REMARK Name = BDB033000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 5 -0.064 -2.670 -3.023 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C ASN A 4 -2.020 -1.350 -2.146 0.00 0.00 +0.234 C ATOM 3 N ARG A 5 -1.471 -2.540 -2.604 0.00 0.00 -0.302 N ATOM 4 H ARG A 5 -1.810 -3.359 -2.111 0.00 0.00 +0.150 HD ATOM 5 O ASN A 4 -1.476 -0.252 -2.246 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA ASN A 4 -3.439 -1.519 -1.550 0.00 0.00 +0.168 C BRANCH 6 8 ATOM 7 C LEU A 3 -4.850 -0.324 0.097 0.00 0.00 +0.234 C ATOM 8 N ASN A 4 -3.827 -0.313 -0.824 0.00 0.00 -0.302 N ATOM 9 H ASN A 4 -3.584 0.566 -1.272 0.00 0.00 +0.150 HD ATOM 10 O LEU A 3 -5.367 -1.368 0.498 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA LEU A 3 -5.249 1.065 0.634 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LEU A 3 -6.602 0.975 1.174 0.00 0.00 -0.302 N ATOM 13 H LEU A 3 -6.733 0.359 1.966 0.00 0.00 +0.150 HD ATOM 14 C ARG A 2 -7.701 1.285 0.400 0.00 0.00 +0.234 C ATOM 15 O ARG A 2 -7.607 1.752 -0.735 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA ARG A 2 -9.063 1.009 1.071 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N ARG A 2 -9.915 2.143 0.734 0.00 0.00 -0.303 N ATOM 18 H ARG A 2 -10.137 2.289 -0.250 0.00 0.00 +0.149 HD ATOM 19 C SER A 1 -9.858 3.315 1.459 0.00 0.00 +0.233 C ATOM 20 O SER A 1 -9.334 3.411 2.567 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA SER A 1 -10.573 4.498 0.782 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N SER A 1 -10.599 4.290 -0.690 0.00 0.00 -0.318 NA ATOM 23 H1 SER A 1 -9.633 4.318 -1.029 0.00 0.00 +0.119 HD ATOM 24 H2 SER A 1 -11.059 5.096 -1.116 0.00 0.00 +0.119 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 CB SER A 1 -11.983 4.605 1.379 0.00 0.00 +0.183 C BRANCH 25 26 ATOM 26 OG SER A 1 -11.951 5.246 2.656 0.00 0.00 -0.393 OA ATOM 27 H SER A 1 -11.354 4.724 3.227 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 28 ATOM 28 CB ARG A 2 -9.691 -0.285 0.542 0.00 0.00 +0.033 C BRANCH 28 29 ATOM 29 CG ARG A 2 -8.962 -1.582 0.920 0.00 0.00 +0.023 C BRANCH 29 30 ATOM 30 CD ARG A 2 -8.858 -1.882 2.416 0.00 0.00 +0.115 C BRANCH 30 31 ATOM 31 NE ARG A 2 -10.150 -2.230 2.982 0.00 0.00 -0.356 N ATOM 32 HE ARG A 2 -10.546 -3.068 2.573 0.00 0.00 +0.162 HD BRANCH 31 33 ATOM 33 CZ ARG A 2 -11.059 -1.359 3.471 0.00 0.00 +0.188 C ATOM 34 NH1 ARG A 2 -12.319 -1.592 3.524 0.00 0.00 -0.269 NA ATOM 35 HH1 ARG A 2 -12.513 -2.520 3.145 0.00 0.00 +0.190 HD BRANCH 33 36 ATOM 36 NH2 ARG A 2 -10.589 -0.189 3.940 0.00 0.00 -0.370 N ATOM 37 HH21 ARG A 2 -11.352 0.331 4.364 0.00 0.00 +0.159 HD ATOM 38 HH22 ARG A 2 -9.843 -0.310 4.612 0.00 0.00 +0.159 HD ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 39 ATOM 39 CB LEU A 3 -4.246 1.494 1.714 0.00 0.00 +0.034 C BRANCH 39 41 ATOM 40 CD1 LEU A 3 -3.525 3.137 3.473 0.00 0.00 +0.007 C ATOM 41 CG LEU A 3 -4.542 2.862 2.361 0.00 0.00 -0.015 C ATOM 42 CD2 LEU A 3 -4.518 4.005 1.344 0.00 0.00 +0.007 C ENDBRANCH 39 41 ENDBRANCH 11 39 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 43 ATOM 43 CB ASN A 4 -4.441 -1.885 -2.651 0.00 0.00 +0.127 C BRANCH 43 44 ATOM 44 CG ASN A 4 -4.395 -0.876 -3.777 0.00 0.00 +0.213 C ATOM 45 OD1 ASN A 4 -4.449 0.338 -3.600 0.00 0.00 -0.276 OA ATOM 46 ND2 ASN A 4 -4.296 -1.408 -5.031 0.00 0.00 -0.329 N ATOM 47 HD21 ASN A 4 -3.889 -2.321 -5.170 0.00 0.00 +0.145 HD ATOM 48 HD22 ASN A 4 -4.038 -0.736 -5.756 0.00 0.00 +0.145 HD ENDBRANCH 43 44 ENDBRANCH 6 43 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 49 ATOM 49 C ARG A 5 0.806 -2.777 -1.741 0.00 0.00 +0.234 C ATOM 50 N ARG A 6 2.164 -2.883 -1.946 0.00 0.00 -0.302 N ATOM 51 H ARG A 6 2.539 -2.493 -2.801 0.00 0.00 +0.150 HD ATOM 52 O ARG A 5 0.301 -2.900 -0.624 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 CA ARG A 6 3.096 -2.779 -0.825 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 C ARG A 6 3.601 -1.318 -0.825 0.00 0.00 +0.234 C ATOM 55 N ALA A 7 4.121 -0.886 0.377 0.00 0.00 -0.303 N ATOM 56 H ALA A 7 4.417 -1.611 1.023 0.00 0.00 +0.149 HD ATOM 57 O ARG A 6 3.568 -0.618 -1.838 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 CA ALA A 7 4.912 0.340 0.435 0.00 0.00 +0.156 C ATOM 59 CB ALA A 7 4.735 1.020 1.785 0.00 0.00 +0.038 C BRANCH 58 60 ATOM 60 C ALA A 7 6.392 -0.047 0.226 0.00 0.00 +0.234 C ATOM 61 N SER A 8 7.223 1.004 -0.105 0.00 0.00 -0.301 N ATOM 62 H SER A 8 6.882 1.928 0.140 0.00 0.00 +0.150 HD ATOM 63 O ALA A 7 6.794 -1.201 0.371 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 CA SER A 8 8.674 0.843 -0.009 0.00 0.00 +0.184 C BRANCH 64 65 ATOM 65 C SER A 8 9.107 1.381 1.369 0.00 0.00 +0.236 C ATOM 66 N PHE A 9 10.434 1.160 1.675 0.00 0.00 -0.301 N ATOM 67 H PHE A 9 11.034 1.014 0.860 0.00 0.00 +0.150 HD ATOM 68 O SER A 8 8.337 1.985 2.113 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA PHE A 9 11.053 1.820 2.831 0.00 0.00 +0.186 C BRANCH 69 70 ATOM 70 C PHE A 9 11.468 3.223 2.386 0.00 0.00 +0.326 C ATOM 71 O PHE A 9 11.897 3.530 1.282 0.00 0.00 -0.249 OA BRANCH 70 72 ATOM 72 OXT PHE A 9 11.336 4.153 3.351 0.00 0.00 -0.479 OA ATOM 73 HXT PHE A 9 11.642 4.988 2.943 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 69 70 BRANCH 69 74 ATOM 74 CB PHE A 9 12.281 1.026 3.292 0.00 0.00 +0.069 C BRANCH 74 75 ATOM 75 CG PHE A 9 12.902 1.538 4.569 0.00 0.00 -0.045 A ATOM 76 CD2 PHE A 9 12.228 1.403 5.791 0.00 0.00 +0.004 A ATOM 77 CE2 PHE A 9 12.796 1.893 6.968 0.00 0.00 +0.000 A ATOM 78 CZ PHE A 9 14.041 2.518 6.936 0.00 0.00 +0.000 A ATOM 79 CE1 PHE A 9 14.722 2.650 5.728 0.00 0.00 +0.000 A ATOM 80 CD1 PHE A 9 14.157 2.162 4.549 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 69 74 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 81 ATOM 81 CB SER A 8 9.404 1.628 -1.104 0.00 0.00 +0.187 C BRANCH 81 82 ATOM 82 OG SER A 8 10.785 1.259 -1.139 0.00 0.00 -0.393 OA ATOM 83 H SER A 8 11.213 1.845 -1.791 0.00 0.00 +0.209 HD ENDBRANCH 81 82 ENDBRANCH 64 81 ENDBRANCH 61 64 ENDBRANCH 58 60 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 84 ATOM 84 CB ARG A 6 4.291 -3.726 -0.988 0.00 0.00 +0.033 C BRANCH 84 85 ATOM 85 CG ARG A 6 3.988 -5.192 -0.647 0.00 0.00 +0.023 C BRANCH 85 86 ATOM 86 CD ARG A 6 3.028 -5.915 -1.592 0.00 0.00 +0.115 C BRANCH 86 87 ATOM 87 NE ARG A 6 3.462 -5.840 -2.982 0.00 0.00 -0.356 N ATOM 88 HE ARG A 6 2.676 -5.851 -3.620 0.00 0.00 +0.162 HD BRANCH 87 89 ATOM 89 CZ ARG A 6 4.471 -6.617 -3.445 0.00 0.00 +0.188 C ATOM 90 NH1 ARG A 6 5.192 -7.400 -2.736 0.00 0.00 -0.269 NA ATOM 91 HH1 ARG A 6 5.866 -7.888 -3.327 0.00 0.00 +0.190 HD BRANCH 89 92 ATOM 92 NH2 ARG A 6 4.626 -6.466 -4.776 0.00 0.00 -0.370 N ATOM 93 HH21 ARG A 6 4.491 -5.506 -5.070 0.00 0.00 +0.159 HD ATOM 94 HH22 ARG A 6 5.503 -6.822 -5.135 0.00 0.00 +0.159 HD ENDBRANCH 89 92 ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 53 84 ENDBRANCH 50 53 ENDBRANCH 1 49 BRANCH 1 95 ATOM 95 CB ARG A 5 0.413 -1.627 -4.044 0.00 0.00 +0.033 C BRANCH 95 96 ATOM 96 CG ARG A 5 -0.426 -1.633 -5.330 0.00 0.00 +0.023 C BRANCH 96 97 ATOM 97 CD ARG A 5 -0.149 -0.418 -6.222 0.00 0.00 +0.115 C BRANCH 97 98 ATOM 98 NE ARG A 5 -0.589 0.796 -5.570 0.00 0.00 -0.356 N ATOM 99 HE ARG A 5 0.020 1.148 -4.845 0.00 0.00 +0.162 HD BRANCH 98 100 ATOM 100 CZ ARG A 5 -1.889 1.129 -5.443 0.00 0.00 +0.188 C ATOM 101 NH1 ARG A 5 -2.821 0.831 -6.279 0.00 0.00 -0.269 NA ATOM 102 HH1 ARG A 5 -3.678 1.283 -5.937 0.00 0.00 +0.190 HD BRANCH 100 103 ATOM 103 NH2 ARG A 5 -2.134 1.791 -4.293 0.00 0.00 -0.370 N ATOM 104 HH21 ARG A 5 -3.123 1.752 -4.041 0.00 0.00 +0.159 HD ATOM 105 HH22 ARG A 5 -1.629 1.376 -3.509 0.00 0.00 +0.159 HD ENDBRANCH 100 103 ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 1 95 TORSDOF 47