REMARK Name = BDB043946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.180 1.935 0.523 0.00 0.00 -0.310 N ATOM 2 H LIG 1 0.711 1.351 -0.107 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.175 2.097 0.323 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.821 3.005 0.849 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.948 2.858 1.369 0.00 0.00 +0.087 C BRANCH 5 6 ATOM 6 C LIG 1 1.152 4.203 0.632 0.00 0.00 +0.026 C BRANCH 6 8 ATOM 7 C LIG 1 1.995 6.567 0.582 0.00 0.00 +0.007 C ATOM 8 C LIG 1 1.830 5.319 1.452 0.00 0.00 -0.015 C ATOM 9 C LIG 1 1.053 5.671 2.719 0.00 0.00 +0.007 C ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C ACE A 0 2.278 2.201 1.825 0.00 0.00 +0.103 C BRANCH 10 11 ATOM 11 N LIG 1 3.161 1.884 0.695 0.00 0.00 -0.304 NA ATOM 12 H LIG 1 2.814 1.062 0.191 0.00 0.00 +0.123 HD BRANCH 11 13 ATOM 13 CA LIG 1 4.549 1.568 1.133 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 C LIG 1 5.128 0.526 0.129 0.00 0.00 +0.231 C ATOM 15 N LIG 1 6.401 0.099 0.408 0.00 0.00 -0.302 N ATOM 16 H LIG 1 6.723 0.154 1.373 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 4.483 0.099 -0.829 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 CA LIG 1 7.144 -0.849 -0.439 0.00 0.00 +0.161 C BRANCH 18 19 ATOM 19 C LIG 1 8.232 -1.436 0.504 0.00 0.00 +0.234 C ATOM 20 N LIG 1 9.239 -2.179 -0.055 0.00 0.00 -0.301 N ATOM 21 H LIG 1 9.513 -1.948 -0.998 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 8.144 -1.300 1.731 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 CA LIG 1 10.302 -2.742 0.792 0.00 0.00 +0.186 C BRANCH 23 24 ATOM 24 C LIG 1 11.300 -1.640 1.139 0.00 0.00 +0.326 C ATOM 25 O LIG 1 11.501 -0.614 0.503 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 OXT LIG 1 12.020 -1.914 2.246 0.00 0.00 -0.479 OA ATOM 27 HXT LIG 1 12.580 -1.121 2.367 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 CB LIG 1 11.066 -3.865 0.078 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 CG LIG 1 10.210 -5.072 -0.240 0.00 0.00 -0.045 A ATOM 30 CD2 LIG 1 9.915 -5.410 -1.570 0.00 0.00 +0.007 A ATOM 31 CE2 LIG 1 9.137 -6.534 -1.858 0.00 0.00 +0.045 A ATOM 32 CZ LIG 1 8.656 -7.325 -0.823 0.00 0.00 +0.117 A ATOM 33 CE1 LIG 1 8.937 -7.011 0.503 0.00 0.00 +0.045 A ATOM 34 CD1 LIG 1 9.713 -5.884 0.791 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 OH LIG 1 7.909 -8.418 -1.153 0.00 0.00 -0.507 OA ATOM 36 HH LIG 1 7.722 -8.919 -0.342 0.00 0.00 +0.292 HD ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 37 ATOM 37 CB LIG 1 7.602 -0.143 -1.737 0.00 0.00 +0.012 C ATOM 38 CG2 LIG 1 8.783 0.808 -1.539 0.00 0.00 +0.009 C ATOM 39 CG1 LIG 1 7.849 -1.113 -2.896 0.00 0.00 +0.009 C ENDBRANCH 18 37 ENDBRANCH 15 18 ENDBRANCH 13 14 BRANCH 13 40 ATOM 40 CB LIG 1 5.359 2.885 1.123 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 CG LIG 1 6.671 2.913 1.937 0.00 0.00 -0.015 C ATOM 42 CD2 LIG 1 7.331 4.289 1.793 0.00 0.00 +0.007 C ATOM 43 CD1 LIG 1 6.446 2.604 3.418 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 13 40 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 44 ATOM 44 C LIG 1 -1.831 1.096 -0.643 0.00 0.00 +0.165 C BRANCH 44 45 ATOM 45 N LIG 1 -3.278 1.221 -0.478 0.00 0.00 -0.302 N ATOM 46 H LIG 1 -3.605 2.144 -0.206 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 -4.172 0.303 -0.974 0.00 0.00 +0.234 C ATOM 48 O LIG 1 -3.805 -0.741 -1.516 0.00 0.00 -0.274 OA BRANCH 47 49 ATOM 49 C LIG 1 -5.655 0.743 -0.880 0.00 0.00 +0.163 C BRANCH 49 50 ATOM 50 N LIG 1 -6.509 -0.215 -1.596 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -6.469 -0.142 -2.600 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -6.869 -1.439 -1.073 0.00 0.00 +0.234 C ATOM 53 O LIG 1 -6.618 -1.785 0.081 0.00 0.00 -0.274 OA BRANCH 52 54 ATOM 54 C LIG 1 -7.544 -2.408 -2.066 0.00 0.00 +0.162 C ATOM 55 N LIG 1 -8.528 -3.301 -1.452 0.00 0.00 -0.289 N ATOM 56 C LIG 1 -9.485 -2.695 -0.614 0.00 0.00 +0.233 C ATOM 57 O LIG 1 -9.764 -1.498 -0.660 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -9.127 -4.034 -2.555 0.00 0.00 +0.108 C ATOM 59 C LIG 1 -9.196 -3.019 -3.704 0.00 0.00 +0.021 C ATOM 60 C LIG 1 -8.253 -1.874 -3.302 0.00 0.00 +0.033 C BRANCH 56 61 ATOM 61 C LIG 1 -10.054 -3.659 0.452 0.00 0.00 +0.144 C BRANCH 61 62 ATOM 62 N LIG 1 -9.083 -3.707 1.586 0.00 0.00 -0.320 NA ATOM 63 H LIG 1 -8.174 -3.966 1.185 0.00 0.00 +0.119 HD ATOM 64 H LIG 1 -8.921 -2.737 1.881 0.00 0.00 +0.119 HD ENDBRANCH 61 62 BRANCH 61 65 ATOM 65 C LIG 1 -11.441 -3.170 0.907 0.00 0.00 +0.082 C BRANCH 65 66 ATOM 66 C LIG 1 -12.151 -4.164 1.768 0.00 0.00 +0.037 A ATOM 67 N LIG 1 -11.570 -4.723 2.881 0.00 0.00 -0.348 N ATOM 68 H LIG 1 -10.621 -4.549 3.192 0.00 0.00 +0.166 HD ATOM 69 C LIG 1 -12.476 -5.582 3.429 0.00 0.00 +0.196 A ATOM 70 N LIG 1 -13.595 -5.606 2.744 0.00 0.00 -0.244 NA ATOM 71 C LIG 1 -13.407 -4.723 1.713 0.00 0.00 +0.133 A ENDBRANCH 65 66 ENDBRANCH 61 65 ENDBRANCH 56 61 ENDBRANCH 52 54 ENDBRANCH 49 50 BRANCH 49 72 ATOM 72 C LIG 1 -6.096 1.111 0.551 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 -7.140 2.204 0.564 0.00 0.00 -0.045 A ATOM 74 C LIG 1 -8.487 1.902 0.319 0.00 0.00 +0.004 A ATOM 75 C LIG 1 -9.450 2.909 0.329 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -9.077 4.229 0.580 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -7.739 4.541 0.821 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -6.773 3.534 0.811 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 49 72 ENDBRANCH 47 49 ENDBRANCH 44 45 BRANCH 44 79 ATOM 79 C LIG 1 -1.366 1.343 -2.092 0.00 0.00 +0.086 C BRANCH 79 80 ATOM 80 C LIG 1 -1.977 2.550 -2.728 0.00 0.00 +0.038 A ATOM 81 N LIG 1 -1.662 3.844 -2.389 0.00 0.00 -0.348 N ATOM 82 H LIG 1 -1.001 4.149 -1.686 0.00 0.00 +0.166 HD ATOM 83 C LIG 1 -2.435 4.670 -3.154 0.00 0.00 +0.196 A ATOM 84 N LIG 1 -3.213 3.988 -3.962 0.00 0.00 -0.244 NA ATOM 85 C LIG 1 -2.930 2.673 -3.716 0.00 0.00 +0.133 A ENDBRANCH 79 80 ENDBRANCH 44 79 ENDBRANCH 3 44 TORSDOF 31