REMARK Name = BDB048401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ASP A 1 -0.631 0.292 -0.894 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N ASP A 1 0.868 1.211 0.876 0.00 0.00 -0.302 N ATOM 3 H ASP A 1 1.323 1.680 0.103 0.00 0.00 +0.150 HD ATOM 4 C ASP A 1 -0.157 0.336 0.593 0.00 0.00 +0.234 C ATOM 5 O ASP A 1 -0.705 -0.350 1.456 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA ASP A 1 1.512 1.360 2.194 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N ASP A 1 3.464 0.207 1.187 0.00 0.00 -0.300 N ATOM 8 H ASP A 1 3.341 0.866 0.427 0.00 0.00 +0.150 HD ATOM 9 C ASP A 1 2.738 0.425 2.347 0.00 0.00 +0.234 C ATOM 10 O ASP A 1 3.146 0.043 3.442 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA ASP A 1 4.854 -0.237 1.313 0.00 0.00 +0.187 C BRANCH 11 12 ATOM 12 C ASP A 1 5.687 1.017 1.684 0.00 0.00 +0.236 C ATOM 13 N ASP A 1 6.811 0.777 2.448 0.00 0.00 -0.305 N ATOM 14 H ASP A 1 6.868 -0.105 2.947 0.00 0.00 +0.149 HD ATOM 15 O ASP A 1 5.381 2.149 1.300 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA ASP A 1 7.554 1.895 3.024 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 C ASP A 1 8.809 2.307 2.242 0.00 0.00 +0.231 C ATOM 18 N GLU A 2 9.129 1.482 1.186 0.00 0.00 -0.303 N ATOM 19 H GLU A 2 8.340 0.965 0.809 0.00 0.00 +0.149 HD ATOM 20 O ASP A 1 9.507 3.254 2.593 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA GLU A 2 10.226 1.805 0.280 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C GLU A 2 9.847 1.305 -1.132 0.00 0.00 +0.234 C ATOM 23 N PHE A 3 9.800 -0.071 -1.274 0.00 0.00 -0.301 N ATOM 24 H PHE A 3 10.244 -0.619 -0.544 0.00 0.00 +0.150 HD ATOM 25 O GLU A 2 9.562 2.063 -2.056 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA PHE A 3 9.778 -0.654 -2.619 0.00 0.00 +0.186 C BRANCH 26 27 ATOM 27 C PHE A 3 8.358 -0.626 -3.191 0.00 0.00 +0.326 C ATOM 28 O PHE A 3 7.307 -0.700 -2.571 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 OXT PHE A 3 8.346 -0.574 -4.543 0.00 0.00 -0.479 OA ATOM 30 HXT PHE A 3 7.403 -0.508 -4.793 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 CB PHE A 3 10.289 -2.104 -2.632 0.00 0.00 +0.069 C BRANCH 31 32 ATOM 32 CG PHE A 3 11.732 -2.198 -2.180 0.00 0.00 -0.045 A ATOM 33 CD2 PHE A 3 12.050 -2.662 -0.894 0.00 0.00 +0.004 A ATOM 34 CE2 PHE A 3 13.376 -2.668 -0.459 0.00 0.00 +0.000 A ATOM 35 CZ PHE A 3 14.391 -2.226 -1.304 0.00 0.00 +0.000 A ATOM 36 CE1 PHE A 3 14.091 -1.795 -2.595 0.00 0.00 +0.000 A ATOM 37 CD1 PHE A 3 12.766 -1.775 -3.031 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 38 ATOM 38 CB GLU A 2 11.553 1.170 0.742 0.00 0.00 +0.043 C BRANCH 38 39 ATOM 39 CG GLU A 2 12.265 1.954 1.847 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 CD GLU A 2 13.558 1.282 2.222 0.00 0.00 +0.305 C ATOM 41 OE1 GLU A 2 13.874 0.127 2.005 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 OE2 GLU A 2 14.386 2.105 2.895 0.00 0.00 -0.481 OA ATOM 43 HE2 GLU A 2 15.163 1.547 3.098 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 21 38 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 45 ATOM 44 CG2 ASP A 1 4.806 -2.227 -0.267 0.00 0.00 +0.040 C ATOM 45 CB ASP A 1 5.409 -0.855 0.017 0.00 0.00 +0.141 C BRANCH 45 46 ATOM 46 OG1 ASP A 1 5.119 -0.017 -1.106 0.00 0.00 -0.390 OA ATOM 47 HG1 ASP A 1 5.795 -0.238 -1.790 0.00 0.00 +0.210 HD ENDBRANCH 45 46 ENDBRANCH 11 45 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 48 ATOM 48 CB ASP A 1 0.594 1.245 3.422 0.00 0.00 +0.043 C BRANCH 48 49 ATOM 49 CG ASP A 1 -0.642 2.143 3.373 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 CD ASP A 1 -1.831 1.514 4.061 0.00 0.00 +0.305 C ATOM 51 OE1 ASP A 1 -2.349 1.973 5.070 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 OE2 ASP A 1 -2.308 0.418 3.430 0.00 0.00 -0.481 OA ATOM 53 HE2 ASP A 1 -1.732 0.088 2.692 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 6 48 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 54 ATOM 54 N ASP A 1 -1.640 -0.780 -0.982 0.00 0.00 -0.302 N ATOM 55 H ASP A 1 -1.260 -1.685 -0.728 0.00 0.00 +0.150 HD ATOM 56 C ASP A 1 -2.960 -0.592 -0.599 0.00 0.00 +0.234 C ATOM 57 O ASP A 1 -3.512 0.508 -0.627 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 CA ASP A 1 -3.704 -1.883 -0.199 0.00 0.00 +0.169 C BRANCH 58 59 ATOM 59 N ASP A 1 -4.737 -1.570 0.772 0.00 0.00 -0.303 N ATOM 60 H ASP A 1 -5.207 -0.668 0.695 0.00 0.00 +0.149 HD ATOM 61 C UNK A 0 -5.326 -2.539 1.538 0.00 0.00 +0.215 C ATOM 62 O UNK A 0 -4.953 -3.709 1.505 0.00 0.00 -0.276 OA BRANCH 61 63 ATOM 63 C UNK A 0 -6.492 -2.059 2.374 0.00 0.00 +0.114 C BRANCH 63 64 ATOM 64 C UNK A 0 -7.760 -2.007 1.537 0.00 0.00 +0.113 C BRANCH 64 65 ATOM 65 N UNK A 0 -7.762 -0.881 0.619 0.00 0.00 -0.311 N ATOM 66 H UNK A 0 -7.335 -1.001 -0.303 0.00 0.00 +0.149 HD ATOM 67 C UNK A 0 -8.586 0.210 0.805 0.00 0.00 +0.244 C ATOM 68 O UNK A 0 -9.254 0.435 1.805 0.00 0.00 -0.270 OA BRANCH 67 69 ATOM 69 C UNK A 0 -8.610 1.139 -0.346 0.00 0.00 +0.041 A ATOM 70 C UNK A 0 -9.665 1.141 -1.281 0.00 0.00 -0.021 A ATOM 71 C UNK A 0 -9.586 2.045 -2.361 0.00 0.00 +0.033 A ATOM 72 C UNK A 0 -8.495 2.918 -2.513 0.00 0.00 +0.075 A ATOM 73 C UNK A 0 -7.453 2.873 -1.579 0.00 0.00 +0.029 A ATOM 74 C UNK A 0 -7.516 1.999 -0.494 0.00 0.00 +0.015 A BRANCH 70 75 ATOM 75 C UNK A 0 -10.879 0.214 -1.207 0.00 0.00 +0.087 C ATOM 76 C UNK A 0 -10.519 -1.256 -1.267 0.00 0.00 +0.007 A ATOM 77 C UNK A 0 -11.062 -2.143 -0.332 0.00 0.00 +0.136 A ATOM 78 C UNK A 0 -10.752 -3.505 -0.383 0.00 0.00 +0.092 A ATOM 79 C UNK A 0 -9.914 -3.986 -1.383 0.00 0.00 +0.120 A ATOM 80 C UNK A 0 -9.370 -3.126 -2.334 0.00 0.00 +0.046 A ATOM 81 O UNK A 0 -11.922 -1.772 0.667 0.00 0.00 -0.455 OA ATOM 82 C UNK A 0 -12.315 -0.458 0.759 0.00 0.00 +0.136 A ATOM 83 C UNK A 0 -13.244 -0.179 1.762 0.00 0.00 +0.092 A ATOM 84 C UNK A 0 -13.723 1.113 1.917 0.00 0.00 +0.120 A ATOM 85 C UNK A 0 -13.280 2.136 1.087 0.00 0.00 +0.046 A ATOM 86 C UNK A 0 -12.351 1.855 0.084 0.00 0.00 +0.012 A ATOM 87 C UNK A 0 -9.677 -1.765 -2.277 0.00 0.00 +0.012 A ATOM 88 C UNK A 0 -11.851 0.552 -0.092 0.00 0.00 +0.007 A BRANCH 79 89 ATOM 89 O UNK A 0 -9.652 -5.324 -1.415 0.00 0.00 -0.507 OA ATOM 90 H UNK A 0 -9.181 -5.523 -2.246 0.00 0.00 +0.292 HD ENDBRANCH 79 89 BRANCH 84 91 ATOM 91 O UNK A 0 -14.639 1.343 2.901 0.00 0.00 -0.507 OA ATOM 92 H UNK A 0 -14.922 2.271 2.849 0.00 0.00 +0.292 HD ENDBRANCH 84 91 ENDBRANCH 70 75 BRANCH 72 93 ATOM 93 N UNK A 0 -8.407 3.770 -3.624 0.00 0.00 -0.197 NA ATOM 94 C UNK A 0 -9.034 4.754 -3.483 0.00 0.00 +0.041 C ATOM 95 S UNK A 0 -10.022 6.243 -3.276 0.00 0.00 +0.021 S ENDBRANCH 72 93 ENDBRANCH 67 69 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 58 59 BRANCH 58 96 ATOM 96 CB ASP A 1 -4.194 -2.642 -1.433 0.00 0.00 +0.152 C BRANCH 96 97 ATOM 97 CG ASP A 1 -5.407 -2.029 -2.079 0.00 0.00 +0.307 C ATOM 98 OD1 ASP A 1 -6.012 -1.044 -1.676 0.00 0.00 -0.251 OA BRANCH 97 99 ATOM 99 OD2 ASP A 1 -5.802 -2.702 -3.185 0.00 0.00 -0.481 OA ATOM 100 HD2 ASP A 1 -5.230 -3.472 -3.394 0.00 0.00 +0.295 HD ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 58 96 ENDBRANCH 56 58 ENDBRANCH 1 54 BRANCH 1 101 ATOM 101 CB ASP A 1 -1.065 1.679 -1.373 0.00 0.00 +0.043 C BRANCH 101 102 ATOM 102 CG ASP A 1 -1.738 1.688 -2.744 0.00 0.00 +0.123 C BRANCH 102 103 ATOM 103 CD ASP A 1 -2.699 2.844 -2.838 0.00 0.00 +0.305 C ATOM 104 OE1 ASP A 1 -2.495 3.829 -3.533 0.00 0.00 -0.251 OA BRANCH 103 105 ATOM 105 OE2 ASP A 1 -3.793 2.706 -2.060 0.00 0.00 -0.481 OA ATOM 106 HE2 ASP A 1 -3.812 1.860 -1.535 0.00 0.00 +0.295 HD ENDBRANCH 103 105 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 1 101 TORSDOF 42