REMARK Name = BDB044365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 -1.613 2.511 -3.306 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N PRO A 1 -2.576 4.616 -2.252 0.00 0.00 -0.302 N ATOM 3 H PRO A 1 -2.703 5.605 -2.454 0.00 0.00 +0.150 HD ATOM 4 C PRO A 1 -1.781 4.043 -3.205 0.00 0.00 +0.234 C ATOM 5 O PRO A 1 -1.292 4.786 -4.063 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA PRO A 1 -2.701 4.300 -0.817 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 N PRO A 1 -4.546 4.304 0.947 0.00 0.00 -0.302 N ATOM 8 H PRO A 1 -5.524 4.544 1.076 0.00 0.00 +0.150 HD ATOM 9 C PRO A 1 -4.128 4.626 -0.312 0.00 0.00 +0.234 C ATOM 10 O PRO A 1 -4.953 5.196 -1.030 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA PRO A 1 -3.918 3.582 2.068 0.00 0.00 +0.161 C BRANCH 11 12 ATOM 12 C PRO A 1 -4.470 2.144 2.237 0.00 0.00 +0.234 C ATOM 13 N PRO A 1 -4.786 1.520 1.056 0.00 0.00 -0.302 N ATOM 14 H PRO A 1 -4.708 2.033 0.188 0.00 0.00 +0.150 HD ATOM 15 O PRO A 1 -4.482 1.551 3.315 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA PRO A 1 -4.990 0.071 0.958 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 C PRO A 1 -4.283 -0.320 -0.357 0.00 0.00 +0.234 C ATOM 18 N LYS A 2 -4.282 -1.648 -0.701 0.00 0.00 -0.301 N ATOM 19 H LYS A 2 -4.927 -2.271 -0.230 0.00 0.00 +0.150 HD ATOM 20 O PRO A 1 -3.705 0.537 -1.033 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA LYS A 2 -3.773 -2.088 -2.005 0.00 0.00 +0.182 C BRANCH 21 22 ATOM 22 C LYS A 2 -4.876 -2.055 -3.077 0.00 0.00 +0.325 C ATOM 23 O LYS A 2 -4.770 -2.408 -4.241 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 OXT LYS A 2 -6.072 -1.600 -2.638 0.00 0.00 -0.479 OA ATOM 25 HXT LYS A 2 -6.615 -1.597 -3.454 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 26 ATOM 26 CB LYS A 2 -3.182 -3.500 -1.868 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 CG LYS A 2 -2.186 -3.833 -2.982 0.00 0.00 +0.004 C BRANCH 27 28 ATOM 28 CD LYS A 2 -1.561 -5.215 -2.772 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 CE LYS A 2 -0.678 -5.663 -3.940 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 NZ LYS A 2 0.528 -4.849 -4.078 0.00 0.00 -0.330 NA ATOM 31 HZ1 LYS A 2 1.041 -5.180 -4.897 0.00 0.00 +0.118 HD ATOM 32 HZ2 LYS A 2 0.269 -3.885 -4.290 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 33 ATOM 33 CB PRO A 1 -6.490 -0.244 0.995 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 CG PRO A 1 -6.831 -1.687 1.282 0.00 0.00 -0.045 A ATOM 35 CD2 PRO A 1 -6.399 -2.300 2.468 0.00 0.00 +0.007 A ATOM 36 CE2 PRO A 1 -6.714 -3.634 2.725 0.00 0.00 +0.045 A ATOM 37 CZ PRO A 1 -7.467 -4.355 1.807 0.00 0.00 +0.117 A ATOM 38 CE1 PRO A 1 -7.912 -3.765 0.629 0.00 0.00 +0.045 A ATOM 39 CD1 PRO A 1 -7.598 -2.429 0.372 0.00 0.00 +0.007 A BRANCH 37 40 ATOM 40 OH PRO A 1 -7.755 -5.653 2.105 0.00 0.00 -0.507 OA ATOM 41 HH PRO A 1 -8.325 -6.014 1.409 0.00 0.00 +0.292 HD ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 16 33 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 43 ATOM 42 CG1 PRO A 1 -3.160 5.633 3.405 0.00 0.00 +0.009 C ATOM 43 CB PRO A 1 -4.014 4.363 3.406 0.00 0.00 +0.012 C ATOM 44 CG2 PRO A 1 -5.459 4.715 3.788 0.00 0.00 +0.009 C ENDBRANCH 11 43 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 45 ATOM 45 CB PRO A 1 -1.588 5.035 -0.034 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 CG PRO A 1 -1.414 6.513 -0.323 0.00 0.00 -0.045 A ATOM 47 CD2 PRO A 1 -2.453 7.437 -0.137 0.00 0.00 +0.004 A ATOM 48 CE2 PRO A 1 -2.260 8.791 -0.426 0.00 0.00 +0.000 A ATOM 49 CZ PRO A 1 -1.028 9.241 -0.891 0.00 0.00 +0.000 A ATOM 50 CE1 PRO A 1 0.019 8.338 -1.058 0.00 0.00 +0.000 A ATOM 51 CD1 PRO A 1 -0.173 6.984 -0.779 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 6 45 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 52 ATOM 52 N PRO A 1 -1.001 1.934 -2.100 0.00 0.00 -0.302 N ATOM 53 H PRO A 1 -0.481 2.576 -1.521 0.00 0.00 +0.150 HD ATOM 54 C PRO A 1 -0.569 0.623 -2.103 0.00 0.00 +0.234 C ATOM 55 O PRO A 1 -0.674 -0.100 -3.097 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 CA PRO A 1 -0.028 0.031 -0.776 0.00 0.00 +0.159 C BRANCH 56 57 ATOM 57 N PRO A 1 0.942 -0.992 -1.182 0.00 0.00 -0.302 N ATOM 58 H PRO A 1 0.931 -1.266 -2.164 0.00 0.00 +0.150 HD ATOM 59 C PRO A 1 1.407 -1.944 -0.294 0.00 0.00 +0.234 C ATOM 60 O PRO A 1 1.083 -1.932 0.887 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 CA PRO A 1 2.271 -3.054 -0.936 0.00 0.00 +0.163 C BRANCH 61 62 ATOM 62 N PRO A 1 3.020 -2.640 -2.144 0.00 0.00 -0.302 N ATOM 63 H PRO A 1 3.099 -3.387 -2.829 0.00 0.00 +0.150 HD ATOM 64 C PRO A 1 4.159 -1.864 -2.172 0.00 0.00 +0.234 C ATOM 65 O PRO A 1 5.013 -2.121 -3.026 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 CA PRO A 1 4.231 -0.609 -1.273 0.00 0.00 +0.162 C ATOM 67 N PRO A 1 5.606 -0.153 -1.062 0.00 0.00 -0.288 N ATOM 68 C PRO A 1 6.419 -0.795 -0.159 0.00 0.00 +0.237 C ATOM 69 O PRO A 1 6.056 -1.846 0.381 0.00 0.00 -0.274 OA ATOM 70 CD PRO A 1 5.841 1.152 -1.665 0.00 0.00 +0.109 C ATOM 71 CG PRO A 1 4.704 1.316 -2.652 0.00 0.00 +0.021 C ATOM 72 CB PRO A 1 3.555 0.571 -1.979 0.00 0.00 +0.033 C BRANCH 68 73 ATOM 73 CA PRO A 1 7.814 -0.205 0.123 0.00 0.00 +0.165 C BRANCH 73 74 ATOM 74 N PRO A 1 7.958 -0.215 1.575 0.00 0.00 -0.302 N ATOM 75 H PRO A 1 7.895 -1.117 2.043 0.00 0.00 +0.150 HD ATOM 76 C PRO A 1 7.475 0.845 2.321 0.00 0.00 +0.231 C ATOM 77 O PRO A 1 7.187 1.936 1.835 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 CA PRO A 1 7.264 0.493 3.805 0.00 0.00 +0.140 C ATOM 79 N PRO A 1 8.358 -0.377 4.308 0.00 0.00 -0.306 NA ATOM 80 H PRO A 1 9.240 0.019 3.977 0.00 0.00 +0.123 HD ATOM 81 CD PRO A 1 8.294 -0.206 5.763 0.00 0.00 +0.081 C ATOM 82 CG PRO A 1 8.037 1.277 5.958 0.00 0.00 +0.017 C ATOM 83 CB PRO A 1 7.242 1.704 4.731 0.00 0.00 +0.029 C ENDBRANCH 76 78 ENDBRANCH 73 74 BRANCH 73 84 ATOM 84 CB PRO A 1 8.870 -1.084 -0.568 0.00 0.00 +0.086 C BRANCH 84 85 ATOM 85 CG PRO A 1 8.868 -0.938 -2.053 0.00 0.00 +0.038 A ATOM 86 ND1 PRO A 1 7.980 -1.580 -2.885 0.00 0.00 -0.348 N ATOM 87 HD1 PRO A 1 7.209 -2.182 -2.621 0.00 0.00 +0.166 HD ATOM 88 CE1 PRO A 1 8.255 -1.184 -4.163 0.00 0.00 +0.196 A ATOM 89 NE2 PRO A 1 9.238 -0.310 -4.199 0.00 0.00 -0.244 NA ATOM 90 CD2 PRO A 1 9.635 -0.159 -2.898 0.00 0.00 +0.133 A ENDBRANCH 84 85 ENDBRANCH 73 84 ENDBRANCH 68 73 ENDBRANCH 64 66 ENDBRANCH 61 62 BRANCH 61 91 ATOM 91 CB PRO A 1 3.174 -3.757 0.099 0.00 0.00 +0.067 C BRANCH 91 92 ATOM 92 CG PRO A 1 2.482 -4.907 0.803 0.00 0.00 -0.045 A ATOM 93 CD2 PRO A 1 1.960 -4.744 2.092 0.00 0.00 +0.004 A ATOM 94 CE2 PRO A 1 1.312 -5.801 2.729 0.00 0.00 +0.000 A ATOM 95 CZ PRO A 1 1.179 -7.030 2.086 0.00 0.00 +0.000 A ATOM 96 CE1 PRO A 1 1.691 -7.203 0.802 0.00 0.00 +0.000 A ATOM 97 CD1 PRO A 1 2.342 -6.147 0.163 0.00 0.00 +0.004 A ENDBRANCH 91 92 ENDBRANCH 61 91 ENDBRANCH 59 61 ENDBRANCH 56 57 BRANCH 56 98 ATOM 98 CB PRO A 1 0.589 1.026 0.225 0.00 0.00 +0.033 C BRANCH 98 99 ATOM 99 CG PRO A 1 -0.459 1.549 1.219 0.00 0.00 +0.023 C BRANCH 99 100 ATOM 100 CD PRO A 1 0.139 2.439 2.316 0.00 0.00 +0.115 C BRANCH 100 101 ATOM 101 NE PRO A 1 0.830 1.663 3.328 0.00 0.00 -0.356 N ATOM 102 HE PRO A 1 1.661 1.192 2.976 0.00 0.00 +0.162 HD BRANCH 101 103 ATOM 103 CZ PRO A 1 0.197 0.816 4.172 0.00 0.00 +0.188 C ATOM 104 NH1 PRO A 1 0.714 -0.327 4.433 0.00 0.00 -0.269 NA ATOM 105 HH1 PRO A 1 0.093 -0.853 5.051 0.00 0.00 +0.190 HD BRANCH 103 106 ATOM 106 NH2 PRO A 1 -0.965 1.255 4.686 0.00 0.00 -0.370 N ATOM 107 HH21 PRO A 1 -0.905 2.217 4.990 0.00 0.00 +0.159 HD ATOM 108 HH22 PRO A 1 -1.347 0.677 5.423 0.00 0.00 +0.159 HD ENDBRANCH 103 106 ENDBRANCH 101 103 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 56 98 ENDBRANCH 54 56 ENDBRANCH 1 52 BRANCH 1 109 ATOM 109 CB PRO A 1 -2.981 1.878 -3.641 0.00 0.00 +0.067 C BRANCH 109 110 ATOM 110 CG PRO A 1 -3.417 2.084 -5.074 0.00 0.00 -0.045 A ATOM 111 CD2 PRO A 1 -3.059 1.150 -6.057 0.00 0.00 +0.004 A ATOM 112 CE2 PRO A 1 -3.484 1.315 -7.377 0.00 0.00 +0.000 A ATOM 113 CZ PRO A 1 -4.273 2.412 -7.721 0.00 0.00 +0.000 A ATOM 114 CE1 PRO A 1 -4.617 3.355 -6.756 0.00 0.00 +0.000 A ATOM 115 CD1 PRO A 1 -4.191 3.192 -5.436 0.00 0.00 +0.004 A ENDBRANCH 109 110 ENDBRANCH 1 109 TORSDOF 42