REMARK Name = BDB050050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -4.077 5.968 0.808 0.00 0.00 +0.169 C ATOM 2 C UNK A 1 -4.354 6.278 -0.676 0.00 0.00 +0.235 C ATOM 3 O UNK A 1 -3.571 6.944 -1.356 0.00 0.00 -0.274 OA ATOM 4 N UNK A 2 -5.528 5.904 -1.257 0.00 0.00 -0.301 N ATOM 5 H UNK A 2 -5.588 6.250 -2.213 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 -6.838 5.720 -0.612 0.00 0.00 +0.184 C ATOM 7 C UNK A 2 -7.707 4.998 -1.648 0.00 0.00 +0.236 C ATOM 8 O UNK A 2 -8.297 5.617 -2.542 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 -7.737 3.634 -1.702 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 -8.301 3.291 -2.473 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -7.403 2.671 -0.646 0.00 0.00 +0.163 C ATOM 12 C UNK A 2 -6.569 1.544 -1.291 0.00 0.00 +0.237 C ATOM 13 O UNK A 2 -5.525 1.760 -1.910 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -7.088 0.273 -1.127 0.00 0.00 -0.288 N ATOM 15 C UNK A 2 -6.147 -0.822 -0.648 0.00 0.00 +0.163 C ATOM 16 C UNK A 2 -7.095 -1.757 -1.410 0.00 0.00 +0.051 C ATOM 17 C UNK A 2 -6.048 -0.838 0.914 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -6.335 0.138 1.617 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -5.566 -1.948 1.569 0.00 0.00 -0.302 N ATOM 20 H UNK A 2 -5.588 -1.788 2.570 0.00 0.00 +0.150 HD ATOM 21 C UNK A 2 -4.467 -2.812 1.103 0.00 0.00 +0.163 C ATOM 22 C UNK A 2 -4.909 -3.718 -0.059 0.00 0.00 +0.234 C ATOM 23 O UNK A 2 -6.016 -4.242 -0.133 0.00 0.00 -0.274 OA ATOM 24 N UNK A 2 -4.047 -3.829 -1.132 0.00 0.00 -0.302 N ATOM 25 H UNK A 2 -4.548 -4.223 -1.924 0.00 0.00 +0.150 HD ATOM 26 C UNK A 2 -2.712 -4.436 -1.008 0.00 0.00 +0.159 C ATOM 27 C UNK A 2 -1.856 -4.087 -2.254 0.00 0.00 +0.234 C ATOM 28 O UNK A 2 -1.675 -4.884 -3.176 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 -1.312 -2.839 -2.376 0.00 0.00 -0.302 N ATOM 30 H UNK A 2 -0.772 -2.704 -3.224 0.00 0.00 +0.150 HD ATOM 31 C UNK A 2 -1.425 -1.689 -1.482 0.00 0.00 +0.169 C ATOM 32 C UNK A 2 -0.643 -1.885 -0.167 0.00 0.00 +0.234 C ATOM 33 N UNK A 2 0.666 -2.229 -0.132 0.00 0.00 -0.310 N ATOM 34 H UNK A 2 1.026 -2.396 0.804 0.00 0.00 +0.149 HD ATOM 35 C UNK A 2 1.718 -2.219 -1.151 0.00 0.00 +0.084 C ATOM 36 C UNK A 2 2.682 -3.412 -0.921 0.00 0.00 +0.103 C ATOM 37 N UNK A 1 2.952 -3.659 0.509 0.00 0.00 -0.304 NA ATOM 38 H UNK A 1 2.969 -4.682 0.637 0.00 0.00 +0.123 HD ATOM 39 C UNK A 1 4.293 -3.195 0.972 0.00 0.00 +0.146 C ATOM 40 C UNK A 1 5.426 -4.027 0.329 0.00 0.00 +0.231 C ATOM 41 N UNK A 2 6.720 -3.626 0.433 0.00 0.00 -0.303 N ATOM 42 H UNK A 2 7.311 -4.212 -0.155 0.00 0.00 +0.149 HD ATOM 43 C UNK A 2 7.298 -2.315 0.752 0.00 0.00 +0.159 C ATOM 44 C UNK A 2 8.106 -1.869 -0.485 0.00 0.00 +0.234 C ATOM 45 N ASP A 3 8.526 -0.587 -0.630 0.00 0.00 -0.302 N ATOM 46 H ASP A 3 9.007 -0.439 -1.516 0.00 0.00 +0.150 HD ATOM 47 CA ASP A 3 8.250 0.648 0.143 0.00 0.00 +0.169 C ATOM 48 C ASP A 3 7.362 1.545 -0.765 0.00 0.00 +0.234 C ATOM 49 N LEU A 4 7.521 2.877 -0.996 0.00 0.00 -0.302 N ATOM 50 H LEU A 4 6.782 3.168 -1.632 0.00 0.00 +0.150 HD ATOM 51 CA LEU A 4 8.020 3.954 -0.129 0.00 0.00 +0.159 C ATOM 52 C LEU A 4 6.827 4.549 0.659 0.00 0.00 +0.234 C ATOM 53 N UNK A 5 5.863 5.326 0.106 0.00 0.00 -0.300 N ATOM 54 H UNK A 5 5.216 5.655 0.821 0.00 0.00 +0.150 HD ATOM 55 C UNK A 5 5.769 6.049 -1.171 0.00 0.00 +0.192 C ATOM 56 C UNK A 5 4.500 5.697 -1.953 0.00 0.00 +0.103 C ATOM 57 S UNK A 5 4.631 4.010 -2.632 0.00 0.00 -0.154 S ATOM 58 C UNK A 5 3.572 3.109 -1.448 0.00 0.00 +0.104 C ATOM 59 C UNK A 5 2.116 3.180 -1.830 0.00 0.00 -0.037 A ATOM 60 C UNK A 5 1.614 2.331 -2.826 0.00 0.00 +0.009 A ATOM 61 C UNK A 5 0.255 2.340 -3.173 0.00 0.00 -0.037 A ATOM 62 C UNK A 5 -0.291 1.380 -4.197 0.00 0.00 +0.104 C ATOM 63 S UNK A 5 -0.173 -0.371 -3.695 0.00 0.00 -0.154 S ATOM 64 C UNK A 5 -0.595 3.262 -2.545 0.00 0.00 +0.009 A ATOM 65 C UNK A 5 -0.107 4.154 -1.577 0.00 0.00 -0.037 A ATOM 66 C UNK A 5 -1.035 5.173 -0.959 0.00 0.00 +0.104 C ATOM 67 S UNK A 1 -1.497 4.724 0.741 0.00 0.00 -0.154 S ATOM 68 C UNK A 5 1.244 4.088 -1.211 0.00 0.00 +0.009 A ATOM 69 O LEU A 4 6.669 4.218 1.841 0.00 0.00 -0.274 OA ATOM 70 O ASP A 3 6.399 1.022 -1.343 0.00 0.00 -0.274 OA ATOM 71 O UNK A 2 8.468 -2.689 -1.334 0.00 0.00 -0.274 OA ATOM 72 O UNK A 1 5.206 -5.081 -0.275 0.00 0.00 -0.274 OA ATOM 73 C UNK A 2 2.457 -0.884 -1.091 0.00 0.00 +0.029 C ATOM 74 O UNK A 2 -1.234 -1.760 0.912 0.00 0.00 -0.274 OA ATOM 75 C UNK A 2 -1.155 -0.319 -2.141 0.00 0.00 +0.101 C ATOM 76 C UNK A 2 -7.417 -0.559 -2.299 0.00 0.00 +0.111 C ATOM 77 C UNK A 1 -2.583 6.163 1.163 0.00 0.00 +0.101 C ENDROOT BRANCH 1 80 ATOM 78 C UNK A 0 -4.937 2.947 2.908 0.00 0.00 +0.109 C ATOM 79 C UNK A 0 -4.814 4.402 2.556 0.00 0.00 +0.211 C ATOM 80 N UNK A 1 -4.545 4.642 1.229 0.00 0.00 -0.303 N ATOM 81 H UNK A 1 -4.195 3.861 0.680 0.00 0.00 +0.149 HD ATOM 82 O UNK A 0 -4.935 5.296 3.387 0.00 0.00 -0.276 OA ENDBRANCH 1 80 BRANCH 55 83 ATOM 83 C UNK A 5 5.730 7.551 -0.870 0.00 0.00 +0.326 C ATOM 84 O UNK A 5 5.239 8.025 0.147 0.00 0.00 -0.249 OA BRANCH 83 85 ATOM 85 O UNK A 5 6.269 8.326 -1.838 0.00 0.00 -0.479 OA ATOM 86 H UNK A 5 6.673 7.863 -2.593 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 55 83 BRANCH 11 87 ATOM 87 C UNK A 2 -8.682 2.215 0.092 0.00 0.00 +0.067 C BRANCH 87 88 ATOM 88 C UNK A 2 -9.269 3.321 0.944 0.00 0.00 -0.045 A ATOM 89 C UNK A 2 -10.293 4.143 0.458 0.00 0.00 +0.004 A ATOM 90 C UNK A 2 -10.770 5.204 1.230 0.00 0.00 +0.000 A ATOM 91 C UNK A 2 -10.225 5.452 2.489 0.00 0.00 +0.000 A ATOM 92 C UNK A 2 -9.218 4.630 2.986 0.00 0.00 +0.000 A ATOM 93 C UNK A 2 -8.747 3.564 2.221 0.00 0.00 +0.004 A ENDBRANCH 87 88 ENDBRANCH 11 87 BRANCH 51 94 ATOM 94 CB LEU A 4 8.910 4.923 -0.921 0.00 0.00 +0.034 C BRANCH 94 95 ATOM 95 CG LEU A 4 9.322 6.207 -0.176 0.00 0.00 -0.015 C ATOM 96 CD2 LEU A 4 10.184 5.909 1.053 0.00 0.00 +0.007 C ATOM 97 CD1 LEU A 4 10.078 7.141 -1.125 0.00 0.00 +0.007 C ENDBRANCH 94 95 ENDBRANCH 51 94 BRANCH 26 98 ATOM 98 C UNK A 2 -2.813 -5.972 -0.800 0.00 0.00 +0.032 C BRANCH 98 99 ATOM 99 C UNK A 2 -3.799 -6.686 -1.739 0.00 0.00 +0.004 C BRANCH 99 100 ATOM 100 C UNK A 2 -3.892 -8.194 -1.509 0.00 0.00 +0.021 C BRANCH 100 101 ATOM 101 C UNK A 2 -2.672 -8.961 -2.022 0.00 0.00 +0.115 C BRANCH 101 102 ATOM 102 N UNK A 2 -2.967 -10.391 -2.082 0.00 0.00 -0.356 N ATOM 103 H UNK A 2 -3.180 -10.761 -1.158 0.00 0.00 +0.162 HD BRANCH 102 104 ATOM 104 C UNK A 2 -3.861 -10.903 -2.958 0.00 0.00 +0.188 C ATOM 105 N UNK A 2 -4.783 -11.706 -2.564 0.00 0.00 -0.269 NA ATOM 106 H UNK A 2 -5.382 -11.952 -3.349 0.00 0.00 +0.190 HD BRANCH 104 107 ATOM 107 N UNK A 2 -3.707 -10.509 -4.237 0.00 0.00 -0.370 N ATOM 108 H UNK A 2 -4.168 -11.093 -4.921 0.00 0.00 +0.159 HD ATOM 109 H UNK A 2 -2.735 -10.354 -4.480 0.00 0.00 +0.159 HD ENDBRANCH 104 107 ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 26 98 BRANCH 47 110 ATOM 110 CB ASP A 3 9.569 1.141 0.722 0.00 0.00 +0.152 C BRANCH 110 111 ATOM 111 CG ASP A 3 10.508 1.797 -0.246 0.00 0.00 +0.307 C ATOM 112 OD1 ASP A 3 11.327 2.643 0.081 0.00 0.00 -0.251 OA BRANCH 111 113 ATOM 113 OD2 ASP A 3 10.443 1.343 -1.507 0.00 0.00 -0.481 OA ATOM 114 HD2 ASP A 3 11.176 1.812 -1.967 0.00 0.00 +0.295 HD ENDBRANCH 111 113 ENDBRANCH 110 111 ENDBRANCH 47 110 BRANCH 6 115 ATOM 115 C UNK A 2 -7.481 7.074 -0.253 0.00 0.00 +0.187 C BRANCH 115 116 ATOM 116 O UNK A 2 -7.512 7.973 -1.362 0.00 0.00 -0.393 OA ATOM 117 H UNK A 2 -7.988 7.513 -2.084 0.00 0.00 +0.209 HD ENDBRANCH 115 116 ENDBRANCH 6 115 BRANCH 43 118 ATOM 118 C UNK A 2 8.199 -2.376 2.003 0.00 0.00 +0.041 C BRANCH 118 119 ATOM 119 C UNK A 2 9.267 -3.478 1.986 0.00 0.00 +0.098 C BRANCH 119 120 ATOM 120 C UNK A 2 8.716 -4.846 2.336 0.00 0.00 +0.211 C ATOM 121 O UNK A 2 7.686 -5.033 2.974 0.00 0.00 -0.276 OA ATOM 122 N UNK A 2 9.492 -5.892 1.937 0.00 0.00 -0.329 N ATOM 123 H UNK A 2 9.135 -6.824 2.119 0.00 0.00 +0.145 HD ATOM 124 H UNK A 2 10.161 -5.804 1.185 0.00 0.00 +0.145 HD ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 43 118 BRANCH 21 125 ATOM 125 C UNK A 2 -3.812 -3.619 2.247 0.00 0.00 +0.067 C BRANCH 125 126 ATOM 126 C UNK A 2 -4.758 -4.133 3.310 0.00 0.00 -0.045 A ATOM 127 C UNK A 2 -5.578 -5.243 3.074 0.00 0.00 +0.007 A ATOM 128 C UNK A 2 -6.467 -5.686 4.057 0.00 0.00 +0.045 A ATOM 129 C UNK A 2 -6.537 -5.016 5.276 0.00 0.00 +0.117 A ATOM 130 C UNK A 2 -5.725 -3.919 5.533 0.00 0.00 +0.045 A ATOM 131 C UNK A 2 -4.831 -3.484 4.554 0.00 0.00 +0.007 A BRANCH 129 132 ATOM 132 O UNK A 2 -7.401 -5.402 6.255 0.00 0.00 -0.507 OA ATOM 133 H UNK A 2 -7.870 -6.199 5.951 0.00 0.00 +0.292 HD ENDBRANCH 129 132 ENDBRANCH 125 126 ENDBRANCH 21 125 BRANCH 39 134 ATOM 134 C UNK A 1 4.365 -3.281 2.516 0.00 0.00 +0.083 C BRANCH 134 135 ATOM 135 C UNK A 1 4.059 -4.633 3.076 0.00 0.00 +0.037 A ATOM 136 N UNK A 1 5.018 -5.588 3.316 0.00 0.00 -0.348 N ATOM 137 H UNK A 1 6.020 -5.497 3.161 0.00 0.00 +0.166 HD ATOM 138 C UNK A 1 4.383 -6.697 3.799 0.00 0.00 +0.196 A ATOM 139 N UNK A 1 3.087 -6.510 3.897 0.00 0.00 -0.244 NA ATOM 140 C UNK A 1 2.874 -5.226 3.462 0.00 0.00 +0.133 A ENDBRANCH 134 135 ENDBRANCH 39 134 TORSDOF 27