REMARK Name = BDB056480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 4 -0.177 -7.666 2.491 0.00 0.00 +0.192 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 4 -0.159 -7.958 0.955 0.00 0.00 +0.255 C ATOM 3 N UNK A 4 1.042 -8.111 0.230 0.00 0.00 -0.203 NA ATOM 4 O UNK A 4 -1.270 -8.083 0.351 0.00 0.00 -0.272 OA BRANCH 3 5 ATOM 5 C UNK A 4 2.233 -7.408 0.584 0.00 0.00 +0.191 C ATOM 6 C UNK A 4 3.236 -8.629 1.553 0.00 0.00 +0.027 C BRANCH 5 7 ATOM 7 C UNK A 4 3.126 -7.428 -0.778 0.00 0.00 +0.240 C ATOM 8 N UNK A 4 3.501 -6.189 -1.398 0.00 0.00 -0.277 N ATOM 9 C UNK A 4 4.557 -6.111 -2.521 0.00 0.00 +0.172 C ATOM 10 C UNK A 4 3.822 -5.306 -3.551 0.00 0.00 +0.025 C ATOM 11 C UNK A 4 2.556 -4.540 -3.173 0.00 0.00 +0.023 C ATOM 12 C UNK A 4 2.643 -5.169 -1.746 0.00 0.00 +0.094 C ATOM 13 O UNK A 4 3.520 -8.522 -1.279 0.00 0.00 -0.273 OA BRANCH 9 14 ATOM 14 C UNK A 4 6.021 -5.309 -2.413 0.00 0.00 +0.254 C ATOM 15 N UNK A 4 6.896 -5.715 -3.407 0.00 0.00 -0.203 NA ATOM 16 O UNK A 4 6.171 -4.329 -1.677 0.00 0.00 -0.272 OA BRANCH 15 17 ATOM 17 C UNK A 4 8.315 -5.730 -2.882 0.00 0.00 +0.193 C BRANCH 17 18 ATOM 18 C UNK A 4 9.421 -4.965 -3.736 0.00 0.00 +0.255 C ATOM 19 N UNK A 4 9.964 -3.844 -3.129 0.00 0.00 -0.203 NA ATOM 20 O UNK A 4 10.030 -5.462 -4.724 0.00 0.00 -0.272 OA BRANCH 19 21 ATOM 21 C UNK A 4 9.143 -2.610 -3.186 0.00 0.00 +0.194 C BRANCH 21 22 ATOM 22 C UNK A 4 10.016 -1.494 -3.798 0.00 0.00 +0.275 C ATOM 23 O UNK A 4 10.499 -1.495 -4.972 0.00 0.00 -0.270 OA ATOM 24 N UNK A 4 10.403 -0.241 -3.006 0.00 0.00 -0.087 NA ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C UNK A 4 8.762 -2.215 -1.788 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C UNK A 4 8.521 -1.872 -0.294 0.00 0.00 +0.003 C BRANCH 26 27 ATOM 27 C UNK A 4 8.212 -1.467 1.189 0.00 0.00 +0.021 C BRANCH 27 28 ATOM 28 C UNK A 4 8.078 -0.987 2.698 0.00 0.00 +0.109 C ATOM 29 N UNK A 4 8.084 -0.787 4.183 0.00 0.00 -0.131 NA ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C UNK A 4 8.614 -7.223 -2.892 0.00 0.00 +0.027 C BRANCH 30 31 ATOM 31 C UNK A 4 8.834 -8.448 -3.854 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C UNK A 4 8.934 -8.979 -5.280 0.00 0.00 +0.129 C BRANCH 32 33 ATOM 33 N UNK A 4 9.012 -9.110 -6.605 0.00 0.00 -0.234 NA ATOM 34 C UNK A 4 8.454 -10.099 -7.191 0.00 0.00 +0.284 C ATOM 35 N UNK A 4 8.647 -10.172 -8.688 0.00 0.00 -0.104 NA ATOM 36 N UNK A 4 7.645 -11.228 -6.592 0.00 0.00 -0.104 NA ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 17 30 ENDBRANCH 15 17 ENDBRANCH 9 14 ENDBRANCH 5 7 ENDBRANCH 3 5 ENDBRANCH 1 2 BRANCH 1 38 ATOM 37 C UNK A 4 0.923 -6.434 4.381 0.00 0.00 +0.264 C ATOM 38 N UNK A 4 0.592 -6.570 3.067 0.00 0.00 -0.202 NA ATOM 39 O UNK A 4 1.180 -7.343 5.187 0.00 0.00 -0.271 OA BRANCH 37 40 ATOM 40 C UNK A 4 1.342 -5.020 4.598 0.00 0.00 +0.201 C BRANCH 40 42 ATOM 41 C UNK A 4 2.527 -3.636 2.990 0.00 0.00 +0.264 C ATOM 42 N UNK A 4 2.004 -3.623 4.275 0.00 0.00 -0.194 NA ATOM 43 O UNK A 4 3.283 -4.529 2.545 0.00 0.00 -0.271 OA BRANCH 41 44 ATOM 44 C UNK A 4 1.919 -2.703 1.815 0.00 0.00 +0.201 C BRANCH 44 46 ATOM 45 C UNK A 4 1.519 -2.130 -0.675 0.00 0.00 +0.258 C ATOM 46 N UNK A 4 1.435 -3.064 0.434 0.00 0.00 -0.194 NA ATOM 47 O UNK A 4 2.614 -1.660 -1.103 0.00 0.00 -0.272 OA BRANCH 45 48 ATOM 48 C UNK A 4 0.094 -1.795 -1.497 0.00 0.00 +0.217 C BRANCH 48 49 ATOM 49 C UNK A 4 -1.122 -2.900 -1.252 0.00 0.00 +0.196 C ATOM 50 O UNK A 4 -1.374 -4.086 -1.881 0.00 0.00 -0.228 OA ATOM 51 C UNK A 4 -2.655 -2.201 -1.281 0.00 0.00 +0.030 C ENDBRANCH 48 49 BRANCH 48 53 ATOM 52 C UNK A 4 -0.359 -1.185 -4.095 0.00 0.00 +0.258 C ATOM 53 N UNK A 4 0.188 -0.828 -2.859 0.00 0.00 -0.201 NA ATOM 54 O UNK A 4 -0.748 -2.336 -4.340 0.00 0.00 -0.272 OA BRANCH 52 55 ATOM 55 C UNK A 4 -0.704 0.057 -5.236 0.00 0.00 +0.225 C BRANCH 55 57 ATOM 56 C LYS A 3 -3.107 0.446 -6.101 0.00 0.00 +0.256 C ATOM 57 N UNK A 4 -2.163 0.709 -5.146 0.00 0.00 -0.200 NA ATOM 58 O LYS A 3 -2.967 -0.330 -7.094 0.00 0.00 -0.272 OA BRANCH 56 59 ATOM 59 CA LYS A 3 -4.421 1.349 -6.122 0.00 0.00 +0.192 C BRANCH 59 61 ATOM 60 C ARG A 2 -6.369 -0.148 -6.177 0.00 0.00 +0.255 C ATOM 61 N LYS A 3 -5.653 0.809 -5.405 0.00 0.00 -0.203 NA ATOM 62 O ARG A 2 -6.490 -0.115 -7.412 0.00 0.00 -0.272 OA BRANCH 60 63 ATOM 63 CA ARG A 2 -7.556 -0.814 -5.447 0.00 0.00 +0.193 C BRANCH 63 65 ATOM 64 C ALA A 1 -8.920 -2.895 -5.543 0.00 0.00 +0.255 C ATOM 65 N ARG A 2 -7.661 -2.384 -5.570 0.00 0.00 -0.203 NA ATOM 66 O ALA A 1 -9.989 -2.203 -5.542 0.00 0.00 -0.272 OA BRANCH 64 67 ATOM 67 CA ALA A 1 -9.073 -4.397 -5.852 0.00 0.00 +0.192 C ATOM 68 CB ALA A 1 -10.398 -5.025 -5.012 0.00 0.00 +0.027 C BRANCH 67 71 ATOM 69 C UNK A 0 -8.142 -6.276 -8.237 0.00 0.00 +0.096 C ATOM 70 C UNK A 0 -8.371 -6.487 -6.711 0.00 0.00 +0.242 C ATOM 71 N ALA A 1 -8.103 -5.508 -5.815 0.00 0.00 -0.204 NA ATOM 72 O UNK A 0 -9.152 -7.438 -6.586 0.00 0.00 -0.273 OA ENDBRANCH 67 71 ENDBRANCH 64 67 ENDBRANCH 63 65 BRANCH 63 73 ATOM 73 CB ARG A 2 -8.095 -0.292 -4.108 0.00 0.00 +0.027 C BRANCH 73 74 ATOM 74 CG ARG A 2 -9.163 0.313 -3.123 0.00 0.00 +0.028 C BRANCH 74 75 ATOM 75 CD ARG A 2 -10.517 0.886 -2.595 0.00 0.00 +0.129 C BRANCH 75 76 ATOM 76 NE ARG A 2 -11.715 1.481 -2.715 0.00 0.00 -0.234 NA ATOM 77 CZ ARG A 2 -12.567 0.815 -3.417 0.00 0.00 +0.284 C ATOM 78 NH2 ARG A 2 -13.898 1.485 -3.613 0.00 0.00 -0.104 NA ATOM 79 NH1 ARG A 2 -12.457 -0.540 -3.983 0.00 0.00 -0.104 NA ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 63 73 ENDBRANCH 60 63 ENDBRANCH 59 61 BRANCH 59 80 ATOM 80 CB LYS A 3 -4.076 2.749 -5.652 0.00 0.00 +0.025 C BRANCH 80 81 ATOM 81 CG LYS A 3 -3.433 4.042 -5.185 0.00 0.00 +0.003 C BRANCH 81 82 ATOM 82 CD LYS A 3 -2.678 5.328 -4.922 0.00 0.00 +0.021 C BRANCH 82 83 ATOM 83 CE LYS A 3 -1.783 6.512 -4.526 0.00 0.00 +0.109 C ATOM 84 NZ LYS A 3 -1.143 7.862 -4.318 0.00 0.00 -0.131 NA ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 59 80 ENDBRANCH 56 59 ENDBRANCH 55 57 BRANCH 55 85 ATOM 85 C UNK A 4 0.492 0.993 -5.655 0.00 0.00 +0.207 C ATOM 86 O UNK A 4 1.586 1.714 -6.335 0.00 0.00 -0.218 OA ENDBRANCH 55 85 ENDBRANCH 52 55 ENDBRANCH 48 53 ENDBRANCH 45 48 ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 1 38 BRANCH 1 87 ATOM 87 C UNK A 4 -1.600 -7.134 2.832 0.00 0.00 +0.025 C BRANCH 87 88 ATOM 88 C UNK A 4 -2.855 -6.291 3.116 0.00 0.00 +0.004 C BRANCH 88 89 ATOM 89 C UNK A 4 -3.675 -5.020 3.653 0.00 0.00 +0.026 C BRANCH 89 90 ATOM 90 C UNK A 4 -4.361 -3.645 3.686 0.00 0.00 +0.128 C BRANCH 90 91 ATOM 91 N UNK A 4 -4.832 -2.328 3.183 0.00 0.00 -0.240 N ATOM 92 N UNK A 4 -5.654 -1.367 3.838 0.00 0.00 -0.065 NA ATOM 93 N UNK A 4 -5.005 -0.251 3.492 0.00 0.00 -0.133 NA ATOM 94 C UNK A 4 -4.947 -0.420 2.121 0.00 0.00 +0.102 A ATOM 95 C UNK A 4 -4.454 -1.738 1.954 0.00 0.00 +0.136 A BRANCH 94 96 ATOM 96 C UNK A 4 -6.023 0.037 1.165 0.00 0.00 +0.106 C BRANCH 96 97 ATOM 97 S UNK A 4 -7.235 0.673 0.206 0.00 0.00 -0.132 S BRANCH 97 98 ATOM 98 C UNK A 4 -7.608 1.958 1.266 0.00 0.00 +0.081 C BRANCH 98 99 ATOM 99 C UNK A 4 -8.263 3.147 1.991 0.00 0.00 +0.127 C BRANCH 99 100 ATOM 100 N UNK A 4 -8.386 4.462 2.629 0.00 0.00 -0.204 NA ATOM 101 C UNK A 4 -7.180 5.051 2.601 0.00 0.00 +0.243 C ATOM 102 O UNK A 4 -6.136 4.716 3.220 0.00 0.00 -0.273 OA BRANCH 101 103 ATOM 103 C UNK A 4 -7.115 6.257 1.750 0.00 0.00 +0.110 C BRANCH 103 104 ATOM 104 C UNK A 4 -6.824 7.445 0.772 0.00 0.00 +0.125 C BRANCH 104 105 ATOM 105 N UNK A 4 -6.296 8.840 0.277 0.00 0.00 -0.203 NA ATOM 106 C UNK A 4 -5.492 8.689 -0.900 0.00 0.00 +0.265 C ATOM 107 O UNK A 4 -5.985 8.248 -2.002 0.00 0.00 -0.271 OA BRANCH 106 108 ATOM 108 C UNK A 4 -4.009 9.143 -0.799 0.00 0.00 +0.254 C ATOM 109 O UNK A 4 -3.914 10.522 -0.928 0.00 0.00 -0.220 OA BRANCH 108 110 ATOM 110 C UNK A 4 -3.080 8.365 0.413 0.00 0.00 +0.058 C ATOM 111 C UNK A 4 -3.471 6.851 0.518 0.00 0.00 +0.005 C ATOM 112 C UNK A 4 -3.328 9.190 1.804 0.00 0.00 +0.005 C BRANCH 110 113 ATOM 113 C UNK A 4 -1.595 8.463 -0.098 0.00 0.00 +0.156 C BRANCH 113 114 ATOM 114 O UNK A 4 -0.390 8.448 -0.704 0.00 0.00 -0.271 OA BRANCH 114 115 ATOM 115 P UNK A 4 0.962 8.914 0.115 0.00 0.00 +0.514 P ATOM 116 O UNK A 4 0.595 9.118 1.579 0.00 0.00 -0.224 OA ATOM 117 O UNK A 4 1.589 10.165 -0.496 0.00 0.00 -0.116 OA BRANCH 115 118 ATOM 118 O UNK A 4 1.992 7.674 -0.069 0.00 0.00 -0.183 OA BRANCH 118 119 ATOM 119 P UNK A 4 3.329 7.168 0.674 0.00 0.00 +0.514 P ATOM 120 O UNK A 4 4.499 8.049 0.248 0.00 0.00 -0.224 OA ATOM 121 O UNK A 4 3.500 5.734 0.292 0.00 0.00 -0.116 OA BRANCH 119 122 ATOM 122 O UNK A 4 3.033 7.316 2.298 0.00 0.00 -0.269 OA BRANCH 122 123 ATOM 123 C UNK A 4 3.242 6.268 3.241 0.00 0.00 +0.179 C BRANCH 123 124 ATOM 124 C UNK A 4 3.110 5.074 4.120 0.00 0.00 +0.191 C ATOM 125 C UNK A 4 2.802 5.311 5.660 0.00 0.00 +0.198 C ATOM 126 C UNK A 4 3.006 3.825 6.194 0.00 0.00 +0.238 C ATOM 127 O UNK A 4 1.916 3.069 5.970 0.00 0.00 -0.224 OA ATOM 128 C UNK A 4 4.162 3.383 5.278 0.00 0.00 +0.257 C ATOM 129 O UNK A 4 4.454 4.416 4.303 0.00 0.00 -0.345 OA BRANCH 128 130 ATOM 130 N UNK A 4 5.430 3.090 6.065 0.00 0.00 -0.285 N ATOM 131 C UNK A 4 5.480 2.578 7.376 0.00 0.00 +0.168 A ATOM 132 C UNK A 4 6.843 2.408 7.630 0.00 0.00 +0.151 A ATOM 133 C UNK A 4 7.219 2.076 8.934 0.00 0.00 +0.191 A ATOM 134 N UNK A 4 6.293 1.717 9.842 0.00 0.00 -0.215 NA ATOM 135 C UNK A 4 4.991 1.923 9.442 0.00 0.00 +0.225 A ATOM 136 N UNK A 4 8.589 2.382 9.414 0.00 0.00 -0.105 NA ATOM 137 N UNK A 4 7.575 2.764 6.515 0.00 0.00 -0.230 NA ATOM 138 N UNK A 4 4.525 2.386 8.278 0.00 0.00 -0.216 NA ATOM 139 C UNK A 4 6.670 2.838 5.503 0.00 0.00 +0.203 A ENDBRANCH 128 130 BRANCH 125 140 ATOM 140 O UNK A 4 1.794 6.108 6.211 0.00 0.00 -0.275 OA BRANCH 140 141 ATOM 141 P UNK A 4 1.677 6.662 7.788 0.00 0.00 +0.532 P ATOM 142 O UNK A 4 3.108 7.040 8.238 0.00 0.00 -0.222 OA ATOM 143 O UNK A 4 1.133 5.592 8.735 0.00 0.00 -0.115 OA ATOM 144 O UNK A 4 0.772 7.920 7.765 0.00 0.00 -0.115 OA ENDBRANCH 140 141 ENDBRANCH 125 140 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 119 122 ENDBRANCH 118 119 ENDBRANCH 115 118 ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 106 108 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 101 103 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 94 96 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 1 87 TORSDOF 67