Browse entries in the PDBbind-CN Database
HEADER 4LNP_COMPLEX COMPND 4LNP_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 61 GLU MET ARG PRO ALA ARG ALA LYS PHE ASP PHE LYS ALA SEQRES 2 A 61 GLN THR LEU LYS GLU LEU PRO LEU GLN LYS GLY ASP ILE SEQRES 3 A 61 VAL TYR ILE TYR LYS GLN ILE ASP GLN ASN TRP TYR GLU SEQRES 4 A 61 GLY GLU HIS HIS GLY ARG VAL GLY ILE PHE PRO ARG THR SEQRES 5 A 61 TYR ILE GLU LEU LEU PRO PRO ALA GLU HET VAL A 145 150 ATOM 1 N GLU A 794 20.345 18.247 19.765 1.00 35.28 N ATOM 2 CA GLU A 794 20.405 16.777 19.986 1.00 28.09 C ATOM 3 C GLU A 794 19.399 15.952 19.165 1.00 19.21 C ATOM 4 O GLU A 794 19.529 14.738 19.119 1.00 24.07 O ATOM 5 CB GLU A 794 20.296 16.415 21.481 1.00 30.11 C ATOM 6 CG GLU A 794 19.997 17.552 22.452 1.00 31.52 C ATOM 7 CD GLU A 794 20.264 17.132 23.890 1.00 31.32 C ATOM 8 OE1 GLU A 794 19.556 16.217 24.364 1.00 42.94 O ATOM 9 OE2 GLU A 794 21.177 17.696 24.529 1.00 46.67 O ATOM 10 HN3 GLU A 794 19.398 18.596 20.017 1.00 0.00 H ATOM 11 HN2 GLU A 794 20.537 18.454 18.764 1.00 0.00 H ATOM 12 HN1 GLU A 794 21.058 18.715 20.360 1.00 0.00 H ATOM 13 N MET A 795 18.415 16.584 18.527 1.00 13.09 N ATOM 14 CA MET A 795 17.492 15.847 17.644 1.00 10.73 C ATOM 15 C MET A 795 18.227 15.393 16.397 1.00 9.98 C ATOM 16 O MET A 795 19.087 16.115 15.885 1.00 12.90 O ATOM 17 CB MET A 795 16.306 16.716 17.249 1.00 11.90 C ATOM 18 CG MET A 795 15.582 17.286 18.448 1.00 14.81 C ATOM 19 SD MET A 795 14.268 18.396 17.977 1.00 23.77 S ATOM 20 CE MET A 795 13.104 17.209 17.319 1.00 19.24 C ATOM 21 H MET A 795 18.296 17.609 18.653 1.00 0.00 H ATOM 22 N ARG A 796 17.924 14.189 15.932 1.00 7.72 N ATOM 23 CA ARG A 796 18.613 13.639 14.756 1.00 7.53 C ATOM 24 C ARG A 796 17.744 13.737 13.512 1.00 7.61 C ATOM 25 O ARG A 796 16.602 13.270 13.528 1.00 8.69 O ATOM 26 CB ARG A 796 18.956 12.178 14.993 1.00 8.87 C ATOM 27 CG ARG A 796 19.980 11.941 16.091 1.00 10.42 C ATOM 28 CD ARG A 796 21.368 12.220 15.591 1.00 12.75 C ATOM 29 NE ARG A 796 22.310 11.770 16.606 1.00 18.27 N ATOM 30 CZ ARG A 796 23.116 12.550 17.329 1.00 16.37 C ATOM 31 NH1 ARG A 796 23.154 13.878 17.155 1.00 11.92 N ATOM 32 NH2 ARG A 796 23.898 11.975 18.233 1.00 18.38 N ATOM 33 HE ARG A 796 22.359 10.747 16.784 1.00 0.00 H ATOM 34 HH12 ARG A 796 23.793 14.460 17.734 1.00 0.00 H ATOM 35 HH11 ARG A 796 22.545 14.327 16.441 1.00 0.00 H ATOM 36 HH22 ARG A 796 24.537 12.556 18.812 1.00 0.00 H ATOM 37 HH21 ARG A 796 23.872 10.943 18.363 1.00 0.00 H ATOM 38 H ARG A 796 17.189 13.626 16.406 1.00 0.00 H ATOM 39 N PRO A 797 18.248 14.341 12.433 1.00 6.87 N ATOM 40 CA PRO A 797 17.489 14.413 11.184 1.00 7.06 C ATOM 41 C PRO A 797 17.437 13.066 10.472 1.00 6.96 C ATOM 42 O PRO A 797 18.394 12.291 10.507 1.00 7.79 O ATOM 43 CB PRO A 797 18.286 15.419 10.351 1.00 6.89 C ATOM 44 CG PRO A 797 19.708 15.238 10.825 1.00 5.80 C ATOM 45 CD PRO A 797 19.625 14.879 12.287 1.00 6.30 C ATOM 46 N ALA A 798 16.352 12.826 9.751 1.00 7.66 N ATOM 47 CA ALA A 798 16.162 11.575 9.038 1.00 7.57 C ATOM 48 C ALA A 798 15.251 11.819 7.842 1.00 7.13 C ATOM 49 O ALA A 798 14.533 12.809 7.793 1.00 8.93 O ATOM 50 CB ALA A 798 15.565 10.528 9.975 1.00 7.32 C ATOM 51 H ALA A 798 15.613 13.556 9.694 1.00 0.00 H ATOM 52 N ARG A 799 15.335 10.927 6.870 1.00 6.04 N ATOM 53 CA ARG A 799 14.468 11.043 5.701 1.00 6.02 C ATOM 54 C ARG A 799 13.763 9.716 5.461 1.00 6.29 C ATOM 55 O ARG A 799 14.335 8.642 5.540 1.00 6.82 O ATOM 56 CB ARG A 799 15.242 11.548 4.460 1.00 5.31 C ATOM 57 CG ARG A 799 14.408 12.370 3.467 1.00 4.89 C ATOM 58 CD ARG A 799 15.235 13.333 2.600 1.00 5.55 C ATOM 59 NE ARG A 799 14.386 14.289 1.878 1.00 6.33 N ATOM 60 CZ ARG A 799 14.830 15.337 1.189 1.00 6.79 C ATOM 61 NH1 ARG A 799 16.136 15.598 1.094 1.00 6.34 N ATOM 62 NH2 ARG A 799 13.966 16.132 0.572 1.00 8.74 N ATOM 63 HE ARG A 799 13.358 14.135 1.907 1.00 0.00 H ATOM 64 HH12 ARG A 799 16.463 16.422 0.551 1.00 0.00 H ATOM 65 HH11 ARG A 799 16.826 14.977 1.563 1.00 0.00 H ATOM 66 HH22 ARG A 799 14.308 16.952 0.032 1.00 0.00 H ATOM 67 HH21 ARG A 799 12.946 15.935 0.628 1.00 0.00 H ATOM 68 H ARG A 799 16.017 10.145 6.938 1.00 0.00 H ATOM 69 N ALA A 800 12.459 9.827 5.175 1.00 6.73 N ATOM 70 CA ALA A 800 11.655 8.645 4.900 1.00 6.44 C ATOM 71 C ALA A 800 12.034 8.022 3.557 1.00 7.08 C ATOM 72 O ALA A 800 12.057 8.705 2.550 1.00 8.26 O ATOM 73 CB ALA A 800 10.168 8.988 4.923 1.00 6.77 C ATOM 74 H ALA A 800 12.016 10.768 5.149 1.00 0.00 H ATOM 75 N LYS A 801 12.322 6.727 3.579 1.00 8.24 N ATOM 76 CA LYS A 801 12.661 5.967 2.389 1.00 8.98 C ATOM 77 C LYS A 801 11.441 5.315 1.762 1.00 8.93 C ATOM 78 O LYS A 801 11.503 4.908 0.603 1.00 9.88 O ATOM 79 CB LYS A 801 13.682 4.881 2.700 1.00 12.81 C ATOM 80 CG LYS A 801 15.016 5.414 3.159 1.00 16.17 C ATOM 81 CD LYS A 801 16.064 4.315 3.163 1.00 22.51 C ATOM 82 CE LYS A 801 15.829 3.291 4.265 1.00 26.45 C ATOM 83 NZ LYS A 801 16.801 2.170 4.143 1.00 32.04 N ATOM 84 HZ1 LYS A 801 16.682 1.709 3.219 1.00 0.00 H ATOM 85 HZ2 LYS A 801 17.769 2.542 4.224 1.00 0.00 H ATOM 86 HZ3 LYS A 801 16.629 1.479 4.901 1.00 0.00 H ATOM 87 H LYS A 801 12.304 6.232 4.493 1.00 0.00 H ATOM 88 N PHE A 802 10.359 5.205 2.528 1.00 9.15 N ATOM 89 CA PHE A 802 9.106 4.603 2.078 1.00 9.34 C ATOM 90 C PHE A 802 7.952 5.343 2.716 1.00 8.59 C ATOM 91 O PHE A 802 8.110 5.945 3.771 1.00 9.84 O ATOM 92 CB PHE A 802 9.011 3.127 2.482 1.00 10.05 C ATOM 93 CG PHE A 802 10.234 2.324 2.160 1.00 11.43 C ATOM 94 CD1 PHE A 802 11.288 2.283 3.052 1.00 12.41 C ATOM 95 CD2 PHE A 802 10.325 1.604 0.983 1.00 13.40 C ATOM 96 CE1 PHE A 802 12.430 1.560 2.764 1.00 13.34 C ATOM 97 CE2 PHE A 802 11.460 0.875 0.694 1.00 14.32 C ATOM 98 CZ PHE A 802 12.507 0.850 1.584 1.00 14.82 C ATOM 99 H PHE A 802 10.408 5.568 3.501 1.00 0.00 H ATOM 100 N ASP A 803 6.782 5.277 2.086 1.00 8.82 N ATOM 101 CA ASP A 803 5.545 5.655 2.764 1.00 7.79 C ATOM 102 C ASP A 803 5.357 4.782 4.018 1.00 7.94 C ATOM 103 O ASP A 803 5.680 3.592 4.019 1.00 8.94 O ATOM 104 CB ASP A 803 4.316 5.486 1.858 1.00 9.20 C ATOM 105 CG ASP A 803 4.120 6.630 0.857 1.00 12.01 C ATOM 106 OD1 ASP A 803 5.010 7.450 0.552 1.00 11.64 O ATOM 107 OD2 ASP A 803 3.002 6.689 0.314 1.00 20.84 O ATOM 108 H ASP A 803 6.748 4.952 1.099 1.00 0.00 H ATOM 109 N PHE A 804 4.805 5.394 5.059 1.00 6.75 N ATOM 110 CA PHE A 804 4.408 4.709 6.295 1.00 6.13 C ATOM 111 C PHE A 804 2.994 5.175 6.633 1.00 7.00 C ATOM 112 O PHE A 804 2.775 6.358 6.904 1.00 7.46 O ATOM 113 CB PHE A 804 5.385 4.991 7.450 1.00 5.95 C ATOM 114 CG PHE A 804 4.897 4.477 8.770 1.00 5.89 C ATOM 115 CD1 PHE A 804 4.789 3.121 8.979 1.00 6.00 C ATOM 116 CD2 PHE A 804 4.510 5.348 9.784 1.00 6.17 C ATOM 117 CE1 PHE A 804 4.286 2.629 10.171 1.00 5.92 C ATOM 118 CE2 PHE A 804 4.009 4.862 10.984 1.00 6.46 C ATOM 119 CZ PHE A 804 3.897 3.506 11.169 1.00 6.45 C ATOM 120 H PHE A 804 4.644 6.420 4.995 1.00 0.00 H ATOM 121 N LYS A 805 2.060 4.234 6.579 1.00 7.08 N ATOM 122 CA LYS A 805 0.675 4.509 6.957 1.00 7.52 C ATOM 123 C LYS A 805 0.521 4.280 8.458 1.00 7.98 C ATOM 124 O LYS A 805 0.876 3.212 8.968 1.00 9.41 O ATOM 125 CB LYS A 805 -0.293 3.610 6.186 1.00 11.59 C ATOM 126 CG LYS A 805 -0.332 3.893 4.695 1.00 14.50 C ATOM 127 CD LYS A 805 -1.412 3.086 3.987 1.00 22.03 C ATOM 128 CE LYS A 805 -1.374 3.319 2.484 1.00 29.24 C ATOM 129 NZ LYS A 805 -1.552 4.760 2.134 1.00 34.91 N ATOM 130 HZ1 LYS A 805 -2.471 5.091 2.491 1.00 0.00 H ATOM 131 HZ2 LYS A 805 -0.789 5.318 2.568 1.00 0.00 H ATOM 132 HZ3 LYS A 805 -1.519 4.871 1.100 1.00 0.00 H ATOM 133 H LYS A 805 2.319 3.279 6.260 1.00 0.00 H ATOM 134 N ALA A 806 -0.002 5.283 9.158 1.00 7.89 N ATOM 135 CA ALA A 806 -0.303 5.153 10.587 1.00 8.50 C ATOM 136 C ALA A 806 -1.558 4.299 10.772 1.00 8.70 C ATOM 137 O ALA A 806 -2.552 4.459 10.032 1.00 10.66 O ATOM 138 CB ALA A 806 -0.515 6.522 11.211 1.00 9.07 C ATOM 139 H ALA A 806 -0.203 6.184 8.679 1.00 0.00 H ATOM 140 N GLN A 807 -1.497 3.385 11.727 1.00 9.33 N ATOM 141 CA GLN A 807 -2.638 2.529 12.055 1.00 10.32 C ATOM 142 C GLN A 807 -3.125 2.684 13.482 1.00 10.18 C ATOM 143 O GLN A 807 -4.105 2.049 13.854 1.00 13.33 O ATOM 144 CB GLN A 807 -2.296 1.068 11.785 1.00 12.04 C ATOM 145 CG GLN A 807 -2.151 0.784 10.297 1.00 12.75 C ATOM 146 CD GLN A 807 -1.648 -0.612 9.990 1.00 15.72 C ATOM 147 OE1 GLN A 807 -1.416 -1.433 10.886 1.00 20.61 O ATOM 148 NE2 GLN A 807 -1.457 -0.882 8.716 1.00 20.55 N ATOM 149 HE22 GLN A 807 -1.665 -0.162 7.995 1.00 0.00 H ATOM 150 HE21 GLN A 807 -1.098 -1.815 8.430 1.00 0.00 H ATOM 151 H GLN A 807 -0.612 3.271 12.261 1.00 0.00 H ATOM 152 N THR A 808 -2.431 3.507 14.269 1.00 9.05 N ATOM 153 CA THR A 808 -2.835 3.873 15.630 1.00 9.65 C ATOM 154 C THR A 808 -2.653 5.371 15.824 1.00 8.48 C ATOM 155 O THR A 808 -1.931 6.023 15.063 1.00 8.85 O ATOM 156 CB THR A 808 -2.042 3.154 16.732 1.00 9.34 C ATOM 157 OG1 THR A 808 -0.795 3.824 16.934 1.00 12.08 O ATOM 158 CG2 THR A 808 -1.808 1.696 16.393 1.00 10.14 C ATOM 159 HG1 THR A 808 -0.284 3.361 17.644 1.00 0.00 H ATOM 160 H THR A 808 -1.550 3.914 13.895 1.00 0.00 H ATOM 161 N LEU A 809 -3.280 5.914 16.865 1.00 8.54 N ATOM 162 CA LEU A 809 -3.237 7.350 17.123 1.00 8.74 C ATOM 163 C LEU A 809 -1.865 7.837 17.640 1.00 9.26 C ATOM 164 O LEU A 809 -1.632 9.042 17.691 1.00 10.98 O ATOM 165 CB LEU A 809 -4.374 7.777 18.069 1.00 8.29 C ATOM 166 CG LEU A 809 -5.788 7.515 17.534 1.00 8.98 C ATOM 167 CD1 LEU A 809 -6.816 7.942 18.553 1.00 9.19 C ATOM 168 CD2 LEU A 809 -6.072 8.210 16.219 1.00 8.96 C ATOM 169 H LEU A 809 -3.814 5.299 17.511 1.00 0.00 H ATOM 170 N LYS A 810 -0.985 6.905 18.012 1.00 8.63 N ATOM 171 CA LYS A 810 0.386 7.234 18.442 1.00 9.14 C ATOM 172 C LYS A 810 1.350 7.376 17.254 1.00 8.71 C ATOM 173 O LYS A 810 2.417 7.992 17.386 1.00 9.95 O ATOM 174 CB LYS A 810 0.948 6.134 19.350 1.00 13.01 C ATOM 175 CG LYS A 810 0.339 5.978 20.725 1.00 17.18 C ATOM 176 CD LYS A 810 1.294 5.183 21.615 1.00 24.49 C ATOM 177 CE LYS A 810 1.822 3.904 20.953 1.00 26.50 C ATOM 178 NZ LYS A 810 2.436 2.930 21.906 1.00 32.17 N ATOM 179 HZ1 LYS A 810 3.240 3.379 22.389 1.00 0.00 H ATOM 180 HZ2 LYS A 810 1.726 2.640 22.609 1.00 0.00 H ATOM 181 HZ3 LYS A 810 2.767 2.095 21.381 1.00 0.00 H ATOM 182 H LYS A 810 -1.278 5.907 17.998 1.00 0.00 H ATOM 183 N GLU A 811 1.020 6.753 16.128 1.00 7.86 N ATOM 184 CA GLU A 811 1.924 6.696 14.965 1.00 8.21 C ATOM 185 C GLU A 811 1.885 7.972 14.139 1.00 8.45 C ATOM 186 O GLU A 811 0.851 8.611 14.009 1.00 11.38 O ATOM 187 CB GLU A 811 1.618 5.461 14.124 1.00 9.08 C ATOM 188 CG GLU A 811 1.891 4.157 14.857 1.00 11.00 C ATOM 189 CD GLU A 811 1.375 2.910 14.151 1.00 9.78 C ATOM 190 OE1 GLU A 811 0.831 3.007 13.044 1.00 11.72 O ATOM 191 OE2 GLU A 811 1.501 1.802 14.716 1.00 13.56 O ATOM 192 H GLU A 811 0.091 6.289 16.065 1.00 0.00 H ATOM 193 N LEU A 812 3.030 8.326 13.566 1.00 7.52 N ATOM 194 CA LEU A 812 3.171 9.479 12.679 1.00 6.72 C ATOM 195 C LEU A 812 3.223 9.013 11.212 1.00 7.60 C ATOM 196 O LEU A 812 4.161 8.327 10.827 1.00 9.16 O ATOM 197 CB LEU A 812 4.473 10.214 13.035 1.00 7.84 C ATOM 198 CG LEU A 812 4.776 11.528 12.321 1.00 8.58 C ATOM 199 CD1 LEU A 812 3.761 12.624 12.594 1.00 9.95 C ATOM 200 CD2 LEU A 812 6.175 11.974 12.703 1.00 8.28 C ATOM 201 H LEU A 812 3.874 7.750 13.760 1.00 0.00 H ATOM 202 N PRO A 813 2.200 9.336 10.402 1.00 9.04 N ATOM 203 CA PRO A 813 2.251 8.977 8.990 1.00 9.49 C ATOM 204 C PRO A 813 3.412 9.644 8.284 1.00 9.50 C ATOM 205 O PRO A 813 3.721 10.797 8.591 1.00 13.08 O ATOM 206 CB PRO A 813 0.939 9.530 8.417 1.00 11.03 C ATOM 207 CG PRO A 813 0.099 9.911 9.564 1.00 11.66 C ATOM 208 CD PRO A 813 1.012 10.135 10.730 1.00 9.19 C ATOM 209 N LEU A 814 4.026 8.931 7.343 1.00 7.42 N ATOM 210 CA LEU A 814 5.036 9.575 6.528 1.00 5.70 C ATOM 211 C LEU A 814 4.910 9.205 5.066 1.00 6.20 C ATOM 212 O LEU A 814 4.359 8.160 4.683 1.00 7.90 O ATOM 213 CB LEU A 814 6.435 9.281 7.028 1.00 4.90 C ATOM 214 CG LEU A 814 6.695 9.512 8.504 1.00 4.41 C ATOM 215 CD1 LEU A 814 8.028 8.877 8.863 1.00 4.50 C ATOM 216 CD2 LEU A 814 6.694 10.996 8.796 1.00 4.87 C ATOM 217 H LEU A 814 3.785 7.930 7.195 1.00 0.00 H ATOM 218 N GLN A 815 5.378 10.146 4.252 1.00 6.51 N ATOM 219 CA GLN A 815 5.459 9.997 2.799 1.00 6.41 C ATOM 220 C GLN A 815 6.939 9.864 2.460 1.00 7.72 C ATOM 221 O GLN A 815 7.802 10.544 3.041 1.00 8.75 O ATOM 222 CB GLN A 815 4.859 11.210 2.083 1.00 8.49 C ATOM 223 CG GLN A 815 3.355 11.303 2.223 1.00 9.04 C ATOM 224 CD GLN A 815 2.741 12.452 1.446 1.00 12.32 C ATOM 225 OE1 GLN A 815 3.432 13.271 0.851 1.00 17.06 O ATOM 226 NE2 GLN A 815 1.426 12.497 1.430 1.00 13.30 N ATOM 227 HE22 GLN A 815 0.875 11.783 1.948 1.00 0.00 H ATOM 228 HE21 GLN A 815 0.938 13.246 0.899 1.00 0.00 H ATOM 229 H GLN A 815 5.705 11.039 4.672 1.00 0.00 H ATOM 230 N LYS A 816 7.231 8.982 1.516 1.00 7.91 N ATOM 231 CA LYS A 816 8.588 8.826 1.004 1.00 7.69 C ATOM 232 C LYS A 816 9.149 10.206 0.650 1.00 8.00 C ATOM 233 O LYS A 816 8.492 10.995 -0.037 1.00 9.75 O ATOM 234 CB LYS A 816 8.551 7.939 -0.237 1.00 8.80 C ATOM 235 CG LYS A 816 9.911 7.630 -0.842 1.00 10.62 C ATOM 236 CD LYS A 816 9.717 6.797 -2.097 1.00 14.13 C ATOM 237 CE LYS A 816 11.040 6.422 -2.731 1.00 17.86 C ATOM 238 NZ LYS A 816 10.793 5.584 -3.940 1.00 24.57 N ATOM 239 HZ1 LYS A 816 10.284 4.721 -3.664 1.00 0.00 H ATOM 240 HZ2 LYS A 816 10.221 6.122 -4.622 1.00 0.00 H ATOM 241 HZ3 LYS A 816 11.703 5.327 -4.374 1.00 0.00 H ATOM 242 H LYS A 816 6.472 8.385 1.129 1.00 0.00 H ATOM 243 N GLY A 817 10.354 10.496 1.138 1.00 7.21 N ATOM 244 CA GLY A 817 11.002 11.780 0.904 1.00 8.50 C ATOM 245 C GLY A 817 10.863 12.798 2.019 1.00 8.20 C ATOM 246 O GLY A 817 11.578 13.798 2.030 1.00 9.63 O ATOM 247 H GLY A 817 10.850 9.780 1.706 1.00 0.00 H ATOM 248 N ASP A 818 9.922 12.578 2.951 1.00 7.50 N ATOM 249 CA ASP A 818 9.743 13.495 4.072 1.00 7.28 C ATOM 250 C ASP A 818 10.991 13.556 4.960 1.00 7.83 C ATOM 251 O ASP A 818 11.587 12.530 5.254 1.00 10.09 O ATOM 252 CB ASP A 818 8.576 13.053 4.957 1.00 7.37 C ATOM 253 CG ASP A 818 7.207 13.353 4.357 1.00 9.70 C ATOM 254 OD1 ASP A 818 7.104 14.103 3.359 1.00 12.41 O ATOM 255 OD2 ASP A 818 6.235 12.811 4.921 1.00 12.41 O ATOM 256 H ASP A 818 9.311 11.740 2.873 1.00 0.00 H ATOM 257 N ILE A 819 11.322 14.754 5.414 1.00 6.40 N ATOM 258 CA ILE A 819 12.383 14.935 6.394 1.00 6.65 C ATOM 259 C ILE A 819 11.726 15.029 7.771 1.00 6.98 C ATOM 260 O ILE A 819 10.790 15.809 7.961 1.00 8.85 O ATOM 261 CB ILE A 819 13.213 16.200 6.091 1.00 8.21 C ATOM 262 CG1 ILE A 819 13.994 16.034 4.777 1.00 9.57 C ATOM 263 CG2 ILE A 819 14.153 16.513 7.246 1.00 7.86 C ATOM 264 CD1 ILE A 819 14.538 17.337 4.243 1.00 11.85 C ATOM 265 H ILE A 819 10.811 15.588 5.061 1.00 0.00 H ATOM 266 N VAL A 820 12.214 14.232 8.725 1.00 6.94 N ATOM 267 CA VAL A 820 11.654 14.155 10.066 1.00 7.20 C ATOM 268 C VAL A 820 12.794 14.261 11.048 1.00 7.44 C ATOM 269 O VAL A 820 13.967 14.134 10.658 1.00 8.85 O ATOM 270 CB VAL A 820 10.860 12.852 10.284 1.00 9.45 C ATOM 271 CG1 VAL A 820 9.724 12.746 9.270 1.00 9.67 C ATOM 272 CG2 VAL A 820 11.743 11.627 10.225 1.00 7.47 C ATOM 273 H VAL A 820 13.036 13.636 8.498 1.00 0.00 H ATOM 274 N TYR A 821 12.474 14.512 12.309 1.00 7.82 N ATOM 275 CA TYR A 821 13.469 14.762 13.345 1.00 7.94 C ATOM 276 C TYR A 821 13.206 13.850 14.530 1.00 8.08 C ATOM 277 O TYR A 821 12.102 13.821 15.069 1.00 9.85 O ATOM 278 CB TYR A 821 13.465 16.242 13.744 1.00 8.07 C ATOM 279 CG TYR A 821 13.851 17.104 12.585 1.00 7.46 C ATOM 280 CD1 TYR A 821 15.199 17.391 12.339 1.00 8.42 C ATOM 281 CD2 TYR A 821 12.901 17.573 11.685 1.00 8.37 C ATOM 282 CE1 TYR A 821 15.578 18.143 11.247 1.00 8.88 C ATOM 283 CE2 TYR A 821 13.286 18.322 10.572 1.00 9.60 C ATOM 284 CZ TYR A 821 14.627 18.614 10.368 1.00 10.02 C ATOM 285 OH TYR A 821 15.031 19.355 9.279 1.00 12.12 O ATOM 286 HH TYR A 821 16.015 19.461 9.300 1.00 0.00 H ATOM 287 H TYR A 821 11.468 14.532 12.572 1.00 0.00 H ATOM 288 N ILE A 822 14.222 13.102 14.943 1.00 7.28 N ATOM 289 CA ILE A 822 14.073 12.058 15.942 1.00 6.98 C ATOM 290 C ILE A 822 14.532 12.531 17.319 1.00 6.80 C ATOM 291 O ILE A 822 15.635 13.060 17.457 1.00 9.04 O ATOM 292 CB ILE A 822 14.866 10.791 15.537 1.00 6.94 C ATOM 293 CG1 ILE A 822 14.303 10.185 14.235 1.00 6.36 C ATOM 294 CG2 ILE A 822 14.867 9.745 16.634 1.00 7.26 C ATOM 295 CD1 ILE A 822 15.255 9.255 13.509 1.00 7.66 C ATOM 296 H ILE A 822 15.163 13.270 14.534 1.00 0.00 H ATOM 297 N TYR A 823 13.715 12.283 18.338 1.00 7.27 N ATOM 298 CA TYR A 823 14.071 12.573 19.717 1.00 8.03 C ATOM 299 C TYR A 823 14.778 11.393 20.379 1.00 7.54 C ATOM 300 O TYR A 823 15.756 11.574 21.101 1.00 11.52 O ATOM 301 CB TYR A 823 12.811 12.852 20.548 1.00 9.87 C ATOM 302 CG TYR A 823 12.156 14.196 20.342 1.00 11.83 C ATOM 303 CD1 TYR A 823 12.820 15.375 20.663 1.00 14.34 C ATOM 304 CD2 TYR A 823 10.833 14.289 19.906 1.00 12.94 C ATOM 305 CE1 TYR A 823 12.211 16.610 20.511 1.00 15.82 C ATOM 306 CE2 TYR A 823 10.218 15.524 19.745 1.00 16.10 C ATOM 307 CZ TYR A 823 10.917 16.679 20.050 1.00 16.24 C ATOM 308 OH TYR A 823 10.326 17.911 19.902 1.00 20.68 O ATOM 309 HH TYR A 823 10.063 18.038 18.956 1.00 0.00 H ATOM 310 H TYR A 823 12.784 11.865 18.140 1.00 0.00 H ATOM 311 N LYS A 824 14.228 10.201 20.207 1.00 8.23 N ATOM 312 CA LYS A 824 14.708 9.013 20.890 1.00 9.04 C ATOM 313 C LYS A 824 14.211 7.736 20.234 1.00 8.53 C ATOM 314 O LYS A 824 13.277 7.760 19.420 1.00 9.03 O ATOM 315 CB LYS A 824 14.282 9.037 22.370 1.00 9.09 C ATOM 316 CG LYS A 824 12.779 8.942 22.581 1.00 11.29 C ATOM 317 CD LYS A 824 12.418 9.076 24.058 1.00 16.21 C ATOM 318 CE LYS A 824 10.939 9.373 24.230 1.00 20.94 C ATOM 319 NZ LYS A 824 10.557 9.682 25.636 1.00 26.86 N ATOM 320 HZ1 LYS A 824 10.785 8.869 26.243 1.00 0.00 H ATOM 321 HZ2 LYS A 824 11.084 10.518 25.961 1.00 0.00 H ATOM 322 HZ3 LYS A 824 9.536 9.875 25.682 1.00 0.00 H ATOM 323 H LYS A 824 13.421 10.112 19.557 1.00 0.00 H ATOM 324 N GLN A 825 14.835 6.624 20.589 1.00 8.57 N ATOM 325 CA GLN A 825 14.375 5.303 20.179 1.00 8.81 C ATOM 326 C GLN A 825 13.608 4.709 21.347 1.00 8.92 C ATOM 327 O GLN A 825 14.119 4.632 22.468 1.00 12.87 O ATOM 328 CB GLN A 825 15.554 4.409 19.780 1.00 8.08 C ATOM 329 CG GLN A 825 15.145 3.224 18.925 1.00 7.45 C ATOM 330 CD GLN A 825 16.310 2.345 18.500 1.00 7.87 C ATOM 331 OE1 GLN A 825 17.290 2.817 17.905 1.00 8.53 O ATOM 332 NE2 GLN A 825 16.216 1.058 18.817 1.00 8.54 N ATOM 333 HE22 GLN A 825 15.375 0.706 19.317 1.00 0.00 H ATOM 334 HE21 GLN A 825 16.984 0.403 18.565 1.00 0.00 H ATOM 335 H GLN A 825 15.686 6.695 21.183 1.00 0.00 H ATOM 336 N ILE A 826 12.360 4.313 21.103 1.00 8.81 N ATOM 337 CA ILE A 826 11.442 3.879 22.168 1.00 9.43 C ATOM 338 C ILE A 826 11.489 2.370 22.417 1.00 8.84 C ATOM 339 O ILE A 826 11.174 1.893 23.498 1.00 11.71 O ATOM 340 CB ILE A 826 9.970 4.279 21.875 1.00 10.66 C ATOM 341 CG1 ILE A 826 9.291 3.270 20.962 1.00 11.32 C ATOM 342 CG2 ILE A 826 9.861 5.664 21.253 1.00 11.87 C ATOM 343 CD1 ILE A 826 7.857 3.607 20.659 1.00 10.98 C ATOM 344 H ILE A 826 12.021 4.310 20.120 1.00 0.00 H ATOM 345 N ASP A 827 11.815 1.606 21.391 1.00 9.05 N ATOM 346 CA ASP A 827 11.989 0.166 21.523 1.00 8.05 C ATOM 347 C ASP A 827 12.866 -0.320 20.356 1.00 7.49 C ATOM 348 O ASP A 827 13.452 0.504 19.664 1.00 9.09 O ATOM 349 CB ASP A 827 10.635 -0.572 21.652 1.00 8.37 C ATOM 350 CG ASP A 827 9.948 -0.839 20.324 1.00 9.51 C ATOM 351 OD1 ASP A 827 10.354 -0.314 19.255 1.00 10.53 O ATOM 352 OD2 ASP A 827 8.949 -1.612 20.354 1.00 12.11 O ATOM 353 H ASP A 827 11.952 2.046 20.459 1.00 0.00 H ATOM 354 N GLN A 828 12.967 -1.630 20.149 1.00 7.10 N ATOM 355 CA GLN A 828 13.852 -2.159 19.119 1.00 7.23 C ATOM 356 C GLN A 828 13.504 -1.695 17.713 1.00 7.42 C ATOM 357 O GLN A 828 14.376 -1.702 16.837 1.00 8.91 O ATOM 358 CB GLN A 828 13.893 -3.671 19.145 1.00 7.39 C ATOM 359 CG GLN A 828 14.531 -4.228 20.399 1.00 7.48 C ATOM 360 CD GLN A 828 14.529 -5.738 20.402 1.00 7.56 C ATOM 361 OE1 GLN A 828 14.919 -6.374 19.424 1.00 8.70 O ATOM 362 NE2 GLN A 828 14.045 -6.327 21.487 1.00 9.34 N ATOM 363 HE22 GLN A 828 13.726 -5.752 22.292 1.00 0.00 H ATOM 364 HE21 GLN A 828 13.985 -7.364 21.532 1.00 0.00 H ATOM 365 H GLN A 828 12.407 -2.286 20.730 1.00 0.00 H ATOM 366 N ASN A 829 12.243 -1.324 17.464 1.00 7.47 N ATOM 367 CA ASN A 829 11.770 -1.048 16.106 1.00 7.42 C ATOM 368 C ASN A 829 11.290 0.369 15.831 1.00 7.18 C ATOM 369 O ASN A 829 11.092 0.709 14.672 1.00 8.49 O ATOM 370 CB ASN A 829 10.615 -1.998 15.755 1.00 8.04 C ATOM 371 CG ASN A 829 11.015 -3.449 15.772 1.00 9.57 C ATOM 372 OD1 ASN A 829 10.425 -4.272 16.483 1.00 12.75 O ATOM 373 ND2 ASN A 829 12.013 -3.779 14.993 1.00 11.03 N ATOM 374 HD22 ASN A 829 12.481 -3.054 14.412 1.00 0.00 H ATOM 375 HD21 ASN A 829 12.339 -4.766 14.955 1.00 0.00 H ATOM 376 H ASN A 829 11.579 -1.229 18.259 1.00 0.00 H ATOM 377 N TRP A 830 11.060 1.174 16.863 1.00 7.53 N ATOM 378 CA TRP A 830 10.344 2.446 16.720 1.00 7.26 C ATOM 379 C TRP A 830 11.151 3.635 17.235 1.00 7.00 C ATOM 380 O TRP A 830 11.746 3.565 18.327 1.00 7.94 O ATOM 381 CB TRP A 830 8.986 2.412 17.453 1.00 6.57 C ATOM 382 CG TRP A 830 8.008 1.402 16.902 1.00 6.63 C ATOM 383 CD1 TRP A 830 7.932 0.083 17.225 1.00 7.20 C ATOM 384 CD2 TRP A 830 7.025 1.614 15.871 1.00 6.32 C ATOM 385 NE1 TRP A 830 6.947 -0.545 16.495 1.00 7.07 N ATOM 386 CE2 TRP A 830 6.378 0.380 15.662 1.00 6.45 C ATOM 387 CE3 TRP A 830 6.600 2.727 15.139 1.00 6.34 C ATOM 388 CZ2 TRP A 830 5.349 0.231 14.730 1.00 6.44 C ATOM 389 CZ3 TRP A 830 5.541 2.563 14.224 1.00 6.74 C ATOM 390 CH2 TRP A 830 4.956 1.334 14.034 1.00 6.89 C ATOM 391 HE1 TRP A 830 6.682 -1.548 16.565 1.00 0.00 H ATOM 392 H TRP A 830 11.400 0.892 17.805 1.00 0.00 H ATOM 393 N TYR A 831 11.150 4.715 16.455 1.00 7.42 N ATOM 394 CA TYR A 831 11.598 6.034 16.887 1.00 7.26 C ATOM 395 C TYR A 831 10.435 6.929 17.258 1.00 7.39 C ATOM 396 O TYR A 831 9.346 6.798 16.692 1.00 7.86 O ATOM 397 CB TYR A 831 12.380 6.758 15.801 1.00 7.02 C ATOM 398 CG TYR A 831 13.725 6.171 15.442 1.00 9.04 C ATOM 399 CD1 TYR A 831 14.673 5.910 16.424 1.00 10.37 C ATOM 400 CD2 TYR A 831 14.046 5.882 14.120 1.00 9.85 C ATOM 401 CE1 TYR A 831 15.922 5.394 16.096 1.00 11.07 C ATOM 402 CE2 TYR A 831 15.296 5.367 13.783 1.00 12.21 C ATOM 403 CZ TYR A 831 16.215 5.111 14.778 1.00 11.83 C ATOM 404 OH TYR A 831 17.463 4.586 14.448 1.00 16.11 O ATOM 405 HH TYR A 831 17.997 4.463 15.273 1.00 0.00 H ATOM 406 H TYR A 831 10.809 4.611 15.478 1.00 0.00 H ATOM 407 N GLU A 832 10.636 7.816 18.231 1.00 6.92 N ATOM 408 CA GLU A 832 9.725 8.921 18.468 1.00 7.48 C ATOM 409 C GLU A 832 10.343 10.167 17.875 1.00 8.13 C ATOM 410 O GLU A 832 11.522 10.473 18.137 1.00 8.27 O ATOM 411 CB GLU A 832 9.481 9.135 19.953 1.00 7.51 C ATOM 412 CG GLU A 832 8.551 10.305 20.238 1.00 9.26 C ATOM 413 CD GLU A 832 8.395 10.564 21.717 1.00 14.77 C ATOM 414 OE1 GLU A 832 7.596 9.849 22.346 1.00 23.12 O ATOM 415 OE2 GLU A 832 9.059 11.487 22.239 1.00 23.58 O ATOM 416 H GLU A 832 11.472 7.714 18.840 1.00 0.00 H ATOM 417 N GLY A 833 9.579 10.884 17.056 1.00 9.45 N ATOM 418 CA GLY A 833 10.090 12.049 16.355 1.00 9.08 C ATOM 419 C GLY A 833 8.993 12.994 15.947 1.00 8.88 C ATOM 420 O GLY A 833 7.843 12.833 16.373 1.00 11.32 O ATOM 421 H GLY A 833 8.588 10.603 16.913 1.00 0.00 H ATOM 422 N GLU A 834 9.338 13.979 15.128 1.00 9.02 N ATOM 423 CA GLU A 834 8.404 15.019 14.715 1.00 8.81 C ATOM 424 C GLU A 834 8.469 15.278 13.234 1.00 7.97 C ATOM 425 O GLU A 834 9.531 15.179 12.606 1.00 9.04 O ATOM 426 CB GLU A 834 8.712 16.343 15.396 1.00 13.52 C ATOM 427 CG GLU A 834 8.159 16.528 16.770 1.00 16.45 C ATOM 428 CD GLU A 834 8.552 17.862 17.368 1.00 19.26 C ATOM 429 OE1 GLU A 834 9.222 18.673 16.687 1.00 22.90 O ATOM 430 OE2 GLU A 834 8.215 18.095 18.543 1.00 22.38 O ATOM 431 H GLU A 834 10.313 14.010 14.767 1.00 0.00 H ATOM 432 N HIS A 835 7.321 15.631 12.668 1.00 8.69 N ATOM 433 CA HIS A 835 7.237 16.151 11.315 1.00 8.40 C ATOM 434 C HIS A 835 6.303 17.350 11.348 1.00 6.86 C ATOM 435 O HIS A 835 5.187 17.239 11.839 1.00 8.03 O ATOM 436 CB HIS A 835 6.713 15.074 10.390 1.00 8.53 C ATOM 437 CG HIS A 835 6.765 15.418 8.939 1.00 8.51 C ATOM 438 ND1 HIS A 835 7.812 16.093 8.350 1.00 10.53 N ATOM 439 CD2 HIS A 835 5.919 15.091 7.940 1.00 9.72 C ATOM 440 CE1 HIS A 835 7.582 16.202 7.051 1.00 8.85 C ATOM 441 NE2 HIS A 835 6.440 15.599 6.780 1.00 10.78 N ATOM 442 H HIS A 835 6.444 15.531 13.218 1.00 0.00 H ATOM 443 N HIS A 836 6.752 18.493 10.858 1.00 7.90 N ATOM 444 CA HIS A 836 6.013 19.750 10.948 1.00 8.42 C ATOM 445 C HIS A 836 5.486 20.026 12.364 1.00 8.69 C ATOM 446 O HIS A 836 4.369 20.517 12.539 1.00 10.87 O ATOM 447 CB HIS A 836 4.889 19.755 9.900 1.00 8.17 C ATOM 448 CG HIS A 836 5.408 19.610 8.504 1.00 9.30 C ATOM 449 ND1 HIS A 836 6.409 20.415 8.007 1.00 10.21 N ATOM 450 CD2 HIS A 836 5.120 18.720 7.527 1.00 11.16 C ATOM 451 CE1 HIS A 836 6.696 20.047 6.770 1.00 10.85 C ATOM 452 NE2 HIS A 836 5.936 19.013 6.461 1.00 11.83 N ATOM 453 H HIS A 836 7.678 18.497 10.385 1.00 0.00 H ATOM 454 N GLY A 837 6.317 19.710 13.358 1.00 9.85 N ATOM 455 CA GLY A 837 6.023 19.976 14.754 1.00 8.96 C ATOM 456 C GLY A 837 5.089 19.000 15.458 1.00 10.07 C ATOM 457 O GLY A 837 4.862 19.131 16.668 1.00 14.33 O ATOM 458 H GLY A 837 7.220 19.251 13.121 1.00 0.00 H ATOM 459 N ARG A 838 4.556 18.024 14.723 1.00 9.13 N ATOM 460 CA ARG A 838 3.689 17.012 15.306 1.00 7.91 C ATOM 461 C ARG A 838 4.511 15.786 15.706 1.00 8.05 C ATOM 462 O ARG A 838 5.262 15.238 14.887 1.00 8.05 O ATOM 463 CB ARG A 838 2.604 16.623 14.313 1.00 7.32 C ATOM 464 CG ARG A 838 1.482 15.795 14.916 1.00 6.39 C ATOM 465 CD ARG A 838 0.536 15.326 13.825 1.00 6.74 C ATOM 466 NE ARG A 838 0.156 13.924 13.948 1.00 7.20 N ATOM 467 CZ ARG A 838 -0.594 13.279 13.056 1.00 7.09 C ATOM 468 NH1 ARG A 838 -0.897 12.011 13.238 1.00 8.62 N ATOM 469 NH2 ARG A 838 -1.051 13.911 11.980 1.00 4.73 N ATOM 470 HE ARG A 838 0.490 13.397 14.780 1.00 0.00 H ATOM 471 HH12 ARG A 838 -1.483 11.511 12.539 1.00 0.00 H ATOM 472 HH11 ARG A 838 -0.551 11.509 14.081 1.00 0.00 H ATOM 473 HH22 ARG A 838 -1.636 13.402 11.287 1.00 0.00 H ATOM 474 HH21 ARG A 838 -0.824 14.915 11.831 1.00 0.00 H ATOM 475 H ARG A 838 4.766 17.985 13.705 1.00 0.00 H ATOM 476 N VAL A 839 4.369 15.375 16.964 1.00 9.05 N ATOM 477 CA VAL A 839 5.086 14.229 17.510 1.00 9.63 C ATOM 478 C VAL A 839 4.338 12.907 17.326 1.00 8.17 C ATOM 479 O VAL A 839 3.104 12.838 17.477 1.00 10.18 O ATOM 480 CB VAL A 839 5.379 14.398 19.020 1.00 12.95 C ATOM 481 CG1 VAL A 839 6.339 13.321 19.514 1.00 14.36 C ATOM 482 CG2 VAL A 839 5.942 15.772 19.315 1.00 16.22 C ATOM 483 H VAL A 839 3.717 15.895 17.586 1.00 0.00 H ATOM 484 N GLY A 840 5.076 11.852 17.009 1.00 8.19 N ATOM 485 CA GLY A 840 4.556 10.490 16.991 1.00 7.54 C ATOM 486 C GLY A 840 5.648 9.481 16.751 1.00 6.40 C ATOM 487 O GLY A 840 6.832 9.861 16.728 1.00 9.32 O ATOM 488 H GLY A 840 6.075 12.003 16.761 1.00 0.00 H ATOM 489 N ILE A 841 5.291 8.217 16.556 1.00 6.11 N ATOM 490 CA ILE A 841 6.275 7.163 16.370 1.00 6.73 C ATOM 491 C ILE A 841 6.252 6.602 14.961 1.00 7.01 C ATOM 492 O ILE A 841 5.211 6.556 14.308 1.00 7.70 O ATOM 493 CB ILE A 841 6.145 6.047 17.433 1.00 6.78 C ATOM 494 CG1 ILE A 841 4.801 5.302 17.348 1.00 7.81 C ATOM 495 CG2 ILE A 841 6.296 6.647 18.822 1.00 7.32 C ATOM 496 CD1 ILE A 841 4.782 4.010 18.139 1.00 8.44 C ATOM 497 H ILE A 841 4.280 7.974 16.536 1.00 0.00 H ATOM 498 N PHE A 842 7.413 6.177 14.479 1.00 7.14 N ATOM 499 CA PHE A 842 7.512 5.592 13.160 1.00 7.00 C ATOM 500 C PHE A 842 8.637 4.563 13.149 1.00 6.81 C ATOM 501 O PHE A 842 9.490 4.575 14.048 1.00 7.56 O ATOM 502 CB PHE A 842 7.723 6.664 12.082 1.00 7.75 C ATOM 503 CG PHE A 842 8.765 7.685 12.444 1.00 7.62 C ATOM 504 CD1 PHE A 842 10.116 7.461 12.180 1.00 7.43 C ATOM 505 CD2 PHE A 842 8.415 8.864 13.073 1.00 8.65 C ATOM 506 CE1 PHE A 842 11.080 8.396 12.513 1.00 7.80 C ATOM 507 CE2 PHE A 842 9.382 9.805 13.424 1.00 8.36 C ATOM 508 CZ PHE A 842 10.716 9.568 13.142 1.00 8.51 C ATOM 509 H PHE A 842 8.270 6.266 15.062 1.00 0.00 H ATOM 510 N PRO A 843 8.636 3.661 12.149 1.00 6.25 N ATOM 511 CA PRO A 843 9.621 2.575 12.133 1.00 6.69 C ATOM 512 C PRO A 843 11.050 3.001 11.777 1.00 7.39 C ATOM 513 O PRO A 843 11.271 3.724 10.819 1.00 7.17 O ATOM 514 CB PRO A 843 9.080 1.625 11.058 1.00 6.56 C ATOM 515 CG PRO A 843 7.622 1.981 10.932 1.00 6.22 C ATOM 516 CD PRO A 843 7.601 3.454 11.100 1.00 6.46 C ATOM 517 N ARG A 844 11.991 2.501 12.560 1.00 7.41 N ATOM 518 CA ARG A 844 13.430 2.627 12.319 1.00 7.99 C ATOM 519 C ARG A 844 13.812 2.280 10.887 1.00 8.10 C ATOM 520 O ARG A 844 14.579 3.012 10.249 1.00 9.85 O ATOM 521 CB ARG A 844 14.162 1.681 13.298 1.00 9.51 C ATOM 522 CG ARG A 844 15.656 1.558 13.148 1.00 10.78 C ATOM 523 CD ARG A 844 16.262 0.812 14.330 1.00 14.63 C ATOM 524 NE ARG A 844 15.680 -0.504 14.531 1.00 11.14 N ATOM 525 CZ ARG A 844 15.921 -1.586 13.799 1.00 12.64 C ATOM 526 NH1 ARG A 844 16.759 -1.546 12.764 1.00 12.52 N ATOM 527 NH2 ARG A 844 15.306 -2.722 14.103 1.00 13.67 N ATOM 528 HE ARG A 844 15.013 -0.609 15.322 1.00 0.00 H ATOM 529 HH12 ARG A 844 16.934 -2.404 12.203 1.00 0.00 H ATOM 530 HH11 ARG A 844 17.238 -0.657 12.517 1.00 0.00 H ATOM 531 HH22 ARG A 844 15.485 -3.577 13.539 1.00 0.00 H ATOM 532 HH21 ARG A 844 14.645 -2.757 14.905 1.00 0.00 H ATOM 533 H ARG A 844 11.687 1.981 13.408 1.00 0.00 H ATOM 534 N THR A 845 13.279 1.172 10.383 1.00 7.84 N ATOM 535 CA THR A 845 13.699 0.681 9.081 1.00 8.31 C ATOM 536 C THR A 845 13.086 1.465 7.918 1.00 7.60 C ATOM 537 O THR A 845 13.455 1.244 6.755 1.00 9.54 O ATOM 538 CB THR A 845 13.364 -0.797 8.910 1.00 8.26 C ATOM 539 OG1 THR A 845 11.945 -0.952 9.043 1.00 10.04 O ATOM 540 CG2 THR A 845 14.086 -1.654 9.942 1.00 9.13 C ATOM 541 HG1 THR A 845 11.707 -1.907 8.935 1.00 0.00 H ATOM 542 H THR A 845 12.557 0.653 10.923 1.00 0.00 H ATOM 543 N TYR A 846 12.145 2.363 8.195 1.00 7.87 N ATOM 544 CA TYR A 846 11.524 3.139 7.125 1.00 7.81 C ATOM 545 C TYR A 846 12.187 4.478 6.858 1.00 7.69 C ATOM 546 O TYR A 846 11.810 5.185 5.914 1.00 8.55 O ATOM 547 CB TYR A 846 10.032 3.350 7.414 1.00 7.14 C ATOM 548 CG TYR A 846 9.138 2.160 7.108 1.00 6.78 C ATOM 549 CD1 TYR A 846 9.409 0.912 7.622 1.00 6.56 C ATOM 550 CD2 TYR A 846 7.965 2.305 6.346 1.00 6.91 C ATOM 551 CE1 TYR A 846 8.577 -0.176 7.375 1.00 6.84 C ATOM 552 CE2 TYR A 846 7.149 1.227 6.085 1.00 8.87 C ATOM 553 CZ TYR A 846 7.450 -0.012 6.597 1.00 8.64 C ATOM 554 OH TYR A 846 6.611 -1.085 6.329 1.00 12.78 O ATOM 555 HH TYR A 846 5.706 -0.890 6.678 1.00 0.00 H ATOM 556 H TYR A 846 11.849 2.514 9.181 1.00 0.00 H ATOM 557 N ILE A 847 13.228 4.804 7.642 1.00 7.04 N ATOM 558 CA ILE A 847 13.928 6.069 7.494 1.00 7.32 C ATOM 559 C ILE A 847 15.438 5.817 7.299 1.00 6.88 C ATOM 560 O ILE A 847 15.931 4.713 7.529 1.00 7.75 O ATOM 561 CB ILE A 847 13.658 7.022 8.694 1.00 6.83 C ATOM 562 CG1 ILE A 847 14.250 6.505 10.030 1.00 6.87 C ATOM 563 CG2 ILE A 847 12.154 7.280 8.850 1.00 6.65 C ATOM 564 CD1 ILE A 847 15.763 6.602 10.186 1.00 7.08 C ATOM 565 H ILE A 847 13.541 4.134 8.373 1.00 0.00 H ATOM 566 N GLU A 848 16.116 6.847 6.825 1.00 7.03 N ATOM 567 CA GLU A 848 17.582 6.870 6.802 1.00 6.45 C ATOM 568 C GLU A 848 18.054 8.075 7.589 1.00 6.70 C ATOM 569 O GLU A 848 17.533 9.176 7.422 1.00 8.45 O ATOM 570 CB GLU A 848 18.104 6.945 5.374 1.00 8.38 C ATOM 571 CG GLU A 848 17.788 8.248 4.657 1.00 10.29 C ATOM 572 CD GLU A 848 18.165 8.216 3.195 1.00 13.11 C ATOM 573 OE1 GLU A 848 17.472 8.879 2.393 1.00 17.21 O ATOM 574 OE2 GLU A 848 19.153 7.527 2.856 1.00 16.23 O ATOM 575 H GLU A 848 15.594 7.667 6.457 1.00 0.00 H ATOM 576 N LEU A 849 19.042 7.857 8.465 1.00 6.82 N ATOM 577 CA LEU A 849 19.584 8.924 9.286 1.00 6.82 C ATOM 578 C LEU A 849 20.447 9.812 8.389 1.00 6.75 C ATOM 579 O LEU A 849 21.277 9.309 7.634 1.00 8.73 O ATOM 580 CB LEU A 849 20.369 8.339 10.472 1.00 7.16 C ATOM 581 CG LEU A 849 19.500 7.590 11.493 1.00 8.07 C ATOM 582 CD1 LEU A 849 20.350 6.765 12.444 1.00 6.82 C ATOM 583 CD2 LEU A 849 18.638 8.557 12.291 1.00 8.80 C ATOM 584 H LEU A 849 19.432 6.897 8.560 1.00 0.00 H ATOM 585 N LEU A 850 20.222 11.111 8.450 1.00 6.94 N ATOM 586 CA LEU A 850 20.891 12.076 7.583 1.00 7.56 C ATOM 587 C LEU A 850 22.155 12.658 8.224 1.00 7.48 C ATOM 588 O LEU A 850 22.233 12.838 9.442 1.00 7.88 O ATOM 589 CB LEU A 850 19.962 13.231 7.245 1.00 6.93 C ATOM 590 CG LEU A 850 18.729 12.910 6.398 1.00 7.47 C ATOM 591 CD1 LEU A 850 17.886 14.162 6.325 1.00 8.09 C ATOM 592 CD2 LEU A 850 19.120 12.435 5.006 1.00 7.58 C ATOM 593 H LEU A 850 19.536 11.463 9.148 1.00 0.00 H ATOM 594 N PRO A 851 23.161 12.968 7.402 1.00 7.01 N ATOM 595 CA PRO A 851 24.402 13.565 7.901 1.00 6.93 C ATOM 596 C PRO A 851 24.248 15.035 8.263 1.00 7.97 C ATOM 597 O PRO A 851 23.320 15.698 7.806 1.00 10.53 O ATOM 598 CB PRO A 851 25.339 13.425 6.709 1.00 6.98 C ATOM 599 CG PRO A 851 24.451 13.475 5.535 1.00 7.93 C ATOM 600 CD PRO A 851 23.229 12.729 5.953 1.00 6.44 C ATOM 601 N PRO A 852 25.152 15.567 9.091 1.00 9.59 N ATOM 602 CA PRO A 852 25.104 16.981 9.445 1.00 11.79 C ATOM 603 C PRO A 852 25.352 17.916 8.277 1.00 14.88 C ATOM 604 O PRO A 852 26.172 17.624 7.397 1.00 17.59 O ATOM 605 CB PRO A 852 26.244 17.136 10.466 1.00 10.49 C ATOM 606 CG PRO A 852 27.147 16.000 10.174 1.00 10.44 C ATOM 607 CD PRO A 852 26.280 14.871 9.725 1.00 8.88 C ATOM 608 N ALA A 853 24.671 19.061 8.318 1.00 18.76 N ATOM 609 CA ALA A 853 24.851 20.124 7.334 1.00 21.33 C ATOM 610 C ALA A 853 26.148 20.910 7.574 1.00 23.18 C ATOM 611 O ALA A 853 26.490 21.226 8.710 1.00 26.88 O ATOM 612 CB ALA A 853 23.651 21.064 7.367 1.00 23.09 C ATOM 613 H ALA A 853 23.982 19.203 9.084 1.00 0.00 H ATOM 614 N GLU A 854 26.846 21.226 6.486 1.00 24.27 N ATOM 615 CA GLU A 854 28.038 22.066 6.525 1.00 17.60 C ATOM 616 C GLU A 854 27.755 23.418 7.161 1.00 21.33 C ATOM 617 O GLU A 854 27.062 24.257 6.599 1.00 23.77 O ATOM 618 CB GLU A 854 28.607 22.253 5.127 1.00 18.40 C ATOM 619 CG GLU A 854 29.865 23.115 5.085 1.00 28.05 C ATOM 620 CD GLU A 854 30.679 22.937 3.815 1.00 37.91 C ATOM 621 OE1 GLU A 854 31.438 23.870 3.471 1.00 52.42 O ATOM 622 OE2 GLU A 854 30.570 21.873 3.163 1.00 45.92 O ATOM 623 H GLU A 854 26.528 20.858 5.567 1.00 0.00 H TER 624 GLU A 854 HETATM 625 O HOH 1 22.954 7.138 7.394 1.00 13.41 O HETATM 626 O HOH 2 20.917 11.839 11.662 1.00 9.92 O HETATM 627 O HOH 3 11.577 -0.653 12.158 1.00 12.51 O HETATM 628 O HOH 4 9.074 19.046 12.834 1.00 13.08 O HETATM 629 O HOH 5 6.934 4.272 -0.655 1.00 17.94 O HETATM 630 O HOH 6 0.733 -0.376 13.545 1.00 12.91 O HETATM 631 O HOH 7 2.680 1.568 5.478 1.00 15.83 O HETATM 632 O HOH 8 -3.694 5.573 7.793 1.00 23.76 O HETATM 633 O HOH 9 8.227 -3.186 18.057 1.00 13.85 O HETATM 634 O HOH 10 11.416 -3.904 21.373 1.00 12.91 O HETATM 635 O HOH 11 6.910 23.011 8.979 1.00 14.40 O HETATM 636 O HOH 12 18.556 14.078 1.830 1.00 16.45 O HETATM 637 O HOH 13 21.890 15.674 15.314 1.00 14.11 O HETATM 638 O HOH 14 8.300 -2.821 22.741 1.00 16.66 O HETATM 639 O HOH 15 17.210 6.818 22.353 1.00 16.36 O HETATM 640 O HOH 16 -4.908 4.342 18.600 1.00 19.40 O HETATM 641 O HOH 17 1.199 2.492 18.214 1.00 16.41 O HETATM 642 O HOH 18 3.767 -0.682 6.508 1.00 16.70 O HETATM 643 O HOH 19 13.590 9.187 0.160 1.00 24.70 O HETATM 644 O HOH 20 0.306 14.813 2.127 1.00 19.06 O HETATM 645 O HOH 21 18.626 16.513 3.439 1.00 19.16 O HETATM 646 O HOH 22 3.666 13.245 5.103 1.00 17.75 O HETATM 647 O HOH 23 15.445 -0.126 5.599 1.00 28.86 O HETATM 648 O HOH 24 5.419 6.187 -1.963 1.00 19.68 O HETATM 649 O HOH 25 -1.516 -1.823 14.297 1.00 24.06 O HETATM 650 O HOH 26 2.266 16.701 18.510 1.00 23.86 O HETATM 651 O HOH 27 21.666 9.509 4.686 1.00 20.97 O HETATM 652 O HOH 28 5.069 1.880 2.109 1.00 25.08 O HETATM 653 O HOH 29 11.071 18.819 14.690 1.00 14.52 O HETATM 654 O HOH 30 11.241 19.934 21.537 1.00 21.53 O HETATM 655 O HOH 31 -6.006 1.032 11.922 1.00 26.92 O HETATM 656 O HOH 32 13.379 3.811 -1.129 1.00 31.21 O HETATM 657 O HOH 33 5.919 1.726 -0.372 1.00 34.05 O HETATM 658 O HOH 34 7.403 22.959 11.742 1.00 13.03 O HETATM 659 O HOH 35 19.071 -1.035 15.972 1.00 22.38 O HETATM 660 O HOH 36 20.253 -1.802 13.310 1.00 30.79 O HETATM 661 O HOH 37 13.029 -4.966 24.018 1.00 20.67 O HETATM 662 O HOH 38 9.489 17.213 4.693 1.00 18.42 O HETATM 663 O HOH 39 1.346 11.827 15.316 1.00 16.73 O HETATM 664 O HOH 40 21.936 15.996 5.282 1.00 27.01 O HETATM 665 O HOH 41 -5.199 4.820 9.294 1.00 24.72 O HETATM 666 O HOH 42 10.148 -4.119 24.410 1.00 28.76 O HETATM 667 O HOH 43 22.144 14.334 2.989 1.00 21.16 O HETATM 668 O HOH 44 21.914 11.499 2.745 1.00 27.77 O HETATM 669 O HOH 45 1.772 20.418 11.701 1.00 28.96 O HETATM 670 O HOH 46 15.536 -0.776 22.203 1.00 20.98 O HETATM 671 O HOH 47 1.071 7.525 2.879 1.00 41.97 O HETATM 672 O HOH 48 0.791 8.572 5.189 1.00 37.47 O HETATM 673 O HOH 49 3.289 8.996 19.948 1.00 23.29 O HETATM 674 O HOH 50 11.944 -3.451 12.110 1.00 19.87 O HETATM 675 O HOH 51 -2.126 5.441 -0.414 1.00 55.16 O HETATM 676 O HOH 52 -0.616 -4.156 10.100 1.00 37.36 O HETATM 677 O HOH 53 5.121 15.835 2.762 1.00 28.92 O HETATM 678 O HOH 54 5.880 21.491 18.203 1.00 40.58 O HETATM 679 O HOH 55 -1.673 10.123 12.179 1.00 23.17 O HETATM 680 O HOH 56 3.945 13.179 7.879 1.00 14.60 O HETATM 681 O HOH 57 18.350 11.398 1.559 1.00 25.77 O HETATM 682 O HOH 58 17.299 3.476 10.874 1.00 32.76 O HETATM 683 O HOH 59 9.647 3.200 25.396 1.00 33.12 O HETATM 684 O HOH 60 1.953 23.321 10.939 1.00 78.17 O HETATM 685 O HOH 61 18.677 1.800 16.171 1.00 28.55 O HETATM 686 O HOH 62 16.252 14.399 21.831 1.00 31.98 O HETATM 687 O HOH 63 17.803 10.129 22.773 1.00 34.14 O HETATM 688 O HOH 64 2.959 1.377 16.685 1.00 18.14 O HETATM 689 O HOH 65 -0.302 18.858 13.130 1.00 23.01 O HETATM 690 O HOH 66 21.070 18.393 17.330 1.00 35.03 O HETATM 691 O HOH 67 23.360 20.073 17.057 1.00 35.95 O HETATM 692 O HOH 68 -0.551 10.385 15.273 1.00 22.96 O HETATM 693 O HOH 69 -1.514 18.105 15.785 1.00 42.00 O HETATM 694 O HOH 70 19.261 3.585 3.908 1.00 32.66 O HETATM 695 O HOH 71 20.106 3.321 6.251 1.00 31.39 O HETATM 696 O HOH 72 29.402 25.221 8.352 1.00 39.40 O HETATM 697 O HOH 73 -1.790 8.806 14.343 1.00 19.96 O HETATM 698 O HOH 74 11.249 -3.625 9.289 1.00 17.44 O HETATM 699 O HOH 75 2.312 -2.515 12.919 1.00 12.67 O HETATM 700 O HOH 76 6.512 -5.269 19.992 1.00 14.44 O HETATM 701 O HOH 77 2.384 -5.414 19.286 1.00 18.23 O HETATM 702 O HOH 78 -0.232 0.458 19.858 1.00 22.01 O HETATM 703 O HOH 79 2.993 -7.619 20.622 1.00 20.25 O HETATM 704 O HOH 80 7.304 -0.807 24.576 1.00 32.28 O HETATM 705 O HOH 81 1.753 0.007 21.676 1.00 26.26 O HETATM 706 O HOH 82 6.568 2.045 24.608 1.00 42.63 O HETATM 707 O HOH 83 5.227 -4.503 5.142 1.00 35.89 O HETATM 708 N VAL A 84 6.952 -3.955 -1.344 1.00 0.24 N HETATM 709 CA VAL A 84 8.048 -2.947 -1.531 1.00 0.06 C HETATM 710 C VAL A 84 8.625 -2.368 -0.233 1.00 0.23 C HETATM 711 O VAL A 84 9.852 -2.310 -0.098 1.00 -0.39 O HETATM 712 N VAL A 84 7.764 -1.920 0.715 1.00 -0.25 N HETATM 713 CA VAL A 84 8.381 -1.430 1.946 1.00 0.13 C HETATM 714 C VAL A 84 8.870 -2.571 2.817 1.00 0.21 C HETATM 715 O VAL A 84 8.477 -3.717 2.598 1.00 -0.39 O HETATM 716 N VAL A 84 9.723 -2.264 3.805 1.00 -0.25 N HETATM 717 CA VAL A 84 10.209 -3.319 4.687 1.00 0.13 C HETATM 718 C VAL A 84 9.078 -3.955 5.482 1.00 0.21 C HETATM 719 O VAL A 84 8.023 -3.331 5.656 1.00 -0.39 O HETATM 720 N VAL A 84 9.288 -5.190 5.970 1.00 -0.25 N HETATM 721 CA VAL A 84 8.303 -5.774 6.872 1.00 0.13 C HETATM 722 C VAL A 84 7.938 -4.812 8.013 1.00 0.20 C HETATM 723 O VAL A 84 8.791 -4.239 8.670 1.00 -0.39 O HETATM 724 N VAL A 84 6.651 -4.606 8.196 1.00 -0.26 N HETATM 725 CA VAL A 84 6.166 -3.679 9.209 1.00 0.13 C HETATM 726 C VAL A 84 6.377 -4.251 10.608 1.00 0.21 C HETATM 727 O VAL A 84 5.970 -5.376 10.877 1.00 -0.39 O HETATM 728 N VAL A 84 7.026 -3.481 11.496 1.00 -0.25 N HETATM 729 CA VAL A 84 7.114 -3.990 12.868 1.00 0.13 C HETATM 730 C VAL A 84 5.777 -3.873 13.613 1.00 0.21 C HETATM 731 O VAL A 84 4.972 -2.979 13.297 1.00 -0.39 O HETATM 732 N VAL A 84 5.536 -4.765 14.591 1.00 -0.25 N HETATM 733 CA VAL A 84 4.323 -4.623 15.395 1.00 0.13 C HETATM 734 C VAL A 84 4.480 -3.442 16.343 1.00 0.21 C HETATM 735 O VAL A 84 5.602 -3.043 16.632 1.00 -0.39 O HETATM 736 N VAL A 84 3.376 -2.892 16.847 1.00 -0.25 N HETATM 737 CA VAL A 84 3.453 -1.787 17.799 1.00 0.13 C HETATM 738 C VAL A 84 4.270 -2.157 19.042 1.00 0.21 C HETATM 739 O VAL A 84 4.377 -3.347 19.377 1.00 -0.39 O HETATM 740 N VAL A 84 4.853 -1.152 19.724 1.00 -0.25 N HETATM 741 CA VAL A 84 5.593 -1.445 20.958 1.00 0.13 C HETATM 742 C VAL A 84 4.775 -2.224 21.994 1.00 0.20 C HETATM 743 O VAL A 84 3.543 -2.070 22.068 1.00 -0.39 O HETATM 744 N VAL A 84 5.464 -3.069 22.762 1.00 -0.27 N HETATM 745 CA VAL A 84 4.839 -3.884 23.804 1.00 0.12 C HETATM 746 C VAL A 84 4.213 -3.017 24.892 1.00 0.21 C HETATM 747 O VAL A 84 3.167 -3.361 25.441 1.00 -0.41 O HETATM 748 O1 VAL A 84 4.772 -1.940 25.231 1.00 -0.41 O HETATM 749 CB VAL A 84 5.866 -4.834 24.433 1.00 -0.00 C HETATM 750 CG VAL A 84 6.479 -5.825 23.449 1.00 0.00 C HETATM 751 CD VAL A 84 5.469 -6.831 22.936 1.00 0.04 C HETATM 752 OE1 VAL A 84 4.830 -7.509 23.767 1.00 -0.57 O HETATM 753 OE2 VAL A 84 5.319 -6.944 21.704 1.00 -0.57 O HETATM 754 H VAL A 84 7.292 -6.367 23.954 1.00 0.04 H HETATM 755 H VAL A 84 6.887 -5.267 22.593 1.00 0.04 H HETATM 756 H VAL A 84 5.367 -5.403 25.231 1.00 0.03 H HETATM 757 H VAL A 84 6.677 -4.229 24.865 1.00 0.03 H HETATM 758 H VAL A 84 4.044 -4.485 23.339 1.00 0.08 H HETATM 759 H VAL A 84 6.451 -3.149 22.619 1.00 0.19 H HETATM 760 CB VAL A 84 5.940 -0.058 21.496 1.00 -0.01 C HETATM 761 CG VAL A 84 5.906 0.843 20.321 1.00 -0.03 C HETATM 762 CD VAL A 84 4.865 0.283 19.396 1.00 0.04 C HETATM 763 H VAL A 84 3.882 0.739 19.587 1.00 0.05 H HETATM 764 H VAL A 84 5.145 0.444 18.345 1.00 0.05 H HETATM 765 H VAL A 84 6.888 0.860 19.825 1.00 0.03 H HETATM 766 H VAL A 84 5.633 1.863 20.630 1.00 0.03 H HETATM 767 H VAL A 84 6.942 -0.061 21.949 1.00 0.03 H HETATM 768 H VAL A 84 5.200 0.260 22.245 1.00 0.03 H HETATM 769 H VAL A 84 6.505 -2.014 20.726 1.00 0.08 H HETATM 770 CB VAL A 84 1.987 -1.544 18.174 1.00 -0.01 C HETATM 771 CG VAL A 84 1.216 -2.047 17.011 1.00 -0.03 C HETATM 772 CD VAL A 84 1.987 -3.216 16.477 1.00 0.04 C HETATM 773 H VAL A 84 1.660 -4.154 16.949 1.00 0.05 H HETATM 774 H VAL A 84 1.877 -3.297 15.386 1.00 0.05 H HETATM 775 H VAL A 84 1.129 -1.264 16.243 1.00 0.03 H HETATM 776 H VAL A 84 0.211 -2.364 17.327 1.00 0.03 H HETATM 777 H VAL A 84 1.799 -0.472 18.331 1.00 0.03 H HETATM 778 H VAL A 84 1.722 -2.100 19.085 1.00 0.03 H HETATM 779 H VAL A 84 3.893 -0.896 17.327 1.00 0.08 H HETATM 780 CB VAL A 84 4.281 -5.927 16.185 1.00 -0.01 C HETATM 781 CG VAL A 84 5.723 -6.242 16.398 1.00 -0.03 C HETATM 782 CD VAL A 84 6.422 -5.817 15.135 1.00 0.04 C HETATM 783 H VAL A 84 7.422 -5.415 15.355 1.00 0.05 H HETATM 784 H VAL A 84 6.511 -6.659 14.432 1.00 0.05 H HETATM 785 H VAL A 84 5.859 -7.320 16.568 1.00 0.03 H HETATM 786 H VAL A 84 6.115 -5.683 17.260 1.00 0.03 H HETATM 787 H VAL A 84 3.784 -6.722 15.609 1.00 0.03 H HETATM 788 H VAL A 84 3.761 -5.790 17.145 1.00 0.03 H HETATM 789 H VAL A 84 3.428 -4.497 14.768 1.00 0.08 H HETATM 790 CB VAL A 84 8.139 -3.073 13.525 1.00 -0.01 C HETATM 791 CG VAL A 84 8.022 -1.794 12.782 1.00 -0.03 C HETATM 792 CD VAL A 84 7.651 -2.153 11.366 1.00 0.04 C HETATM 793 H VAL A 84 6.940 -1.424 10.950 1.00 0.05 H HETATM 794 H VAL A 84 8.545 -2.201 10.726 1.00 0.05 H HETATM 795 H VAL A 84 8.981 -1.256 12.799 1.00 0.03 H HETATM 796 H VAL A 84 7.240 -1.164 13.231 1.00 0.03 H HETATM 797 H VAL A 84 9.153 -3.489 13.426 1.00 0.03 H HETATM 798 H VAL A 84 7.904 -2.927 14.590 1.00 0.03 H HETATM 799 H VAL A 84 7.451 -5.037 12.875 1.00 0.08 H HETATM 800 CB VAL A 84 4.679 -3.409 8.977 1.00 -0.01 C HETATM 801 CG VAL A 84 4.115 -2.247 9.752 1.00 -0.02 C HETATM 802 CD VAL A 84 2.621 -2.120 9.513 1.00 0.06 C HETATM 803 NE VAL A 84 2.060 -1.080 10.353 1.00 -0.27 N HETATM 804 CZ VAL A 84 1.784 0.167 9.979 1.00 0.29 C HETATM 805 NH1 VAL A 84 1.995 0.596 8.734 1.00 -0.28 N HETATM 806 H VAL A 84 1.770 1.568 8.479 1.00 0.26 H HETATM 807 H VAL A 84 2.383 -0.045 8.027 1.00 0.26 H HETATM 808 NH2 VAL A 84 1.279 1.005 10.871 1.00 -0.28 N HETATM 809 H VAL A 84 1.110 0.689 11.837 1.00 0.26 H HETATM 810 H VAL A 84 1.055 1.973 10.599 1.00 0.26 H HETATM 811 H VAL A 84 1.856 -1.330 11.331 1.00 0.26 H HETATM 812 H VAL A 84 2.134 -3.078 9.748 1.00 0.07 H HETATM 813 H VAL A 84 2.443 -1.868 8.457 1.00 0.07 H HETATM 814 H VAL A 84 4.613 -1.321 9.428 1.00 0.03 H HETATM 815 H VAL A 84 4.297 -2.406 10.825 1.00 0.03 H HETATM 816 H VAL A 84 4.120 -4.312 9.261 1.00 0.03 H HETATM 817 H VAL A 84 4.532 -3.208 7.906 1.00 0.03 H HETATM 818 H VAL A 84 6.722 -2.733 9.124 1.00 0.08 H HETATM 819 H VAL A 84 5.992 -5.097 7.627 1.00 0.19 H HETATM 820 CB VAL A 84 9.004 -7.035 7.393 1.00 -0.01 C HETATM 821 CG VAL A 84 9.971 -7.397 6.321 1.00 -0.03 C HETATM 822 CD VAL A 84 10.437 -6.089 5.751 1.00 0.04 C HETATM 823 H VAL A 84 11.329 -5.724 6.282 1.00 0.05 H HETATM 824 H VAL A 84 10.662 -6.185 4.679 1.00 0.05 H HETATM 825 H VAL A 84 9.478 -8.002 5.545 1.00 0.03 H HETATM 826 H VAL A 84 10.819 -7.959 6.740 1.00 0.03 H HETATM 827 H VAL A 84 8.278 -7.846 7.551 1.00 0.03 H HETATM 828 H VAL A 84 9.530 -6.825 8.336 1.00 0.03 H HETATM 829 H VAL A 84 7.387 -6.040 6.324 1.00 0.08 H HETATM 830 CB VAL A 84 11.154 -2.581 5.642 1.00 -0.01 C HETATM 831 CG VAL A 84 11.529 -1.331 4.929 1.00 -0.03 C HETATM 832 CD VAL A 84 10.308 -0.955 4.145 1.00 0.04 C HETATM 833 H VAL A 84 9.614 -0.357 4.754 1.00 0.05 H HETATM 834 H VAL A 84 10.577 -0.393 3.238 1.00 0.05 H HETATM 835 H VAL A 84 12.381 -1.509 4.257 1.00 0.03 H HETATM 836 H VAL A 84 11.788 -0.538 5.647 1.00 0.03 H HETATM 837 H VAL A 84 12.046 -3.190 5.849 1.00 0.03 H HETATM 838 H VAL A 84 10.642 -2.347 6.587 1.00 0.03 H HETATM 839 H VAL A 84 10.742 -4.093 4.115 1.00 0.08 H HETATM 840 CB VAL A 84 7.241 -0.690 2.643 1.00 -0.01 C HETATM 841 CG VAL A 84 6.022 -1.417 2.200 1.00 -0.03 C HETATM 842 CD VAL A 84 6.296 -1.794 0.767 1.00 0.04 C HETATM 843 H VAL A 84 5.811 -2.748 0.512 1.00 0.05 H HETATM 844 H VAL A 84 5.945 -1.009 0.081 1.00 0.05 H HETATM 845 H VAL A 84 5.138 -0.766 2.267 1.00 0.03 H HETATM 846 H VAL A 84 5.863 -2.316 2.813 1.00 0.03 H HETATM 847 H VAL A 84 7.206 0.363 2.326 1.00 0.03 H HETATM 848 H VAL A 84 7.352 -0.741 3.736 1.00 0.03 H HETATM 849 H VAL A 84 9.218 -0.752 1.723 1.00 0.08 H HETATM 850 CB VAL A 84 7.607 -1.779 -2.438 1.00 -0.00 C HETATM 851 H VAL A 84 8.438 -1.066 -2.548 1.00 0.03 H HETATM 852 H VAL A 84 6.744 -1.269 -1.986 1.00 0.03 H HETATM 853 H VAL A 84 7.325 -2.169 -3.427 1.00 0.03 H HETATM 854 H VAL A 84 8.869 -3.473 -2.041 1.00 0.11 H HETATM 855 H VAL A 84 6.636 -4.279 -2.245 1.00 0.20 H HETATM 856 H VAL A 84 6.183 -3.528 -0.852 1.00 0.20 H HETATM 857 H VAL A 84 7.301 -4.736 -0.810 1.00 0.20 H CONECT 1 2 10 11 12 CONECT 10 1 CONECT 11 1 CONECT 12 1 CONECT 708 709 855 856 857 CONECT 709 708 710 850 854 CONECT 710 709 711 712 CONECT 711 710 CONECT 712 710 713 842 CONECT 713 712 714 840 849 CONECT 714 713 715 716 CONECT 715 714 CONECT 716 714 717 832 CONECT 717 716 718 830 839 CONECT 718 717 719 720 CONECT 719 718 CONECT 720 718 721 822 CONECT 721 720 722 820 829 CONECT 722 721 723 724 CONECT 723 722 CONECT 724 722 725 819 CONECT 725 724 726 800 818 CONECT 726 725 727 728 CONECT 727 726 CONECT 728 726 729 792 CONECT 729 728 730 790 799 CONECT 730 729 731 732 CONECT 731 730 CONECT 732 730 733 782 CONECT 733 732 734 780 789 CONECT 734 733 735 736 CONECT 735 734 CONECT 736 734 737 772 CONECT 737 736 738 770 779 CONECT 738 737 739 740 CONECT 739 738 CONECT 740 738 741 762 CONECT 741 740 742 760 769 CONECT 742 741 743 744 CONECT 743 742 CONECT 744 742 745 759 CONECT 745 744 746 749 758 CONECT 746 745 747 748 CONECT 747 746 CONECT 748 746 CONECT 749 745 750 756 757 CONECT 750 749 751 754 755 CONECT 751 750 752 753 CONECT 752 751 CONECT 753 751 CONECT 754 750 CONECT 755 750 CONECT 756 749 CONECT 757 749 CONECT 758 745 CONECT 759 744 CONECT 760 741 761 767 768 CONECT 761 760 762 765 766 CONECT 762 740 761 763 764 CONECT 763 762 CONECT 764 762 CONECT 765 761 CONECT 766 761 CONECT 767 760 CONECT 768 760 CONECT 769 741 CONECT 770 737 771 777 778 CONECT 771 770 772 775 776 CONECT 772 736 771 773 774 CONECT 773 772 CONECT 774 772 CONECT 775 771 CONECT 776 771 CONECT 777 770 CONECT 778 770 CONECT 779 737 CONECT 780 733 781 787 788 CONECT 781 780 782 785 786 CONECT 782 732 781 783 784 CONECT 783 782 CONECT 784 782 CONECT 785 781 CONECT 786 781 CONECT 787 780 CONECT 788 780 CONECT 789 733 CONECT 790 729 791 797 798 CONECT 791 790 792 795 796 CONECT 792 728 791 793 794 CONECT 793 792 CONECT 794 792 CONECT 795 791 CONECT 796 791 CONECT 797 790 CONECT 798 790 CONECT 799 729 CONECT 800 725 801 816 817 CONECT 801 800 802 814 815 CONECT 802 801 803 812 813 CONECT 803 802 804 811 CONECT 804 803 805 808 CONECT 805 804 806 807 CONECT 806 805 CONECT 807 805 CONECT 808 804 809 810 CONECT 809 808 CONECT 810 808 CONECT 811 803 CONECT 812 802 CONECT 813 802 CONECT 814 801 CONECT 815 801 CONECT 816 800 CONECT 817 800 CONECT 818 725 CONECT 819 724 CONECT 820 721 821 827 828 CONECT 821 820 822 825 826 CONECT 822 720 821 823 824 CONECT 823 822 CONECT 824 822 CONECT 825 821 CONECT 826 821 CONECT 827 820 CONECT 828 820 CONECT 829 721 CONECT 830 717 831 837 838 CONECT 831 830 832 835 836 CONECT 832 716 831 833 834 CONECT 833 832 CONECT 834 832 CONECT 835 831 CONECT 836 831 CONECT 837 830 CONECT 838 830 CONECT 839 717 CONECT 840 713 841 847 848 CONECT 841 840 842 845 846 CONECT 842 712 841 843 844 CONECT 843 842 CONECT 844 842 CONECT 845 841 CONECT 846 841 CONECT 847 840 CONECT 848 840 CONECT 849 713 CONECT 850 709 851 852 853 CONECT 851 850 CONECT 852 850 CONECT 853 850 CONECT 854 709 CONECT 855 708 CONECT 856 708 CONECT 857 708 MASTER 0 0 0 0 0 0 0 0 856 1 154 5 END
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Entry Information
PDB ID
4lnp
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
The first SH3 domain from CAP/Ponsin, SH3a
Ligand Name
10-mer
EC.Number
E.C.-.-.-.-
Resolution
1.41(Å)
Affinity (Kd/Ki/IC50)
Kd=214uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) J.Struct.Biol. Vol. 187: pp. 194-205
Ligand Properties
Formula
C
4
9
H
7
7
N
1
3
O
1
3
Molecular Weight
1056.210
Exact Mass
1055.580
No. of atoms
152
No. of bonds
158
Polar Surface Area
368.62
LOGP Value
-0.43 (
Computed with XLOGP3
)
-3.65 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 13
No. of Rotatable Bonds: 26
No. of Nitrogen and Oxygen Atoms: 26
No. of Rings: 7
Canonical SMILES
OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)CCC[NH+]=C(N)N
InChI String
InChI=1S/C49H75N13O13/c1-28(50)41(67)58-23-5-13-33(58)45(71)60-25-7-15-35(60)43(69)56-21-3-11-31(56)39(65)54-29(10-2-20-53-49(51)52)42(68)59-24-6-14-34(59)46(72)62-27-9-17-37(62)47(73)61-26-8-16-36(61)44(70)57-22-4-12-32(57)40(66)55-30(48(74)75)18-19-38(63)64/h28-37H,2-27,50H2,1H3,(H,54,65)(H,55,66)(H,63,64)(H,74,75)(H4,51,52,53)/p+2/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
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Pubchem
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UniProtKB AC
UniProt accession number (AC):
Q9BX66
P18206
Entrez Gene ID
NCBI Entrez Gene ID:
10580
7414
ASD
Information of known allosteric effects of PDB entries
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