REMARK Name = BDB046185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ILE A 14 0.308 -3.732 2.396 0.00 0.00 +0.162 C ATOM 2 C ILE A 14 0.154 -2.200 2.532 0.00 0.00 +0.234 C ATOM 3 O ILE A 14 0.633 -1.615 3.514 0.00 0.00 -0.274 OA ATOM 4 N CYS A 1 -0.386 -1.389 1.587 0.00 0.00 -0.302 N ATOM 5 H CYS A 1 -0.382 -0.439 1.949 0.00 0.00 +0.150 HD ATOM 6 CA CYS A 1 -1.118 -1.567 0.322 0.00 0.00 +0.169 C ATOM 7 C CYS A 1 -2.551 -2.070 0.544 0.00 0.00 +0.235 C ATOM 8 N PHE A 2 -3.467 -1.682 -0.413 0.00 0.00 -0.302 N ATOM 9 H PHE A 2 -3.205 -1.090 -1.197 0.00 0.00 +0.150 HD ATOM 10 CA PHE A 2 -4.918 -1.883 -0.234 0.00 0.00 +0.163 C ATOM 11 C PHE A 2 -5.373 -0.972 0.948 0.00 0.00 +0.237 C ATOM 12 N PRO A 3 -6.651 -1.089 1.422 0.00 0.00 -0.288 N ATOM 13 CA PRO A 3 -7.887 -1.392 0.710 0.00 0.00 +0.162 C ATOM 14 C PRO A 3 -8.780 -0.122 0.638 0.00 0.00 +0.234 C ATOM 15 N ASP A 4 -8.466 0.920 -0.181 0.00 0.00 -0.302 N ATOM 16 H ASP A 4 -9.058 1.732 -0.013 0.00 0.00 +0.150 HD ATOM 17 CA ASP A 4 -7.718 0.956 -1.439 0.00 0.00 +0.169 C ATOM 18 C ASP A 4 -7.170 2.388 -1.596 0.00 0.00 +0.234 C ATOM 19 N GLY A 5 -6.153 2.648 -2.461 0.00 0.00 -0.305 N ATOM 20 H GLY A 5 -5.936 3.639 -2.507 0.00 0.00 +0.149 HD ATOM 21 CA GLY A 5 -5.331 1.730 -3.237 0.00 0.00 +0.200 C ATOM 22 C GLY A 5 -4.183 1.091 -2.453 0.00 0.00 +0.231 C ATOM 23 N ARG A 6 -3.450 1.800 -1.554 0.00 0.00 -0.303 N ATOM 24 H ARG A 6 -2.766 1.215 -1.095 0.00 0.00 +0.149 HD ATOM 25 CA ARG A 6 -3.165 3.236 -1.571 0.00 0.00 +0.159 C ATOM 26 C ARG A 6 -1.808 3.530 -2.261 0.00 0.00 +0.234 C ATOM 27 N CYS A 7 -0.612 3.034 -1.841 0.00 0.00 -0.302 N ATOM 28 H CYS A 7 0.153 3.399 -2.395 0.00 0.00 +0.150 HD ATOM 29 CA CYS A 7 -0.247 2.293 -0.627 0.00 0.00 +0.169 C ATOM 30 CB CYS A 7 0.940 1.342 -0.832 0.00 0.00 +0.112 C ATOM 31 SG CYS A 7 0.610 0.169 -2.208 0.00 0.00 -0.091 S ATOM 32 SG CYS A 1 1.127 -1.655 -1.419 0.00 0.00 -0.091 S ATOM 33 C CYS A 7 0.015 3.193 0.588 0.00 0.00 +0.235 C ATOM 34 O CYS A 7 -0.071 2.742 1.730 0.00 0.00 -0.274 OA ATOM 35 N THR A 8 0.302 4.514 0.388 0.00 0.00 -0.300 N ATOM 36 H THR A 8 0.203 5.021 1.271 0.00 0.00 +0.150 HD ATOM 37 CA THR A 8 1.487 4.995 -0.346 0.00 0.00 +0.187 C ATOM 38 C THR A 8 2.360 5.723 0.705 0.00 0.00 +0.236 C ATOM 39 O THR A 8 1.841 6.262 1.686 0.00 0.00 -0.274 OA ATOM 40 N LYS A 9 3.708 5.877 0.500 0.00 0.00 -0.302 N ATOM 41 H LYS A 9 4.074 6.393 1.298 0.00 0.00 +0.150 HD ATOM 42 CA LYS A 9 4.620 4.777 0.142 0.00 0.00 +0.159 C ATOM 43 C LYS A 9 5.175 4.233 1.479 0.00 0.00 +0.234 C ATOM 44 O LYS A 9 5.063 4.882 2.523 0.00 0.00 -0.274 OA ATOM 45 N SER A 10 5.898 3.086 1.514 0.00 0.00 -0.301 N ATOM 46 H SER A 10 6.160 2.833 2.465 0.00 0.00 +0.150 HD ATOM 47 CA SER A 10 5.972 1.959 0.560 0.00 0.00 +0.184 C ATOM 48 C SER A 10 4.797 1.014 0.916 0.00 0.00 +0.236 C ATOM 49 O SER A 10 3.681 1.524 1.158 0.00 0.00 -0.274 OA ATOM 50 N ILE A 11 4.823 -0.334 0.927 0.00 0.00 -0.302 N ATOM 51 H ILE A 11 3.928 -0.706 1.258 0.00 0.00 +0.150 HD ATOM 52 CA ILE A 11 5.688 -1.385 0.354 0.00 0.00 +0.162 C ATOM 53 C ILE A 11 4.676 -2.466 -0.131 0.00 0.00 +0.237 C ATOM 54 O ILE A 11 3.611 -2.614 0.476 0.00 0.00 -0.274 OA ATOM 55 N PRO A 12 4.988 -3.270 -1.200 0.00 0.00 -0.288 N ATOM 56 CA PRO A 12 4.080 -4.361 -1.580 0.00 0.00 +0.162 C ATOM 57 CB PRO A 12 4.407 -4.617 -3.060 0.00 0.00 +0.033 C ATOM 58 CG PRO A 12 5.852 -4.143 -3.204 0.00 0.00 +0.021 C ATOM 59 C PRO A 12 4.338 -5.660 -0.776 0.00 0.00 +0.237 C ATOM 60 O PRO A 12 5.441 -6.219 -0.832 0.00 0.00 -0.274 OA ATOM 61 N PRO A 13 3.281 -6.232 -0.092 0.00 0.00 -0.288 N ATOM 62 CA PRO A 13 2.135 -5.549 0.533 0.00 0.00 +0.162 C ATOM 63 CB PRO A 13 1.181 -6.713 0.764 0.00 0.00 +0.033 C ATOM 64 CG PRO A 13 2.102 -7.866 1.159 0.00 0.00 +0.021 C ATOM 65 C PRO A 13 2.559 -4.888 1.864 0.00 0.00 +0.234 C ATOM 66 O PRO A 13 3.619 -5.160 2.439 0.00 0.00 -0.274 OA ATOM 67 CD PRO A 13 3.424 -7.573 0.452 0.00 0.00 +0.109 C ATOM 68 CD PRO A 12 5.901 -2.942 -2.275 0.00 0.00 +0.109 C ATOM 69 O ARG A 6 -1.791 4.259 -3.260 0.00 0.00 -0.274 OA ATOM 70 O GLY A 5 -3.851 -0.083 -2.647 0.00 0.00 -0.274 OA ATOM 71 O ASP A 4 -7.676 3.345 -1.005 0.00 0.00 -0.274 OA ATOM 72 O PRO A 3 -9.771 0.021 1.365 0.00 0.00 -0.274 OA ATOM 73 CB PRO A 3 -8.511 -2.424 1.652 0.00 0.00 +0.033 C ATOM 74 CG PRO A 3 -8.141 -1.922 3.055 0.00 0.00 +0.021 C ATOM 75 CD PRO A 3 -6.895 -1.055 2.850 0.00 0.00 +0.109 C ATOM 76 O PHE A 2 -4.602 -0.148 1.456 0.00 0.00 -0.274 OA ATOM 77 O CYS A 1 -2.856 -2.781 1.495 0.00 0.00 -0.274 OA ATOM 78 CB CYS A 1 -0.446 -2.356 -0.801 0.00 0.00 +0.112 C ATOM 79 N ILE A 14 1.762 -3.952 2.445 0.00 0.00 -0.302 N ATOM 80 H ILE A 14 2.226 -3.502 3.230 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 81 ATOM 81 CB ILE A 11 6.669 -1.947 1.421 0.00 0.00 +0.015 C ATOM 82 CG2 ILE A 11 5.955 -2.735 2.530 0.00 0.00 +0.010 C BRANCH 81 83 ATOM 83 CG1 ILE A 11 7.801 -2.826 0.850 0.00 0.00 +0.002 C ATOM 84 CD1 ILE A 11 8.853 -2.035 0.088 0.00 0.00 +0.004 C ENDBRANCH 81 83 ENDBRANCH 52 81 BRANCH 37 85 ATOM 85 CB THR A 8 1.081 5.926 -1.514 0.00 0.00 +0.141 C ATOM 86 CG2 THR A 8 1.105 7.427 -1.229 0.00 0.00 +0.040 C BRANCH 85 87 ATOM 87 OG1 THR A 8 1.907 5.646 -2.664 0.00 0.00 -0.390 OA ATOM 88 HG1 THR A 8 1.765 6.396 -3.273 0.00 0.00 +0.210 HD ENDBRANCH 85 87 ENDBRANCH 37 85 BRANCH 1 89 ATOM 89 CB ILE A 14 -0.326 -4.553 3.567 0.00 0.00 +0.015 C ATOM 90 CG2 ILE A 14 0.034 -4.036 4.970 0.00 0.00 +0.010 C BRANCH 89 92 ATOM 91 CD1 ILE A 14 -2.449 -5.769 4.328 0.00 0.00 +0.004 C ATOM 92 CG1 ILE A 14 -1.847 -4.704 3.421 0.00 0.00 +0.002 C ENDBRANCH 89 92 ENDBRANCH 1 89 BRANCH 47 93 ATOM 93 CB SER A 10 7.406 1.438 0.610 0.00 0.00 +0.187 C BRANCH 93 94 ATOM 94 OG SER A 10 7.816 1.176 1.947 0.00 0.00 -0.393 OA ATOM 95 H SER A 10 8.769 0.972 1.925 0.00 0.00 +0.209 HD ENDBRANCH 93 94 ENDBRANCH 47 93 BRANCH 25 96 ATOM 96 CB ARG A 6 -3.353 3.838 -0.180 0.00 0.00 +0.033 C BRANCH 96 97 ATOM 97 CG ARG A 6 -3.312 5.371 -0.208 0.00 0.00 +0.023 C BRANCH 97 98 ATOM 98 CD ARG A 6 -3.819 6.018 1.085 0.00 0.00 +0.115 C BRANCH 98 99 ATOM 99 NE ARG A 6 -3.030 5.652 2.242 0.00 0.00 -0.356 N ATOM 100 HE ARG A 6 -3.201 4.716 2.593 0.00 0.00 +0.162 HD BRANCH 99 101 ATOM 101 CZ ARG A 6 -1.768 6.086 2.447 0.00 0.00 +0.188 C ATOM 102 NH1 ARG A 6 -1.131 6.915 1.703 0.00 0.00 -0.269 NA ATOM 103 HH1 ARG A 6 -0.179 7.044 2.065 0.00 0.00 +0.190 HD BRANCH 101 104 ATOM 104 NH2 ARG A 6 -1.219 5.492 3.521 0.00 0.00 -0.370 N ATOM 105 HH21 ARG A 6 -0.326 5.866 3.822 0.00 0.00 +0.159 HD ATOM 106 HH22 ARG A 6 -1.862 5.425 4.306 0.00 0.00 +0.159 HD ENDBRANCH 101 104 ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 25 96 BRANCH 42 107 ATOM 107 CB LYS A 9 5.824 5.279 -0.674 0.00 0.00 +0.032 C BRANCH 107 108 ATOM 108 CG LYS A 9 5.483 5.965 -1.997 0.00 0.00 +0.003 C BRANCH 108 109 ATOM 109 CD LYS A 9 5.383 7.488 -1.867 0.00 0.00 +0.015 C BRANCH 109 110 ATOM 110 CE LYS A 9 5.291 8.200 -3.221 0.00 0.00 +0.077 C BRANCH 110 111 ATOM 111 NZ LYS A 9 4.028 7.946 -3.910 0.00 0.00 -0.330 NA ATOM 112 HZ1 LYS A 9 3.809 6.952 -3.866 0.00 0.00 +0.118 HD ATOM 113 HZ2 LYS A 9 3.284 8.430 -3.402 0.00 0.00 +0.118 HD ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 42 107 BRANCH 17 114 ATOM 114 CB ASP A 4 -8.661 0.684 -2.619 0.00 0.00 +0.152 C BRANCH 114 115 ATOM 115 CG ASP A 4 -8.515 -0.699 -3.166 0.00 0.00 +0.307 C ATOM 116 OD1 ASP A 4 -7.803 -1.591 -2.735 0.00 0.00 -0.251 OA BRANCH 115 117 ATOM 117 OD2 ASP A 4 -9.289 -0.894 -4.250 0.00 0.00 -0.481 OA ATOM 118 HD2 ASP A 4 -9.156 -1.830 -4.511 0.00 0.00 +0.295 HD ENDBRANCH 115 117 ENDBRANCH 114 115 ENDBRANCH 17 114 BRANCH 10 119 ATOM 119 CB PHE A 2 -5.287 -3.372 -0.088 0.00 0.00 +0.067 C BRANCH 119 120 ATOM 120 CG PHE A 2 -4.711 -4.240 -1.189 0.00 0.00 -0.045 A ATOM 121 CD2 PHE A 2 -3.709 -5.176 -0.906 0.00 0.00 +0.004 A ATOM 122 CE2 PHE A 2 -3.173 -5.972 -1.922 0.00 0.00 +0.000 A ATOM 123 CZ PHE A 2 -3.629 -5.832 -3.229 0.00 0.00 +0.000 A ATOM 124 CE1 PHE A 2 -4.620 -4.897 -3.527 0.00 0.00 +0.000 A ATOM 125 CD1 PHE A 2 -5.162 -4.105 -2.512 0.00 0.00 +0.004 A ENDBRANCH 119 120 ENDBRANCH 10 119 TORSDOF 24