REMARK Name = BDB010127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.440 -1.442 0.237 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.203 -1.294 0.856 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.591 -2.399 1.106 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.780 -2.045 1.671 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.743 -0.741 1.804 0.00 0.00 +0.199 A ATOM 6 N LIG 1 0.239 -3.660 0.819 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -0.980 -3.730 0.275 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.525 -0.244 1.373 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.826 -2.705 -0.028 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.242 -0.357 -0.104 0.00 0.00 -0.324 N ATOM 11 H LIG 1 -1.668 0.388 -0.490 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 -3.778 0.679 -1.672 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -3.454 -0.603 -0.898 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 -4.605 -1.045 0.016 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -5.175 -0.075 1.091 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -6.534 -0.779 0.894 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -6.060 -1.145 -0.528 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 N LIG 1 2.715 0.065 2.293 0.00 0.00 -0.306 N ATOM 19 H LIG 1 2.617 1.065 2.150 0.00 0.00 +0.150 HD BRANCH 18 20 ATOM 20 CA LIG 1 4.147 -0.292 2.195 0.00 0.00 +0.129 C BRANCH 20 21 ATOM 21 C LIG 1 4.646 -0.028 0.781 0.00 0.00 -0.025 A ATOM 22 C LIG 1 4.538 -0.979 -0.243 0.00 0.00 +0.005 A ATOM 23 C LIG 1 4.958 -0.684 -1.543 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.487 0.569 -1.842 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.594 1.530 -0.842 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.175 1.237 0.458 0.00 0.00 +0.005 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 C LIG 1 4.570 -1.616 2.886 0.00 0.00 +0.182 C BRANCH 27 28 ATOM 28 O LIG 1 4.210 -2.822 2.226 0.00 0.00 -0.393 OA ATOM 29 H LIG 1 3.241 -2.765 2.067 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 20 ENDBRANCH 5 18 BRANCH 7 30 ATOM 30 C LIG 1 -1.522 -5.092 -0.068 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -0.956 -6.160 0.084 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -2.779 -4.984 -0.591 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -3.036 -4.032 -0.614 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 0.053 1.124 1.533 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 0.192 1.967 0.284 0.00 0.00 -0.028 A ATOM 36 C LIG 1 1.252 1.819 -0.622 0.00 0.00 +0.006 A ATOM 37 C LIG 1 1.349 2.639 -1.750 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.391 3.629 -1.999 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -0.656 3.797 -1.084 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.752 2.979 0.045 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 0.511 4.530 -3.205 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -0.697 4.959 -3.669 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.232 5.653 -2.942 0.00 0.00 -0.166 F ATOM 44 F LIG 1 1.122 3.929 -4.263 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 13