REMARK Name = BDB026590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.289 1.119 0.425 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -2.552 1.744 0.114 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -3.490 -0.066 -0.253 0.00 0.00 +0.239 C ATOM 4 O LIG 1 -4.468 -0.788 -0.063 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.364 -0.426 -1.233 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 O LIG 1 -1.369 -1.319 -0.755 0.00 0.00 -0.368 OA BRANCH 6 7 ATOM 7 C LIG 1 -0.629 -0.803 0.352 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 C LIG 1 0.575 -1.709 0.636 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 O LIG 1 1.566 -1.692 -0.398 0.00 0.00 -0.374 OA BRANCH 9 10 ATOM 10 C LIG 1 2.340 -0.495 -0.434 0.00 0.00 +0.201 C BRANCH 10 11 ATOM 11 C LIG 1 3.466 -0.656 -1.455 0.00 0.00 +0.257 C BRANCH 11 12 ATOM 12 O LIG 1 4.268 0.522 -1.545 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.223 0.736 -0.597 0.00 0.00 +0.139 A ATOM 14 C LIG 1 5.838 1.980 -0.626 0.00 0.00 +0.156 A ATOM 15 N LIG 1 6.784 2.394 0.252 0.00 0.00 -0.253 NA ATOM 16 C LIG 1 7.176 1.518 1.208 0.00 0.00 +0.079 A ATOM 17 C LIG 1 6.619 0.244 1.307 0.00 0.00 +0.030 A ATOM 18 C LIG 1 5.635 -0.148 0.393 0.00 0.00 +0.049 A BRANCH 16 19 ATOM 19 C LIG 1 8.186 1.993 2.233 0.00 0.00 +0.284 C BRANCH 19 20 ATOM 20 O LIG 1 9.276 2.717 1.657 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 10.304 2.027 1.075 0.00 0.00 +0.123 A ATOM 22 C LIG 1 10.521 0.645 1.162 0.00 0.00 +0.077 A ATOM 23 C LIG 1 11.655 0.112 0.527 0.00 0.00 +0.113 A ATOM 24 C LIG 1 12.504 0.958 -0.165 0.00 0.00 +0.156 A ATOM 25 O LIG 1 13.517 0.207 -0.680 0.00 0.00 -0.434 OA ATOM 26 C LIG 1 13.230 -1.070 -0.263 0.00 0.00 +0.249 A ATOM 27 C LIG 1 12.327 2.328 -0.287 0.00 0.00 +0.052 A ATOM 28 N LIG 1 12.124 -1.178 0.461 0.00 0.00 -0.207 NA ATOM 29 C LIG 1 11.198 2.844 0.360 0.00 0.00 +0.049 A BRANCH 26 30 ATOM 30 C LIG 1 14.124 -2.159 -0.616 0.00 0.00 +0.146 A ATOM 31 N LIG 1 15.158 -1.925 -1.370 0.00 0.00 -0.164 NA ATOM 32 N LIG 1 15.993 -2.980 -1.682 0.00 0.00 -0.232 N ATOM 33 C LIG 1 17.122 -2.651 -2.533 0.00 0.00 +0.176 C ATOM 34 C LIG 1 15.805 -4.283 -1.240 0.00 0.00 +0.267 A ATOM 35 O LIG 1 16.532 -5.237 -1.502 0.00 0.00 -0.266 OA ATOM 36 C LIG 1 14.619 -4.506 -0.387 0.00 0.00 +0.074 A ATOM 37 C LIG 1 13.799 -3.501 -0.077 0.00 0.00 +0.040 A ENDBRANCH 26 30 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 38 ATOM 38 C LIG 1 -4.348 1.735 1.224 0.00 0.00 +0.164 C BRANCH 38 41 ATOM 39 C LIG 1 -6.835 2.783 -0.154 0.00 0.00 +0.164 C ATOM 40 N LIG 1 -5.648 3.595 0.133 0.00 0.00 -0.286 N ATOM 41 C LIG 1 -4.463 3.189 0.697 0.00 0.00 +0.237 C ATOM 42 O LIG 1 -3.487 3.946 0.737 0.00 0.00 -0.274 OA ATOM 43 C LIG 1 -5.870 4.980 -0.239 0.00 0.00 +0.140 C ATOM 44 C LIG 1 -7.388 5.130 -0.154 0.00 0.00 +0.134 C ATOM 45 C LIG 1 -7.896 3.781 -0.648 0.00 0.00 +0.065 C BRANCH 39 48 ATOM 46 N LIG 1 -7.512 0.759 -1.351 0.00 0.00 -0.310 N ATOM 47 H LIG 1 -8.080 0.575 -0.535 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -6.566 1.758 -1.277 0.00 0.00 +0.234 C ATOM 49 O LIG 1 -5.623 1.849 -2.059 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 -7.322 -0.345 -2.264 0.00 0.00 +0.139 C BRANCH 50 54 ATOM 51 C LIG 1 -10.718 -3.009 -1.969 0.00 0.00 -0.010 A ATOM 52 C LIG 1 -10.802 -1.827 -2.717 0.00 0.00 +0.009 A ATOM 53 C LIG 1 -9.700 -0.974 -2.825 0.00 0.00 +0.006 A ATOM 54 C LIG 1 -8.492 -1.289 -2.190 0.00 0.00 -0.030 A ATOM 55 C LIG 1 -8.407 -2.468 -1.439 0.00 0.00 +0.006 A ATOM 56 C LIG 1 -9.509 -3.321 -1.334 0.00 0.00 +0.009 A BRANCH 51 59 ATOM 57 C LIG 1 -12.204 -3.994 0.728 0.00 0.00 +0.067 C ATOM 58 C LIG 1 -12.527 -4.341 -0.682 0.00 0.00 +0.053 A ATOM 59 C LIG 1 -11.875 -3.893 -1.825 0.00 0.00 +0.042 A ATOM 60 S LIG 1 -12.632 -4.564 -3.216 0.00 0.00 -0.075 S ATOM 61 C LIG 1 -13.744 -5.380 -2.204 0.00 0.00 +0.156 A ATOM 62 N LIG 1 -13.598 -5.195 -0.912 0.00 0.00 -0.252 NA ENDBRANCH 51 59 ENDBRANCH 50 54 ENDBRANCH 46 50 ENDBRANCH 39 48 BRANCH 44 63 ATOM 63 O LIG 1 -7.820 5.296 1.198 0.00 0.00 -0.390 OA ATOM 64 H LIG 1 -7.311 6.031 1.585 0.00 0.00 +0.210 HD ENDBRANCH 44 63 ENDBRANCH 38 41 BRANCH 38 65 ATOM 65 C LIG 1 -4.084 1.648 2.760 0.00 0.00 -0.011 C ATOM 66 C LIG 1 -5.192 2.404 3.523 0.00 0.00 +0.013 C ATOM 67 C LIG 1 -4.132 0.170 3.205 0.00 0.00 +0.013 C ATOM 68 C LIG 1 -2.717 2.224 3.176 0.00 0.00 +0.013 C ENDBRANCH 38 65 ENDBRANCH 1 38 TORSDOF 21