REMARK Name = BDB053322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 0.890 1.474 -1.881 0.00 0.00 +0.242 C ATOM 2 N UNK A 3 -0.340 1.746 -1.143 0.00 0.00 -0.277 N ATOM 3 C UNK A 3 -1.532 0.682 -1.051 0.00 0.00 +0.172 C ATOM 4 C UNK A 3 -1.690 0.849 0.451 0.00 0.00 +0.025 C ATOM 5 C UNK A 3 -1.104 1.926 1.371 0.00 0.00 +0.023 C ATOM 6 C UNK A 3 -0.380 2.329 0.088 0.00 0.00 +0.094 C ATOM 7 O UNK A 3 0.838 0.712 -2.861 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C UNK A 3 -3.177 0.354 -1.522 0.00 0.00 +0.254 C ATOM 9 N UNK A 3 -4.035 1.408 -1.610 0.00 0.00 -0.201 NA ATOM 10 O UNK A 3 -3.487 -0.849 -1.576 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C UNK A 3 -5.635 1.185 -1.786 0.00 0.00 +0.217 C BRANCH 11 12 ATOM 12 C UNK A 3 -6.274 0.827 -3.241 0.00 0.00 +0.196 C ATOM 13 O UNK A 3 -5.708 -0.111 -4.003 0.00 0.00 -0.228 OA ATOM 14 C UNK A 3 -6.361 2.115 -4.243 0.00 0.00 +0.030 C ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C UNK A 3 -6.528 0.593 -0.524 0.00 0.00 +0.258 C ATOM 16 N UNK A 3 -7.880 0.906 -0.531 0.00 0.00 -0.202 NA ATOM 17 O UNK A 3 -5.986 0.087 0.466 0.00 0.00 -0.272 OA BRANCH 16 18 ATOM 18 C UNK A 3 -8.906 -0.206 -0.716 0.00 0.00 +0.197 C BRANCH 18 19 ATOM 19 C UNK A 3 -10.353 -0.070 0.039 0.00 0.00 +0.256 C ATOM 20 N UNK A 3 -11.318 0.525 -0.715 0.00 0.00 -0.202 NA ATOM 21 O UNK A 3 -10.564 -0.554 1.160 0.00 0.00 -0.272 OA BRANCH 20 22 ATOM 22 C UNK A 3 -12.643 -0.123 -0.846 0.00 0.00 +0.202 C BRANCH 22 23 ATOM 23 C UNK A 3 -13.831 0.142 0.148 0.00 0.00 +0.256 C ATOM 24 N UNK A 3 -14.657 1.137 -0.263 0.00 0.00 -0.203 NA ATOM 25 O UNK A 3 -14.069 -0.589 1.114 0.00 0.00 -0.272 OA BRANCH 24 26 ATOM 26 C UNK A 3 -16.063 0.890 0.066 0.00 0.00 +0.194 C BRANCH 26 27 ATOM 27 C UNK A 3 -16.976 1.417 -1.039 0.00 0.00 +0.275 C ATOM 28 O UNK A 3 -18.174 1.685 -0.900 0.00 0.00 -0.270 OA ATOM 29 N UNK A 3 -16.508 1.514 -2.436 0.00 0.00 -0.087 NA ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C UNK A 3 -16.415 1.529 1.353 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C UNK A 3 -16.777 2.132 2.728 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C UNK A 3 -17.133 2.691 4.115 0.00 0.00 +0.021 C BRANCH 32 33 ATOM 33 C UNK A 3 -17.512 3.188 5.524 0.00 0.00 +0.109 C ATOM 34 N UNK A 3 -17.887 3.640 6.864 0.00 0.00 -0.131 NA ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 24 26 ENDBRANCH 22 23 BRANCH 22 35 ATOM 35 C UNK A 3 -12.552 -1.582 -1.060 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 C UNK A 3 -12.603 -2.994 -1.169 0.00 0.00 +0.263 C ATOM 37 O UNK A 3 -13.415 -3.577 -1.885 0.00 0.00 -0.272 OA ATOM 38 N UNK A 3 -11.741 -3.824 -0.341 0.00 0.00 -0.088 NA ENDBRANCH 35 36 ENDBRANCH 22 35 ENDBRANCH 20 22 ENDBRANCH 18 19 BRANCH 18 39 ATOM 39 C UNK A 3 -8.356 -1.556 -0.402 0.00 0.00 +0.050 C BRANCH 39 40 ATOM 40 C UNK A 3 -7.689 -2.792 -0.133 0.00 0.00 -0.037 A ATOM 41 C UNK A 3 -8.304 -3.788 0.626 0.00 0.00 +0.004 A ATOM 42 C UNK A 3 -7.625 -4.979 0.910 0.00 0.00 +0.000 A ATOM 43 C UNK A 3 -6.322 -5.170 0.442 0.00 0.00 +0.000 A ATOM 44 C UNK A 3 -5.710 -4.170 -0.318 0.00 0.00 +0.000 A ATOM 45 C UNK A 3 -6.396 -2.991 -0.608 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 18 39 ENDBRANCH 16 18 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 3 8 BRANCH 1 46 ATOM 46 C UNK A 3 2.326 2.254 -1.395 0.00 0.00 +0.221 C BRANCH 46 48 ATOM 47 C UNK A 3 4.442 0.947 -0.583 0.00 0.00 +0.258 C ATOM 48 N UNK A 3 3.652 1.389 -1.658 0.00 0.00 -0.200 NA ATOM 49 O UNK A 3 4.168 1.161 0.608 0.00 0.00 -0.272 OA BRANCH 47 50 ATOM 50 C UNK A 3 5.835 -0.021 -1.008 0.00 0.00 +0.217 C BRANCH 50 52 ATOM 51 C UNK A 3 8.047 -0.303 0.579 0.00 0.00 +0.258 C ATOM 52 N UNK A 3 7.391 0.403 -0.439 0.00 0.00 -0.201 NA ATOM 53 O UNK A 3 7.515 -0.618 1.654 0.00 0.00 -0.272 OA BRANCH 51 54 ATOM 54 C UNK A 3 9.736 -0.700 0.322 0.00 0.00 +0.225 C BRANCH 54 56 ATOM 55 C ARG A 2 11.863 0.087 1.659 0.00 0.00 +0.256 C ATOM 56 N UNK A 3 10.951 0.273 0.637 0.00 0.00 -0.200 NA ATOM 57 O ARG A 2 11.604 0.105 2.873 0.00 0.00 -0.272 OA BRANCH 55 58 ATOM 58 CA ARG A 2 13.456 -0.005 1.176 0.00 0.00 +0.193 C BRANCH 58 60 ATOM 59 C SER A 1 15.718 0.706 2.178 0.00 0.00 +0.258 C ATOM 60 N ARG A 2 14.498 1.079 1.652 0.00 0.00 -0.203 NA ATOM 61 O SER A 1 15.885 0.221 3.304 0.00 0.00 -0.272 OA BRANCH 59 62 ATOM 62 CA SER A 1 17.006 1.102 1.280 0.00 0.00 +0.225 C BRANCH 62 65 ATOM 63 C UNK A 0 18.994 4.186 2.431 0.00 0.00 +0.096 C ATOM 64 C UNK A 0 18.196 2.807 2.512 0.00 0.00 +0.242 C ATOM 65 N SER A 1 17.474 2.512 1.448 0.00 0.00 -0.201 NA ATOM 66 O UNK A 0 18.448 2.350 3.621 0.00 0.00 -0.273 OA ENDBRANCH 62 65 BRANCH 62 67 ATOM 67 CB SER A 1 18.255 0.178 1.291 0.00 0.00 +0.207 C ATOM 68 OG SER A 1 19.485 -0.585 1.215 0.00 0.00 -0.218 OA ENDBRANCH 62 67 ENDBRANCH 59 62 ENDBRANCH 58 60 BRANCH 58 69 ATOM 69 CB ARG A 2 13.990 -1.360 1.464 0.00 0.00 +0.027 C BRANCH 69 70 ATOM 70 CG ARG A 2 14.839 -2.603 1.789 0.00 0.00 +0.028 C BRANCH 70 71 ATOM 71 CD ARG A 2 15.954 -3.586 2.181 0.00 0.00 +0.129 C BRANCH 71 72 ATOM 72 NE ARG A 2 17.044 -4.289 2.547 0.00 0.00 -0.234 NA ATOM 73 CZ ARG A 2 17.874 -3.663 3.320 0.00 0.00 +0.284 C ATOM 74 NH2 ARG A 2 17.685 -2.356 3.933 0.00 0.00 -0.104 NA ATOM 75 NH1 ARG A 2 19.082 -4.412 3.713 0.00 0.00 -0.104 NA ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 58 69 ENDBRANCH 55 58 ENDBRANCH 54 56 BRANCH 54 76 ATOM 76 C UNK A 3 10.094 -2.190 0.639 0.00 0.00 +0.207 C ATOM 77 O UNK A 3 10.462 -3.584 0.836 0.00 0.00 -0.218 OA ENDBRANCH 54 76 ENDBRANCH 51 54 ENDBRANCH 50 52 BRANCH 50 78 ATOM 78 C UNK A 3 5.644 -1.649 -1.071 0.00 0.00 +0.196 C ATOM 79 O UNK A 3 5.888 -2.163 -2.302 0.00 0.00 -0.228 OA ATOM 80 C UNK A 3 4.179 -2.225 -0.750 0.00 0.00 +0.030 C ENDBRANCH 50 78 ENDBRANCH 47 50 ENDBRANCH 46 48 BRANCH 46 81 ATOM 81 C UNK A 3 2.398 3.622 -2.178 0.00 0.00 +0.178 C BRANCH 81 82 ATOM 82 O UNK A 3 2.481 4.688 -3.034 0.00 0.00 -0.268 OA BRANCH 82 83 ATOM 83 P UNK A 3 2.216 6.323 -2.853 0.00 0.00 +0.533 P ATOM 84 O UNK A 3 3.368 6.951 -2.058 0.00 0.00 -0.222 OA ATOM 85 O UNK A 3 0.856 6.561 -2.195 0.00 0.00 -0.115 OA ATOM 86 O UNK A 3 2.222 6.889 -4.299 0.00 0.00 -0.115 OA ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 46 81 ENDBRANCH 1 46 TORSDOF 38