USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 142 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 ARG H1 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ -171:sc= 0 (180deg=-0.0426) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.456 -1.661 -0.023 1.00 0.00 N ATOM 2 CA ARG A 1 12.592 -1.001 0.603 1.00 0.00 C ATOM 3 C ARG A 1 12.989 0.228 -0.203 1.00 0.00 C ATOM 4 O ARG A 1 14.172 0.492 -0.419 1.00 0.00 O ATOM 5 CB ARG A 1 13.779 -1.964 0.743 1.00 0.00 C ATOM 6 CG ARG A 1 13.472 -3.189 1.593 1.00 0.00 C ATOM 7 CD ARG A 1 12.842 -2.797 2.921 1.00 0.00 C ATOM 8 NE ARG A 1 12.365 -3.957 3.673 1.00 0.00 N ATOM 9 CZ ARG A 1 11.494 -3.881 4.681 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.948 -2.712 5.003 1.00 0.00 N ATOM 11 NH2 ARG A 1 11.149 -4.978 5.347 1.00 0.00 N ATOM 0 H3 ARG A 1 11.095 -2.405 0.608 1.00 0.00 H new ATOM 0 HA ARG A 1 12.300 -0.685 1.605 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.091 -2.289 -0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.621 -1.429 1.182 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.798 -3.851 1.050 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.390 -3.748 1.775 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.572 -2.253 3.521 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.009 -2.117 2.739 1.00 0.00 H new ATOM 0 HE ARG A 1 12.719 -4.877 3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.195 -1.872 4.479 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.282 -2.655 5.774 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.550 -5.879 5.088 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.483 -4.919 6.117 1.00 0.00 H new ATOM 25 N ARG A 2 11.981 0.976 -0.641 1.00 0.00 N ATOM 26 CA ARG A 2 12.189 2.191 -1.425 1.00 0.00 C ATOM 27 C ARG A 2 10.995 3.129 -1.291 1.00 0.00 C ATOM 28 O ARG A 2 11.156 4.304 -0.981 1.00 0.00 O ATOM 29 CB ARG A 2 12.412 1.864 -2.909 1.00 0.00 C ATOM 30 CG ARG A 2 13.847 1.493 -3.262 1.00 0.00 C ATOM 31 CD ARG A 2 14.808 2.635 -2.958 1.00 0.00 C ATOM 32 NE ARG A 2 16.183 2.336 -3.378 1.00 0.00 N ATOM 33 CZ ARG A 2 16.981 1.443 -2.782 1.00 0.00 C ATOM 34 NH1 ARG A 2 16.571 0.780 -1.705 1.00 0.00 N ATOM 35 NH2 ARG A 2 18.202 1.223 -3.262 1.00 0.00 N ATOM 0 H ARG A 2 11.000 0.759 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 2 13.081 2.681 -1.035 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.757 1.039 -3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.114 2.725 -3.507 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.144 0.607 -2.701 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.908 1.236 -4.319 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.465 3.539 -3.462 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.795 2.842 -1.888 1.00 0.00 H new ATOM 0 HE ARG A 2 16.555 2.845 -4.180 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.640 0.950 -1.325 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.188 0.101 -1.258 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.527 1.735 -4.082 1.00 0.00 H new ATOM 0 HH22 ARG A 2 18.813 0.543 -2.810 1.00 0.00 H new ATOM 49 N ILE A 3 9.798 2.600 -1.530 1.00 0.00 N ATOM 50 CA ILE A 3 8.575 3.394 -1.442 1.00 0.00 C ATOM 51 C ILE A 3 7.427 2.572 -0.864 1.00 0.00 C ATOM 52 O ILE A 3 7.313 1.370 -1.128 1.00 0.00 O ATOM 53 CB ILE A 3 8.139 3.949 -2.822 1.00 0.00 C ATOM 54 CG1 ILE A 3 8.095 2.827 -3.866 1.00 0.00 C ATOM 55 CG2 ILE A 3 9.067 5.071 -3.272 1.00 0.00 C ATOM 56 CD1 ILE A 3 7.581 3.270 -5.219 1.00 0.00 C ATOM 0 H ILE A 3 9.648 1.624 -1.786 1.00 0.00 H new ATOM 0 HA ILE A 3 8.802 4.231 -0.781 1.00 0.00 H new ATOM 0 HB ILE A 3 7.135 4.361 -2.722 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.097 2.415 -3.986 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.462 2.022 -3.493 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.742 5.445 -4.243 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.039 5.881 -2.543 1.00 0.00 H new ATOM 0 HG23 ILE A 3 10.085 4.691 -3.352 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.579 2.422 -5.903 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.566 3.654 -5.115 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.227 4.054 -5.615 1.00 0.00 H new ATOM 68 N CYS A 4 6.582 3.228 -0.081 1.00 0.00 N ATOM 69 CA CYS A 4 5.433 2.579 0.537 1.00 0.00 C ATOM 70 C CYS A 4 4.141 3.062 -0.122 1.00 0.00 C ATOM 71 O CYS A 4 4.010 4.243 -0.438 1.00 0.00 O ATOM 72 CB CYS A 4 5.378 2.895 2.036 1.00 0.00 C ATOM 73 SG CYS A 4 6.856 2.397 2.983 1.00 0.00 S ATOM 0 H CYS A 4 6.672 4.219 0.143 1.00 0.00 H new ATOM 0 HA CYS A 4 5.536 1.502 0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.229 3.968 2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.506 2.400 2.465 1.00 0.00 H new ATOM 78 N ARG A 5 3.185 2.161 -0.317 1.00 0.00 N ATOM 79 CA ARG A 5 1.910 2.520 -0.916 1.00 0.00 C ATOM 80 C ARG A 5 0.765 1.841 -0.170 1.00 0.00 C ATOM 81 O ARG A 5 0.641 0.615 -0.177 1.00 0.00 O ATOM 82 CB ARG A 5 1.883 2.151 -2.406 1.00 0.00 C ATOM 83 CG ARG A 5 2.258 0.706 -2.700 1.00 0.00 C ATOM 84 CD ARG A 5 2.164 0.396 -4.185 1.00 0.00 C ATOM 85 NE ARG A 5 3.060 1.239 -4.982 1.00 0.00 N ATOM 86 CZ ARG A 5 3.169 1.163 -6.310 1.00 0.00 C ATOM 87 NH1 ARG A 5 2.446 0.278 -6.990 1.00 0.00 N ATOM 88 NH2 ARG A 5 4.003 1.974 -6.956 1.00 0.00 N ATOM 0 H ARG A 5 3.271 1.176 -0.068 1.00 0.00 H new ATOM 0 HA ARG A 5 1.784 3.600 -0.835 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.884 2.342 -2.797 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.567 2.808 -2.944 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.273 0.514 -2.351 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.599 0.038 -2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.410 -0.653 -4.352 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.137 0.540 -4.521 1.00 0.00 H new ATOM 0 HE ARG A 5 3.635 1.925 -4.492 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.806 -0.345 -6.497 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.531 0.222 -8.005 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.559 2.653 -6.436 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.087 1.916 -7.971 1.00 0.00 H new ATOM 102 N CYS A 6 -0.069 2.632 0.479 1.00 0.00 N ATOM 103 CA CYS A 6 -1.192 2.086 1.222 1.00 0.00 C ATOM 104 C CYS A 6 -2.464 2.171 0.392 1.00 0.00 C ATOM 105 O CYS A 6 -2.825 3.241 -0.094 1.00 0.00 O ATOM 106 CB CYS A 6 -1.384 2.825 2.546 1.00 0.00 C ATOM 107 SG CYS A 6 0.086 2.852 3.633 1.00 0.00 S ATOM 0 H CYS A 6 0.008 3.649 0.508 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.976 1.040 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.679 3.852 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.209 2.362 3.087 1.00 0.00 H new ATOM 112 N ILE A 7 -3.141 1.045 0.238 1.00 0.00 N ATOM 113 CA ILE A 7 -4.378 1.003 -0.528 1.00 0.00 C ATOM 114 C ILE A 7 -5.544 0.706 0.397 1.00 0.00 C ATOM 115 O ILE A 7 -5.540 -0.295 1.115 1.00 0.00 O ATOM 116 CB ILE A 7 -4.344 -0.070 -1.632 1.00 0.00 C ATOM 117 CG1 ILE A 7 -3.033 -0.006 -2.428 1.00 0.00 C ATOM 118 CG2 ILE A 7 -5.541 0.083 -2.562 1.00 0.00 C ATOM 119 CD1 ILE A 7 -2.823 1.300 -3.169 1.00 0.00 C ATOM 0 H ILE A 7 -2.856 0.148 0.632 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.495 1.978 -1.001 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.398 -1.047 -1.152 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.198 -0.163 -1.745 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.016 -0.826 -3.146 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.501 -0.683 -3.336 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.462 -0.027 -1.990 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.517 1.069 -3.026 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.875 1.265 -3.706 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.637 1.451 -3.878 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.806 2.124 -2.456 1.00 0.00 H new ATOM 131 N CYS A 8 -6.534 1.573 0.370 1.00 0.00 N ATOM 132 CA CYS A 8 -7.721 1.428 1.203 1.00 0.00 C ATOM 133 C CYS A 8 -8.920 2.084 0.531 1.00 0.00 C ATOM 134 O CYS A 8 -8.774 3.074 -0.184 1.00 0.00 O ATOM 135 CB CYS A 8 -7.497 2.051 2.590 1.00 0.00 C ATOM 136 SG CYS A 8 -6.221 1.219 3.598 1.00 0.00 S ATOM 0 H CYS A 8 -6.544 2.399 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.918 0.363 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.217 3.097 2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.440 2.037 3.137 1.00 0.00 H new ATOM 141 N GLY A 9 -10.098 1.522 0.757 1.00 0.00 N ATOM 142 CA GLY A 9 -11.304 2.058 0.170 1.00 0.00 C ATOM 143 C GLY A 9 -12.543 1.648 0.940 1.00 0.00 C ATOM 144 O GLY A 9 -12.496 1.488 2.158 1.00 0.00 O ATOM 0 H GLY A 9 -10.238 0.698 1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.240 3.146 0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.388 1.715 -0.861 1.00 0.00 H new ATOM 148 N ARG A 10 -13.651 1.482 0.230 1.00 0.00 N ATOM 149 CA ARG A 10 -14.917 1.104 0.840 1.00 0.00 C ATOM 150 C ARG A 10 -14.993 -0.396 1.145 1.00 0.00 C ATOM 151 O ARG A 10 -15.978 -1.057 0.810 1.00 0.00 O ATOM 152 CB ARG A 10 -16.088 1.522 -0.058 1.00 0.00 C ATOM 153 CG ARG A 10 -16.026 0.949 -1.468 1.00 0.00 C ATOM 154 CD ARG A 10 -17.314 1.216 -2.234 1.00 0.00 C ATOM 155 NE ARG A 10 -18.486 0.629 -1.575 1.00 0.00 N ATOM 156 CZ ARG A 10 -18.714 -0.685 -1.461 1.00 0.00 C ATOM 157 NH1 ARG A 10 -17.885 -1.565 -2.015 1.00 0.00 N ATOM 158 NH2 ARG A 10 -19.786 -1.116 -0.801 1.00 0.00 N ATOM 0 H ARG A 10 -13.697 1.605 -0.781 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.984 1.631 1.792 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.021 1.207 0.410 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.114 2.610 -0.120 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.185 1.388 -2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.847 -0.125 -1.418 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.458 2.292 -2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.225 0.810 -3.242 1.00 0.00 H new ATOM 0 HE ARG A 10 -19.175 1.267 -1.176 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.068 -1.240 -2.532 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.066 -2.565 -1.923 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.432 -0.446 -0.384 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.962 -2.117 -0.713 1.00 0.00 H new ATOM 172 N GLY A 11 -13.964 -0.923 1.786 1.00 0.00 N ATOM 173 CA GLY A 11 -13.955 -2.332 2.134 1.00 0.00 C ATOM 174 C GLY A 11 -12.557 -2.873 2.336 1.00 0.00 C ATOM 175 O GLY A 11 -12.242 -3.436 3.381 1.00 0.00 O ATOM 0 H GLY A 11 -13.134 -0.404 2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.533 -2.481 3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.450 -2.900 1.346 1.00 0.00 H new ATOM 179 N ILE A 12 -11.714 -2.697 1.332 1.00 0.00 N ATOM 180 CA ILE A 12 -10.341 -3.167 1.398 1.00 0.00 C ATOM 181 C ILE A 12 -9.439 -2.094 2.002 1.00 0.00 C ATOM 182 O ILE A 12 -9.654 -0.903 1.790 1.00 0.00 O ATOM 183 CB ILE A 12 -9.819 -3.575 -0.005 1.00 0.00 C ATOM 184 CG1 ILE A 12 -8.391 -4.128 0.075 1.00 0.00 C ATOM 185 CG2 ILE A 12 -9.883 -2.401 -0.973 1.00 0.00 C ATOM 186 CD1 ILE A 12 -8.283 -5.426 0.849 1.00 0.00 C ATOM 0 H ILE A 12 -11.958 -2.230 0.459 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.321 -4.049 2.038 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.468 -4.365 -0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.015 -4.286 -0.936 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.748 -3.382 0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -9.512 -2.713 -1.949 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -10.915 -2.064 -1.068 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.268 -1.584 -0.595 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.244 -5.756 0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -8.628 -5.270 1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.899 -6.187 0.370 1.00 0.00 H new ATOM 198 N CYS A 13 -8.442 -2.527 2.754 1.00 0.00 N ATOM 199 CA CYS A 13 -7.504 -1.613 3.388 1.00 0.00 C ATOM 200 C CYS A 13 -6.258 -2.375 3.819 1.00 0.00 C ATOM 201 O CYS A 13 -6.242 -3.033 4.859 1.00 0.00 O ATOM 202 CB CYS A 13 -8.153 -0.923 4.594 1.00 0.00 C ATOM 203 SG CYS A 13 -7.240 0.531 5.217 1.00 0.00 S ATOM 0 H CYS A 13 -8.259 -3.513 2.942 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.221 -0.844 2.670 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.161 -0.613 4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.251 -1.648 5.402 1.00 0.00 H new ATOM 208 N ARG A 14 -5.220 -2.292 3.002 1.00 0.00 N ATOM 209 CA ARG A 14 -3.966 -2.972 3.278 1.00 0.00 C ATOM 210 C ARG A 14 -2.817 -2.201 2.637 1.00 0.00 C ATOM 211 O ARG A 14 -2.854 -1.895 1.445 1.00 0.00 O ATOM 212 CB ARG A 14 -4.025 -4.418 2.754 1.00 0.00 C ATOM 213 CG ARG A 14 -2.815 -5.268 3.116 1.00 0.00 C ATOM 214 CD ARG A 14 -1.708 -5.148 2.078 1.00 0.00 C ATOM 215 NE ARG A 14 -0.447 -5.733 2.539 1.00 0.00 N ATOM 216 CZ ARG A 14 -0.222 -7.043 2.676 1.00 0.00 C ATOM 217 NH1 ARG A 14 -1.156 -7.926 2.333 1.00 0.00 N ATOM 218 NH2 ARG A 14 0.949 -7.469 3.142 1.00 0.00 N ATOM 0 H ARG A 14 -5.223 -1.755 2.135 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.799 -3.011 4.354 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.921 -4.898 3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.126 -4.395 1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.434 -4.962 4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.118 -6.311 3.206 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.020 -5.643 1.158 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.551 -4.097 1.837 1.00 0.00 H new ATOM 0 HE ARG A 14 0.314 -5.095 2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.050 -7.604 1.963 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.978 -8.925 2.440 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.673 -6.796 3.394 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.123 -8.469 3.247 1.00 0.00 H new ATOM 232 N CYS A 15 -1.807 -1.876 3.427 1.00 0.00 N ATOM 233 CA CYS A 15 -0.673 -1.134 2.921 1.00 0.00 C ATOM 234 C CYS A 15 0.433 -2.074 2.445 1.00 0.00 C ATOM 235 O CYS A 15 0.645 -3.147 3.015 1.00 0.00 O ATOM 236 CB CYS A 15 -0.136 -0.165 3.976 1.00 0.00 C ATOM 237 SG CYS A 15 1.017 1.075 3.302 1.00 0.00 S ATOM 0 H CYS A 15 -1.753 -2.115 4.417 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.015 -0.552 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.974 0.348 4.447 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.369 -0.733 4.757 1.00 0.00 H new ATOM 242 N ILE A 16 1.135 -1.656 1.401 1.00 0.00 N ATOM 243 CA ILE A 16 2.220 -2.421 0.832 1.00 0.00 C ATOM 244 C ILE A 16 3.454 -1.534 0.713 1.00 0.00 C ATOM 245 O ILE A 16 3.355 -0.373 0.335 1.00 0.00 O ATOM 246 CB ILE A 16 1.853 -2.977 -0.567 1.00 0.00 C ATOM 247 CG1 ILE A 16 0.548 -3.779 -0.499 1.00 0.00 C ATOM 248 CG2 ILE A 16 2.981 -3.845 -1.113 1.00 0.00 C ATOM 249 CD1 ILE A 16 0.057 -4.263 -1.848 1.00 0.00 C ATOM 0 H ILE A 16 0.961 -0.770 0.927 1.00 0.00 H new ATOM 0 HA ILE A 16 2.420 -3.266 1.491 1.00 0.00 H new ATOM 0 HB ILE A 16 1.709 -2.135 -1.243 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.695 -4.639 0.154 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.224 -3.160 -0.042 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.704 -4.226 -2.096 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.890 -3.249 -1.198 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.157 -4.681 -0.436 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.870 -4.822 -1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.123 -3.407 -2.498 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.810 -4.909 -2.299 1.00 0.00 H new ATOM 261 N CYS A 17 4.611 -2.085 1.041 1.00 0.00 N ATOM 262 CA CYS A 17 5.840 -1.327 0.967 1.00 0.00 C ATOM 263 C CYS A 17 7.055 -2.226 0.901 1.00 0.00 C ATOM 264 O CYS A 17 7.148 -3.232 1.604 1.00 0.00 O ATOM 265 CB CYS A 17 5.974 -0.394 2.172 1.00 0.00 C ATOM 266 SG CYS A 17 7.452 0.671 2.105 1.00 0.00 S ATOM 0 H CYS A 17 4.721 -3.048 1.359 1.00 0.00 H new ATOM 0 HA CYS A 17 5.793 -0.740 0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.086 0.234 2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.008 -0.992 3.083 1.00 0.00 H new ATOM 271 N GLY A 18 7.986 -1.826 0.055 1.00 0.00 N ATOM 272 CA GLY A 18 9.217 -2.562 -0.105 1.00 0.00 C ATOM 273 C GLY A 18 10.341 -1.892 0.651 1.00 0.00 C ATOM 274 O GLY A 18 10.198 -1.566 1.829 1.00 0.00 O ATOM 0 H GLY A 18 7.909 -0.994 -0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.086 -3.582 0.256 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.472 -2.628 -1.163 1.00 0.00 H new TER 278 GLY A 18