REMARK Name = BDB063401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA MET A 2 -5.455 -0.848 0.853 0.00 0.00 +0.162 C ATOM 2 C MET A 2 -5.043 -0.614 2.324 0.00 0.00 +0.234 C ATOM 3 O MET A 2 -5.225 -1.483 3.177 0.00 0.00 -0.274 OA ATOM 4 N VAL A 1 -4.513 0.569 2.741 0.00 0.00 -0.302 N ATOM 5 H VAL A 1 -4.200 0.457 3.704 0.00 0.00 +0.150 HD ATOM 6 CA VAL A 1 -3.756 1.586 1.975 0.00 0.00 +0.169 C ATOM 7 C VAL A 1 -2.292 1.095 1.867 0.00 0.00 +0.234 C ATOM 8 O VAL A 1 -1.884 0.180 2.595 0.00 0.00 -0.274 OA ATOM 9 N MET A 2 -1.380 1.638 1.019 0.00 0.00 -0.302 N ATOM 10 H MET A 2 -0.475 1.186 1.133 0.00 0.00 +0.150 HD ATOM 11 CA MET A 2 -1.438 2.629 -0.075 0.00 0.00 +0.160 C ATOM 12 C MET A 2 -1.466 4.069 0.470 0.00 0.00 +0.234 C ATOM 13 O MET A 2 -2.506 4.731 0.510 0.00 0.00 -0.274 OA ATOM 14 N UNK A 3 -0.371 4.608 1.089 0.00 0.00 -0.300 N ATOM 15 H UNK A 3 -0.677 5.473 1.534 0.00 0.00 +0.150 HD ATOM 16 C UNK A 3 0.971 4.803 0.499 0.00 0.00 +0.190 C ATOM 17 C UNK A 3 1.660 3.556 -0.044 0.00 0.00 +0.129 C ATOM 18 C UNK A 3 3.153 3.747 -0.130 0.00 0.00 +0.216 C ATOM 19 O UNK A 3 3.686 4.845 0.020 0.00 0.00 -0.276 OA ATOM 20 N UNK A 3 3.959 2.684 -0.416 0.00 0.00 -0.304 N ATOM 21 H UNK A 3 4.928 2.991 -0.440 0.00 0.00 +0.149 HD ATOM 22 C UNK A 3 3.784 1.263 -0.059 0.00 0.00 +0.163 C ATOM 23 C UNK A 3 2.735 0.509 -0.919 0.00 0.00 +0.234 C ATOM 24 O UNK A 3 1.659 1.012 -1.245 0.00 0.00 -0.274 OA ATOM 25 N UNK A 3 2.979 -0.766 -1.325 0.00 0.00 -0.302 N ATOM 26 H UNK A 3 2.243 -1.172 -1.898 0.00 0.00 +0.150 HD ATOM 27 C UNK A 3 4.089 -1.679 -1.024 0.00 0.00 +0.163 C ATOM 28 C UNK A 3 3.581 -3.126 -1.219 0.00 0.00 +0.234 C ATOM 29 O UNK A 3 2.627 -3.377 -1.959 0.00 0.00 -0.274 OA ATOM 30 N UNK A 3 4.250 -4.163 -0.626 0.00 0.00 -0.302 N ATOM 31 H UNK A 3 3.893 -5.072 -0.905 0.00 0.00 +0.150 HD ATOM 32 C UNK A 3 4.970 -4.137 0.652 0.00 0.00 +0.164 C ATOM 33 C UNK A 3 4.081 -4.532 1.847 0.00 0.00 +0.090 C ATOM 34 C UNK A 3 2.806 -3.775 1.900 0.00 0.00 +0.085 A ATOM 35 N UNK A 3 2.779 -2.410 1.941 0.00 0.00 -0.134 NA ATOM 36 N UNK A 3 1.515 -2.018 1.823 0.00 0.00 -0.065 NA ATOM 37 N UNK A 3 0.745 -3.125 1.729 0.00 0.00 -0.243 N ATOM 38 C UNK A 3 -0.693 -3.002 1.555 0.00 0.00 +0.240 C ATOM 39 C UNK A 3 -1.265 -4.038 0.611 0.00 0.00 +0.235 C ATOM 40 O UNK A 3 -0.964 -5.233 0.668 0.00 0.00 -0.274 OA ATOM 41 N VAL A 1 -2.140 -3.674 -0.373 0.00 0.00 -0.302 N ATOM 42 H VAL A 1 -2.488 -4.530 -0.813 0.00 0.00 +0.150 HD ATOM 43 CA VAL A 1 -3.125 -2.582 -0.359 0.00 0.00 +0.161 C ATOM 44 C VAL A 1 -4.401 -3.131 0.326 0.00 0.00 +0.234 C ATOM 45 O VAL A 1 -4.535 -4.334 0.569 0.00 0.00 -0.274 OA ATOM 46 C UNK A 3 1.515 -4.247 1.853 0.00 0.00 +0.134 A ATOM 47 N MET A 2 -5.433 -2.307 0.643 0.00 0.00 -0.302 N ATOM 48 H MET A 2 -6.107 -2.819 1.212 0.00 0.00 +0.150 HD ENDROOT BRANCH 32 49 ATOM 49 C UNK A 3 6.125 -5.143 0.566 0.00 0.00 +0.231 C ATOM 50 O UNK A 3 6.149 -6.084 -0.222 0.00 0.00 -0.274 OA ATOM 51 N UNK A 3 7.144 -4.962 1.454 0.00 0.00 -0.328 N ATOM 52 H UNK A 3 7.121 -4.303 2.218 0.00 0.00 +0.145 HD ATOM 53 H UNK A 3 7.886 -5.655 1.446 0.00 0.00 +0.145 HD ENDBRANCH 32 49 BRANCH 43 54 ATOM 54 CB VAL A 1 -3.412 -2.093 -1.807 0.00 0.00 +0.012 C ATOM 55 CG2 VAL A 1 -3.971 -3.196 -2.722 0.00 0.00 +0.009 C ATOM 56 CG1 VAL A 1 -2.150 -1.494 -2.445 0.00 0.00 +0.009 C ENDBRANCH 43 54 BRANCH 16 57 ATOM 57 C UNK A 3 0.846 5.855 -0.610 0.00 0.00 +0.326 C ATOM 58 O UNK A 3 0.342 5.674 -1.708 0.00 0.00 -0.249 OA BRANCH 57 59 ATOM 59 O UNK A 3 1.268 7.072 -0.218 0.00 0.00 -0.479 OA ATOM 60 H UNK A 3 1.120 7.659 -0.989 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 16 57 BRANCH 1 61 ATOM 61 CB MET A 2 -6.890 -0.343 0.525 0.00 0.00 +0.015 C ATOM 62 CG2 MET A 2 -7.899 -0.660 1.645 0.00 0.00 +0.010 C BRANCH 61 64 ATOM 63 CD1 MET A 2 -6.345 1.493 -1.163 0.00 0.00 +0.004 C ATOM 64 CG1 MET A 2 -6.986 1.151 0.172 0.00 0.00 +0.002 C ENDBRANCH 61 64 ENDBRANCH 1 61 BRANCH 11 65 ATOM 65 CB MET A 2 -2.552 2.350 -1.090 0.00 0.00 +0.042 C BRANCH 65 66 ATOM 66 CG MET A 2 -2.138 2.836 -2.482 0.00 0.00 +0.071 C BRANCH 66 67 ATOM 67 SD MET A 2 -3.382 2.325 -3.707 0.00 0.00 -0.164 S ATOM 68 CE MET A 2 -2.328 2.323 -5.175 0.00 0.00 +0.084 C ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 11 65 BRANCH 22 69 ATOM 69 C UNK A 3 3.555 1.023 1.444 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 C UNK A 3 4.790 1.268 2.283 0.00 0.00 -0.045 A ATOM 71 C UNK A 3 5.142 2.565 2.683 0.00 0.00 +0.005 A ATOM 72 C UNK A 3 6.283 2.779 3.466 0.00 0.00 +0.020 A ATOM 73 C UNK A 3 7.065 1.705 3.860 0.00 0.00 +0.041 A ATOM 74 CL UNK A 3 8.464 1.974 4.829 0.00 0.00 -0.084 Cl ATOM 75 C UNK A 3 6.728 0.408 3.475 0.00 0.00 +0.020 A ATOM 76 C UNK A 3 5.592 0.191 2.686 0.00 0.00 +0.005 A ENDBRANCH 69 70 ENDBRANCH 22 69 BRANCH 27 77 ATOM 77 C UNK A 3 5.341 -1.453 -1.893 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C UNK A 3 5.083 -1.427 -3.376 0.00 0.00 -0.038 A ATOM 79 C UNK A 3 4.798 -0.288 -4.106 0.00 0.00 +0.049 A ATOM 80 S UNK A 3 4.558 -0.610 -5.768 0.00 0.00 -0.105 S ATOM 81 C UNK A 3 4.844 -2.274 -5.539 0.00 0.00 +0.045 A ATOM 82 C UNK A 3 5.108 -2.582 -4.226 0.00 0.00 +0.011 A ENDBRANCH 77 78 ENDBRANCH 27 77 BRANCH 6 83 ATOM 83 CB VAL A 1 -3.789 2.900 2.761 0.00 0.00 +0.152 C BRANCH 83 84 ATOM 84 CG VAL A 1 -4.909 3.817 2.368 0.00 0.00 +0.307 C ATOM 85 OD1 VAL A 1 -5.511 4.550 3.135 0.00 0.00 -0.251 OA BRANCH 84 86 ATOM 86 OD2 VAL A 1 -5.183 3.837 1.054 0.00 0.00 -0.481 OA ATOM 87 HD2 VAL A 1 -5.829 4.569 0.953 0.00 0.00 +0.295 HD ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 6 83 TORSDOF 16