REMARK Name = BDB064171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 10 3.453 -2.531 0.211 0.00 0.00 +0.161 C ATOM 2 C UNK A 10 3.644 -2.599 -1.333 0.00 0.00 +0.236 C ATOM 3 O UNK A 10 2.712 -2.321 -2.095 0.00 0.00 -0.274 OA ATOM 4 N ALA A 1 4.859 -3.082 -1.825 0.00 0.00 -0.292 N ATOM 5 C ACE A 0 4.758 -3.673 -3.159 0.00 0.00 +0.133 C ATOM 6 CA ALA A 1 6.111 -2.312 -1.541 0.00 0.00 +0.158 C ATOM 7 CB ALA A 1 7.321 -3.240 -1.384 0.00 0.00 +0.038 C ATOM 8 C ALA A 1 6.432 -1.323 -2.691 0.00 0.00 +0.234 C ATOM 9 O ALA A 1 7.003 -1.697 -3.722 0.00 0.00 -0.274 OA ATOM 10 N UNK A 2 5.964 -0.051 -2.670 0.00 0.00 -0.302 N ATOM 11 H UNK A 2 6.201 0.456 -3.520 0.00 0.00 +0.150 HD ATOM 12 C UNK A 2 5.553 0.823 -1.557 0.00 0.00 +0.165 C ATOM 13 C UNK A 2 4.766 1.960 -2.254 0.00 0.00 +0.237 C ATOM 14 O UNK A 2 5.175 2.349 -3.358 0.00 0.00 -0.274 OA ATOM 15 N ALA A 3 3.666 2.560 -1.648 0.00 0.00 -0.292 N ATOM 16 C ACE A 0 3.116 3.723 -2.335 0.00 0.00 +0.133 C ATOM 17 CA ALA A 3 3.165 2.292 -0.277 0.00 0.00 +0.159 C ATOM 18 CB ALA A 3 1.729 1.791 -0.281 0.00 0.00 +0.038 C ATOM 19 C ALA A 3 3.657 3.382 0.723 0.00 0.00 +0.236 C ATOM 20 O ALA A 3 4.856 3.305 1.044 0.00 0.00 -0.274 OA ATOM 21 N ALA A 4 2.908 4.454 1.181 0.00 0.00 -0.292 N ATOM 22 C ACE A 0 3.661 5.544 1.811 0.00 0.00 +0.133 C ATOM 23 CA ALA A 4 1.438 4.646 1.082 0.00 0.00 +0.158 C ATOM 24 CB ALA A 4 0.854 5.260 2.359 0.00 0.00 +0.038 C ATOM 25 C ALA A 4 1.097 5.489 -0.172 0.00 0.00 +0.234 C ATOM 26 O ALA A 4 1.919 6.235 -0.708 0.00 0.00 -0.274 OA ATOM 27 N UNK A 5 -0.138 5.407 -0.742 0.00 0.00 -0.302 N ATOM 28 H UNK A 5 -0.224 5.973 -1.585 0.00 0.00 +0.150 HD ATOM 29 C UNK A 5 -1.420 5.016 -0.152 0.00 0.00 +0.163 C ATOM 30 C UNK A 5 -2.326 4.447 -1.260 0.00 0.00 +0.234 C ATOM 31 O UNK A 5 -2.241 4.812 -2.433 0.00 0.00 -0.274 OA ATOM 32 N UNK A 6 -3.342 3.595 -0.894 0.00 0.00 -0.302 N ATOM 33 H UNK A 6 -3.897 3.432 -1.738 0.00 0.00 +0.150 HD ATOM 34 C UNK A 6 -3.086 2.296 -0.212 0.00 0.00 +0.164 C ATOM 35 C UNK A 6 -3.292 1.239 -1.351 0.00 0.00 +0.234 C ATOM 36 O UNK A 6 -3.711 1.574 -2.462 0.00 0.00 -0.274 OA ATOM 37 N UNK A 7 -2.924 -0.068 -1.146 0.00 0.00 -0.302 N ATOM 38 H UNK A 7 -2.410 -0.340 -1.982 0.00 0.00 +0.150 HD ATOM 39 C UNK A 7 -3.982 -1.109 -1.028 0.00 0.00 +0.163 C ATOM 40 C UNK A 7 -3.323 -2.495 -1.235 0.00 0.00 +0.237 C ATOM 41 O UNK A 7 -2.916 -2.830 -2.352 0.00 0.00 -0.274 OA ATOM 42 N PHE A 8 -3.213 -3.346 -0.139 0.00 0.00 -0.291 N ATOM 43 C ACE A 0 -3.120 -4.768 -0.437 0.00 0.00 +0.133 C ATOM 44 CA PHE A 8 -2.752 -2.875 1.199 0.00 0.00 +0.166 C ATOM 45 C PHE A 8 -1.574 -3.681 1.834 0.00 0.00 +0.237 C ATOM 46 O PHE A 8 -1.565 -3.977 3.036 0.00 0.00 -0.274 OA ATOM 47 N PRO A 9 -0.491 -4.028 1.057 0.00 0.00 -0.288 N ATOM 48 CA PRO A 9 0.097 -3.336 -0.102 0.00 0.00 +0.162 C ATOM 49 CB PRO A 9 0.780 -4.462 -0.874 0.00 0.00 +0.033 C ATOM 50 CG PRO A 9 0.656 -5.723 -0.005 0.00 0.00 +0.021 C ATOM 51 C PRO A 9 0.848 -2.070 0.414 0.00 0.00 +0.234 C ATOM 52 O PRO A 9 0.149 -1.142 0.873 0.00 0.00 -0.274 OA ATOM 53 CD PRO A 9 0.264 -5.215 1.369 0.00 0.00 +0.109 C ATOM 54 N UNK A 10 2.176 -1.835 0.519 0.00 0.00 -0.302 N ATOM 55 H UNK A 10 2.307 -0.932 0.952 0.00 0.00 +0.150 HD ENDROOT BRANCH 34 56 ATOM 56 C UNK A 6 -3.970 2.138 1.064 0.00 0.00 -0.011 C ATOM 57 C UNK A 6 -3.985 3.434 1.905 0.00 0.00 +0.013 C ATOM 58 C UNK A 6 -3.384 1.049 1.981 0.00 0.00 +0.013 C ATOM 59 C UNK A 6 -5.434 1.815 0.721 0.00 0.00 +0.013 C ENDBRANCH 34 56 BRANCH 1 60 ATOM 60 C UNK A 10 3.556 -3.850 0.980 0.00 0.00 +0.060 C BRANCH 60 61 ATOM 61 C UNK A 10 4.953 -4.364 1.288 0.00 0.00 +0.161 C BRANCH 61 63 ATOM 62 C UNK A 10 6.850 -3.936 2.606 0.00 0.00 +0.193 C ATOM 63 O UNK A 10 5.689 -3.377 2.002 0.00 0.00 -0.383 OA ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 1 60 BRANCH 12 64 ATOM 64 C UNK A 2 6.770 1.477 -0.874 0.00 0.00 +0.087 C BRANCH 64 65 ATOM 65 C UNK A 2 7.288 0.730 0.315 0.00 0.00 +0.051 A ATOM 66 N UNK A 2 8.073 -0.394 0.103 0.00 0.00 -0.252 NA ATOM 67 C UNK A 2 8.500 -0.857 1.258 0.00 0.00 +0.156 A ATOM 68 S UNK A 2 7.960 -0.027 2.654 0.00 0.00 -0.084 S ATOM 69 C UNK A 2 7.120 1.073 1.645 0.00 0.00 +0.070 A ENDBRANCH 64 65 ENDBRANCH 12 64 BRANCH 29 70 ATOM 70 C UNK A 5 -2.118 6.218 0.531 0.00 0.00 +0.067 C BRANCH 70 71 ATOM 71 C UNK A 5 -2.330 7.436 -0.344 0.00 0.00 -0.045 A ATOM 72 C UNK A 5 -1.336 8.424 -0.446 0.00 0.00 +0.006 A ATOM 73 C UNK A 5 -1.528 9.540 -1.264 0.00 0.00 +0.038 A ATOM 74 C UNK A 5 -2.710 9.669 -1.980 0.00 0.00 +0.123 A ATOM 75 F UNK A 5 -2.893 10.739 -2.764 0.00 0.00 -0.205 F ATOM 76 C UNK A 5 -3.707 8.705 -1.894 0.00 0.00 +0.038 A ATOM 77 C UNK A 5 -3.519 7.590 -1.075 0.00 0.00 +0.006 A ENDBRANCH 70 71 ENDBRANCH 29 70 BRANCH 39 78 ATOM 78 C UNK A 7 -5.126 -0.973 -2.073 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C UNK A 7 -6.271 -1.943 -1.865 0.00 0.00 -0.045 A ATOM 80 C UNK A 7 -7.338 -1.620 -1.012 0.00 0.00 +0.005 A ATOM 81 C UNK A 7 -8.391 -2.520 -0.823 0.00 0.00 +0.020 A ATOM 82 C UNK A 7 -8.380 -3.747 -1.483 0.00 0.00 +0.041 A ATOM 83 CL UNK A 7 -9.664 -4.862 -1.230 0.00 0.00 -0.084 Cl ATOM 84 C UNK A 7 -7.332 -4.078 -2.338 0.00 0.00 +0.020 A ATOM 85 C UNK A 7 -6.285 -3.175 -2.534 0.00 0.00 +0.005 A ENDBRANCH 78 79 ENDBRANCH 39 78 BRANCH 44 86 ATOM 86 CB PHE A 8 -3.929 -2.731 2.206 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 CG PHE A 8 -4.767 -3.968 2.457 0.00 0.00 -0.045 A ATOM 88 CD2 PHE A 8 -4.511 -4.798 3.556 0.00 0.00 +0.004 A ATOM 89 CE2 PHE A 8 -5.278 -5.943 3.781 0.00 0.00 +0.000 A ATOM 90 CZ PHE A 8 -6.316 -6.271 2.913 0.00 0.00 +0.000 A ATOM 91 CE1 PHE A 8 -6.586 -5.455 1.818 0.00 0.00 +0.000 A ATOM 92 CD1 PHE A 8 -5.819 -4.309 1.595 0.00 0.00 +0.004 A ENDBRANCH 86 87 ENDBRANCH 44 86 TORSDOF 12