REMARK Name = BDB064938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 4 0.556 -4.596 -4.126 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 4 0.058 -2.431 -5.245 0.00 0.00 +0.231 C ATOM 3 N UNK A 4 0.646 -3.134 -4.217 0.00 0.00 -0.302 N ATOM 4 H UNK A 4 0.920 -2.625 -3.389 0.00 0.00 +0.150 HD ATOM 5 O UNK A 4 -0.478 -2.961 -6.213 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 4 0.090 -0.909 -5.043 0.00 0.00 +0.200 C BRANCH 6 8 ATOM 7 C UNK A 4 -1.375 0.164 -6.831 0.00 0.00 +0.234 C ATOM 8 N UNK A 4 -0.183 -0.209 -6.282 0.00 0.00 -0.305 N ATOM 9 H UNK A 4 0.579 -0.115 -6.942 0.00 0.00 +0.149 HD ATOM 10 O UNK A 4 -1.310 0.709 -7.936 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 4 -2.712 0.025 -6.035 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C UNK A 4 -3.187 -1.754 -4.277 0.00 0.00 +0.236 C ATOM 13 N UNK A 4 -2.891 -1.360 -5.555 0.00 0.00 -0.302 N ATOM 14 H UNK A 4 -2.328 -2.057 -6.049 0.00 0.00 +0.150 HD ATOM 15 O UNK A 4 -2.743 -2.832 -3.863 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C UNK A 4 -4.134 -0.910 -3.414 0.00 0.00 +0.184 C BRANCH 16 18 ATOM 17 C LYS A 3 -2.618 -0.425 -1.530 0.00 0.00 +0.234 C ATOM 18 N UNK A 4 -3.763 -1.045 -2.001 0.00 0.00 -0.301 N ATOM 19 H UNK A 4 -4.032 -1.911 -1.551 0.00 0.00 +0.150 HD ATOM 20 O LYS A 3 -1.920 0.290 -2.245 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA LYS A 3 -2.297 -0.757 -0.052 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C GLY A 2 -3.355 1.119 1.236 0.00 0.00 +0.231 C ATOM 23 N LYS A 3 -3.337 -0.192 0.808 0.00 0.00 -0.303 N ATOM 24 H LYS A 3 -4.181 -0.736 0.935 0.00 0.00 +0.149 HD ATOM 25 O GLY A 2 -2.461 1.925 0.989 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA GLY A 2 -4.576 1.496 2.079 0.00 0.00 +0.200 C BRANCH 26 28 ATOM 27 C UNK A 1 -3.599 1.826 4.296 0.00 0.00 +0.235 C ATOM 28 N GLY A 2 -4.156 2.364 3.158 0.00 0.00 -0.305 N ATOM 29 H GLY A 2 -3.901 3.318 2.932 0.00 0.00 +0.149 HD ATOM 30 O UNK A 1 -3.640 0.615 4.521 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C UNK A 1 -3.019 2.844 5.310 0.00 0.00 +0.172 C BRANCH 31 33 ATOM 32 C UNK A 0 -3.431 5.211 4.678 0.00 0.00 +0.214 C ATOM 33 N UNK A 1 -2.620 4.101 4.648 0.00 0.00 -0.303 N ATOM 34 H UNK A 1 -1.711 4.152 4.203 0.00 0.00 +0.149 HD ATOM 35 O UNK A 0 -4.592 5.181 5.072 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C UNK A 0 -2.806 6.480 4.135 0.00 0.00 +0.096 C BRANCH 36 37 ATOM 37 C UNK A 0 -3.202 6.717 2.682 0.00 0.00 +0.009 C BRANCH 37 38 ATOM 38 C UNK A 0 -2.214 6.082 1.697 0.00 0.00 +0.000 C BRANCH 38 39 ATOM 39 C UNK A 0 -2.704 6.144 0.247 0.00 0.00 +0.000 C BRANCH 39 40 ATOM 40 C UNK A 0 -3.811 5.122 -0.018 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C UNK A 0 -4.302 5.128 -1.469 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C UNK A 0 -5.077 3.854 -1.825 0.00 0.00 -0.000 C BRANCH 42 43 ATOM 43 C UNK A 0 -6.332 3.631 -0.976 0.00 0.00 -0.000 C BRANCH 43 44 ATOM 44 C UNK A 0 -6.885 2.219 -1.178 0.00 0.00 -0.000 C BRANCH 44 45 ATOM 45 C UNK A 0 -8.032 1.923 -0.207 0.00 0.00 -0.000 C BRANCH 45 46 ATOM 46 C UNK A 0 -8.499 0.465 -0.251 0.00 0.00 -0.000 C BRANCH 46 47 ATOM 47 C UNK A 0 -7.510 -0.503 0.402 0.00 0.00 -0.000 C BRANCH 47 48 ATOM 48 C UNK A 0 -7.863 -1.984 0.224 0.00 0.00 -0.000 C BRANCH 48 50 ATOM 49 C UNK A 0 -10.371 -2.388 -0.033 0.00 0.00 +0.004 C ATOM 50 C UNK A 0 -9.166 -2.422 0.898 0.00 0.00 -0.003 C ENDBRANCH 48 50 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 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 51 ATOM 51 C UNK A 1 -1.838 2.183 6.052 0.00 0.00 +0.124 C ATOM 52 C UNK A 1 -0.946 3.163 6.809 0.00 0.00 +0.021 C BRANCH 51 53 ATOM 53 C UNK A 1 -2.377 1.195 7.056 0.00 0.00 +0.310 C ATOM 54 O UNK A 1 -3.321 1.358 7.811 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 O UNK A 1 -1.650 0.062 7.112 0.00 0.00 -0.480 OA ATOM 56 H UNK A 1 -2.116 -0.467 7.793 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 51 53 ENDBRANCH 31 51 ENDBRANCH 27 31 ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 57 ATOM 57 CB LYS A 3 -0.854 -0.382 0.308 0.00 0.00 +0.032 C BRANCH 57 58 ATOM 58 CG LYS A 3 -0.476 -0.681 1.765 0.00 0.00 +0.003 C BRANCH 58 59 ATOM 59 CD LYS A 3 0.954 -0.211 2.039 0.00 0.00 +0.015 C BRANCH 59 60 ATOM 60 CE LYS A 3 1.399 -0.372 3.490 0.00 0.00 +0.077 C BRANCH 60 61 ATOM 61 NZ LYS A 3 1.511 -1.763 3.912 0.00 0.00 -0.330 NA ATOM 62 HZ1 LYS A 3 0.574 -2.151 4.048 0.00 0.00 +0.118 HD ATOM 63 HZ2 LYS A 3 1.942 -2.322 3.177 0.00 0.00 +0.118 HD ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 21 57 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 64 ATOM 64 C UNK A 4 -5.551 -1.452 -3.663 0.00 0.00 +0.187 C BRANCH 64 65 ATOM 65 O UNK A 4 -6.526 -0.600 -3.064 0.00 0.00 -0.393 OA ATOM 66 H UNK A 4 -7.399 -0.991 -3.249 0.00 0.00 +0.209 HD ENDBRANCH 64 65 ENDBRANCH 16 64 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 67 ATOM 67 C UNK A 4 -3.903 0.456 -6.922 0.00 0.00 +0.032 C BRANCH 67 68 ATOM 68 C UNK A 4 -5.006 1.263 -6.225 0.00 0.00 +0.003 C BRANCH 68 69 ATOM 69 C UNK A 4 -4.579 2.578 -5.566 0.00 0.00 +0.015 C BRANCH 69 70 ATOM 70 C UNK A 4 -3.857 3.541 -6.509 0.00 0.00 +0.077 C BRANCH 70 71 ATOM 71 N UNK A 4 -3.600 4.815 -5.846 0.00 0.00 -0.330 NA ATOM 72 H UNK A 4 -4.474 5.198 -5.487 0.00 0.00 +0.118 HD ATOM 73 H UNK A 4 -3.002 4.668 -5.033 0.00 0.00 +0.118 HD ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 11 67 ENDBRANCH 7 11 ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 74 ATOM 74 C UNK A 4 1.678 -5.393 -4.859 0.00 0.00 +0.234 C ATOM 75 N UNK A 4 2.953 -4.933 -5.024 0.00 0.00 -0.303 N ATOM 76 H UNK A 4 3.510 -5.650 -5.481 0.00 0.00 +0.149 HD ATOM 77 O UNK A 4 1.516 -6.584 -5.149 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C UNK A 4 3.453 -3.571 -5.185 0.00 0.00 +0.156 C ATOM 79 C UNK A 4 3.321 -3.106 -6.630 0.00 0.00 +0.038 C BRANCH 78 80 ATOM 80 C UNK A 4 4.915 -3.441 -4.710 0.00 0.00 +0.234 C ATOM 81 N UNK A 4 5.298 -4.366 -3.765 0.00 0.00 -0.302 N ATOM 82 H UNK A 4 4.565 -4.964 -3.397 0.00 0.00 +0.150 HD ATOM 83 O UNK A 4 5.620 -2.472 -4.992 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 C UNK A 4 6.513 -4.211 -2.941 0.00 0.00 +0.163 C BRANCH 84 85 ATOM 85 C UNK A 4 6.264 -3.215 -1.776 0.00 0.00 +0.234 C ATOM 86 N UNK A 4 5.602 -2.067 -2.160 0.00 0.00 -0.302 N ATOM 87 H UNK A 4 5.746 -1.796 -3.134 0.00 0.00 +0.150 HD ATOM 88 O UNK A 4 6.681 -3.381 -0.636 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 C UNK A 4 5.127 -1.036 -1.247 0.00 0.00 +0.162 C BRANCH 89 90 ATOM 90 C UNK A 4 6.271 -0.252 -0.544 0.00 0.00 +0.234 C ATOM 91 N UNK A 4 5.900 0.538 0.528 0.00 0.00 -0.302 N ATOM 92 H UNK A 4 5.120 0.246 1.099 0.00 0.00 +0.150 HD ATOM 93 O UNK A 4 7.404 -0.181 -1.025 0.00 0.00 -0.274 OA BRANCH 91 94 ATOM 94 C UNK A 4 6.850 1.465 1.153 0.00 0.00 +0.159 C BRANCH 94 95 ATOM 95 C UNK A 4 6.101 2.681 1.747 0.00 0.00 +0.234 C ATOM 96 N UNK A 4 4.868 2.927 1.156 0.00 0.00 -0.302 N ATOM 97 H UNK A 4 4.728 2.419 0.289 0.00 0.00 +0.150 HD ATOM 98 O UNK A 4 6.578 3.430 2.591 0.00 0.00 -0.274 OA BRANCH 96 99 ATOM 99 C UNK A 4 4.302 4.285 1.160 0.00 0.00 +0.163 C BRANCH 99 100 ATOM 100 C UNK A 4 3.921 4.835 2.553 0.00 0.00 +0.234 C ATOM 101 N UNK A 4 3.411 3.873 3.413 0.00 0.00 -0.302 N ATOM 102 H UNK A 4 3.798 2.956 3.223 0.00 0.00 +0.150 HD ATOM 103 O UNK A 4 3.830 6.033 2.807 0.00 0.00 -0.274 OA BRANCH 101 104 ATOM 104 C UNK A 4 3.194 4.199 4.832 0.00 0.00 +0.159 C BRANCH 104 105 ATOM 105 C UNK A 4 2.054 5.225 5.064 0.00 0.00 +0.231 C ATOM 106 O UNK A 4 1.866 5.786 6.141 0.00 0.00 -0.274 OA ATOM 107 N UNK A 4 1.150 5.388 4.046 0.00 0.00 -0.328 N ATOM 108 H UNK A 4 1.562 5.324 3.125 0.00 0.00 +0.145 HD ATOM 109 H UNK A 4 0.570 6.205 4.184 0.00 0.00 +0.145 HD ENDBRANCH 104 105 BRANCH 104 110 ATOM 110 C UNK A 4 2.829 2.940 5.636 0.00 0.00 +0.032 C BRANCH 110 111 ATOM 111 C UNK A 4 3.958 1.909 5.714 0.00 0.00 +0.003 C BRANCH 111 112 ATOM 112 C UNK A 4 3.566 0.733 6.618 0.00 0.00 +0.015 C BRANCH 112 113 ATOM 113 C UNK A 4 4.551 -0.430 6.538 0.00 0.00 +0.077 C BRANCH 113 114 ATOM 114 N UNK A 4 4.503 -1.077 5.228 0.00 0.00 -0.330 NA ATOM 115 H UNK A 4 5.051 -1.943 5.278 0.00 0.00 +0.118 HD ATOM 116 H UNK A 4 3.539 -1.391 5.045 0.00 0.00 +0.118 HD ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 104 110 ENDBRANCH 101 104 ENDBRANCH 99 100 BRANCH 99 117 ATOM 117 C UNK A 4 5.136 5.285 0.337 0.00 0.00 +0.067 C BRANCH 117 118 ATOM 118 C UNK A 4 4.834 5.133 -1.139 0.00 0.00 -0.045 A ATOM 119 C UNK A 4 5.569 4.257 -1.948 0.00 0.00 +0.004 A ATOM 120 C UNK A 4 5.214 4.078 -3.289 0.00 0.00 +0.000 A ATOM 121 C UNK A 4 4.131 4.769 -3.829 0.00 0.00 +0.000 A ATOM 122 C UNK A 4 3.401 5.651 -3.035 0.00 0.00 +0.000 A ATOM 123 C UNK A 4 3.752 5.831 -1.698 0.00 0.00 +0.004 A ENDBRANCH 117 118 ENDBRANCH 99 117 ENDBRANCH 96 99 ENDBRANCH 94 95 BRANCH 94 124 ATOM 124 C UNK A 4 7.794 0.786 2.152 0.00 0.00 +0.043 C BRANCH 124 125 ATOM 125 C UNK A 4 7.096 0.269 3.401 0.00 0.00 +0.123 C BRANCH 125 126 ATOM 126 C UNK A 4 8.033 -0.558 4.235 0.00 0.00 +0.305 C ATOM 127 O UNK A 4 8.058 -1.775 4.304 0.00 0.00 -0.251 OA BRANCH 126 128 ATOM 128 O UNK A 4 8.905 0.196 4.932 0.00 0.00 -0.481 OA ATOM 129 H UNK A 4 9.454 -0.455 5.417 0.00 0.00 +0.295 HD ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 94 124 ENDBRANCH 91 94 ENDBRANCH 89 90 BRANCH 89 130 ATOM 130 C UNK A 4 3.852 -1.440 -0.455 0.00 0.00 +0.015 C ATOM 131 C UNK A 4 2.708 -1.706 -1.453 0.00 0.00 +0.010 C BRANCH 130 132 ATOM 132 C UNK A 4 3.943 -2.646 0.497 0.00 0.00 +0.002 C ATOM 133 C UNK A 4 4.813 -2.422 1.720 0.00 0.00 +0.004 C ENDBRANCH 130 132 ENDBRANCH 89 130 ENDBRANCH 86 89 ENDBRANCH 84 85 BRANCH 84 134 ATOM 134 C UNK A 4 7.057 -5.569 -2.449 0.00 0.00 +0.067 C BRANCH 134 135 ATOM 135 C UNK A 4 6.044 -6.472 -1.773 0.00 0.00 -0.045 A ATOM 136 C UNK A 4 5.831 -6.401 -0.387 0.00 0.00 +0.007 A ATOM 137 C UNK A 4 4.890 -7.228 0.233 0.00 0.00 +0.045 A ATOM 138 C UNK A 4 4.160 -8.129 -0.534 0.00 0.00 +0.117 A ATOM 139 C UNK A 4 4.357 -8.216 -1.904 0.00 0.00 +0.045 A ATOM 140 C UNK A 4 5.301 -7.396 -2.524 0.00 0.00 +0.007 A BRANCH 138 141 ATOM 141 O UNK A 4 3.229 -8.948 0.030 0.00 0.00 -0.507 OA ATOM 142 H UNK A 4 3.334 -8.913 0.995 0.00 0.00 +0.292 HD ENDBRANCH 138 141 ENDBRANCH 134 135 ENDBRANCH 84 134 ENDBRANCH 81 84 ENDBRANCH 78 80 ENDBRANCH 75 78 ENDBRANCH 1 74 BRANCH 1 143 ATOM 143 C UNK A 4 0.407 -5.001 -2.625 0.00 0.00 +0.015 C ATOM 144 C UNK A 4 1.705 -5.484 -1.968 0.00 0.00 +0.010 C BRANCH 143 145 ATOM 145 C UNK A 4 -0.752 -5.992 -2.366 0.00 0.00 +0.002 C ATOM 146 C UNK A 4 -0.675 -7.325 -3.092 0.00 0.00 +0.004 C ENDBRANCH 143 145 ENDBRANCH 1 143 TORSDOF 73