REMARK Name = BDB044534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PRO A 1 1.103 -1.115 -2.580 0.00 0.00 -0.302 N ATOM 2 H PRO A 1 0.437 -0.771 -3.267 0.00 0.00 +0.150 HD ATOM 3 C PRO A 1 0.989 -2.374 -2.058 0.00 0.00 +0.234 C ATOM 4 O PRO A 1 1.753 -2.774 -1.168 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 CA PRO A 1 -0.205 -3.241 -2.540 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N PRO A 1 -1.122 -3.400 -1.393 0.00 0.00 -0.302 N ATOM 7 H PRO A 1 -0.908 -4.157 -0.744 0.00 0.00 +0.150 HD ATOM 8 C PRO A 1 -1.835 -2.330 -0.896 0.00 0.00 +0.234 C ATOM 9 O PRO A 1 -1.806 -1.223 -1.429 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 CA PRO A 1 -2.695 -2.622 0.349 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N PRO A 1 -2.711 -1.394 1.161 0.00 0.00 -0.302 N ATOM 12 H PRO A 1 -2.751 -0.565 0.576 0.00 0.00 +0.150 HD ATOM 13 C PRO A 1 -1.862 -1.207 2.227 0.00 0.00 +0.234 C ATOM 14 O PRO A 1 -1.276 -0.124 2.369 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 CA PRO A 1 -1.709 -2.355 3.245 0.00 0.00 +0.162 C ATOM 16 N PRO A 1 -0.280 -2.556 3.512 0.00 0.00 -0.288 N ATOM 17 C PRO A 1 0.460 -3.334 2.619 0.00 0.00 +0.237 C ATOM 18 O PRO A 1 -0.122 -4.010 1.766 0.00 0.00 -0.274 OA ATOM 19 CD PRO A 1 -0.077 -2.598 4.957 0.00 0.00 +0.109 C ATOM 20 CG PRO A 1 -1.181 -1.711 5.507 0.00 0.00 +0.021 C ATOM 21 CB PRO A 1 -2.356 -1.985 4.586 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 CA PRO A 1 1.985 -3.035 2.483 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N PRO A 1 2.694 -2.429 3.613 0.00 0.00 -0.302 N ATOM 24 H PRO A 1 2.681 -1.424 3.665 0.00 0.00 +0.150 HD ATOM 25 C PRO A 1 3.199 -3.146 4.676 0.00 0.00 +0.231 C ATOM 26 O PRO A 1 2.920 -4.329 4.850 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA PRO A 1 4.015 -2.309 5.682 0.00 0.00 +0.140 C ATOM 28 N PRO A 1 4.947 -3.172 6.424 0.00 0.00 -0.306 NA ATOM 29 H PRO A 1 4.450 -3.759 7.092 0.00 0.00 +0.123 HD ATOM 30 CD PRO A 1 5.897 -2.277 7.058 0.00 0.00 +0.081 C ATOM 31 CG PRO A 1 6.191 -1.283 5.960 0.00 0.00 +0.017 C ATOM 32 CB PRO A 1 4.951 -1.269 5.076 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 CB PRO A 1 2.713 -4.234 1.833 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 CG PRO A 1 4.044 -3.852 1.272 0.00 0.00 +0.038 A ATOM 35 ND1 PRO A 1 4.200 -3.406 -0.015 0.00 0.00 -0.348 N ATOM 36 HD1 PRO A 1 3.463 -3.286 -0.711 0.00 0.00 +0.166 HD ATOM 37 CE1 PRO A 1 5.527 -3.135 -0.193 0.00 0.00 +0.196 A ATOM 38 NE2 PRO A 1 6.221 -3.383 0.887 0.00 0.00 -0.244 NA ATOM 39 CD2 PRO A 1 5.310 -3.836 1.807 0.00 0.00 +0.133 A ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 40 ATOM 40 CB PRO A 1 -4.088 -3.135 -0.018 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 CG PRO A 1 -4.968 -2.169 -0.765 0.00 0.00 -0.045 A ATOM 42 CD2 PRO A 1 -5.719 -1.202 -0.079 0.00 0.00 +0.004 A ATOM 43 CE2 PRO A 1 -6.568 -0.336 -0.770 0.00 0.00 +0.000 A ATOM 44 CZ PRO A 1 -6.668 -0.429 -2.157 0.00 0.00 +0.000 A ATOM 45 CE1 PRO A 1 -5.924 -1.379 -2.855 0.00 0.00 +0.000 A ATOM 46 CD1 PRO A 1 -5.071 -2.240 -2.163 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 47 ATOM 47 CB PRO A 1 -0.936 -2.826 -3.835 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 CG PRO A 1 -0.108 -2.909 -5.081 0.00 0.00 +0.038 A ATOM 49 ND1 PRO A 1 -0.604 -2.543 -6.305 0.00 0.00 -0.348 N ATOM 50 HD1 PRO A 1 -1.538 -2.202 -6.507 0.00 0.00 +0.166 HD ATOM 51 CE1 PRO A 1 0.377 -2.726 -7.231 0.00 0.00 +0.196 A ATOM 52 NE2 PRO A 1 1.474 -3.192 -6.677 0.00 0.00 -0.244 NA ATOM 53 CD2 PRO A 1 1.189 -3.305 -5.351 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 3 5 BRANCH 1 54 ATOM 54 CA PRO A 1 2.038 -0.123 -2.054 0.00 0.00 +0.163 C BRANCH 54 57 ATOM 55 N PRO A 1 1.717 2.276 -1.582 0.00 0.00 -0.302 N ATOM 56 H PRO A 1 2.421 2.089 -0.872 0.00 0.00 +0.150 HD ATOM 57 C PRO A 1 1.502 1.256 -2.490 0.00 0.00 +0.234 C ATOM 58 O PRO A 1 0.859 1.417 -3.521 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 CA PRO A 1 1.631 3.708 -1.943 0.00 0.00 +0.163 C BRANCH 59 62 ATOM 60 N PRO A 1 -0.796 3.397 -2.390 0.00 0.00 -0.302 N ATOM 61 H PRO A 1 -0.584 2.427 -2.234 0.00 0.00 +0.150 HD ATOM 62 C PRO A 1 0.251 4.279 -2.362 0.00 0.00 +0.234 C ATOM 63 O PRO A 1 0.093 5.471 -2.613 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 CA PRO A 1 -2.162 3.812 -2.744 0.00 0.00 +0.162 C BRANCH 64 65 ATOM 65 C PRO A 1 -2.912 4.242 -1.453 0.00 0.00 +0.234 C ATOM 66 N PRO A 1 -2.563 3.510 -0.339 0.00 0.00 -0.301 N ATOM 67 H PRO A 1 -1.675 3.026 -0.364 0.00 0.00 +0.150 HD ATOM 68 O PRO A 1 -3.849 5.045 -1.444 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA PRO A 1 -3.080 3.786 1.007 0.00 0.00 +0.187 C BRANCH 69 70 ATOM 70 C PRO A 1 -2.329 2.901 2.009 0.00 0.00 +0.326 C ATOM 71 O PRO A 1 -2.571 2.785 3.197 0.00 0.00 -0.249 OA BRANCH 70 72 ATOM 72 OXT PRO A 1 -1.312 2.216 1.429 0.00 0.00 -0.479 OA ATOM 73 HXT PRO A 1 -1.105 1.480 2.071 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 69 70 BRANCH 69 74 ATOM 74 CB PRO A 1 -4.587 3.510 1.123 0.00 0.00 +0.088 C BRANCH 74 75 ATOM 75 CG PRO A 1 -5.285 4.601 1.849 0.00 0.00 +0.038 A ATOM 76 ND1 PRO A 1 -5.661 5.780 1.238 0.00 0.00 -0.348 N ATOM 77 HD1 PRO A 1 -5.513 6.030 0.264 0.00 0.00 +0.166 HD ATOM 78 CE1 PRO A 1 -6.232 6.564 2.199 0.00 0.00 +0.196 A ATOM 79 NE2 PRO A 1 -6.266 5.956 3.365 0.00 0.00 -0.244 NA ATOM 80 CD2 PRO A 1 -5.671 4.737 3.163 0.00 0.00 +0.133 A ENDBRANCH 74 75 ENDBRANCH 69 74 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 81 ATOM 81 CB PRO A 1 -2.890 2.690 -3.532 0.00 0.00 +0.015 C ATOM 82 CG2 PRO A 1 -3.218 1.461 -2.672 0.00 0.00 +0.010 C BRANCH 81 84 ATOM 83 CD1 PRO A 1 -4.744 2.288 -5.254 0.00 0.00 +0.004 C ATOM 84 CG1 PRO A 1 -4.157 3.239 -4.220 0.00 0.00 +0.002 C ENDBRANCH 81 84 ENDBRANCH 64 81 ENDBRANCH 60 64 ENDBRANCH 59 62 BRANCH 59 85 ATOM 85 CB PRO A 1 2.701 4.110 -2.973 0.00 0.00 +0.067 C BRANCH 85 86 ATOM 86 CG PRO A 1 3.432 5.385 -2.605 0.00 0.00 -0.045 A ATOM 87 CD2 PRO A 1 4.387 5.386 -1.584 0.00 0.00 +0.004 A ATOM 88 CE2 PRO A 1 5.047 6.570 -1.239 0.00 0.00 +0.000 A ATOM 89 CZ PRO A 1 4.753 7.754 -1.912 0.00 0.00 +0.000 A ATOM 90 CE1 PRO A 1 3.784 7.759 -2.924 0.00 0.00 +0.000 A ATOM 91 CD1 PRO A 1 3.141 6.581 -3.273 0.00 0.00 +0.004 A ENDBRANCH 85 86 ENDBRANCH 59 85 ENDBRANCH 55 59 ENDBRANCH 54 57 BRANCH 54 92 ATOM 92 CB PRO A 1 3.460 -0.345 -2.591 0.00 0.00 +0.067 C BRANCH 92 93 ATOM 93 CG PRO A 1 4.533 0.461 -1.889 0.00 0.00 -0.045 A ATOM 94 CD2 PRO A 1 5.353 1.336 -2.618 0.00 0.00 +0.004 A ATOM 95 CE2 PRO A 1 6.330 2.097 -1.969 0.00 0.00 +0.000 A ATOM 96 CZ PRO A 1 6.506 1.974 -0.592 0.00 0.00 +0.000 A ATOM 97 CE1 PRO A 1 5.717 1.089 0.138 0.00 0.00 +0.000 A ATOM 98 CD1 PRO A 1 4.734 0.338 -0.507 0.00 0.00 +0.004 A ENDBRANCH 92 93 ENDBRANCH 54 92 ENDBRANCH 1 54 TORSDOF 31