REMARK Name = BDB003443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.829 0.423 1.627 0.00 0.00 -0.327 N ATOM 2 C LIG 1 -3.707 1.594 2.535 0.00 0.00 +0.124 C ATOM 3 C LIG 1 -2.455 1.468 3.418 0.00 0.00 +0.126 C ATOM 4 N LIG 1 -1.233 1.183 2.655 0.00 0.00 -0.298 N ATOM 5 C LIG 1 -0.024 1.589 3.211 0.00 0.00 +0.216 C ATOM 6 O LIG 1 0.021 2.292 4.220 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -1.367 0.091 1.679 0.00 0.00 +0.126 C ATOM 8 C LIG 1 -2.620 0.246 0.793 0.00 0.00 +0.124 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -7.663 0.336 -0.203 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -7.508 0.124 1.168 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -6.234 0.144 1.745 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -5.079 0.388 0.980 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -5.254 0.594 -0.396 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -6.528 0.577 -0.981 0.00 0.00 +0.012 A BRANCH 9 20 ATOM 15 C LIG 1 -13.051 -0.156 -2.714 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -12.170 -0.793 -1.916 0.00 0.00 +0.098 A ATOM 17 N LIG 1 -10.970 -0.175 -1.555 0.00 0.00 -0.287 N ATOM 18 C LIG 1 -10.594 1.080 -2.016 0.00 0.00 +0.140 A ATOM 19 N LIG 1 -9.385 1.407 -1.612 0.00 0.00 -0.226 NA ATOM 20 C LIG 1 -8.971 0.355 -0.825 0.00 0.00 +0.112 A ATOM 21 C LIG 1 -11.520 1.770 -2.846 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -9.940 -0.634 -0.744 0.00 0.00 +0.131 A ATOM 23 C LIG 1 -12.691 1.189 -3.177 0.00 0.00 +0.009 A BRANCH 15 26 ATOM 24 C LIG 1 -13.791 -1.482 -5.582 0.00 0.00 +0.065 C ATOM 25 C LIG 1 -14.587 -0.686 -4.597 0.00 0.00 +0.066 C ATOM 26 C LIG 1 -14.358 -0.800 -3.121 0.00 0.00 +0.111 C ATOM 27 C LIG 1 -15.666 -0.148 -2.682 0.00 0.00 +0.214 C ATOM 28 C LIG 1 -15.642 0.615 -1.368 0.00 0.00 +0.056 C ATOM 29 O LIG 1 -16.020 0.730 -3.762 0.00 0.00 -0.390 OA ATOM 30 N LIG 1 -15.495 0.168 -4.955 0.00 0.00 -0.093 NA ENDBRANCH 15 26 BRANCH 22 31 ATOM 31 N LIG 1 -9.976 -1.876 -0.166 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -9.050 -2.317 -0.152 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 -10.542 -2.054 1.191 0.00 0.00 +0.072 C ATOM 34 C LIG 1 -11.606 -1.022 1.597 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -12.181 -1.327 2.979 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -12.748 -2.741 3.049 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -11.710 -3.780 2.640 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -11.118 -3.477 1.266 0.00 0.00 +0.022 C ENDBRANCH 31 33 ENDBRANCH 22 31 ENDBRANCH 9 20 ENDBRANCH 1 12 BRANCH 5 39 ATOM 39 C LIG 1 1.250 1.121 2.515 0.00 0.00 +0.096 C BRANCH 39 40 ATOM 40 C LIG 1 2.516 1.784 3.067 0.00 0.00 +0.009 C BRANCH 40 41 ATOM 41 C LIG 1 2.691 3.252 2.644 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C LIG 1 3.015 3.462 1.157 0.00 0.00 +0.000 C BRANCH 42 43 ATOM 43 C LIG 1 4.419 3.008 0.742 0.00 0.00 +0.000 C BRANCH 43 44 ATOM 44 C LIG 1 5.509 3.987 1.187 0.00 0.00 +0.000 C BRANCH 44 45 ATOM 45 C LIG 1 6.926 3.472 0.902 0.00 0.00 +0.000 C BRANCH 45 46 ATOM 46 C LIG 1 7.330 2.307 1.821 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 7.541 0.980 1.081 0.00 0.00 +0.001 C BRANCH 47 48 ATOM 48 C LIG 1 8.809 0.907 0.216 0.00 0.00 +0.015 C BRANCH 48 49 ATOM 49 C LIG 1 10.098 0.962 1.049 0.00 0.00 +0.081 C BRANCH 49 50 ATOM 50 N LIG 1 11.329 0.814 0.265 0.00 0.00 -0.310 NA ATOM 51 H LIG 1 11.308 1.492 -0.497 0.00 0.00 +0.122 HD BRANCH 50 52 ATOM 52 C LIG 1 11.590 -0.530 -0.279 0.00 0.00 +0.081 C ATOM 53 C LIG 1 11.817 -1.617 0.839 0.00 0.00 +0.050 C ATOM 54 C LIG 1 13.205 -2.200 0.965 0.00 0.00 -0.011 C ATOM 55 C LIG 1 14.147 -1.893 0.071 0.00 0.00 +0.045 C ATOM 56 C LIG 1 13.910 -1.028 -1.040 0.00 0.00 +0.047 C ATOM 57 C LIG 1 15.160 -0.984 -1.837 0.00 0.00 +0.254 C ATOM 58 N LIG 1 16.082 -1.733 -1.131 0.00 0.00 -0.222 N ATOM 59 O LIG 1 15.303 -0.410 -2.902 0.00 0.00 -0.270 OA ATOM 60 C LIG 1 15.553 -2.355 -0.017 0.00 0.00 +0.254 C ATOM 61 O LIG 1 16.101 -3.122 0.755 0.00 0.00 -0.270 OA ATOM 62 C LIG 1 12.753 -0.390 -1.242 0.00 0.00 +0.005 C BRANCH 58 63 ATOM 63 C LIG 1 17.421 -2.040 -1.609 0.00 0.00 +0.171 C ATOM 64 C LIG 1 17.342 -3.085 -2.723 0.00 0.00 +0.240 C ATOM 65 O LIG 1 16.393 -3.852 -2.878 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 18.459 -3.180 -3.527 0.00 0.00 -0.255 N ATOM 67 H LIG 1 18.432 -3.897 -4.242 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 19.575 -2.379 -3.519 0.00 0.00 +0.219 C ATOM 69 O LIG 1 20.506 -2.591 -4.292 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 19.622 -1.280 -2.479 0.00 0.00 +0.098 C ATOM 71 C LIG 1 18.222 -0.827 -2.083 0.00 0.00 +0.041 C ENDBRANCH 58 63 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 19