REMARK Name = BDB060485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -3.204 3.385 3.900 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 2 ATOM 2 S UNK A 0 -4.791 3.835 3.422 0.00 0.00 +0.061 S ATOM 3 O UNK A 0 -4.680 4.810 2.363 0.00 0.00 -0.153 OA ATOM 4 O UNK A 0 -5.564 2.621 3.255 0.00 0.00 -0.153 OA BRANCH 2 5 ATOM 5 C UNK A 0 -5.415 4.655 4.875 0.00 0.00 +0.106 A ATOM 6 C UNK A 0 -5.646 6.032 4.862 0.00 0.00 +0.029 A ATOM 7 C UNK A 0 -6.115 6.665 6.017 0.00 0.00 +0.014 A ATOM 8 C UNK A 0 -6.356 5.926 7.187 0.00 0.00 +0.055 A ATOM 9 C UNK A 0 -6.148 4.531 7.171 0.00 0.00 +0.014 A ATOM 10 C UNK A 0 -5.680 3.896 6.021 0.00 0.00 +0.029 A BRANCH 8 11 ATOM 11 C UNK A 0 -6.859 6.596 8.446 0.00 0.00 +0.417 C ATOM 12 F UNK A 0 -6.659 7.944 8.458 0.00 0.00 -0.166 F ATOM 13 F UNK A 0 -8.195 6.416 8.635 0.00 0.00 -0.166 F ATOM 14 F UNK A 0 -6.245 6.119 9.568 0.00 0.00 -0.166 F ENDBRANCH 8 11 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C UNK A 0 -2.619 2.294 3.070 0.00 0.00 +0.205 C BRANCH 15 16 ATOM 16 C UNK A 0 -2.061 2.616 1.689 0.00 0.00 +0.229 C ATOM 17 N UNK A 0 -1.545 1.595 0.932 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 -1.374 1.855 -0.035 0.00 0.00 +0.149 HD ATOM 19 O UNK A 0 -1.969 3.752 1.227 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C UNK A 0 -1.325 0.170 1.264 0.00 0.00 +0.156 C ATOM 21 C UNK A 0 -2.624 -0.631 1.167 0.00 0.00 +0.038 C BRANCH 20 22 ATOM 22 C UNK A 0 -0.285 -0.465 0.298 0.00 0.00 +0.233 C ATOM 23 N UNK A 0 0.497 0.453 -0.377 0.00 0.00 -0.310 N ATOM 24 H UNK A 0 0.736 1.260 0.189 0.00 0.00 +0.149 HD ATOM 25 O UNK A 0 -0.186 -1.676 0.132 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C UNK A 0 1.485 0.121 -1.422 0.00 0.00 +0.089 C BRANCH 26 27 ATOM 27 C UNK A 0 2.904 -0.034 -0.855 0.00 0.00 +0.023 C BRANCH 27 28 ATOM 28 C UNK A 0 3.199 -1.332 -0.094 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C UNK A 0 4.556 -1.950 -0.459 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C UNK A 0 5.746 -1.003 -0.274 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N UNK A 0 6.975 -1.686 -0.670 0.00 0.00 -0.330 NA ATOM 32 H UNK A 0 7.755 -1.032 -0.591 0.00 0.00 +0.118 HD ATOM 33 H UNK A 0 7.180 -2.427 0.004 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C UNK A 0 1.062 -1.001 -2.424 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 N UNK A 0 2.133 -1.437 -3.377 0.00 0.00 -0.171 NA BRANCH 35 36 ATOM 36 S UNK A 0 2.587 -0.357 -4.616 0.00 0.00 +0.033 S ATOM 37 O UNK A 0 1.974 -0.810 -5.841 0.00 0.00 -0.158 OA ATOM 38 O UNK A 0 2.409 0.987 -4.107 0.00 0.00 -0.158 OA BRANCH 36 39 ATOM 39 C UNK A 0 4.342 -0.685 -4.702 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 C UNK A 0 5.166 0.275 -5.573 0.00 0.00 +0.005 C ATOM 41 C UNK A 0 5.201 1.709 -5.041 0.00 0.00 +0.009 C ATOM 42 C UNK A 0 4.738 0.258 -7.038 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 43 ATOM 43 C UNK A 0 2.029 -2.871 -3.785 0.00 0.00 +0.204 C BRANCH 43 44 ATOM 44 C UNK A 0 0.613 -3.414 -4.016 0.00 0.00 +0.229 C ATOM 45 N LEU A 1 0.412 -4.711 -3.566 0.00 0.00 -0.303 N ATOM 46 H LEU A 1 1.178 -5.171 -3.106 0.00 0.00 +0.149 HD ATOM 47 O UNK A 0 -0.283 -2.755 -4.537 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 CA LEU A 1 -0.938 -5.122 -3.168 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LEU A 1 -1.131 -4.722 -1.683 0.00 0.00 +0.234 C ATOM 50 N UNK A 2 -0.319 -5.354 -0.765 0.00 0.00 -0.307 N ATOM 51 H UNK A 2 0.093 -6.250 -0.994 0.00 0.00 +0.149 HD ATOM 52 O LEU A 1 -1.865 -3.789 -1.357 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C UNK A 2 -0.470 -5.139 0.677 0.00 0.00 +0.114 C BRANCH 53 54 ATOM 54 C UNK A 2 -1.760 -5.802 1.199 0.00 0.00 +0.179 C BRANCH 54 55 ATOM 55 O UNK A 2 -1.793 -7.207 0.959 0.00 0.00 -0.393 OA ATOM 56 H UNK A 2 -2.706 -7.490 1.150 0.00 0.00 +0.209 HD ENDBRANCH 54 55 ENDBRANCH 53 54 BRANCH 53 57 ATOM 57 C UNK A 2 0.813 -5.561 1.442 0.00 0.00 +0.134 C BRANCH 57 58 ATOM 58 N UNK A 2 1.426 -6.804 0.867 0.00 0.00 -0.171 NA BRANCH 58 59 ATOM 59 S UNK A 2 3.062 -6.759 0.419 0.00 0.00 +0.029 S ATOM 60 O UNK A 2 3.854 -6.350 1.556 0.00 0.00 -0.158 OA ATOM 61 O UNK A 2 3.316 -7.959 -0.350 0.00 0.00 -0.158 OA ATOM 62 C UNK A 2 3.119 -5.419 -0.742 0.00 0.00 +0.215 C ENDBRANCH 58 59 BRANCH 58 63 ATOM 63 C UNK A 2 0.944 -8.055 1.529 0.00 0.00 +0.204 C BRANCH 63 64 ATOM 64 C UNK A 2 1.873 -9.066 2.188 0.00 0.00 +0.229 C ATOM 65 N UNK A 2 1.218 -10.224 2.590 0.00 0.00 -0.303 N ATOM 66 H UNK A 2 0.320 -10.415 2.159 0.00 0.00 +0.149 HD ATOM 67 O UNK A 2 3.055 -8.883 2.442 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C UNK A 2 1.953 -11.397 3.084 0.00 0.00 +0.156 C ATOM 69 C UNK A 2 2.832 -12.026 2.011 0.00 0.00 +0.038 C BRANCH 68 70 ATOM 70 C UNK A 2 2.733 -11.152 4.399 0.00 0.00 +0.231 C ATOM 71 O UNK A 2 3.675 -11.840 4.777 0.00 0.00 -0.274 OA ATOM 72 N UNK A 2 2.198 -10.216 5.242 0.00 0.00 -0.328 N ATOM 73 H UNK A 2 1.258 -9.862 5.125 0.00 0.00 +0.145 HD ATOM 74 H UNK A 2 2.642 -10.106 6.145 0.00 0.00 +0.145 HD ENDBRANCH 68 70 ENDBRANCH 65 68 ENDBRANCH 63 64 ENDBRANCH 58 63 ENDBRANCH 57 58 ENDBRANCH 53 57 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 75 ATOM 75 CB LEU A 1 -1.345 -6.559 -3.525 0.00 0.00 +0.034 C BRANCH 75 76 ATOM 76 CG LEU A 1 -0.632 -7.808 -2.957 0.00 0.00 -0.015 C ATOM 77 CD2 LEU A 1 -1.458 -9.045 -3.342 0.00 0.00 +0.007 C ATOM 78 CD1 LEU A 1 0.798 -7.993 -3.453 0.00 0.00 +0.007 C ENDBRANCH 75 76 ENDBRANCH 48 75 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 79 ATOM 79 C UNK A 0 -2.313 4.550 4.252 0.00 0.00 +0.132 C BRANCH 79 80 ATOM 80 C UNK A 0 -0.884 4.115 4.646 0.00 0.00 +0.093 C BRANCH 80 82 ATOM 81 C UNK A 0 1.060 3.277 3.301 0.00 0.00 +0.234 C ATOM 82 N UNK A 0 -0.033 4.079 3.452 0.00 0.00 -0.309 N ATOM 83 H UNK A 0 -0.118 4.856 2.802 0.00 0.00 +0.149 HD ATOM 84 O UNK A 0 1.410 2.451 4.144 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C UNK A 0 1.893 3.529 2.023 0.00 0.00 +0.159 C BRANCH 85 87 ATOM 86 C UNK A 0 1.090 5.574 0.738 0.00 0.00 +0.229 C ATOM 87 N UNK A 0 1.174 4.206 0.919 0.00 0.00 -0.303 N ATOM 88 H UNK A 0 0.486 3.670 0.397 0.00 0.00 +0.149 HD ATOM 89 O UNK A 0 1.579 6.371 1.532 0.00 0.00 -0.274 OA BRANCH 86 90 ATOM 90 C UNK A 0 0.295 6.012 -0.483 0.00 0.00 +0.204 C BRANCH 90 91 ATOM 91 N UNK A 0 0.799 5.544 -1.822 0.00 0.00 -0.171 NA BRANCH 91 92 ATOM 92 S UNK A 0 2.403 6.030 -2.215 0.00 0.00 +0.029 S ATOM 93 O UNK A 0 2.565 5.975 -3.649 0.00 0.00 -0.158 OA ATOM 94 O UNK A 0 2.713 7.221 -1.450 0.00 0.00 -0.158 OA ATOM 95 C UNK A 0 3.345 4.674 -1.567 0.00 0.00 +0.215 C ENDBRANCH 91 92 BRANCH 91 96 ATOM 96 C UNK A 0 -0.205 5.864 -2.901 0.00 0.00 +0.132 C BRANCH 96 97 ATOM 97 C UNK A 0 -0.811 4.552 -3.466 0.00 0.00 +0.093 C BRANCH 97 99 ATOM 98 C UNK A 0 -3.228 5.181 -3.444 0.00 0.00 +0.236 C ATOM 99 N UNK A 0 -2.108 4.744 -4.144 0.00 0.00 -0.309 N ATOM 100 H UNK A 0 -2.343 4.005 -4.808 0.00 0.00 +0.149 HD ATOM 101 O UNK A 0 -3.143 5.840 -2.413 0.00 0.00 -0.274 OA BRANCH 98 102 ATOM 102 C UNK A 0 -4.579 4.877 -4.146 0.00 0.00 +0.187 C BRANCH 102 105 ATOM 103 C UNK A 0 -6.685 6.945 -4.714 0.00 0.00 +0.109 C ATOM 104 C UNK A 0 -6.678 6.142 -3.443 0.00 0.00 +0.211 C ATOM 105 N UNK A 0 -5.687 5.233 -3.259 0.00 0.00 -0.302 N ATOM 106 H UNK A 0 -5.698 4.806 -2.341 0.00 0.00 +0.150 HD ATOM 107 O UNK A 0 -7.560 6.243 -2.596 0.00 0.00 -0.276 OA ENDBRANCH 102 105 BRANCH 102 108 ATOM 108 C UNK A 0 -4.711 3.398 -4.597 0.00 0.00 +0.141 C ATOM 109 C UNK A 0 -4.546 2.389 -3.459 0.00 0.00 +0.040 C BRANCH 108 110 ATOM 110 O UNK A 0 -3.735 3.132 -5.605 0.00 0.00 -0.390 OA ATOM 111 H UNK A 0 -3.786 2.189 -5.857 0.00 0.00 +0.210 HD ENDBRANCH 108 110 ENDBRANCH 102 108 ENDBRANCH 98 102 ENDBRANCH 97 99 BRANCH 97 112 ATOM 112 C UNK A 0 0.206 3.886 -4.422 0.00 0.00 +0.058 C BRANCH 112 113 ATOM 113 C UNK A 0 -0.308 2.693 -5.208 0.00 0.00 -0.046 A ATOM 114 C UNK A 0 -0.861 1.576 -4.566 0.00 0.00 +0.004 A ATOM 115 C UNK A 0 -1.335 0.492 -5.303 0.00 0.00 +0.000 A ATOM 116 C UNK A 0 -1.253 0.508 -6.696 0.00 0.00 +0.000 A ATOM 117 C UNK A 0 -0.699 1.607 -7.345 0.00 0.00 +0.000 A ATOM 118 C UNK A 0 -0.230 2.695 -6.608 0.00 0.00 +0.004 A ENDBRANCH 112 113 ENDBRANCH 97 112 ENDBRANCH 96 97 ENDBRANCH 91 96 ENDBRANCH 90 91 ENDBRANCH 86 90 ENDBRANCH 85 87 BRANCH 85 119 ATOM 119 C UNK A 0 3.252 4.153 2.395 0.00 0.00 +0.043 C BRANCH 119 120 ATOM 120 C UNK A 0 4.103 3.345 3.382 0.00 0.00 +0.123 C BRANCH 120 121 ATOM 121 C UNK A 0 4.356 1.942 2.897 0.00 0.00 +0.305 C ATOM 122 O UNK A 0 5.264 1.636 2.132 0.00 0.00 -0.251 OA BRANCH 121 123 ATOM 123 O UNK A 0 3.453 1.044 3.346 0.00 0.00 -0.481 OA ATOM 124 H UNK A 0 2.786 1.420 3.973 0.00 0.00 +0.295 HD ENDBRANCH 121 123 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 85 119 ENDBRANCH 81 85 ENDBRANCH 80 82 BRANCH 80 125 ATOM 125 C UNK A 0 -0.272 4.945 5.802 0.00 0.00 +0.058 C BRANCH 125 126 ATOM 126 C UNK A 0 0.531 6.173 5.449 0.00 0.00 -0.046 A ATOM 127 C UNK A 0 1.802 6.325 6.032 0.00 0.00 +0.004 A ATOM 128 C UNK A 0 2.601 7.426 5.740 0.00 0.00 +0.000 A ATOM 129 C UNK A 0 2.135 8.399 4.862 0.00 0.00 +0.000 A ATOM 130 C UNK A 0 0.867 8.270 4.287 0.00 0.00 +0.000 A ATOM 131 C UNK A 0 0.058 7.176 4.595 0.00 0.00 +0.004 A ENDBRANCH 125 126 ENDBRANCH 80 125 ENDBRANCH 79 80 ENDBRANCH 1 79 TORSDOF 57