REMARK Name = BDB055848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CB ALA A 10 4.843 -4.846 2.044 0.00 0.00 +0.038 C ATOM 2 CA ALA A 10 4.285 -3.821 1.061 0.00 0.00 +0.156 C ATOM 3 C ALA A 10 5.409 -3.050 0.335 0.00 0.00 +0.234 C ATOM 4 O ALA A 10 5.657 -3.264 -0.856 0.00 0.00 -0.274 OA ATOM 5 N TYR A 11 6.163 -2.126 1.000 0.00 0.00 -0.302 N ATOM 6 H TYR A 11 6.932 -1.752 0.445 0.00 0.00 +0.150 HD ATOM 7 CA TYR A 11 6.087 -1.689 2.401 0.00 0.00 +0.163 C ATOM 8 C TYR A 11 5.783 -0.202 2.724 0.00 0.00 +0.234 C ATOM 9 O TYR A 11 5.950 0.226 3.875 0.00 0.00 -0.274 OA ATOM 10 N UNK A 12 5.166 0.644 1.861 0.00 0.00 -0.302 N ATOM 11 H UNK A 12 5.117 1.580 2.257 0.00 0.00 +0.150 HD ATOM 12 C UNK A 12 5.095 0.640 0.399 0.00 0.00 +0.169 C ATOM 13 C UNK A 12 3.947 1.535 -0.096 0.00 0.00 +0.101 C ATOM 14 S UNK A 12 4.036 3.256 0.541 0.00 0.00 -0.154 S ATOM 15 C UNK A 12 2.532 3.946 -0.218 0.00 0.00 +0.104 C ATOM 16 C UNK A 12 1.262 3.405 0.383 0.00 0.00 -0.037 A ATOM 17 C UNK A 12 0.685 4.004 1.513 0.00 0.00 +0.009 A ATOM 18 C UNK A 12 -0.499 3.495 2.066 0.00 0.00 -0.037 A ATOM 19 C UNK A 2 -1.230 4.213 3.171 0.00 0.00 +0.104 C ATOM 20 S UNK A 2 -2.263 5.617 2.615 0.00 0.00 -0.154 S ATOM 21 C UNK A 2 -2.953 4.969 1.020 0.00 0.00 +0.101 C ATOM 22 C UNK A 2 -4.223 5.670 0.476 0.00 0.00 +0.169 C ATOM 23 C UNK A 2 -5.449 4.802 0.822 0.00 0.00 +0.235 C ATOM 24 N GLY A 3 -5.915 3.879 -0.074 0.00 0.00 -0.305 N ATOM 25 H GLY A 3 -6.594 3.226 0.317 0.00 0.00 +0.149 HD ATOM 26 CA GLY A 3 -5.505 3.609 -1.444 0.00 0.00 +0.200 C ATOM 27 C GLY A 3 -4.356 2.606 -1.462 0.00 0.00 +0.231 C ATOM 28 N GLY A 4 -4.606 1.274 -1.600 0.00 0.00 -0.305 N ATOM 29 H GLY A 4 -3.816 0.673 -1.401 0.00 0.00 +0.149 HD ATOM 30 CA GLY A 4 -5.820 0.588 -1.991 0.00 0.00 +0.200 C ATOM 31 C GLY A 4 -6.836 0.433 -0.859 0.00 0.00 +0.231 C ATOM 32 N ARG A 5 -7.590 -0.698 -0.790 0.00 0.00 -0.303 N ATOM 33 H ARG A 5 -8.405 -0.545 -0.191 0.00 0.00 +0.149 HD ATOM 34 CA ARG A 5 -7.728 -1.805 -1.732 0.00 0.00 +0.159 C ATOM 35 C ARG A 5 -6.621 -2.904 -1.838 0.00 0.00 +0.237 C ATOM 36 N PRO A 6 -6.098 -3.449 -0.687 0.00 0.00 -0.288 N ATOM 37 CA PRO A 6 -5.731 -2.806 0.568 0.00 0.00 +0.162 C ATOM 38 C PRO A 6 -4.251 -2.280 0.526 0.00 0.00 +0.234 C ATOM 39 N UNK A 7 -3.287 -3.179 0.908 0.00 0.00 -0.302 N ATOM 40 H UNK A 7 -3.550 -4.155 0.921 0.00 0.00 +0.150 HD ATOM 41 C UNK A 7 -1.840 -2.999 1.147 0.00 0.00 +0.169 C ATOM 42 C UNK A 7 -1.302 -1.584 1.393 0.00 0.00 +0.101 C ATOM 43 S UNK A 7 -0.473 -0.963 -0.140 0.00 0.00 -0.154 S ATOM 44 C UNK A 7 -1.279 0.641 -0.315 0.00 0.00 +0.104 C ATOM 45 C UNK A 7 -0.538 1.760 0.362 0.00 0.00 -0.037 A ATOM 46 C UNK A 7 -1.635 -3.902 2.396 0.00 0.00 +0.237 C ATOM 47 O UNK A 7 -1.783 -3.461 3.539 0.00 0.00 -0.274 OA ATOM 48 N PRO A 8 -1.563 -5.280 2.159 0.00 0.00 -0.288 N ATOM 49 CA PRO A 8 -0.595 -5.870 1.219 0.00 0.00 +0.162 C ATOM 50 CB PRO A 8 -0.479 -7.344 1.617 0.00 0.00 +0.033 C ATOM 51 CG PRO A 8 -1.613 -7.561 2.616 0.00 0.00 +0.021 C ATOM 52 C PRO A 8 -0.990 -5.702 -0.255 0.00 0.00 +0.237 C ATOM 53 O PRO A 8 -2.170 -5.782 -0.620 0.00 0.00 -0.274 OA ATOM 54 N PRO A 9 -0.004 -5.327 -1.148 0.00 0.00 -0.288 N ATOM 55 CA PRO A 9 1.461 -5.435 -1.009 0.00 0.00 +0.162 C ATOM 56 CB PRO A 9 1.971 -5.298 -2.451 0.00 0.00 +0.033 C ATOM 57 CG PRO A 9 0.920 -4.410 -3.106 0.00 0.00 +0.021 C ATOM 58 C PRO A 9 2.130 -4.397 -0.068 0.00 0.00 +0.234 C ATOM 59 O PRO A 9 1.489 -3.617 0.634 0.00 0.00 -0.274 OA ATOM 60 CD PRO A 9 -0.373 -4.919 -2.494 0.00 0.00 +0.109 C ATOM 61 CD PRO A 8 -1.772 -6.196 3.261 0.00 0.00 +0.109 C ATOM 62 O PRO A 6 -3.994 -1.151 0.117 0.00 0.00 -0.274 OA ATOM 63 CB PRO A 6 -5.980 -3.911 1.595 0.00 0.00 +0.033 C ATOM 64 CG PRO A 6 -5.789 -5.230 0.831 0.00 0.00 +0.021 C ATOM 65 CD PRO A 6 -5.744 -4.854 -0.649 0.00 0.00 +0.109 C ATOM 66 O ARG A 5 -6.427 -3.470 -2.923 0.00 0.00 -0.274 OA ATOM 67 O GLY A 4 -7.039 1.329 -0.036 0.00 0.00 -0.274 OA ATOM 68 O GLY A 3 -3.199 2.982 -1.278 0.00 0.00 -0.274 OA ATOM 69 O UNK A 2 -6.002 4.879 1.923 0.00 0.00 -0.274 OA ATOM 70 C UNK A 7 -1.067 2.339 1.517 0.00 0.00 +0.009 A ATOM 71 C UNK A 12 0.625 2.298 -0.198 0.00 0.00 +0.009 A ATOM 72 N ALA A 10 3.490 -4.551 0.066 0.00 0.00 -0.303 N ATOM 73 H ALA A 10 4.025 -5.067 -0.627 0.00 0.00 +0.149 HD ENDROOT BRANCH 22 74 ATOM 74 N UNK A 2 -4.414 7.014 1.011 0.00 0.00 -0.302 N ATOM 75 H UNK A 2 -4.707 7.059 1.987 0.00 0.00 +0.150 HD ATOM 76 C SER A 1 -3.696 8.080 0.524 0.00 0.00 +0.233 C ATOM 77 O SER A 1 -3.066 8.029 -0.535 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 CA SER A 1 -3.649 9.318 1.453 0.00 0.00 +0.163 C BRANCH 78 79 ATOM 79 N SER A 1 -3.161 10.486 0.678 0.00 0.00 -0.318 NA ATOM 80 H1 SER A 1 -2.555 11.041 1.282 0.00 0.00 +0.119 HD ATOM 81 H2 SER A 1 -2.553 10.116 -0.064 0.00 0.00 +0.119 HD ENDBRANCH 78 79 BRANCH 78 82 ATOM 82 CB SER A 1 -5.015 9.630 2.074 0.00 0.00 +0.183 C BRANCH 82 83 ATOM 83 OG SER A 1 -5.305 8.703 3.126 0.00 0.00 -0.393 OA ATOM 84 H SER A 1 -6.208 8.905 3.430 0.00 0.00 +0.209 HD ENDBRANCH 82 83 ENDBRANCH 78 82 ENDBRANCH 76 78 ENDBRANCH 22 74 BRANCH 12 85 ATOM 85 C UNK A 12 6.444 1.095 -0.192 0.00 0.00 +0.235 C ATOM 86 N LYS A 13 6.594 0.856 -1.549 0.00 0.00 -0.301 N ATOM 87 H LYS A 13 6.064 0.074 -1.920 0.00 0.00 +0.150 HD ATOM 88 O UNK A 12 7.328 1.613 0.490 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 CA LYS A 13 7.895 1.090 -2.205 0.00 0.00 +0.182 C BRANCH 89 90 ATOM 90 C LYS A 13 8.863 0.012 -1.689 0.00 0.00 +0.325 C ATOM 91 O LYS A 13 8.519 -1.093 -1.286 0.00 0.00 -0.249 OA BRANCH 90 92 ATOM 92 OXT LYS A 13 10.165 0.346 -1.767 0.00 0.00 -0.479 OA ATOM 93 HXT LYS A 13 10.643 -0.385 -1.313 0.00 0.00 +0.295 HD ENDBRANCH 90 92 ENDBRANCH 89 90 BRANCH 89 94 ATOM 94 CB LYS A 13 8.380 2.539 -2.041 0.00 0.00 +0.034 C BRANCH 94 95 ATOM 95 CG LYS A 13 9.229 3.030 -3.222 0.00 0.00 +0.004 C BRANCH 95 96 ATOM 96 CD LYS A 13 9.664 4.484 -3.007 0.00 0.00 +0.015 C BRANCH 96 97 ATOM 97 CE LYS A 13 10.547 4.982 -4.150 0.00 0.00 +0.077 C BRANCH 97 98 ATOM 98 NZ LYS A 13 10.930 6.376 -3.947 0.00 0.00 -0.330 NA ATOM 99 HZ1 LYS A 13 10.092 6.957 -3.915 0.00 0.00 +0.118 HD ATOM 100 HZ2 LYS A 13 11.375 6.481 -3.037 0.00 0.00 +0.118 HD ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 89 94 ENDBRANCH 86 89 ENDBRANCH 12 85 BRANCH 34 101 ATOM 101 CB ARG A 5 -8.203 -1.367 -3.141 0.00 0.00 +0.033 C BRANCH 101 102 ATOM 102 CG ARG A 5 -9.415 -0.433 -3.151 0.00 0.00 +0.023 C BRANCH 102 103 ATOM 103 CD ARG A 5 -10.699 -1.108 -2.665 0.00 0.00 +0.115 C BRANCH 103 104 ATOM 104 NE ARG A 5 -11.576 -0.123 -2.053 0.00 0.00 -0.356 N ATOM 105 HE ARG A 5 -12.555 -0.265 -2.282 0.00 0.00 +0.162 HD BRANCH 104 106 ATOM 106 CZ ARG A 5 -11.376 0.296 -0.779 0.00 0.00 +0.188 C ATOM 107 NH1 ARG A 5 -10.389 -0.050 -0.031 0.00 0.00 -0.269 NA ATOM 108 HH1 ARG A 5 -10.499 0.399 0.882 0.00 0.00 +0.190 HD BRANCH 106 109 ATOM 109 NH2 ARG A 5 -12.343 1.152 -0.391 0.00 0.00 -0.370 N ATOM 110 HH21 ARG A 5 -12.684 1.720 -1.161 0.00 0.00 +0.159 HD ATOM 111 HH22 ARG A 5 -12.087 1.741 0.392 0.00 0.00 +0.159 HD ENDBRANCH 106 109 ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 34 101 BRANCH 7 112 ATOM 112 CB TYR A 11 7.342 -2.157 3.184 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 CG TYR A 11 8.649 -1.708 2.563 0.00 0.00 -0.045 A ATOM 114 CD2 TYR A 11 9.094 -0.388 2.707 0.00 0.00 +0.007 A ATOM 115 CE2 TYR A 11 10.242 0.050 2.046 0.00 0.00 +0.045 A ATOM 116 CZ TYR A 11 10.953 -0.840 1.250 0.00 0.00 +0.117 A ATOM 117 CE1 TYR A 11 10.554 -2.164 1.130 0.00 0.00 +0.045 A ATOM 118 CD1 TYR A 11 9.402 -2.600 1.785 0.00 0.00 +0.007 A BRANCH 116 119 ATOM 119 OH TYR A 11 12.028 -0.431 0.518 0.00 0.00 -0.507 OA ATOM 120 HH TYR A 11 12.259 0.469 0.808 0.00 0.00 +0.292 HD ENDBRANCH 116 119 ENDBRANCH 112 113 ENDBRANCH 7 112 TORSDOF 23