REMARK Name = BDB044157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 -0.834 0.873 -2.160 0.00 0.00 -0.310 N ATOM 2 H UNK A 0 -0.530 1.518 -1.435 0.00 0.00 +0.149 HD ATOM 3 C UNK A 0 -1.596 -0.213 -1.782 0.00 0.00 +0.234 C ATOM 4 O UNK A 0 -1.705 -1.227 -2.478 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 0 -2.312 -0.084 -0.430 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N UNK A 0 -3.308 -1.161 -0.409 0.00 0.00 -0.302 N ATOM 7 H UNK A 0 -3.026 -2.018 -0.874 0.00 0.00 +0.150 HD ATOM 8 C UNK A 0 -4.647 -0.948 -0.159 0.00 0.00 +0.234 C ATOM 9 O UNK A 0 -5.080 0.138 0.212 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 0 -5.528 -2.197 -0.398 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N UNK A 0 -6.838 -2.131 0.252 0.00 0.00 -0.302 N ATOM 12 H UNK A 0 -7.481 -1.398 -0.060 0.00 0.00 +0.150 HD ATOM 13 C UNK A 0 -6.936 -2.469 1.589 0.00 0.00 +0.234 C ATOM 14 O UNK A 0 -5.947 -2.777 2.260 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 0 -8.361 -2.661 2.160 0.00 0.00 +0.162 C ATOM 16 N UNK A 0 -9.469 -2.165 1.337 0.00 0.00 -0.288 N ATOM 17 C UNK A 0 -9.991 -0.905 1.569 0.00 0.00 +0.237 C ATOM 18 O UNK A 0 -9.486 -0.139 2.399 0.00 0.00 -0.274 OA ATOM 19 C UNK A 0 -10.182 -3.264 0.702 0.00 0.00 +0.109 C ATOM 20 C UNK A 0 -9.313 -4.487 0.935 0.00 0.00 +0.021 C ATOM 21 C UNK A 0 -8.640 -4.167 2.264 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C UNK A 0 -11.248 -0.475 0.766 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N UNK A 0 -11.811 0.700 1.447 0.00 0.00 -0.302 N ATOM 24 H UNK A 0 -11.108 1.388 1.703 0.00 0.00 +0.150 HD ATOM 25 C UNK A 0 -12.874 0.562 2.324 0.00 0.00 +0.231 C ATOM 26 O UNK A 0 -13.532 -0.471 2.396 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C UNK A 0 -13.096 1.816 3.204 0.00 0.00 +0.140 C ATOM 28 N UNK A 0 -14.493 1.916 3.690 0.00 0.00 -0.306 NA ATOM 29 H UNK A 0 -14.694 2.896 3.885 0.00 0.00 +0.123 HD ATOM 30 C UNK A 0 -14.498 1.189 4.964 0.00 0.00 +0.081 C ATOM 31 C UNK A 0 -13.191 1.595 5.614 0.00 0.00 +0.017 C ATOM 32 C UNK A 0 -12.218 1.753 4.454 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C UNK A 0 -10.957 -0.181 -0.708 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C UNK A 0 -9.843 0.776 -0.918 0.00 0.00 +0.061 A ATOM 35 N UNK A 0 -8.550 0.369 -0.695 0.00 0.00 -0.241 NA ATOM 36 C UNK A 0 -7.806 1.420 -0.958 0.00 0.00 +0.196 A ATOM 37 N UNK A 0 -8.563 2.483 -1.359 0.00 0.00 -0.351 N ATOM 38 H UNK A 0 -8.208 3.394 -1.614 0.00 0.00 +0.166 HD ATOM 39 C UNK A 0 -9.872 2.088 -1.336 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 40 ATOM 40 C UNK A 0 -5.615 -2.591 -1.886 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 0 -6.197 -1.572 -2.834 0.00 0.00 -0.045 A ATOM 42 C UNK A 0 -7.567 -1.565 -3.121 0.00 0.00 +0.004 A ATOM 43 C UNK A 0 -8.094 -0.642 -4.027 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -7.261 0.281 -4.653 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -5.897 0.287 -4.373 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -5.367 -0.638 -3.472 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 47 ATOM 47 C UNK A 0 -1.303 -0.224 0.712 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C UNK A 0 -1.782 0.424 1.962 0.00 0.00 +0.061 A ATOM 49 N UNK A 0 -1.286 1.650 2.347 0.00 0.00 -0.241 NA ATOM 50 C UNK A 0 -1.939 1.958 3.445 0.00 0.00 +0.196 A ATOM 51 N UNK A 0 -2.826 0.980 3.794 0.00 0.00 -0.351 N ATOM 52 H UNK A 0 -3.459 0.999 4.582 0.00 0.00 +0.166 HD ATOM 53 C UNK A 0 -2.727 -0.015 2.864 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 3 5 BRANCH 1 54 ATOM 54 C UNK A 0 -0.006 0.823 -3.374 0.00 0.00 +0.087 C BRANCH 54 55 ATOM 55 C UNK A 0 0.233 2.266 -3.866 0.00 0.00 +0.026 C BRANCH 55 56 ATOM 56 C UNK A 0 0.581 2.437 -5.358 0.00 0.00 -0.015 C ATOM 57 C UNK A 0 1.966 1.917 -5.735 0.00 0.00 +0.007 C ATOM 58 C UNK A 0 0.486 3.923 -5.728 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 59 ATOM 59 C UNK A 0 1.264 -0.028 -3.097 0.00 0.00 +0.103 C BRANCH 59 60 ATOM 60 N VAL A 1 2.219 0.644 -2.220 0.00 0.00 -0.304 NA ATOM 61 H VAL A 1 2.724 1.380 -2.721 0.00 0.00 +0.123 HD BRANCH 60 62 ATOM 62 CA VAL A 1 3.209 -0.228 -1.563 0.00 0.00 +0.143 C BRANCH 62 65 ATOM 63 N VAL A 1 4.529 0.220 0.480 0.00 0.00 -0.302 N ATOM 64 H VAL A 1 4.354 -0.766 0.647 0.00 0.00 +0.150 HD ATOM 65 C VAL A 1 4.174 0.699 -0.767 0.00 0.00 +0.231 C ATOM 66 O VAL A 1 4.621 1.746 -1.239 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 CA VAL A 1 5.716 0.748 1.162 0.00 0.00 +0.162 C BRANCH 67 68 ATOM 68 C VAL A 1 6.858 -0.202 0.753 0.00 0.00 +0.234 C ATOM 69 N VAL A 1 8.074 0.394 0.552 0.00 0.00 -0.302 N ATOM 70 H VAL A 1 8.178 1.403 0.617 0.00 0.00 +0.150 HD ATOM 71 O VAL A 1 6.682 -1.411 0.602 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 CA VAL A 1 9.229 -0.341 0.036 0.00 0.00 +0.165 C BRANCH 72 73 ATOM 73 C VAL A 1 10.491 0.498 0.310 0.00 0.00 +0.234 C ATOM 74 N LYS A 2 11.681 -0.144 0.070 0.00 0.00 -0.301 N ATOM 75 H LYS A 2 11.694 -1.073 -0.346 0.00 0.00 +0.150 HD ATOM 76 O VAL A 1 10.434 1.654 0.735 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 CA LYS A 2 12.964 0.537 0.164 0.00 0.00 +0.182 C BRANCH 77 78 ATOM 78 C LYS A 2 14.015 -0.274 -0.602 0.00 0.00 +0.325 C ATOM 79 O LYS A 2 13.901 -1.465 -0.863 0.00 0.00 -0.249 OA BRANCH 78 80 ATOM 80 OXT LYS A 2 15.108 0.442 -0.956 0.00 0.00 -0.479 OA ATOM 81 HXT LYS A 2 15.054 1.390 -0.726 0.00 0.00 +0.295 HD ENDBRANCH 78 80 ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 CB LYS A 2 13.408 0.785 1.612 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 CG LYS A 2 13.464 -0.485 2.473 0.00 0.00 +0.004 C BRANCH 83 84 ATOM 84 CD LYS A 2 13.917 -0.162 3.902 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 CE LYS A 2 14.008 -1.396 4.801 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 NZ LYS A 2 12.706 -2.019 4.997 0.00 0.00 -0.330 NA ATOM 87 HZ1 LYS A 2 12.067 -1.350 5.427 0.00 0.00 +0.118 HD ATOM 88 HZ2 LYS A 2 12.795 -2.793 5.656 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 77 82 ENDBRANCH 74 77 ENDBRANCH 72 73 BRANCH 72 89 ATOM 89 CB VAL A 1 9.091 -0.696 -1.452 0.00 0.00 +0.088 C BRANCH 89 90 ATOM 90 CG VAL A 1 9.134 0.493 -2.349 0.00 0.00 +0.061 A ATOM 91 ND1 VAL A 1 10.293 0.828 -3.009 0.00 0.00 -0.241 NA ATOM 92 CE1 VAL A 1 10.001 1.905 -3.702 0.00 0.00 +0.196 A ATOM 93 NE2 VAL A 1 8.706 2.289 -3.510 0.00 0.00 -0.351 N ATOM 94 HE2 VAL A 1 8.251 3.085 -3.933 0.00 0.00 +0.166 HD ATOM 95 CD2 VAL A 1 8.138 1.397 -2.645 0.00 0.00 +0.107 A ENDBRANCH 89 90 ENDBRANCH 72 89 ENDBRANCH 69 72 ENDBRANCH 67 68 BRANCH 67 96 ATOM 96 CB VAL A 1 5.492 0.861 2.687 0.00 0.00 +0.015 C ATOM 97 CG2 VAL A 1 5.223 -0.480 3.377 0.00 0.00 +0.010 C BRANCH 96 99 ATOM 98 CD1 VAL A 1 7.784 0.928 3.933 0.00 0.00 +0.004 C ATOM 99 CG1 VAL A 1 6.583 1.694 3.398 0.00 0.00 +0.002 C ENDBRANCH 96 99 ENDBRANCH 67 96 ENDBRANCH 63 67 ENDBRANCH 62 65 BRANCH 62 100 ATOM 100 CB VAL A 1 4.093 -1.179 -2.424 0.00 0.00 +0.009 C ATOM 101 CG2 VAL A 1 4.692 -0.522 -3.672 0.00 0.00 +0.009 C ATOM 102 CG1 VAL A 1 3.392 -2.486 -2.803 0.00 0.00 +0.009 C ENDBRANCH 62 100 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 54 59 ENDBRANCH 1 54 TORSDOF 38