REMARK Name = BDB001341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.014 -1.313 0.124 0.00 0.00 +0.186 C ENDROOT BRANCH 1 4 ATOM 2 O LIG 1 -2.879 -2.351 1.971 0.00 0.00 -0.270 OA ATOM 3 C LIG 1 -3.164 -2.369 0.778 0.00 0.00 +0.248 C ATOM 4 N LIG 1 -2.259 -2.029 -0.205 0.00 0.00 -0.298 N ATOM 5 H LIG 1 -2.609 -1.890 -1.148 0.00 0.00 +0.150 HD BRANCH 3 6 ATOM 6 C LIG 1 -4.538 -2.769 0.359 0.00 0.00 +0.079 A ATOM 7 C LIG 1 -5.162 -2.344 -0.823 0.00 0.00 +0.141 A ATOM 8 C LIG 1 -6.472 -2.742 -1.118 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -7.181 -3.541 -0.220 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -6.579 -3.955 0.967 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -5.267 -3.572 1.253 0.00 0.00 +0.017 A BRANCH 7 12 ATOM 12 O LIG 1 -4.495 -1.572 -1.744 0.00 0.00 -0.455 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.887 -0.256 -1.871 0.00 0.00 +0.128 A ATOM 14 C LIG 1 -4.728 0.308 -3.139 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -5.020 1.656 -3.349 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.465 2.443 -2.289 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.621 1.885 -1.020 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -5.330 0.535 -0.809 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 C LIG 1 -1.148 0.124 -0.376 0.00 0.00 +0.326 C ATOM 20 O LIG 1 -0.686 1.133 0.147 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 OXT LIG 1 -1.786 0.203 -1.575 0.00 0.00 -0.479 OA ATOM 22 HXT LIG 1 -1.814 1.161 -1.768 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 23 ATOM 23 C LIG 1 0.178 -1.990 -0.555 0.00 0.00 +0.071 C BRANCH 23 24 ATOM 24 C LIG 1 1.506 -1.419 -0.156 0.00 0.00 -0.019 A ATOM 25 C LIG 1 2.211 -1.627 1.070 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.411 -0.896 1.020 0.00 0.00 +0.061 A ATOM 27 C LIG 1 4.315 -0.914 2.110 0.00 0.00 +0.042 A ATOM 28 C LIG 1 3.995 -1.681 3.231 0.00 0.00 +0.020 A ATOM 29 C LIG 1 2.814 -2.410 3.296 0.00 0.00 +0.016 A ATOM 30 BR LIG 1 5.202 -1.720 4.694 0.00 0.00 -0.050 Br ATOM 31 N LIG 1 3.447 -0.238 -0.217 0.00 0.00 -0.253 N ATOM 32 C LIG 1 4.421 0.629 -0.761 0.00 0.00 +0.420 C ATOM 33 O LIG 1 4.259 1.136 -1.864 0.00 0.00 -0.223 OA ATOM 34 C LIG 1 1.915 -2.384 2.228 0.00 0.00 +0.011 A ATOM 35 C LIG 1 2.290 -0.582 -0.913 0.00 0.00 +0.102 A BRANCH 32 36 ATOM 36 O LIG 1 5.471 0.792 0.071 0.00 0.00 -0.443 OA BRANCH 36 37 ATOM 37 C LIG 1 6.458 1.731 -0.371 0.00 0.00 +0.269 C BRANCH 37 38 ATOM 38 C LIG 1 6.233 3.050 0.313 0.00 0.00 -0.010 A ATOM 39 C LIG 1 6.935 3.390 1.476 0.00 0.00 +0.007 A ATOM 40 C LIG 1 6.693 4.605 2.119 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.745 5.487 1.609 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.041 5.157 0.458 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.290 3.945 -0.189 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11