REMARK Name = BDB049503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.657 1.674 1.190 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -2.828 1.769 -0.020 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.778 1.889 -0.907 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.969 2.361 -1.783 0.00 0.00 +0.150 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -4.201 1.821 -0.680 0.00 0.00 +0.116 C BRANCH 5 6 ATOM 6 C LIG 1 -5.165 0.628 -0.326 0.00 0.00 +0.054 C BRANCH 6 7 ATOM 7 C LIG 1 -5.732 0.662 1.132 0.00 0.00 -0.032 A ATOM 8 C LIG 1 -5.606 1.778 1.980 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -6.157 1.785 3.267 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -6.863 0.683 3.736 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -7.021 -0.428 2.917 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.468 -0.436 1.633 0.00 0.00 +0.005 A ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 -4.294 -0.645 -0.639 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -3.645 -1.369 0.381 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.827 -2.460 0.088 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.616 -2.844 -1.234 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.215 -2.127 -2.265 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.032 -1.032 -1.972 0.00 0.00 +0.005 A ENDBRANCH 6 13 BRANCH 6 19 ATOM 19 C LIG 1 -6.435 0.722 -1.263 0.00 0.00 -0.032 A ATOM 20 C LIG 1 -6.982 1.964 -1.646 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -8.120 2.040 -2.457 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.752 0.879 -2.889 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.258 -0.359 -2.496 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.122 -0.437 -1.685 0.00 0.00 +0.005 A ENDBRANCH 6 19 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 3 25 ATOM 25 CA LIG 1 -0.398 1.978 -0.411 0.00 0.00 +0.186 C BRANCH 25 26 ATOM 26 C LIG 1 -0.121 3.451 -0.112 0.00 0.00 +0.326 C ATOM 27 O LIG 1 -0.486 4.400 -0.793 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 OXT LIG 1 0.609 3.648 1.002 0.00 0.00 -0.479 OA ATOM 29 HXT LIG 1 0.693 4.620 1.081 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 0.578 1.469 -1.478 0.00 0.00 +0.069 C BRANCH 30 31 ATOM 31 C LIG 1 1.989 1.291 -0.972 0.00 0.00 -0.045 A ATOM 32 C LIG 1 2.979 2.233 -1.269 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.279 2.064 -0.785 0.00 0.00 +0.046 A ATOM 34 C LIG 1 4.611 0.958 -0.001 0.00 0.00 +0.121 A ATOM 35 C LIG 1 3.625 0.018 0.302 0.00 0.00 +0.046 A ATOM 36 C LIG 1 2.322 0.184 -0.182 0.00 0.00 +0.007 A BRANCH 34 37 ATOM 37 O LIG 1 5.919 0.912 0.399 0.00 0.00 -0.492 OA BRANCH 37 38 ATOM 38 C LIG 1 6.314 -0.214 1.183 0.00 0.00 +0.230 C BRANCH 38 39 ATOM 39 C LIG 1 7.806 -0.100 1.486 0.00 0.00 +0.060 C BRANCH 39 40 ATOM 40 C LIG 1 8.697 -0.161 0.240 0.00 0.00 +0.106 C BRANCH 40 41 ATOM 41 N LIG 1 8.609 -1.425 -0.490 0.00 0.00 -0.329 N ATOM 42 H LIG 1 7.684 -1.585 -0.884 0.00 0.00 +0.147 HD BRANCH 41 43 ATOM 43 C LIG 1 8.928 -2.591 0.195 0.00 0.00 +0.119 A ATOM 44 N LIG 1 7.986 -3.552 0.163 0.00 0.00 -0.241 NA ATOM 45 C LIG 1 8.244 -4.707 0.819 0.00 0.00 +0.113 A ATOM 46 C LIG 1 9.412 -4.955 1.517 0.00 0.00 +0.020 A ATOM 47 C LIG 1 10.378 -3.958 1.536 0.00 0.00 +0.005 A ATOM 48 C LIG 1 10.136 -2.764 0.862 0.00 0.00 +0.043 A ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 3 25 TORSDOF 16