REMARK Name = BDB005657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.754 -0.823 0.452 0.00 0.00 +0.161 A ATOM 2 N LIG 1 0.568 -0.374 -0.115 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.492 -0.875 0.631 0.00 0.00 +0.110 A ATOM 4 C LIG 1 0.124 -1.688 1.574 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.633 -2.422 2.479 0.00 0.00 +0.065 A ATOM 6 CA LIG 1 -2.001 -2.281 2.348 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -2.610 -1.488 1.429 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 -1.889 -0.744 0.562 0.00 0.00 +0.146 A ATOM 9 N LIG 1 1.485 -1.640 1.459 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.501 -0.915 0.043 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.203 -1.268 0.432 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.123 -0.485 0.026 0.00 0.00 +0.106 A ATOM 13 N LIG 1 3.275 0.627 -0.728 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.532 0.958 -1.093 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.658 0.231 -0.741 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.420 -2.358 -0.722 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.681 -1.762 0.479 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.641 -0.970 1.371 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.870 -3.045 3.292 0.00 0.00 +0.355 C ATOM 20 O LIG 1 -2.479 -3.842 4.129 0.00 0.00 -0.243 OA BRANCH 19 21 ATOM 21 OXT LIG 1 -4.183 -2.774 3.161 0.00 0.00 -0.476 OA ATOM 22 HXT LIG 1 -4.619 -3.338 3.830 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.505 0.116 -0.331 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -2.030 1.015 -0.319 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.963 0.283 -0.385 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.532 0.872 0.902 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.692 -0.963 -0.903 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.283 -2.059 0.032 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.425 -2.214 -0.992 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -6.152 -0.755 -1.407 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.433 0.327 -1.390 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.142 1.809 -1.264 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.662 2.604 -0.233 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.375 3.970 -0.168 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.424 4.581 -1.144 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.938 3.793 -2.182 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.649 2.427 -2.247 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.751 6.051 -1.063 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.910 6.285 -0.388 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.207 6.782 -0.427 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.908 6.631 -2.286 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10