REMARK Name = BDB055121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.059 -2.381 -1.119 0.00 0.00 -0.047 A ATOM 2 C LIG 1 1.199 -2.110 -2.487 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.325 -1.440 -2.967 0.00 0.00 +0.004 A ATOM 4 C LIG 1 3.339 -1.032 -2.092 0.00 0.00 -0.047 A ATOM 5 C LIG 1 3.222 -1.343 -0.731 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.090 -2.008 -0.249 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.518 -0.243 -2.610 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 4.154 1.211 -2.953 0.00 0.00 +0.006 C BRANCH 8 9 ATOM 9 C LIG 1 3.859 2.099 -1.733 0.00 0.00 +0.024 C BRANCH 9 10 ATOM 10 C LIG 1 5.056 2.917 -1.245 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 N LIG 1 6.172 2.128 -0.783 0.00 0.00 -0.251 N ATOM 12 N LIG 1 7.225 1.921 -1.588 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 8.101 1.193 -0.915 0.00 0.00 -0.132 NA ATOM 14 C LIG 1 7.596 0.955 0.345 0.00 0.00 +0.107 A ATOM 15 C LIG 1 6.349 1.543 0.434 0.00 0.00 +0.135 A BRANCH 14 16 ATOM 16 C LIG 1 8.375 0.168 1.358 0.00 0.00 +0.155 C BRANCH 16 17 ATOM 17 C LIG 1 9.153 1.192 2.167 0.00 0.00 -0.021 A ATOM 18 C LIG 1 8.955 1.278 3.556 0.00 0.00 +0.006 A ATOM 19 C LIG 1 9.647 2.219 4.320 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.553 3.088 3.712 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.775 3.009 2.339 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.085 2.066 1.577 0.00 0.00 +0.006 A ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 N LIG 1 9.225 -0.763 0.657 0.00 0.00 -0.301 N ATOM 24 H LIG 1 9.677 -0.419 -0.178 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 9.717 -1.911 1.238 0.00 0.00 +0.234 C ATOM 26 O LIG 1 9.349 -2.312 2.338 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 10.556 -2.769 0.266 0.00 0.00 +0.162 C ATOM 28 N LIG 1 11.594 -2.216 -0.618 0.00 0.00 -0.285 N ATOM 29 C LIG 1 12.385 -3.328 -1.179 0.00 0.00 +0.077 C ATOM 30 C LIG 1 13.908 -3.269 -0.965 0.00 0.00 +0.023 C ATOM 31 C LIG 1 14.642 -2.260 -1.846 0.00 0.00 +0.009 C ATOM 32 C LIG 1 14.472 -0.769 -1.507 0.00 0.00 +0.032 C ATOM 33 C LIG 1 12.999 -0.352 -1.444 0.00 0.00 +0.163 C ATOM 34 C LIG 1 11.834 -4.584 -0.454 0.00 0.00 +0.025 C ATOM 35 C LIG 1 12.211 -1.019 -0.310 0.00 0.00 +0.237 C ATOM 36 O LIG 1 12.083 -0.451 0.777 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 11.191 -4.030 0.818 0.00 0.00 +0.034 C BRANCH 33 38 ATOM 38 N LIG 1 12.827 1.088 -1.230 0.00 0.00 -0.302 N ATOM 39 H LIG 1 12.585 1.372 -0.282 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 13.044 2.035 -2.200 0.00 0.00 +0.231 C ATOM 41 O LIG 1 13.415 1.752 -3.337 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 12.784 3.487 -1.732 0.00 0.00 +0.140 C BRANCH 42 43 ATOM 43 N LIG 1 13.700 4.433 -2.404 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 13.705 4.192 -3.401 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 15.065 4.318 -1.901 0.00 0.00 +0.101 C ENDBRANCH 42 43 BRANCH 42 46 ATOM 46 C LIG 1 11.311 3.871 -1.958 0.00 0.00 +0.025 C ATOM 47 C LIG 1 10.879 3.979 -3.417 0.00 0.00 +0.006 C ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 33 38 BRANCH 32 48 ATOM 48 C LIG 1 15.345 -0.305 -0.316 0.00 0.00 +0.087 C BRANCH 48 49 ATOM 49 N LIG 1 15.060 -0.940 0.967 0.00 0.00 -0.312 NA ATOM 50 H LIG 1 14.133 -0.662 1.307 0.00 0.00 +0.122 HD BRANCH 49 51 ATOM 51 C LIG 1 16.043 -0.532 1.978 0.00 0.00 +0.116 C BRANCH 51 52 ATOM 52 C LIG 1 15.835 -1.204 3.317 0.00 0.00 -0.034 A ATOM 53 C LIG 1 15.447 -2.549 3.416 0.00 0.00 +0.005 A ATOM 54 C LIG 1 15.324 -3.168 4.662 0.00 0.00 +0.000 A ATOM 55 C LIG 1 15.606 -2.455 5.826 0.00 0.00 +0.000 A ATOM 56 C LIG 1 16.002 -1.123 5.745 0.00 0.00 +0.000 A ATOM 57 C LIG 1 16.122 -0.503 4.499 0.00 0.00 +0.005 A ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 25 27 ENDBRANCH 16 23 ENDBRANCH 14 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 58 ATOM 58 C LIG 1 -0.195 -3.043 -0.598 0.00 0.00 +0.035 C BRANCH 58 59 ATOM 59 C LIG 1 -1.444 -2.163 -0.761 0.00 0.00 +0.006 C BRANCH 59 60 ATOM 60 C LIG 1 -1.470 -0.974 0.209 0.00 0.00 +0.024 C BRANCH 60 61 ATOM 61 C LIG 1 -2.460 0.117 -0.203 0.00 0.00 +0.145 C BRANCH 61 65 ATOM 62 C LIG 1 -5.948 -0.605 0.163 0.00 0.00 +0.107 A ATOM 63 N LIG 1 -5.670 -0.991 -1.131 0.00 0.00 -0.132 NA ATOM 64 N LIG 1 -4.381 -0.791 -1.358 0.00 0.00 -0.065 NA ATOM 65 N LIG 1 -3.842 -0.304 -0.229 0.00 0.00 -0.251 N ATOM 66 C LIG 1 -4.777 -0.171 0.752 0.00 0.00 +0.135 A BRANCH 62 67 ATOM 67 C LIG 1 -7.345 -0.638 0.701 0.00 0.00 +0.155 C BRANCH 67 68 ATOM 68 C LIG 1 -7.485 -1.890 1.548 0.00 0.00 -0.021 A ATOM 69 C LIG 1 -8.070 -1.785 2.821 0.00 0.00 +0.006 A ATOM 70 C LIG 1 -8.271 -2.914 3.616 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -7.897 -4.172 3.147 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -7.330 -4.299 1.882 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -7.133 -3.171 1.082 0.00 0.00 +0.006 A ENDBRANCH 67 68 BRANCH 67 75 ATOM 74 C LIG 1 -9.553 -0.121 -0.269 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -8.284 -0.636 -0.398 0.00 0.00 -0.301 N ATOM 76 H LIG 1 -8.038 -1.202 -1.201 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -9.934 0.446 0.752 0.00 0.00 -0.274 OA BRANCH 74 85 ATOM 78 C LIG 1 -14.232 -0.252 -0.890 0.00 0.00 +0.163 C ATOM 79 C LIG 1 -14.608 1.223 -0.561 0.00 0.00 +0.032 C ATOM 80 C LIG 1 -13.532 1.929 0.279 0.00 0.00 +0.009 C ATOM 81 C LIG 1 -12.377 2.463 -0.575 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -11.966 1.564 -1.746 0.00 0.00 +0.077 C ATOM 83 C LIG 1 -10.607 1.990 -2.327 0.00 0.00 +0.025 C ATOM 84 C LIG 1 -9.911 0.670 -2.653 0.00 0.00 +0.034 C ATOM 85 C LIG 1 -10.409 -0.260 -1.550 0.00 0.00 +0.162 C ATOM 86 N LIG 1 -11.783 0.179 -1.349 0.00 0.00 -0.285 N ATOM 87 C LIG 1 -12.733 -0.677 -0.850 0.00 0.00 +0.237 C ATOM 88 O LIG 1 -12.412 -1.802 -0.458 0.00 0.00 -0.274 OA BRANCH 78 90 ATOM 89 C LIG 1 -15.895 -2.069 -0.546 0.00 0.00 +0.231 C ATOM 90 N LIG 1 -14.948 -1.208 -0.029 0.00 0.00 -0.302 N ATOM 91 H LIG 1 -14.433 -1.532 0.784 0.00 0.00 +0.150 HD ATOM 92 O LIG 1 -16.262 -2.030 -1.722 0.00 0.00 -0.274 OA BRANCH 89 93 ATOM 93 C LIG 1 -16.516 -3.042 0.486 0.00 0.00 +0.140 C BRANCH 93 94 ATOM 94 N LIG 1 -17.971 -3.170 0.217 0.00 0.00 -0.309 NA ATOM 95 H LIG 1 -18.076 -3.310 -0.795 0.00 0.00 +0.122 HD ATOM 96 C LIG 1 -18.699 -1.962 0.592 0.00 0.00 +0.101 C ENDBRANCH 93 94 BRANCH 93 98 ATOM 97 C LIG 1 -14.503 -4.506 1.023 0.00 0.00 +0.006 C ATOM 98 C LIG 1 -15.877 -4.434 0.367 0.00 0.00 +0.025 C ENDBRANCH 93 98 ENDBRANCH 89 93 ENDBRANCH 78 90 BRANCH 79 99 ATOM 99 C LIG 1 -16.006 1.349 0.084 0.00 0.00 +0.087 C BRANCH 99 100 ATOM 100 N LIG 1 -16.441 2.750 0.139 0.00 0.00 -0.312 NA ATOM 101 H LIG 1 -16.556 3.112 -0.807 0.00 0.00 +0.122 HD BRANCH 100 102 ATOM 102 C LIG 1 -17.720 2.878 0.840 0.00 0.00 +0.116 C BRANCH 102 103 ATOM 103 C LIG 1 -18.208 4.308 0.809 0.00 0.00 -0.034 A ATOM 104 C LIG 1 -17.526 5.305 1.524 0.00 0.00 +0.005 A ATOM 105 C LIG 1 -17.970 6.628 1.495 0.00 0.00 +0.000 A ATOM 106 C LIG 1 -19.099 6.968 0.753 0.00 0.00 +0.000 A ATOM 107 C LIG 1 -19.782 5.988 0.035 0.00 0.00 +0.000 A ATOM 108 C LIG 1 -19.339 4.664 0.060 0.00 0.00 +0.005 A ENDBRANCH 102 103 ENDBRANCH 100 102 ENDBRANCH 99 100 ENDBRANCH 79 99 ENDBRANCH 74 85 ENDBRANCH 67 75 ENDBRANCH 62 67 ENDBRANCH 61 65 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 34