USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 130 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 CYS H1 : A 1 CYS N : A 16 ILE C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 16 ILE C :(NH2R) USER MOD Set 1.1: A 10 THR OG1 : rot 180:sc= 1.11 USER MOD Set 1.2: A 12 SER OG : rot -87:sc= 0.839 USER MOD Set 2.1: A 2 THR OG1 : rot -170:sc= 1.01 USER MOD Set 2.2: A 4 SER OG : rot -80:sc= 0.448 USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.953 (180deg=0.217) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.184 -1.761 -0.354 1.00 0.00 N ATOM 2 CA CYS A 1 -1.355 -1.037 0.133 1.00 0.00 C ATOM 3 C CYS A 1 -2.446 -2.058 0.508 1.00 0.00 C ATOM 4 O CYS A 1 -2.418 -3.205 0.075 1.00 0.00 O ATOM 5 CB CYS A 1 -1.836 -0.054 -0.950 1.00 0.00 C ATOM 6 SG CYS A 1 -0.567 0.610 -2.057 1.00 0.00 S ATOM 0 H3 CYS A 1 0.312 -1.182 -1.061 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.110 -0.455 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.589 -0.556 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.330 0.783 -0.456 1.00 0.00 H new ATOM 11 N THR A 2 -3.427 -1.636 1.301 1.00 0.00 N ATOM 12 CA THR A 2 -4.579 -2.434 1.702 1.00 0.00 C ATOM 13 C THR A 2 -5.671 -2.447 0.621 1.00 0.00 C ATOM 14 O THR A 2 -5.639 -1.667 -0.337 1.00 0.00 O ATOM 15 CB THR A 2 -5.213 -2.015 3.038 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.996 -0.865 2.863 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.192 -1.764 4.141 1.00 0.00 C ATOM 0 H THR A 2 -3.441 -0.695 1.695 1.00 0.00 H new ATOM 0 HA THR A 2 -4.169 -3.435 1.837 1.00 0.00 H new ATOM 0 HB THR A 2 -5.831 -2.855 3.357 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.265 -0.516 3.738 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.709 -1.472 5.055 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.621 -2.674 4.322 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.516 -0.966 3.836 1.00 0.00 H new ATOM 25 N LYS A 3 -6.645 -3.351 0.762 1.00 0.00 N ATOM 26 CA LYS A 3 -7.766 -3.516 -0.173 1.00 0.00 C ATOM 27 C LYS A 3 -8.873 -2.467 0.006 1.00 0.00 C ATOM 28 O LYS A 3 -10.046 -2.727 -0.243 1.00 0.00 O ATOM 29 CB LYS A 3 -8.310 -4.947 -0.135 1.00 0.00 C ATOM 30 CG LYS A 3 -8.551 -5.495 -1.559 1.00 0.00 C ATOM 31 CD LYS A 3 -7.416 -6.410 -2.041 1.00 0.00 C ATOM 32 CE LYS A 3 -6.142 -5.601 -2.324 1.00 0.00 C ATOM 33 NZ LYS A 3 -4.943 -6.470 -2.415 1.00 0.00 N ATOM 0 H LYS A 3 -6.678 -4.003 1.546 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.365 -3.338 -1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.606 -5.592 0.391 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.243 -4.969 0.428 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.490 -6.048 -1.577 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.659 -4.660 -2.252 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.210 -7.168 -1.286 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.726 -6.935 -2.944 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.262 -5.049 -3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.997 -4.864 -1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.104 -5.886 -2.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.813 -6.978 -1.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.070 -7.157 -3.185 1.00 0.00 H new ATOM 47 N SER A 4 -8.484 -1.268 0.422 1.00 0.00 N ATOM 48 CA SER A 4 -9.390 -0.128 0.598 1.00 0.00 C ATOM 49 C SER A 4 -9.346 0.864 -0.577 1.00 0.00 C ATOM 50 O SER A 4 -8.494 0.744 -1.462 1.00 0.00 O ATOM 51 CB SER A 4 -9.069 0.577 1.915 1.00 0.00 C ATOM 52 OG SER A 4 -7.683 0.819 2.004 1.00 0.00 O ATOM 0 H SER A 4 -7.514 -1.052 0.652 1.00 0.00 H new ATOM 0 HA SER A 4 -10.407 -0.519 0.624 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.616 1.518 1.977 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.395 -0.037 2.755 1.00 0.00 H new ATOM 0 HG SER A 4 -7.226 0.000 2.289 1.00 0.00 H new ATOM 58 N ILE A 5 -10.266 1.829 -0.558 1.00 0.00 N ATOM 59 CA ILE A 5 -10.507 2.925 -1.505 1.00 0.00 C ATOM 60 C ILE A 5 -10.796 4.280 -0.817 1.00 0.00 C ATOM 61 O ILE A 5 -11.925 4.487 -0.367 1.00 0.00 O ATOM 62 CB ILE A 5 -11.604 2.562 -2.540 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.281 1.306 -3.376 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.866 3.768 -3.461 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.446 0.695 -4.168 1.00 0.00 C ATOM 0 H ILE A 5 -10.938 1.868 0.208 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.571 3.059 -2.047 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.501 2.318 -1.972 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.486 1.558 -4.078 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.885 0.542 -2.706 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.637 3.510 -4.187 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.199 4.617 -2.863 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.947 4.032 -3.985 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.095 -0.181 -4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.238 0.400 -3.480 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.833 1.431 -4.873 1.00 0.00 H new ATOM 77 N PRO A 6 -9.830 5.218 -0.724 1.00 0.00 N ATOM 78 CA PRO A 6 -8.459 5.130 -1.224 1.00 0.00 C ATOM 79 C PRO A 6 -7.498 4.153 -0.502 1.00 0.00 C ATOM 80 O PRO A 6 -7.428 4.273 0.718 1.00 0.00 O ATOM 81 CB PRO A 6 -7.927 6.569 -1.182 1.00 0.00 C ATOM 82 CG PRO A 6 -8.798 7.336 -0.191 1.00 0.00 C ATOM 83 CD PRO A 6 -10.080 6.514 -0.099 1.00 0.00 C ATOM 0 HA PRO A 6 -8.494 4.692 -2.221 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.882 6.585 -0.871 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.973 7.026 -2.170 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.312 7.424 0.780 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.999 8.349 -0.540 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.376 6.384 0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.899 7.028 -0.602 1.00 0.00 H new ATOM 91 N PRO A 7 -6.752 3.220 -1.135 1.00 0.00 N ATOM 92 CA PRO A 7 -5.854 2.346 -0.379 1.00 0.00 C ATOM 93 C PRO A 7 -4.723 3.149 0.284 1.00 0.00 C ATOM 94 O PRO A 7 -4.357 4.217 -0.199 1.00 0.00 O ATOM 95 CB PRO A 7 -5.240 1.376 -1.396 1.00 0.00 C ATOM 96 CG PRO A 7 -5.536 1.965 -2.773 1.00 0.00 C ATOM 97 CD PRO A 7 -6.720 2.904 -2.564 1.00 0.00 C ATOM 0 HA PRO A 7 -6.404 1.833 0.410 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.166 1.274 -1.238 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.673 0.381 -1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.672 2.502 -3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.777 1.182 -3.492 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.606 3.810 -3.159 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.651 2.431 -2.878 1.00 0.00 H new ATOM 105 N ILE A 8 -4.151 2.630 1.373 1.00 0.00 N ATOM 106 CA ILE A 8 -3.017 3.264 2.073 1.00 0.00 C ATOM 107 C ILE A 8 -1.736 2.421 1.969 1.00 0.00 C ATOM 108 O ILE A 8 -1.736 1.289 2.435 1.00 0.00 O ATOM 109 CB ILE A 8 -3.402 3.679 3.507 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.348 4.899 3.465 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.185 3.979 4.403 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.501 4.797 4.469 1.00 0.00 C ATOM 0 H ILE A 8 -4.458 1.756 1.800 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.774 4.196 1.563 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.911 2.826 3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.775 5.803 3.669 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.757 5.000 2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.527 4.265 5.398 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.559 3.090 4.476 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.607 4.795 3.970 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.130 5.683 4.391 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.095 3.910 4.251 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.098 4.725 5.479 1.00 0.00 H new ATOM 124 N CYS A 9 -0.685 2.971 1.352 1.00 0.00 N ATOM 125 CA CYS A 9 0.641 2.408 1.038 1.00 0.00 C ATOM 126 C CYS A 9 1.850 2.758 1.939 1.00 0.00 C ATOM 127 O CYS A 9 2.024 3.928 2.265 1.00 0.00 O ATOM 128 CB CYS A 9 0.935 2.763 -0.429 1.00 0.00 C ATOM 129 SG CYS A 9 -0.374 2.579 -1.659 1.00 0.00 S ATOM 0 H CYS A 9 -0.746 3.934 1.020 1.00 0.00 H new ATOM 0 HA CYS A 9 0.548 1.341 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.266 3.801 -0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.777 2.151 -0.752 1.00 0.00 H new ATOM 134 N THR A 10 2.707 1.819 2.341 1.00 0.00 N ATOM 135 CA THR A 10 3.907 2.083 3.144 1.00 0.00 C ATOM 136 C THR A 10 5.030 2.636 2.253 1.00 0.00 C ATOM 137 O THR A 10 4.981 2.526 1.030 1.00 0.00 O ATOM 138 CB THR A 10 4.309 0.860 3.979 1.00 0.00 C ATOM 139 OG1 THR A 10 5.015 -0.028 3.154 1.00 0.00 O ATOM 140 CG2 THR A 10 3.160 0.083 4.622 1.00 0.00 C ATOM 0 H THR A 10 2.586 0.832 2.114 1.00 0.00 H new ATOM 0 HA THR A 10 3.686 2.859 3.877 1.00 0.00 H new ATOM 0 HB THR A 10 4.900 1.259 4.803 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.281 -0.815 3.673 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.561 -0.759 5.187 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.607 0.740 5.293 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.491 -0.287 3.845 1.00 0.00 H new ATOM 148 N LYS A 11 6.056 3.241 2.863 1.00 0.00 N ATOM 149 CA LYS A 11 7.201 3.833 2.157 1.00 0.00 C ATOM 150 C LYS A 11 8.263 2.792 1.795 1.00 0.00 C ATOM 151 O LYS A 11 9.459 3.082 1.832 1.00 0.00 O ATOM 152 CB LYS A 11 7.832 4.948 3.016 1.00 0.00 C ATOM 153 CG LYS A 11 6.819 6.083 3.225 1.00 0.00 C ATOM 154 CD LYS A 11 6.858 6.758 4.597 1.00 0.00 C ATOM 155 CE LYS A 11 8.305 7.080 5.017 1.00 0.00 C ATOM 156 NZ LYS A 11 8.917 8.143 4.183 1.00 0.00 N ATOM 0 H LYS A 11 6.116 3.335 3.877 1.00 0.00 H new ATOM 0 HA LYS A 11 6.824 4.252 1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.143 4.545 3.980 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.727 5.333 2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.988 6.842 2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.817 5.686 3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.271 7.676 4.571 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.397 6.106 5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.316 7.391 6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.909 6.176 4.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.889 8.321 4.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.933 7.838 3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.358 9.016 4.268 1.00 0.00 H new ATOM 170 N SER A 12 7.790 1.604 1.441 1.00 0.00 N ATOM 171 CA SER A 12 8.532 0.417 1.012 1.00 0.00 C ATOM 172 C SER A 12 8.496 0.305 -0.529 1.00 0.00 C ATOM 173 O SER A 12 7.607 0.886 -1.152 1.00 0.00 O ATOM 174 CB SER A 12 7.940 -0.823 1.695 1.00 0.00 C ATOM 175 OG SER A 12 6.555 -0.907 1.426 1.00 0.00 O ATOM 0 H SER A 12 6.786 1.427 1.446 1.00 0.00 H new ATOM 0 HA SER A 12 9.578 0.497 1.308 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.444 -1.721 1.337 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.108 -0.771 2.771 1.00 0.00 H new ATOM 0 HG SER A 12 6.060 -0.392 2.097 1.00 0.00 H new ATOM 181 N ILE A 13 9.421 -0.443 -1.131 1.00 0.00 N ATOM 182 CA ILE A 13 9.570 -0.755 -2.560 1.00 0.00 C ATOM 183 C ILE A 13 9.710 -2.249 -2.941 1.00 0.00 C ATOM 184 O ILE A 13 10.710 -2.875 -2.598 1.00 0.00 O ATOM 185 CB ILE A 13 10.674 0.091 -3.243 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.498 1.617 -3.043 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.755 -0.216 -4.747 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.435 2.511 -3.868 1.00 0.00 C ATOM 0 H ILE A 13 10.156 -0.890 -0.582 1.00 0.00 H new ATOM 0 HA ILE A 13 8.596 -0.468 -2.956 1.00 0.00 H new ATOM 0 HB ILE A 13 11.604 -0.197 -2.752 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.468 1.880 -3.286 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.645 1.845 -1.987 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.538 0.392 -5.201 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.986 -1.272 -4.891 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.799 0.014 -5.217 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.225 3.558 -3.650 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.470 2.288 -3.611 1.00 0.00 H new ATOM 0 HD13 ILE A 13 11.276 2.323 -4.930 1.00 0.00 H new ATOM 200 N PRO A 14 8.721 -2.857 -3.613 1.00 0.00 N ATOM 201 CA PRO A 14 7.489 -2.233 -4.082 1.00 0.00 C ATOM 202 C PRO A 14 6.521 -1.922 -2.918 1.00 0.00 C ATOM 203 O PRO A 14 6.316 -2.824 -2.109 1.00 0.00 O ATOM 204 CB PRO A 14 6.933 -3.138 -5.182 1.00 0.00 C ATOM 205 CG PRO A 14 7.610 -4.497 -4.964 1.00 0.00 C ATOM 206 CD PRO A 14 8.750 -4.267 -3.969 1.00 0.00 C ATOM 0 HA PRO A 14 7.664 -1.246 -4.510 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.849 -3.222 -5.112 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.159 -2.740 -6.171 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.899 -5.226 -4.575 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.992 -4.894 -5.904 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.623 -4.891 -3.085 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.709 -4.534 -4.412 1.00 0.00 H new ATOM 214 N PRO A 15 5.906 -0.724 -2.785 1.00 0.00 N ATOM 215 CA PRO A 15 4.988 -0.461 -1.683 1.00 0.00 C ATOM 216 C PRO A 15 3.739 -1.347 -1.769 1.00 0.00 C ATOM 217 O PRO A 15 3.223 -1.617 -2.857 1.00 0.00 O ATOM 218 CB PRO A 15 4.561 1.005 -1.815 1.00 0.00 C ATOM 219 CG PRO A 15 5.090 1.507 -3.156 1.00 0.00 C ATOM 220 CD PRO A 15 6.060 0.443 -3.646 1.00 0.00 C ATOM 0 HA PRO A 15 5.479 -0.671 -0.733 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.476 1.096 -1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.964 1.599 -0.995 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.277 1.652 -3.867 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.590 2.469 -3.043 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.851 0.183 -4.684 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.085 0.813 -3.610 1.00 0.00 H new ATOM 228 N ILE A 16 3.265 -1.784 -0.613 1.00 0.00 N ATOM 229 CA ILE A 16 2.080 -2.614 -0.413 1.00 0.00 C ATOM 230 C ILE A 16 0.963 -1.833 0.301 1.00 0.00 C ATOM 231 O ILE A 16 1.158 -1.312 1.389 1.00 0.00 O ATOM 232 CB ILE A 16 2.442 -3.873 0.424 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.520 -4.771 -0.223 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.193 -4.646 0.873 1.00 0.00 C ATOM 235 CD1 ILE A 16 3.328 -5.148 -1.696 1.00 0.00 C ATOM 0 H ILE A 16 3.724 -1.556 0.269 1.00 0.00 H new ATOM 0 HA ILE A 16 1.719 -2.916 -1.396 1.00 0.00 H new ATOM 0 HB ILE A 16 2.917 -3.498 1.331 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.482 -4.267 -0.126 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.583 -5.692 0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.494 -5.517 1.455 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.566 -3.999 1.487 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.632 -4.971 -0.003 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.155 -5.779 -2.021 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.390 -5.690 -1.813 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.302 -4.243 -2.303 1.00 0.00 H new