATM 642 H67 GLY A 1 -3.271 -1.646 7.568 1.00 0.03 H HETATM 643 H64 GLY A 1 -4.611 0.193 9.553 1.00 0.03 H HETATM 644 H65 GLY A 1 -3.884 -1.430 9.802 1.00 0.03 H HETATM 645 H63 GLY A 1 -2.551 0.910 10.457 1.00 0.07 H HETATM 646 CB GLY A 1 0.431 1.551 6.340 1.00 -0.01 C HETATM 647 CG GLY A 1 1.491 2.574 6.099 1.00 -0.03 C HETATM 648 CD GLY A 1 1.092 3.832 6.803 1.00 0.04 C HETATM 649 H61 GLY A 1 1.554 3.893 7.799 1.00 0.05 H HETATM 650 H62 GLY A 1 1.369 4.720 6.216 1.00 0.05 H HETATM 651 H59 GLY A 1 1.586 2.765 5.020 1.00 0.03 H HETATM 652 H60 GLY A 1 2.453 2.215 6.494 1.00 0.03 H HETATM 653 H57 GLY A 1 0.152 1.062 5.395 1.00 0.03 H HETATM 654 H58 GLY A 1 0.788 0.794 7.053 1.00 0.03 H HETATM 655 H56 GLY A 1 -1.652 2.161 6.280 1.00 0.08 H HETATM 656 CB GLY A 1 -0.898 6.735 8.336 1.00 -0.01 C HETATM 657 CG GLY A 1 -1.793 7.935 8.197 1.00 -0.03 C HETATM 658 CD GLY A 1 -2.587 7.742 6.934 1.00 0.04 C HETATM 659 H54 GLY A 1 -3.535 7.221 7.134 1.00 0.05 H HETATM 660 H55 GLY A 1 -2.794 8.704 6.441 1.00 0.05 H HETATM 661 H52 GLY A 1 -1.189 8.852 8.128 1.00 0.03 H HETATM 662 H53 GLY A 1 -2.469 8.005 9.062 1.00 0.03 H HETATM 663 H50 GLY A 1 0.094 7.040 8.700 1.00 0.03 H HETATM 664 H51 GLY A 1 -1.339 6.010 9.036 1.00 0.03 H HETATM 665 H49 GLY A 1 0.248 6.172 6.553 1.00 0.08 H HETATM 666 CB GLY A 1 -3.684 6.522 3.473 1.00 -0.01 C HETATM 667 CG GLY A 1 -3.134 5.942 2.221 1.00 -0.03 C HETATM 668 CD GLY A 1 -2.376 7.048 1.554 1.00 0.04 C HETATM 669 H47 GLY A 1 -1.512 6.654 0.999 1.00 0.05 H HETATM 670 H48 GLY A 1 -3.025 7.613 0.869 1.00 0.05 H HETATM 671 H45 GLY A 1 -3.950 5.591 1.571 1.00 0.03 H HETATM 672 H46 GLY A 1 -2.462 5.102 2.451 1.00 0.03 H HETATM 673 H43 GLY A 1 -4.643 7.026 3.280 1.00 0.03 H HETATM 674 H44 GLY A 1 -3.827 5.741 4.234 1.00 0.03 H HETATM 675 H42 GLY A 1 -3.060 8.407 4.428 1.00 0.08 H HETATM 676 CB GLY A 1 1.119 8.119 1.581 1.00 -0.00 C HETATM 677 CG1 GLY A 1 2.201 8.518 0.561 1.00 -0.05 C HETATM 678 CD1 GLY A 1 2.947 9.787 0.892 1.00 -0.06 C HETATM 679 H39 GLY A 1 3.694 9.988 0.110 1.00 0.02 H HETATM 680 H40 GLY A 1 3.453 9.672 1.862 1.00 0.02 H HETATM 681 H41 GLY A 1 2.238 10.626 0.945 1.00 0.02 H HETATM 682 H34 GLY A 1 1.716 8.652 -0.417 1.00 0.03 H HETATM 683 H35 GLY A 1 2.932 7.698 0.499 1.00 0.03 H HETATM 684 CG2 GLY A 1 0.828 6.637 1.451 1.00 -0.06 C HETATM 685 H36 GLY A 1 0.055 6.350 2.179 1.00 0.02 H HETATM 686 H37 GLY A 1 1.747 6.064 1.647 1.00 0.02 H HETATM 687 H38 GLY A 1 0.471 6.421 0.433 1.00 0.02 H HETATM 688 H33 GLY A 1 1.497 8.319 2.595 1.00 0.03 H HETATM 689 H32 GLY A 1 -0.740 8.508 0.520 1.00 0.08 H HETATM 690 H31 GLY A 1 0.920 10.782 1.289 1.00 0.19 H HETATM 691 CB GLY A 1 -1.099 13.373 1.273 1.00 -0.01 C HETATM 692 CG GLY A 1 -0.793 14.881 1.217 1.00 -0.04 C HETATM 693 CD1 GLY A 1 0.686 15.130 0.967 1.00 -0.06 C HETATM 694 H25 GLY A 1 0.875 16.213 0.932 1.00 0.02 H HETATM 695 H26 GLY A 1 0.977 14.676 0.008 1.00 0.02 H HETATM 696 H27 GLY A 1 1.276 14.681 1.780 1.00 0.02 H HETATM 697 CD2 GLY A 1 -1.641 15.588 0.167 1.00 -0.06 C HETATM 698 H28 GLY A 1 -2.706 15.396 0.365 1.00 0.02 H HETATM 699 H29 GLY A 1 -1.380 15.208 -0.832 1.00 0.02 H HETATM 700 H30 GLY A 1 -1.450 16.670 0.209 1.00 0.02 H HETATM 701 H24 GLY A 1 -1.047 15.310 2.198 1.00 0.03 H HETATM 702 H22 GLY A 1 -0.669 12.979 2.206 1.00 0.03 H HETATM 703 H23 GLY A 1 -2.192 13.255 1.295 1.00 0.03 H HETATM 704 H21 GLY A 1 0.528 12.664 0.047 1.00 0.08 H HETATM 705 H20 GLY A 1 -2.035 13.393 -1.154 1.00 0.19 H HETATM 706 CB GLY A 1 -2.049 11.653 -4.095 1.00 -0.01 C HETATM 707 CG GLY A 1 -1.079 11.069 -5.067 1.00 -0.03 C HETATM 708 CD GLY A 1 -0.322 12.223 -5.664 1.00 0.04 C HETATM 709 H18 GLY A 1 0.744 11.977 -5.774 1.00 0.05 H HETATM 710 H19 GLY A 1 -0.738 12.499 -6.644 1.00 0.05 H HETATM 711 H16 GLY A 1 -1.615 10.519 -5.854 1.00 0.03 H HETATM 712 H17 GLY A 1 -0.387 10.388 -4.550 1.00 0.03 H HETATM 713 H14 GLY A 1 -2.998 11.897 -4.595 1.00 0.03 H HETATM 714 H15 GLY A 1 -2.240 10.951 -3.270 1.00 0.03 H HETATM 715 H13 GLY A 1 -2.113 13.708 -3.360 1.00 0.08 H HETATM 716 CB GLY A 1 2.403 14.663 -5.555 1.00 -0.01 C HETATM 717 CG GLY A 1 3.066 15.982 -5.821 1.00 -0.03 C HETATM 718 CD GLY A 1 1.973 17.007 -5.897 1.00 0.04 C HETATM 719 H11 GLY A 1 1.762 17.437 -4.907 1.00 0.05 H HETATM 720 H12 GLY A 1 2.232 17.813 -6.599 1.00 0.05 H HETATM 721 H9 GLY A 1 3.617 15.944 -6.772 1.00 0.03 H HETATM 722 H10 GLY A 1 3.761 16.229 -5.005 1.00 0.03 H HETATM 723 H7 GLY A 1 2.881 13.870 -6.149 1.00 0.03 H HETATM 724 H8 GLY A 1 2.470 14.412 -4.486 1.00 0.03 H HETATM 725 H6 GLY A 1 0.678 14.155 -6.805 1.00 0.08 H HETATM 726 H4 GLY A 1 -0.407 18.742 -6.545 1.00 0.11 H HETATM 727 H5 GLY A 1 0.789 18.447 -7.853 1.00 0.11 H HETATM 728 H1 GLY A 1 -1.206 19.477 -8.676 1.00 0.20 H HETATM 729 H2 GLY A 1 -2.140 18.240 -8.121 1.00 0.20 H HETATM 730 H3 GLY A 1 -1.044 17.970 -9.319 1.00 0.20 H CONECT 1 2 7 8 9 CONECT 7 1 CONECT 8 1 CONECT 9 1 CONECT 599 600 728 729 730 CONECT 600 599 601 726 727 CONECT 601 600 602 603 CONECT 602 601 CONECT 603 601 604 718 CONECT 604 603 605 716 725 CONECT 605 604 606 607 CONECT 606 605 CONECT 607 605 608 708 CONECT 608 607 609 706 715 CONECT 609 608 610 611 CONECT 610 609 CONECT 611 609 612 705 CONECT 612 611 613 691 704 CONECT 613 612 614 615 CONECT 614 613 CONECT 615 613 616 690 CONECT 616 615 617 676 689 CONECT 617 616 618 619 CONECT 618 617 CONECT 619 617 620 668 CONECT 620 619 621 666 675 CONECT 621 620 622 623 CONECT 622 621 CONECT 623 621 624 658 CONECT 624 623 625 656 665 CONECT 625 624 626 627 CONECT 626 625 CONECT 627 625 628 648 CONECT 628 627 629 646 655 CONECT 629 628 630 631 CONECT 630 629 CONECT 631 629 632 638 CONECT 632 631 633 636 645 CONECT 633 632 634 635 CONECT 634 633 CONECT 635 633 CONECT 636 632 637 643 644 CONECT 637 636 638 641 642 CONECT 638 631 637 639 640 CONECT 639 638 CONECT 640 638 CONECT 641 637 CONECT 642 637 CONECT 643 636 CONECT 644 636 CONECT 645 632 CONECT 646 628 647 653 654 CONECT 647 646 648 651 652 CONECT 648 627 647 649 650 CONECT 649 648 CONECT 650 648 CONECT 651 647 CONECT 652 647 CONECT 653 646 CONECT 654 646 CONECT 655 628 CONECT 656 624 657 663 664 CONECT 657 656 658 661 662 CONECT 658 623 657 659 660 CONECT 659 658 CONECT 660 658 CONECT 661 657 CONECT 662 657 CONECT 663 656 CONECT 664 656 CONECT 665 624 CONECT 666 620 667 673 674 CONECT 667 666 668 671 672 CONECT 668 619 667 669 670 CONECT 669 668 CONECT 670 668 CONECT 671 667 CONECT 672 667 CONECT 673 666 CONECT 674 666 CONECT 675 620 CONECT 676 616 677 684 688 CONECT 677 676 678 682 683 CONECT 678 677 679 680 681 CONECT 679 678 CONECT 680 678 CONECT 681 678 CONECT 682 677 CONECT 683 677 CONECT 684 676 685 686 687 CONECT 685 684 CONECT 686 684 CONECT 687 684 CONECT 688 676 CONECT 689 616 CONECT 690 615 CONECT 691 612 692 702 703 CONECT 692 691 693 697 701 CONECT 693 692 694 695 696 CONECT 694 693 CONECT 695 693 CONECT 696 693 CONECT 697 692 698 699 700 CONECT 698 697 CONECT 699 697 CONECT 700 697 CONECT 701 692 CONECT 702 691 CONECT 703 691 CONECT 704 612 CONECT 705 611 CONECT 706 608 707 713 714 CONECT 707 706 708 711 712 CONECT 708 607 707 709 710 CONECT 709 708 CONECT 710 708 CONECT 711 707 CONECT 712 707 CONECT 713 706 CONECT 714 706 CONECT 715 608 CONECT 716 604 717 723 724 CONECT 717 716 718 721 722 CONECT 718 603 717 719 720 CONECT 719 718 CONECT 720 718 CONECT 721 717 CONECT 722 717 CONECT 723 716 CONECT 724 716 CONECT 725 604 CONECT 726 600 CONECT 727 600 CONECT 728 599 CONECT 729 599 CONECT 730 599 MASTER 0 0 0 0 0 0 0 0 729 1 136 3 END
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Related entries of code: 2jup
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
2rly
RCSB PDB
PDBbind
37aa, >2RLY_1|Chain... at 100%
2rm0
RCSB PDB
PDBbind
37aa, >2RM0_1|Chain... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
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1h24
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1jp5
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PDBbind
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1kl3
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PDBbind
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1kl5
RCSB PDB
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1lb6
RCSB PDB
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1mfg
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PDBbind
9-mer
1mpa
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PDBbind
9-mer
1nlo
RCSB PDB
PDBbind
9-mer
1oai
RCSB PDB
PDBbind
9-mer
1oxn
RCSB PDB
PDBbind
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1oxq
RCSB PDB
PDBbind
9-mer
1oy7
RCSB PDB
PDBbind
9-mer
1pcg
RCSB PDB
PDBbind
9-mer
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RCSB PDB
PDBbind
9-mer
1prm
RCSB PDB
PDBbind
9-mer
1rlp
RCSB PDB
PDBbind
9-mer
1rlq
RCSB PDB
PDBbind
9-mer
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RCSB PDB
PDBbind
9-mer
1utc
RCSB PDB
PDBbind
9-mer
1vwf
RCSB PDB
PDBbind
9-mer
1vwl
RCSB PDB
PDBbind
9-mer
1x7q
RCSB PDB
PDBbind
9-mer
1xr8
RCSB PDB
PDBbind
9-mer
1xr9
RCSB PDB
PDBbind
9-mer
1zea
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PDBbind
9-mer
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RCSB PDB
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9-mer
2e7l
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
9-mer
2h6q
RCSB PDB
PDBbind
9-mer
2hkf
RCSB PDB
PDBbind
9-mer
2jo9
RCSB PDB
PDBbind
9-mer
2kgi
RCSB PDB
PDBbind
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2khh
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PDBbind
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RCSB PDB
PDBbind
9-mer
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PDBbind
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PDBbind
9-mer
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RCSB PDB
PDBbind
9-mer
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9-mer
2rm0
RCSB PDB
PDBbind
9-mer
2v83
RCSB PDB
PDBbind
9-mer
2v86
RCSB PDB
PDBbind
9-mer
2vpe
RCSB PDB
PDBbind
9-mer
2w0z
RCSB PDB
PDBbind
9-mer
2x3t
RCSB PDB
PDBbind
9-mer
2x4o
RCSB PDB
PDBbind
9-mer
2x4r
RCSB PDB
PDBbind
9-mer
2x4s
RCSB PDB
PDBbind
9-mer
2x4t
RCSB PDB
PDBbind
9-mer
2x4u
RCSB PDB
PDBbind
9-mer
2xhs
RCSB PDB
PDBbind
9-mer
2ymt
RCSB PDB
PDBbind
9-mer
3ah8
RCSB PDB
PDBbind
9-mer
3bgm
RCSB PDB
PDBbind
9-mer
3bze
RCSB PDB
PDBbind
9-mer
3bzf
RCSB PDB
PDBbind
9-mer
3bzi
RCSB PDB
PDBbind
9-mer
3cii
RCSB PDB
PDBbind
9-mer
3cyy
RCSB PDB
PDBbind
9-mer
3d1f
RCSB PDB
PDBbind
9-mer
3d25
RCSB PDB
PDBbind
9-mer
3drg
RCSB PDB
PDBbind
9-mer
3ery
RCSB PDB
PDBbind
9-mer
3fbr
RCSB PDB
PDBbind
9-mer
3fn0
RCSB PDB
PDBbind
9-mer
3ft2
RCSB PDB
PDBbind
9-mer
3ft3
RCSB PDB
PDBbind
9-mer
3ft4
RCSB PDB
PDBbind
9-mer
3gl6
RCSB PDB
PDBbind
9-mer
3iet
RCSB PDB
PDBbind
9-mer
3k27
RCSB PDB
PDBbind
9-mer
3lqi
RCSB PDB
PDBbind
9-mer
3lqj
RCSB PDB
PDBbind
9-mer
3mxc
RCSB PDB
PDBbind
9-mer
3mxy
RCSB PDB
PDBbind
9-mer
3o4l
RCSB PDB
PDBbind
9-mer
3o6m
RCSB PDB
PDBbind
9-mer
3obq
RCSB PDB
PDBbind
9-mer
3obu
RCSB PDB
PDBbind
9-mer
3obx
RCSB PDB
PDBbind
9-mer
3qfd
RCSB PDB
PDBbind
9-mer
3r0h
RCSB PDB
PDBbind
9-mer
3r42
RCSB PDB
PDBbind
9-mer
3rwc
RCSB PDB
PDBbind
9-mer
3rwe
RCSB PDB
PDBbind
9-mer
3rwf
RCSB PDB
PDBbind
9-mer
3rwg
RCSB PDB
PDBbind
9-mer
3soq
RCSB PDB
PDBbind
9-mer
3sou
RCSB PDB
PDBbind
9-mer
3sov
RCSB PDB
PDBbind
9-mer
3sow
RCSB PDB
PDBbind
9-mer
3t5i
RCSB PDB
PDBbind
9-mer
3tf7
RCSB PDB
PDBbind
9-mer
3tfk
RCSB PDB
PDBbind
9-mer
3tjh
RCSB PDB
PDBbind
9-mer
3tpu
RCSB PDB
PDBbind
9-mer
3zhf
RCSB PDB
PDBbind
9-mer
4bt9
RCSB PDB
PDBbind
9-mer
4btb
RCSB PDB
PDBbind
9-mer
4cdr
RCSB PDB
PDBbind
9-mer
4ezq
RCSB PDB
PDBbind
9-mer
4ezt
RCSB PDB
PDBbind
9-mer
4fcm
RCSB PDB
PDBbind
9-mer
4fmn
RCSB PDB
PDBbind
9-mer
4i80
RCSB PDB
PDBbind
9-mer
4iho
RCSB PDB
PDBbind
9-mer
4j3u
RCSB PDB
PDBbind
9-mer
4mex
RCSB PDB
PDBbind
9-mer
4mnq
RCSB PDB
PDBbind
9-mer
4mzf
RCSB PDB
PDBbind
9-mer
4mzh
RCSB PDB
PDBbind
9-mer
4o2e
RCSB PDB
PDBbind
9-mer
4od7
RCSB PDB
PDBbind
9-mer
4pg9
RCSB PDB
PDBbind
9-mer
4pgb
RCSB PDB
PDBbind
9-mer
4pgc
RCSB PDB
PDBbind
9-mer
4pgd
RCSB PDB
PDBbind
9-mer
4pge
RCSB PDB
PDBbind
9-mer
4qbm
RCSB PDB
PDBbind
9-mer
4rh5
RCSB PDB
PDBbind
9-mer
4utn
RCSB PDB
PDBbind
9-mer
4utr
RCSB PDB
PDBbind
9-mer
4utv
RCSB PDB
PDBbind
9-mer
4utx
RCSB PDB
PDBbind
9-mer
4uu7
RCSB PDB
PDBbind
9-mer
4uu8
RCSB PDB
PDBbind
9-mer
4uua
RCSB PDB
PDBbind
9-mer
4uub
RCSB PDB
PDBbind
9-mer
4x3h
RCSB PDB
PDBbind
9-mer
4y5i
RCSB PDB
PDBbind
9-mer
4yoz
RCSB PDB
PDBbind
9-mer
5apr
RCSB PDB
PDBbind
9-mer
5brz
RCSB PDB
PDBbind
9-mer
5bs0
RCSB PDB
PDBbind
9-mer
5cvd
RCSB PDB
PDBbind
9-mer
5d0j
RCSB PDB
PDBbind
9-mer
5dms
RCSB PDB
PDBbind
9-mer
5e4w
RCSB PDB
PDBbind
9-mer
5eel
RCSB PDB
PDBbind
9-mer
5eok
RCSB PDB
PDBbind
9-mer
5fjw
RCSB PDB
PDBbind
9-mer
5gu4
RCSB PDB
PDBbind
9-mer
5hda
RCSB PDB
PDBbind
9-mer
5heb
RCSB PDB
PDBbind
9-mer
5hed
RCSB PDB
PDBbind
9-mer
5hey
RCSB PDB
PDBbind
9-mer
5hf1
RCSB PDB
PDBbind
9-mer
5hfb
RCSB PDB
PDBbind
9-mer
5hfc
RCSB PDB
PDBbind
9-mer
5hff
RCSB PDB
PDBbind
9-mer
5hjc
RCSB PDB
PDBbind
9-mer
5hkh
RCSB PDB
PDBbind
9-mer
5i8c
RCSB PDB
PDBbind
9-mer
5isz
RCSB PDB
PDBbind
9-mer
5jhd
RCSB PDB
PDBbind
9-mer
5lb7
RCSB PDB
PDBbind
9-mer
5lgs
RCSB PDB
PDBbind
9-mer
5nme
RCSB PDB
PDBbind
9-mer
5nmf
RCSB PDB
PDBbind
9-mer
5nmg
RCSB PDB
PDBbind
9-mer
5npr
RCSB PDB
PDBbind
9-mer
5nps
RCSB PDB
PDBbind
9-mer
5swf
RCSB PDB
PDBbind
9-mer
5u98
RCSB PDB
PDBbind
9-mer
5w1v
RCSB PDB
PDBbind
9-mer
5w1w
RCSB PDB
PDBbind
9-mer
5w7x
RCSB PDB
PDBbind
9-mer
5yc3
RCSB PDB
PDBbind
9-mer
5yc4
RCSB PDB
PDBbind
9-mer
5ygf
RCSB PDB
PDBbind
9-mer
5yvx
RCSB PDB
PDBbind
9-mer
5yy4
RCSB PDB
PDBbind
9-mer
5zia
RCSB PDB
PDBbind
9-mer
6bj2
RCSB PDB
PDBbind
9-mer
6bj3
RCSB PDB
PDBbind
9-mer
6c4u
RCSB PDB
PDBbind
9-mer
6evm
RCSB PDB
PDBbind
9-mer
6evn
RCSB PDB
PDBbind
9-mer
6evo
RCSB PDB
PDBbind
9-mer
6evp
RCSB PDB
PDBbind
9-mer
6fdp
RCSB PDB
PDBbind
9-mer
6fdt
RCSB PDB
PDBbind
9-mer
6qts
RCSB PDB
PDBbind
9-mer
6qtq
RCSB PDB
PDBbind
9-mer
6q38
RCSB PDB
PDBbind
9-mer
6o9c
RCSB PDB
PDBbind
9-mer
6o9b
RCSB PDB
PDBbind
9-mer
6ncp
RCSB PDB
PDBbind
9-mer
6mt6
RCSB PDB
PDBbind
9-mer
6mt5
RCSB PDB
PDBbind
9-mer
6mt4
RCSB PDB
PDBbind
9-mer
6i7a
RCSB PDB
PDBbind
9-mer
6i68
RCSB PDB
PDBbind
9-mer
6i5p
RCSB PDB
PDBbind
9-mer
6i41
RCSB PDB
PDBbind
9-mer
6hlb
RCSB PDB
PDBbind
9-mer
6eqa
RCSB PDB
PDBbind
9-mer
6d78
RCSB PDB
PDBbind
9-mer
6aee
RCSB PDB
PDBbind
9-mer
5y5w
RCSB PDB
PDBbind
9-mer
5wlg
RCSB PDB
PDBbind
9-mer
5u1q
RCSB PDB
PDBbind
9-mer
5u06
RCSB PDB
PDBbind
9-mer
5tyi
RCSB PDB
PDBbind
9-mer
5iza
RCSB PDB
PDBbind
9-mer
5iz9
RCSB PDB
PDBbind
9-mer
5iz6
RCSB PDB
PDBbind
9-mer
6a9c
RCSB PDB
PDBbind
9-mer
5b6g
RCSB PDB
PDBbind
9-mer
Entry Information
PDB ID
2jup
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Transcription elongation regulator 1(FBP28WW2 domain)
Ligand Name
9-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=156uM
Release Year
2007
Protein/NA Sequence
Check fasta file
Primary Reference
J.Mol.Biol. 373: 1255-1268
Ligand Properties
Formula
C
4
4
H
7
0
N
9
O
1
0
Molecular Weight
885.081
Exact Mass
884.525
No. of atoms
133
No. of bonds
138
Polar Surface Area
245
LOGP Value
-0.07 (
Computed with XLOGP3
)
-0.27 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 10
No. of Rotatable Bonds: 22
No. of Nitrogen and Oxygen Atoms: 19
No. of Rings: 6
Canonical SMILES
CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[NH3+])CC(C)C)C
InChI String
InChI=1S/C44H69N9O10/c1-5-27(4)36(47-37(55)28(24-26(2)3)46-38(56)29-12-6-19-49(29)39(57)30-13-7-18-48(30)35(54)25-45)43(61)52-22-10-16-33(52)41(59)50-20-8-14-31(50)40(58)51-21-9-15-32(51)42(60)53-23-11-17-34(53)44(62)63/h26-34,36H,5-25,45H2,1-4H3,(H,46,56)(H,47,55)(H,62,63)/p+1/t27-,28-,29-,30-,31-,32-,33-,34-,36-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q05860
Q8CGF7
Entrez Gene ID
NCBI Entrez Gene ID:
14260
56070
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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