REMARK Name = BDB049953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 0.993 0.177 1.335 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.034 0.005 -0.051 0.00 0.00 +0.231 C ATOM 3 N LIG 1 2.315 0.653 0.925 0.00 0.00 -0.301 N ATOM 4 H LIG 1 2.501 1.643 1.093 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.672 -1.059 -0.553 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA LIG 1 4.340 0.719 -0.462 0.00 0.00 +0.141 C BRANCH 6 7 ATOM 7 N LIG 1 5.424 -0.284 -0.635 0.00 0.00 -0.306 NA ATOM 8 H LIG 1 5.028 -1.058 -1.176 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C ACE A 0 5.896 -0.794 0.652 0.00 0.00 +0.081 C BRANCH 9 10 ATOM 10 C LIG 1 7.020 -1.821 0.472 0.00 0.00 +0.015 C BRANCH 10 12 ATOM 11 C LIG 1 5.482 -3.857 0.297 0.00 0.00 +0.004 C ATOM 12 C LIG 1 6.650 -3.088 -0.306 0.00 0.00 -0.002 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 CB LIG 1 4.170 1.472 -1.795 0.00 0.00 +0.039 C BRANCH 13 14 ATOM 14 CG LIG 1 2.936 2.371 -1.930 0.00 0.00 +0.122 C BRANCH 14 15 ATOM 15 CD LIG 1 2.799 3.430 -0.859 0.00 0.00 +0.305 C ATOM 16 OE1 LIG 1 3.426 3.451 0.191 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 OE2 LIG 1 1.869 4.365 -1.164 0.00 0.00 -0.481 OA ATOM 18 HE2 LIG 1 1.324 4.126 -1.942 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.064 0.669 0.316 0.00 0.00 +0.236 C ATOM 20 N LIG 1 -1.202 -0.105 0.265 0.00 0.00 -0.303 N ATOM 21 H LIG 1 -1.284 -0.945 0.830 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 0.078 1.663 -0.397 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 CA LIG 1 -2.331 0.201 -0.602 0.00 0.00 +0.156 C ATOM 24 CB LIG 1 -2.084 -0.301 -2.019 0.00 0.00 +0.038 C BRANCH 23 25 ATOM 25 C LIG 1 -3.572 -0.472 0.015 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -4.782 -0.087 -0.528 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -4.751 0.265 -1.480 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -3.489 -1.295 0.928 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 CA LIG 1 -6.002 -0.811 -0.167 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 CB LIG 1 -7.267 0.072 -0.224 0.00 0.00 +0.014 C ATOM 31 CG2 LIG 1 -7.510 0.718 -1.593 0.00 0.00 +0.009 C ATOM 32 CG1 LIG 1 -7.220 1.158 0.859 0.00 0.00 +0.009 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 -6.136 -2.028 -1.097 0.00 0.00 +0.326 C ATOM 34 O LIG 1 -5.725 -2.051 -2.252 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 OXT LIG 1 -6.782 -3.078 -0.539 0.00 0.00 -0.479 OA ATOM 36 HXT LIG 1 -6.998 -2.968 0.407 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 26 29 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 37 ATOM 37 CB LIG 1 0.702 0.640 2.780 0.00 0.00 +0.141 C ATOM 38 CG2 LIG 1 -0.621 0.151 3.350 0.00 0.00 +0.040 C BRANCH 37 39 ATOM 39 OG1 LIG 1 0.750 2.066 2.865 0.00 0.00 -0.390 OA ATOM 40 HG1 LIG 1 0.708 2.312 3.805 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 19