REMARK Name = BDB044315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PRO A 1 -0.178 -1.160 0.259 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N PRO A 1 -1.322 -0.805 1.102 0.00 0.00 -0.302 N ATOM 3 H PRO A 1 -1.281 0.100 1.564 0.00 0.00 +0.150 HD ATOM 4 C PRO A 1 -2.493 -1.518 1.058 0.00 0.00 +0.234 C ATOM 5 O PRO A 1 -2.599 -2.563 0.417 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA PRO A 1 -3.650 -0.943 1.890 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N PRO A 1 -4.895 -1.238 1.172 0.00 0.00 -0.302 N ATOM 8 H PRO A 1 -5.078 -2.215 0.956 0.00 0.00 +0.150 HD ATOM 9 C PRO A 1 -5.540 -0.272 0.434 0.00 0.00 +0.234 C ATOM 10 O PRO A 1 -5.175 0.907 0.412 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA PRO A 1 -6.779 -0.749 -0.348 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N PRO A 1 -7.589 0.441 -0.618 0.00 0.00 -0.302 N ATOM 13 H PRO A 1 -7.222 1.317 -0.259 0.00 0.00 +0.150 HD ATOM 14 C PRO A 1 -8.935 0.326 -0.887 0.00 0.00 +0.234 C ATOM 15 O PRO A 1 -9.466 -0.755 -1.140 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA PRO A 1 -9.696 1.670 -0.891 0.00 0.00 +0.162 C ATOM 17 N PRO A 1 -11.143 1.454 -0.889 0.00 0.00 -0.288 N ATOM 18 C PRO A 1 -11.748 1.048 0.286 0.00 0.00 +0.237 C ATOM 19 O PRO A 1 -11.067 0.891 1.306 0.00 0.00 -0.274 OA ATOM 20 CD PRO A 1 -11.684 1.586 -2.234 0.00 0.00 +0.109 C ATOM 21 CG PRO A 1 -10.481 1.856 -3.132 0.00 0.00 +0.021 C ATOM 22 CB PRO A 1 -9.442 2.440 -2.183 0.00 0.00 +0.033 C BRANCH 18 23 ATOM 23 CA PRO A 1 -13.276 0.828 0.348 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N PRO A 1 -13.943 2.122 0.130 0.00 0.00 -0.302 N ATOM 25 H PRO A 1 -13.570 2.710 -0.600 0.00 0.00 +0.150 HD ATOM 26 C PRO A 1 -14.665 2.742 1.129 0.00 0.00 +0.231 C ATOM 27 O PRO A 1 -14.976 2.151 2.164 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 CA PRO A 1 -14.963 4.231 0.884 0.00 0.00 +0.140 C ATOM 29 N PRO A 1 -16.159 4.658 1.631 0.00 0.00 -0.306 NA ATOM 30 H PRO A 1 -15.962 4.674 2.632 0.00 0.00 +0.123 HD ATOM 31 CD PRO A 1 -16.486 5.974 1.103 0.00 0.00 +0.081 C ATOM 32 CG PRO A 1 -16.270 5.813 -0.395 0.00 0.00 +0.017 C ATOM 33 CB PRO A 1 -15.350 4.602 -0.541 0.00 0.00 +0.029 C ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 CB PRO A 1 -13.772 -0.263 -0.607 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 CG PRO A 1 -15.002 -0.977 -0.145 0.00 0.00 +0.038 A ATOM 36 ND1 PRO A 1 -16.150 -0.346 0.283 0.00 0.00 -0.348 N ATOM 37 HD1 PRO A 1 -16.273 0.646 0.441 0.00 0.00 +0.166 HD ATOM 38 CE1 PRO A 1 -17.078 -1.312 0.538 0.00 0.00 +0.196 A ATOM 39 NE2 PRO A 1 -16.595 -2.516 0.332 0.00 0.00 -0.244 NA ATOM 40 CD2 PRO A 1 -15.305 -2.319 -0.087 0.00 0.00 +0.133 A ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 41 ATOM 41 CB PRO A 1 -6.374 -1.469 -1.644 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 CG PRO A 1 -6.206 -2.958 -1.449 0.00 0.00 -0.045 A ATOM 43 CD2 PRO A 1 -4.947 -3.559 -1.556 0.00 0.00 +0.004 A ATOM 44 CE2 PRO A 1 -4.797 -4.931 -1.347 0.00 0.00 +0.000 A ATOM 45 CZ PRO A 1 -5.909 -5.716 -1.039 0.00 0.00 +0.000 A ATOM 46 CE1 PRO A 1 -7.168 -5.133 -0.945 0.00 0.00 +0.000 A ATOM 47 CD1 PRO A 1 -7.318 -3.761 -1.151 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 11 41 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 48 ATOM 48 CB PRO A 1 -3.664 -1.581 3.286 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 CG PRO A 1 -2.662 -0.983 4.215 0.00 0.00 +0.038 A ATOM 50 ND1 PRO A 1 -1.709 -1.724 4.873 0.00 0.00 -0.348 N ATOM 51 HD1 PRO A 1 -1.551 -2.718 4.793 0.00 0.00 +0.166 HD ATOM 52 CE1 PRO A 1 -0.989 -0.865 5.654 0.00 0.00 +0.196 A ATOM 53 NE2 PRO A 1 -1.429 0.367 5.546 0.00 0.00 -0.244 NA ATOM 54 CD2 PRO A 1 -2.470 0.308 4.658 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 6 48 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 57 ATOM 55 N PRO A 1 2.254 -1.002 0.524 0.00 0.00 -0.302 N ATOM 56 H PRO A 1 2.300 -1.850 -0.040 0.00 0.00 +0.150 HD ATOM 57 C PRO A 1 1.049 -0.420 0.818 0.00 0.00 +0.234 C ATOM 58 O PRO A 1 0.951 0.626 1.458 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 CA PRO A 1 3.533 -0.439 0.934 0.00 0.00 +0.163 C BRANCH 59 62 ATOM 60 N PRO A 1 5.793 -0.354 -0.024 0.00 0.00 -0.302 N ATOM 61 H PRO A 1 5.861 0.566 0.403 0.00 0.00 +0.150 HD ATOM 62 C PRO A 1 4.631 -1.082 0.065 0.00 0.00 +0.234 C ATOM 63 O PRO A 1 4.483 -2.161 -0.503 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 CA PRO A 1 6.900 -0.740 -0.899 0.00 0.00 +0.161 C BRANCH 64 65 ATOM 65 C PRO A 1 8.115 0.089 -0.437 0.00 0.00 +0.234 C ATOM 66 N PRO A 1 9.345 -0.443 -0.732 0.00 0.00 -0.302 N ATOM 67 H PRO A 1 9.432 -1.308 -1.257 0.00 0.00 +0.150 HD ATOM 68 O PRO A 1 7.984 1.168 0.144 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA PRO A 1 10.583 0.289 -0.461 0.00 0.00 +0.163 C BRANCH 69 70 ATOM 70 C PRO A 1 11.642 -0.248 -1.444 0.00 0.00 +0.234 C ATOM 71 N LYS A 2 12.738 0.562 -1.631 0.00 0.00 -0.301 N ATOM 72 H LYS A 2 12.738 1.498 -1.227 0.00 0.00 +0.150 HD ATOM 73 O PRO A 1 11.505 -1.322 -2.028 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 CA LYS A 2 13.677 0.343 -2.730 0.00 0.00 +0.182 C BRANCH 74 75 ATOM 75 C LYS A 2 14.067 1.699 -3.333 0.00 0.00 +0.325 C ATOM 76 O LYS A 2 13.778 2.775 -2.821 0.00 0.00 -0.249 OA BRANCH 75 77 ATOM 77 OXT LYS A 2 14.734 1.619 -4.506 0.00 0.00 -0.479 OA ATOM 78 HXT LYS A 2 14.871 0.712 -4.843 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 74 75 BRANCH 74 79 ATOM 79 CB LYS A 2 14.875 -0.527 -2.333 0.00 0.00 +0.034 C BRANCH 79 80 ATOM 80 CG LYS A 2 15.621 -0.172 -1.039 0.00 0.00 +0.004 C BRANCH 80 81 ATOM 81 CD LYS A 2 16.194 1.244 -0.998 0.00 0.00 +0.015 C BRANCH 81 82 ATOM 82 CE LYS A 2 17.188 1.409 0.153 0.00 0.00 +0.077 C BRANCH 82 83 ATOM 83 NZ LYS A 2 17.634 2.795 0.233 0.00 0.00 -0.330 NA ATOM 84 HZ1 LYS A 2 18.241 2.914 1.042 0.00 0.00 +0.118 HD ATOM 85 HZ2 LYS A 2 16.827 3.398 0.400 0.00 0.00 +0.118 HD ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 74 79 ENDBRANCH 71 74 ENDBRANCH 69 70 BRANCH 69 86 ATOM 86 CB PRO A 1 11.024 0.128 0.999 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 CG PRO A 1 11.863 1.282 1.495 0.00 0.00 -0.045 A ATOM 88 CD2 PRO A 1 11.303 2.565 1.612 0.00 0.00 +0.007 A ATOM 89 CE2 PRO A 1 12.077 3.644 2.042 0.00 0.00 +0.045 A ATOM 90 CZ PRO A 1 13.415 3.438 2.365 0.00 0.00 +0.117 A ATOM 91 CE1 PRO A 1 13.977 2.171 2.283 0.00 0.00 +0.045 A ATOM 92 CD1 PRO A 1 13.204 1.092 1.851 0.00 0.00 +0.007 A BRANCH 90 93 ATOM 93 OH PRO A 1 14.218 4.463 2.768 0.00 0.00 -0.507 OA ATOM 94 HH PRO A 1 13.684 5.273 2.818 0.00 0.00 +0.292 HD ENDBRANCH 90 93 ENDBRANCH 86 87 ENDBRANCH 69 86 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 96 ATOM 95 CG1 PRO A 1 7.646 -1.036 -3.339 0.00 0.00 +0.009 C ATOM 96 CB PRO A 1 6.550 -0.535 -2.395 0.00 0.00 +0.012 C ATOM 97 CG2 PRO A 1 6.186 0.913 -2.737 0.00 0.00 +0.009 C ENDBRANCH 64 96 ENDBRANCH 60 64 ENDBRANCH 59 62 BRANCH 59 98 ATOM 98 CB PRO A 1 3.830 -0.584 2.436 0.00 0.00 +0.067 C BRANCH 98 99 ATOM 99 CG PRO A 1 3.551 -1.957 3.007 0.00 0.00 -0.045 A ATOM 100 CD2 PRO A 1 2.363 -2.193 3.716 0.00 0.00 +0.004 A ATOM 101 CE2 PRO A 1 2.081 -3.462 4.226 0.00 0.00 +0.000 A ATOM 102 CZ PRO A 1 2.982 -4.506 4.031 0.00 0.00 +0.000 A ATOM 103 CE1 PRO A 1 4.166 -4.282 3.331 0.00 0.00 +0.000 A ATOM 104 CD1 PRO A 1 4.451 -3.013 2.821 0.00 0.00 +0.004 A ENDBRANCH 98 99 ENDBRANCH 59 98 ENDBRANCH 55 59 ENDBRANCH 1 57 BRANCH 1 105 ATOM 105 CB PRO A 1 -0.425 -0.763 -1.209 0.00 0.00 +0.067 C BRANCH 105 106 ATOM 106 CG PRO A 1 0.635 -1.262 -2.161 0.00 0.00 -0.045 A ATOM 107 CD2 PRO A 1 0.748 -2.630 -2.445 0.00 0.00 +0.004 A ATOM 108 CE2 PRO A 1 1.764 -3.095 -3.279 0.00 0.00 +0.000 A ATOM 109 CZ PRO A 1 2.671 -2.197 -3.845 0.00 0.00 +0.000 A ATOM 110 CE1 PRO A 1 2.558 -0.834 -3.579 0.00 0.00 +0.000 A ATOM 111 CD1 PRO A 1 1.546 -0.367 -2.741 0.00 0.00 +0.004 A ENDBRANCH 105 106 ENDBRANCH 1 105 TORSDOF 38