REMARK Name = LIG000515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.352 -0.175 -0.653 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -1.236 0.802 -0.395 0.00 0.00 -0.195 NA ATOM 3 C LIG 1 -0.644 1.989 -0.206 0.00 0.00 +0.167 A ATOM 4 C LIG 1 0.710 2.262 -0.250 0.00 0.00 +0.148 A ATOM 5 N LIG 1 0.952 3.601 -0.019 0.00 0.00 -0.231 NA ATOM 6 C LIG 1 -0.240 4.126 0.175 0.00 0.00 +0.201 A ATOM 7 C LIG 1 1.562 1.179 -0.523 0.00 0.00 +0.152 A ATOM 8 N LIG 1 -1.238 3.190 0.071 0.00 0.00 -0.312 N ATOM 9 N LIG 1 0.985 -0.032 -0.735 0.00 0.00 -0.197 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.667 3.420 0.228 0.00 0.00 +0.084 C ATOM 11 C LIG 1 -3.009 3.892 1.641 0.00 0.00 +0.030 C ATOM 12 C LIG 1 -3.200 4.390 -0.827 0.00 0.00 +0.030 C ENDBRANCH 8 10 BRANCH 1 13 ATOM 13 N LIG 1 -0.791 -1.476 -0.860 0.00 0.00 -0.308 N ATOM 14 H LIG 1 0.044 -2.049 -0.774 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 CA LIG 1 -1.933 -1.918 -0.052 0.00 0.00 +0.098 C BRANCH 15 17 ATOM 16 C LIG 1 -2.579 -2.599 2.348 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -1.462 -2.222 1.387 0.00 0.00 +0.021 C ENDBRANCH 15 17 BRANCH 15 18 ATOM 18 C LIG 1 -2.550 -3.152 -0.749 0.00 0.00 +0.178 C BRANCH 18 19 ATOM 19 O LIG 1 -3.860 -3.434 -0.264 0.00 0.00 -0.393 OA ATOM 20 H LIG 1 -4.203 -4.173 -0.796 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 21 ATOM 21 N LIG 1 2.953 1.341 -0.564 0.00 0.00 -0.323 N ATOM 22 H LIG 1 3.168 2.330 -0.664 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.665 0.465 -1.480 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 C LIG 1 4.014 -0.862 -0.842 0.00 0.00 -0.030 A ATOM 25 C LIG 1 3.654 -2.066 -1.467 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.987 -3.294 -0.890 0.00 0.00 +0.015 A ATOM 27 C LIG 1 4.686 -3.324 0.315 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 5.133 -4.986 1.098 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 5.054 -2.140 0.949 0.00 0.00 +0.015 A ATOM 30 C LIG 1 4.721 -0.913 0.370 0.00 0.00 +0.006 A ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 7 21 TORSDOF 9