REMARK Name = BDB063667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 2.930 0.848 -0.249 0.00 0.00 +0.108 C ATOM 2 C UNK A 0 2.041 -0.420 -0.503 0.00 0.00 +0.237 C ATOM 3 O UNK A 0 0.989 -0.350 -1.146 0.00 0.00 -0.273 OA ATOM 4 N UNK A 0 2.256 -1.616 0.126 0.00 0.00 -0.302 N ATOM 5 H UNK A 0 1.505 -2.244 -0.147 0.00 0.00 +0.150 HD ATOM 6 C UNK A 0 3.532 -2.300 0.388 0.00 0.00 +0.159 C ATOM 7 C UNK A 0 3.290 -3.811 0.173 0.00 0.00 +0.234 C ATOM 8 O UNK A 0 4.093 -4.519 -0.425 0.00 0.00 -0.274 OA ATOM 9 N UNK A 0 2.164 -4.312 0.788 0.00 0.00 -0.302 N ATOM 10 H UNK A 0 1.688 -3.759 1.497 0.00 0.00 +0.150 HD ATOM 11 C UNK A 0 1.852 -5.745 0.762 0.00 0.00 +0.163 C ATOM 12 C UNK A 0 0.402 -5.865 1.259 0.00 0.00 +0.234 C ATOM 13 O UNK A 0 -0.043 -5.100 2.121 0.00 0.00 -0.274 OA ATOM 14 N UNK A 0 -0.406 -6.864 0.803 0.00 0.00 -0.302 N ATOM 15 H UNK A 0 -1.278 -6.928 1.321 0.00 0.00 +0.150 HD ATOM 16 C UNK A 0 -0.543 -7.264 -0.610 0.00 0.00 +0.163 C ATOM 17 C UNK A 0 -1.732 -6.543 -1.304 0.00 0.00 +0.234 C ATOM 18 O UNK A 0 -2.226 -6.955 -2.351 0.00 0.00 -0.274 OA ATOM 19 N UNK A 0 -2.074 -5.316 -0.752 0.00 0.00 -0.303 N ATOM 20 H UNK A 0 -1.785 -5.143 0.203 0.00 0.00 +0.149 HD ATOM 21 C UNK A 0 -3.209 -4.518 -1.245 0.00 0.00 +0.156 C ATOM 22 C UNK A 0 -3.092 -4.251 -2.739 0.00 0.00 +0.038 C ATOM 23 C UNK A 0 -4.530 -5.177 -0.764 0.00 0.00 +0.234 C ATOM 24 O UNK A 0 -4.528 -6.066 0.097 0.00 0.00 -0.274 OA ATOM 25 N UNK A 0 -5.747 -4.751 -1.196 0.00 0.00 -0.302 N ATOM 26 H UNK A 0 -6.514 -5.265 -0.765 0.00 0.00 +0.150 HD ATOM 27 C UNK A 0 -6.138 -3.484 -1.824 0.00 0.00 +0.159 C ATOM 28 C UNK A 0 -7.392 -2.990 -1.074 0.00 0.00 +0.234 C ATOM 29 O UNK A 0 -8.283 -3.788 -0.752 0.00 0.00 -0.274 OA ATOM 30 N UNK A 0 -7.594 -1.681 -0.763 0.00 0.00 -0.302 N ATOM 31 H UNK A 0 -8.499 -1.585 -0.318 0.00 0.00 +0.150 HD ATOM 32 C UNK A 0 -6.617 -0.658 -0.357 0.00 0.00 +0.159 C ATOM 33 C UNK A 0 -5.857 -0.012 -1.536 0.00 0.00 +0.234 C ATOM 34 O UNK A 0 -5.593 -0.652 -2.558 0.00 0.00 -0.274 OA ATOM 35 N UNK A 0 -5.373 1.263 -1.489 0.00 0.00 -0.300 N ATOM 36 H UNK A 0 -5.046 1.481 -2.425 0.00 0.00 +0.150 HD ATOM 37 C UNK A 0 -5.747 2.479 -0.698 0.00 0.00 +0.108 C ATOM 38 C UNK A 0 -5.633 2.258 0.812 0.00 0.00 +0.041 C ATOM 39 C UNK A 0 -4.768 3.607 -1.176 0.00 0.00 +0.035 C ATOM 40 C UNK A 0 -4.577 4.811 -0.245 0.00 0.00 +0.007 C ATOM 41 C UNK A 0 -3.684 5.886 -0.873 0.00 0.00 +0.027 C ATOM 42 C UNK A 0 -3.396 6.961 0.138 0.00 0.00 -0.031 C ATOM 43 C UNK A 0 -2.204 7.260 0.680 0.00 0.00 -0.031 C ATOM 44 C UNK A 0 -0.879 6.628 0.365 0.00 0.00 +0.027 C ATOM 45 C UNK A 0 -0.693 5.264 1.039 0.00 0.00 +0.004 C ATOM 46 C UNK A 0 0.750 4.768 0.902 0.00 0.00 +0.000 C ATOM 47 C UNK A 0 0.874 3.286 1.262 0.00 0.00 +0.000 C ATOM 48 C UNK A 0 2.343 2.855 1.385 0.00 0.00 +0.003 C ATOM 49 C UNK A 0 2.541 1.340 1.191 0.00 0.00 +0.035 C ATOM 50 C UNK A 0 2.591 1.859 -1.365 0.00 0.00 +0.041 C ENDROOT BRANCH 37 51 ATOM 51 C UNK A 0 -7.195 2.879 -1.137 0.00 0.00 +0.237 C ATOM 52 N ALA A 1 -7.821 3.840 -0.387 0.00 0.00 -0.303 N ATOM 53 H ALA A 1 -7.373 4.269 0.417 0.00 0.00 +0.150 HD ATOM 54 O UNK A 0 -7.734 2.400 -2.134 0.00 0.00 -0.273 OA BRANCH 52 55 ATOM 55 CA ALA A 1 -9.114 4.412 -0.756 0.00 0.00 +0.156 C ATOM 56 CB ALA A 1 -10.263 3.481 -0.395 0.00 0.00 +0.038 C BRANCH 55 57 ATOM 57 C ALA A 1 -9.242 5.748 -0.002 0.00 0.00 +0.234 C ATOM 58 N ALA A 2 -10.256 6.566 -0.427 0.00 0.00 -0.303 N ATOM 59 H ALA A 2 -10.859 6.295 -1.202 0.00 0.00 +0.149 HD ATOM 60 O ALA A 1 -8.492 6.041 0.931 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 CA ALA A 2 -10.545 7.848 0.202 0.00 0.00 +0.156 C ATOM 62 CB ALA A 2 -9.561 8.924 -0.249 0.00 0.00 +0.038 C BRANCH 61 63 ATOM 63 C ALA A 2 -11.983 8.250 -0.173 0.00 0.00 +0.234 C ATOM 64 N ALA A 3 -12.494 9.302 0.546 0.00 0.00 -0.301 N ATOM 65 H ALA A 3 -11.945 9.745 1.278 0.00 0.00 +0.150 HD ATOM 66 O ALA A 2 -12.612 7.675 -1.060 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 CA ALA A 3 -13.831 9.845 0.304 0.00 0.00 +0.179 C ATOM 68 CB ALA A 3 -14.910 8.972 0.930 0.00 0.00 +0.040 C BRANCH 67 69 ATOM 69 C ALA A 3 -13.877 11.248 0.903 0.00 0.00 +0.325 C ATOM 70 O ALA A 3 -13.052 11.724 1.672 0.00 0.00 -0.249 OA BRANCH 69 71 ATOM 71 OXT ALA A 3 -14.945 11.966 0.512 0.00 0.00 -0.479 OA ATOM 72 HXT ALA A 3 -14.842 12.832 0.961 0.00 0.00 +0.295 HD ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 64 67 ENDBRANCH 61 63 ENDBRANCH 58 61 ENDBRANCH 55 57 ENDBRANCH 52 55 ENDBRANCH 37 51 BRANCH 1 74 ATOM 73 C UNK A 0 5.407 1.274 0.087 0.00 0.00 +0.234 C ATOM 74 N UNK A 0 4.369 0.510 -0.414 0.00 0.00 -0.300 N ATOM 75 H UNK A 0 4.572 0.008 -1.270 0.00 0.00 +0.150 HD ATOM 76 O UNK A 0 5.235 2.186 0.894 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 C UNK A 0 6.827 0.934 -0.446 0.00 0.00 +0.163 C BRANCH 77 79 ATOM 78 C UNK A 0 8.469 2.771 -0.086 0.00 0.00 +0.236 C ATOM 79 N UNK A 0 7.757 1.691 0.398 0.00 0.00 -0.302 N ATOM 80 H UNK A 0 7.555 1.667 1.392 0.00 0.00 +0.150 HD ATOM 81 O UNK A 0 8.555 3.029 -1.285 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C UNK A 0 9.100 3.640 1.022 0.00 0.00 +0.187 C BRANCH 82 84 ATOM 83 C UNK A 0 11.533 4.111 0.841 0.00 0.00 +0.234 C ATOM 84 N UNK A 0 10.237 4.381 0.492 0.00 0.00 -0.300 N ATOM 85 H UNK A 0 10.014 5.045 -0.243 0.00 0.00 +0.150 HD ATOM 86 O UNK A 0 11.837 3.235 1.652 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C UNK A 0 12.595 4.995 0.161 0.00 0.00 +0.159 C BRANCH 87 90 ATOM 88 C UNK A 0 15.653 5.949 2.212 0.00 0.00 +0.109 C ATOM 89 C UNK A 0 14.581 6.099 1.167 0.00 0.00 +0.211 C ATOM 90 N UNK A 0 13.732 5.028 1.080 0.00 0.00 -0.304 N ATOM 91 H UNK A 0 13.827 4.235 1.709 0.00 0.00 +0.149 HD ATOM 92 O UNK A 0 14.473 7.109 0.479 0.00 0.00 -0.276 OA ENDBRANCH 87 90 BRANCH 87 93 ATOM 93 C UNK A 0 13.035 4.434 -1.199 0.00 0.00 +0.034 C BRANCH 93 94 ATOM 94 C UNK A 0 12.012 4.556 -2.344 0.00 0.00 -0.015 C ATOM 95 C UNK A 0 11.661 6.010 -2.663 0.00 0.00 +0.007 C ATOM 96 C UNK A 0 12.564 3.877 -3.601 0.00 0.00 +0.007 C ENDBRANCH 93 94 ENDBRANCH 87 93 ENDBRANCH 83 87 ENDBRANCH 82 84 BRANCH 82 97 ATOM 97 C UNK A 0 8.032 4.597 1.594 0.00 0.00 +0.141 C ATOM 98 C UNK A 0 8.466 5.179 2.936 0.00 0.00 +0.040 C BRANCH 97 99 ATOM 99 O UNK A 0 7.809 5.688 0.689 0.00 0.00 -0.390 OA ATOM 100 H UNK A 0 7.025 6.170 1.007 0.00 0.00 +0.210 HD ENDBRANCH 97 99 ENDBRANCH 82 97 ENDBRANCH 78 82 ENDBRANCH 77 79 BRANCH 77 101 ATOM 101 C UNK A 0 7.142 -0.564 -0.379 0.00 0.00 +0.067 C BRANCH 101 102 ATOM 102 C UNK A 0 8.487 -0.936 -0.962 0.00 0.00 -0.045 A ATOM 103 C UNK A 0 9.491 -1.475 -0.144 0.00 0.00 +0.004 A ATOM 104 C UNK A 0 10.732 -1.819 -0.682 0.00 0.00 +0.000 A ATOM 105 C UNK A 0 10.983 -1.629 -2.039 0.00 0.00 +0.000 A ATOM 106 C UNK A 0 9.991 -1.098 -2.861 0.00 0.00 +0.000 A ATOM 107 C UNK A 0 8.748 -0.757 -2.327 0.00 0.00 +0.004 A ENDBRANCH 101 102 ENDBRANCH 77 101 ENDBRANCH 73 77 ENDBRANCH 1 74 BRANCH 32 108 ATOM 108 C UNK A 0 -5.639 -1.170 0.722 0.00 0.00 +0.034 C BRANCH 108 109 ATOM 109 C UNK A 0 -6.294 -1.809 1.968 0.00 0.00 -0.015 C ATOM 110 C UNK A 0 -7.213 -0.848 2.722 0.00 0.00 +0.007 C ATOM 111 C UNK A 0 -5.206 -2.327 2.914 0.00 0.00 +0.007 C ENDBRANCH 108 109 ENDBRANCH 32 108 BRANCH 6 112 ATOM 112 C UNK A 0 4.068 -2.034 1.797 0.00 0.00 +0.043 C BRANCH 112 113 ATOM 113 C UNK A 0 5.334 -2.838 2.108 0.00 0.00 +0.123 C BRANCH 113 114 ATOM 114 C UNK A 0 6.147 -2.214 3.211 0.00 0.00 +0.305 C ATOM 115 O UNK A 0 6.192 -1.033 3.507 0.00 0.00 -0.251 OA BRANCH 114 116 ATOM 116 O UNK A 0 6.912 -3.118 3.849 0.00 0.00 -0.481 OA ATOM 117 H UNK A 0 7.389 -2.609 4.540 0.00 0.00 +0.295 HD ENDBRANCH 114 116 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 6 112 BRANCH 27 118 ATOM 118 C UNK A 0 -6.469 -3.651 -3.317 0.00 0.00 +0.041 C BRANCH 118 119 ATOM 119 C UNK A 0 -7.503 -4.739 -3.621 0.00 0.00 +0.098 C BRANCH 119 120 ATOM 120 C UNK A 0 -7.628 -5.018 -5.104 0.00 0.00 +0.211 C ATOM 121 O UNK A 0 -6.988 -4.457 -5.985 0.00 0.00 -0.276 OA ATOM 122 N UNK A 0 -8.543 -5.983 -5.410 0.00 0.00 -0.329 N ATOM 123 H UNK A 0 -8.631 -6.253 -6.382 0.00 0.00 +0.145 HD ATOM 124 H UNK A 0 -8.994 -6.548 -4.700 0.00 0.00 +0.145 HD ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 27 118 BRANCH 16 125 ATOM 125 C UNK A 0 -0.604 -8.786 -0.807 0.00 0.00 +0.069 C BRANCH 125 126 ATOM 126 C UNK A 0 -1.606 -9.557 0.011 0.00 0.00 -0.020 A ATOM 127 C UNK A 0 -1.524 -10.963 0.299 0.00 0.00 +0.003 A ATOM 128 C UNK A 0 -2.638 -11.308 1.062 0.00 0.00 +0.047 A ATOM 129 C UNK A 0 -2.873 -12.609 1.523 0.00 0.00 +0.026 A ATOM 130 C UNK A 0 -1.943 -13.595 1.180 0.00 0.00 +0.002 A ATOM 131 C UNK A 0 -0.824 -13.288 0.409 0.00 0.00 +0.001 A ATOM 132 N UNK A 0 -3.386 -10.165 1.218 0.00 0.00 -0.360 N ATOM 133 H UNK A 0 -4.267 -10.115 1.714 0.00 0.00 +0.165 HD ATOM 134 C UNK A 0 -0.605 -11.979 -0.036 0.00 0.00 +0.010 A ATOM 135 C UNK A 0 -2.782 -9.113 0.583 0.00 0.00 +0.087 A ENDBRANCH 125 126 ENDBRANCH 16 125 BRANCH 11 136 ATOM 136 C UNK A 0 2.775 -6.539 1.704 0.00 0.00 +0.067 C BRANCH 136 137 ATOM 137 C UNK A 0 2.784 -8.022 1.429 0.00 0.00 -0.045 A ATOM 138 C UNK A 0 2.010 -8.898 2.206 0.00 0.00 +0.007 A ATOM 139 C UNK A 0 2.030 -10.271 1.955 0.00 0.00 +0.045 A ATOM 140 C UNK A 0 2.826 -10.768 0.928 0.00 0.00 +0.117 A ATOM 141 C UNK A 0 3.594 -9.916 0.143 0.00 0.00 +0.045 A ATOM 142 C UNK A 0 3.571 -8.543 0.391 0.00 0.00 +0.007 A BRANCH 140 143 ATOM 143 O UNK A 0 2.874 -12.104 0.657 0.00 0.00 -0.507 OA ATOM 144 H UNK A 0 2.241 -12.558 1.236 0.00 0.00 +0.292 HD ENDBRANCH 140 143 ENDBRANCH 136 137 ENDBRANCH 11 136 TORSDOF 35