USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=6 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 55:sc= 1.22 USER MOD Set 1.2: A 12 SER OG : rot -165:sc= 1.2 USER MOD Set 2.1: A 2 THR OG1 : rot 92:sc= 0.257 USER MOD Set 2.2: A 4 SER OG : rot 180:sc= 0.238 USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.922 (180deg=0.229) USER MOD Single : A 3 LYS NZ :NH3+ -156:sc= -0.0171 (180deg=-0.258) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.226 -1.825 -0.202 1.00 0.00 N ATOM 2 CA CYS A 1 -1.431 -1.114 0.215 1.00 0.00 C ATOM 3 C CYS A 1 -2.518 -2.143 0.573 1.00 0.00 C ATOM 4 O CYS A 1 -2.459 -3.299 0.170 1.00 0.00 O ATOM 5 CB CYS A 1 -1.876 -0.157 -0.906 1.00 0.00 C ATOM 6 SG CYS A 1 -0.569 0.514 -1.963 1.00 0.00 S ATOM 0 H3 CYS A 1 0.270 -1.271 -0.928 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.238 -0.508 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.590 -0.683 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.408 0.678 -0.450 1.00 0.00 H new ATOM 11 N THR A 2 -3.534 -1.716 1.322 1.00 0.00 N ATOM 12 CA THR A 2 -4.679 -2.526 1.718 1.00 0.00 C ATOM 13 C THR A 2 -5.781 -2.521 0.646 1.00 0.00 C ATOM 14 O THR A 2 -5.760 -1.723 -0.296 1.00 0.00 O ATOM 15 CB THR A 2 -5.306 -2.129 3.066 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.151 -0.750 3.285 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.731 -2.880 4.260 1.00 0.00 C ATOM 0 H THR A 2 -3.581 -0.762 1.681 1.00 0.00 H new ATOM 0 HA THR A 2 -4.264 -3.527 1.832 1.00 0.00 H new ATOM 0 HB THR A 2 -6.359 -2.400 2.991 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.932 -0.273 2.934 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.224 -2.545 5.173 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.896 -3.950 4.131 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.661 -2.684 4.332 1.00 0.00 H new ATOM 25 N LYS A 3 -6.755 -3.427 0.779 1.00 0.00 N ATOM 26 CA LYS A 3 -7.873 -3.591 -0.163 1.00 0.00 C ATOM 27 C LYS A 3 -8.948 -2.500 -0.037 1.00 0.00 C ATOM 28 O LYS A 3 -10.115 -2.719 -0.347 1.00 0.00 O ATOM 29 CB LYS A 3 -8.471 -4.993 -0.082 1.00 0.00 C ATOM 30 CG LYS A 3 -9.433 -5.108 1.122 1.00 0.00 C ATOM 31 CD LYS A 3 -9.666 -6.558 1.562 1.00 0.00 C ATOM 32 CE LYS A 3 -9.159 -6.791 2.992 1.00 0.00 C ATOM 33 NZ LYS A 3 -7.713 -6.487 3.126 1.00 0.00 N ATOM 0 H LYS A 3 -6.791 -4.082 1.560 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.448 -3.466 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.006 -5.219 -1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.673 -5.729 0.012 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.028 -4.540 1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.389 -4.654 0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.729 -6.791 1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.156 -7.235 0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.726 -6.168 3.684 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.339 -7.828 3.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.321 -7.014 3.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.217 -6.766 2.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.586 -5.467 3.285 1.00 0.00 H new ATOM 47 N SER A 4 -8.536 -1.317 0.397 1.00 0.00 N ATOM 48 CA SER A 4 -9.401 -0.140 0.507 1.00 0.00 C ATOM 49 C SER A 4 -9.237 0.842 -0.666 1.00 0.00 C ATOM 50 O SER A 4 -8.343 0.670 -1.502 1.00 0.00 O ATOM 51 CB SER A 4 -9.139 0.559 1.841 1.00 0.00 C ATOM 52 OG SER A 4 -7.765 0.512 2.143 1.00 0.00 O ATOM 0 H SER A 4 -7.575 -1.140 0.689 1.00 0.00 H new ATOM 0 HA SER A 4 -10.433 -0.487 0.465 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.474 1.595 1.791 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.711 0.077 2.633 1.00 0.00 H new ATOM 0 HG SER A 4 -7.602 0.963 2.998 1.00 0.00 H new ATOM 58 N ILE A 5 -10.091 1.864 -0.691 1.00 0.00 N ATOM 59 CA ILE A 5 -10.191 2.991 -1.625 1.00 0.00 C ATOM 60 C ILE A 5 -10.514 4.337 -0.933 1.00 0.00 C ATOM 61 O ILE A 5 -11.659 4.532 -0.520 1.00 0.00 O ATOM 62 CB ILE A 5 -11.190 2.701 -2.777 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.062 1.283 -3.373 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.022 3.762 -3.879 1.00 0.00 C ATOM 65 CD1 ILE A 5 -11.798 0.160 -2.625 1.00 0.00 C ATOM 0 H ILE A 5 -10.814 1.932 0.025 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.197 3.099 -2.058 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.190 2.752 -2.346 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.430 1.309 -4.399 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.004 1.026 -3.420 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.723 3.560 -4.689 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.221 4.751 -3.465 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.003 3.728 -4.264 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.634 -0.787 -3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.418 0.091 -1.606 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.866 0.379 -2.600 1.00 0.00 H new ATOM 77 N PRO A 6 -9.556 5.275 -0.782 1.00 0.00 N ATOM 78 CA PRO A 6 -8.166 5.201 -1.229 1.00 0.00 C ATOM 79 C PRO A 6 -7.244 4.175 -0.523 1.00 0.00 C ATOM 80 O PRO A 6 -7.171 4.272 0.700 1.00 0.00 O ATOM 81 CB PRO A 6 -7.615 6.626 -1.092 1.00 0.00 C ATOM 82 CG PRO A 6 -8.508 7.333 -0.077 1.00 0.00 C ATOM 83 CD PRO A 6 -9.817 6.552 -0.127 1.00 0.00 C ATOM 0 HA PRO A 6 -8.170 4.820 -2.250 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.579 6.612 -0.755 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.631 7.143 -2.051 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.070 7.314 0.921 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.658 8.380 -0.339 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.204 6.392 0.879 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.575 7.113 -0.674 1.00 0.00 H new ATOM 91 N PRO A 7 -6.543 3.218 -1.171 1.00 0.00 N ATOM 92 CA PRO A 7 -5.697 2.285 -0.426 1.00 0.00 C ATOM 93 C PRO A 7 -4.529 3.015 0.253 1.00 0.00 C ATOM 94 O PRO A 7 -3.979 3.962 -0.304 1.00 0.00 O ATOM 95 CB PRO A 7 -5.157 1.282 -1.452 1.00 0.00 C ATOM 96 CG PRO A 7 -5.477 1.849 -2.833 1.00 0.00 C ATOM 97 CD PRO A 7 -6.514 2.944 -2.607 1.00 0.00 C ATOM 0 HA PRO A 7 -6.269 1.794 0.362 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.083 1.145 -1.330 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.621 0.305 -1.318 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.582 2.251 -3.307 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.866 1.073 -3.493 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.253 3.843 -3.166 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.495 2.624 -2.958 1.00 0.00 H new ATOM 105 N ILE A 8 -4.135 2.574 1.450 1.00 0.00 N ATOM 106 CA ILE A 8 -3.019 3.170 2.206 1.00 0.00 C ATOM 107 C ILE A 8 -1.736 2.334 2.089 1.00 0.00 C ATOM 108 O ILE A 8 -1.723 1.201 2.554 1.00 0.00 O ATOM 109 CB ILE A 8 -3.438 3.507 3.653 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.409 4.708 3.651 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.237 3.766 4.583 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.363 4.715 4.848 1.00 0.00 C ATOM 0 H ILE A 8 -4.580 1.791 1.928 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.766 4.127 1.750 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.946 2.631 4.056 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.832 5.633 3.649 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.992 4.694 2.730 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.596 3.998 5.586 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.607 2.877 4.620 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.657 4.607 4.202 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.018 5.584 4.786 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.965 3.806 4.839 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.787 4.760 5.772 1.00 0.00 H new ATOM 124 N CYS A 9 -0.694 2.889 1.458 1.00 0.00 N ATOM 125 CA CYS A 9 0.632 2.337 1.141 1.00 0.00 C ATOM 126 C CYS A 9 1.845 2.715 2.020 1.00 0.00 C ATOM 127 O CYS A 9 2.037 3.899 2.285 1.00 0.00 O ATOM 128 CB CYS A 9 0.908 2.671 -0.336 1.00 0.00 C ATOM 129 SG CYS A 9 -0.422 2.494 -1.543 1.00 0.00 S ATOM 0 H CYS A 9 -0.768 3.848 1.117 1.00 0.00 H new ATOM 0 HA CYS A 9 0.552 1.273 1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.255 3.703 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.735 2.042 -0.665 1.00 0.00 H new ATOM 134 N THR A 10 2.693 1.789 2.462 1.00 0.00 N ATOM 135 CA THR A 10 3.913 2.081 3.225 1.00 0.00 C ATOM 136 C THR A 10 4.999 2.638 2.293 1.00 0.00 C ATOM 137 O THR A 10 4.931 2.469 1.076 1.00 0.00 O ATOM 138 CB THR A 10 4.359 0.873 4.064 1.00 0.00 C ATOM 139 OG1 THR A 10 4.603 -0.204 3.196 1.00 0.00 O ATOM 140 CG2 THR A 10 3.388 0.394 5.142 1.00 0.00 C ATOM 0 H THR A 10 2.552 0.792 2.298 1.00 0.00 H new ATOM 0 HA THR A 10 3.704 2.863 3.955 1.00 0.00 H new ATOM 0 HB THR A 10 5.242 1.218 4.602 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.252 0.067 2.513 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.817 -0.462 5.663 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.208 1.200 5.854 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.445 0.102 4.679 1.00 0.00 H new ATOM 148 N LYS A 11 6.004 3.312 2.858 1.00 0.00 N ATOM 149 CA LYS A 11 7.105 3.936 2.106 1.00 0.00 C ATOM 150 C LYS A 11 8.182 2.925 1.707 1.00 0.00 C ATOM 151 O LYS A 11 9.370 3.248 1.706 1.00 0.00 O ATOM 152 CB LYS A 11 7.731 5.057 2.963 1.00 0.00 C ATOM 153 CG LYS A 11 8.233 6.197 2.069 1.00 0.00 C ATOM 154 CD LYS A 11 7.174 6.911 1.228 1.00 0.00 C ATOM 155 CE LYS A 11 7.469 8.419 1.116 1.00 0.00 C ATOM 156 NZ LYS A 11 6.472 9.142 0.288 1.00 0.00 N ATOM 0 H LYS A 11 6.080 3.444 3.867 1.00 0.00 H new ATOM 0 HA LYS A 11 6.691 4.346 1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.994 5.438 3.669 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.557 4.656 3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.725 6.937 2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.992 5.797 1.397 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.140 6.470 0.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.191 6.763 1.675 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.489 8.855 2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.461 8.559 0.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.720 10.151 0.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.469 8.748 -0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.527 9.035 0.710 1.00 0.00 H new ATOM 170 N SER A 12 7.733 1.725 1.366 1.00 0.00 N ATOM 171 CA SER A 12 8.495 0.558 0.912 1.00 0.00 C ATOM 172 C SER A 12 8.414 0.447 -0.628 1.00 0.00 C ATOM 173 O SER A 12 7.540 1.072 -1.230 1.00 0.00 O ATOM 174 CB SER A 12 7.965 -0.699 1.612 1.00 0.00 C ATOM 175 OG SER A 12 6.553 -0.671 1.652 1.00 0.00 O ATOM 0 H SER A 12 6.735 1.520 1.402 1.00 0.00 H new ATOM 0 HA SER A 12 9.547 0.667 1.175 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.304 -1.590 1.084 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.365 -0.757 2.624 1.00 0.00 H new ATOM 0 HG SER A 12 6.231 -1.337 2.295 1.00 0.00 H new ATOM 181 N ILE A 13 9.290 -0.343 -1.254 1.00 0.00 N ATOM 182 CA ILE A 13 9.390 -0.656 -2.686 1.00 0.00 C ATOM 183 C ILE A 13 9.609 -2.143 -3.069 1.00 0.00 C ATOM 184 O ILE A 13 10.661 -2.700 -2.766 1.00 0.00 O ATOM 185 CB ILE A 13 10.419 0.240 -3.423 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.405 1.716 -2.953 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.218 0.196 -4.946 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.786 2.349 -2.725 1.00 0.00 C ATOM 0 H ILE A 13 10.016 -0.826 -0.724 1.00 0.00 H new ATOM 0 HA ILE A 13 8.382 -0.426 -3.031 1.00 0.00 H new ATOM 0 HB ILE A 13 11.392 -0.179 -3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.870 2.310 -3.694 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.838 1.778 -2.024 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.957 0.836 -5.429 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.338 -0.828 -5.299 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.216 0.549 -5.191 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.663 3.382 -2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.322 1.787 -1.960 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.354 2.328 -3.655 1.00 0.00 H new ATOM 200 N PRO A 14 8.646 -2.809 -3.723 1.00 0.00 N ATOM 201 CA PRO A 14 7.359 -2.266 -4.142 1.00 0.00 C ATOM 202 C PRO A 14 6.454 -1.933 -2.935 1.00 0.00 C ATOM 203 O PRO A 14 6.334 -2.801 -2.072 1.00 0.00 O ATOM 204 CB PRO A 14 6.759 -3.257 -5.142 1.00 0.00 C ATOM 205 CG PRO A 14 7.490 -4.575 -4.864 1.00 0.00 C ATOM 206 CD PRO A 14 8.771 -4.203 -4.113 1.00 0.00 C ATOM 0 HA PRO A 14 7.473 -1.303 -4.639 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.683 -3.362 -4.999 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.914 -2.927 -6.169 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.870 -5.246 -4.268 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.721 -5.096 -5.793 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.902 -4.838 -3.237 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.646 -4.349 -4.747 1.00 0.00 H new ATOM 214 N PRO A 15 5.798 -0.756 -2.824 1.00 0.00 N ATOM 215 CA PRO A 15 4.924 -0.480 -1.689 1.00 0.00 C ATOM 216 C PRO A 15 3.710 -1.416 -1.675 1.00 0.00 C ATOM 217 O PRO A 15 3.223 -1.849 -2.727 1.00 0.00 O ATOM 218 CB PRO A 15 4.429 0.963 -1.851 1.00 0.00 C ATOM 219 CG PRO A 15 4.773 1.364 -3.282 1.00 0.00 C ATOM 220 CD PRO A 15 5.825 0.369 -3.751 1.00 0.00 C ATOM 0 HA PRO A 15 5.472 -0.630 -0.759 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.356 1.030 -1.674 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.913 1.625 -1.133 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.890 1.330 -3.920 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.155 2.384 -3.321 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.613 0.036 -4.767 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.812 0.831 -3.766 1.00 0.00 H new ATOM 228 N ILE A 16 3.233 -1.719 -0.478 1.00 0.00 N ATOM 229 CA ILE A 16 2.080 -2.565 -0.188 1.00 0.00 C ATOM 230 C ILE A 16 0.932 -1.754 0.436 1.00 0.00 C ATOM 231 O ILE A 16 1.109 -1.094 1.450 1.00 0.00 O ATOM 232 CB ILE A 16 2.485 -3.707 0.788 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.872 -4.317 0.499 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.366 -4.750 0.920 1.00 0.00 C ATOM 235 CD1 ILE A 16 5.092 -3.601 1.092 1.00 0.00 C ATOM 0 H ILE A 16 3.666 -1.359 0.372 1.00 0.00 H new ATOM 0 HA ILE A 16 1.736 -2.987 -1.132 1.00 0.00 H new ATOM 0 HB ILE A 16 2.606 -3.248 1.769 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.872 -5.344 0.865 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.001 -4.364 -0.582 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.679 -5.535 1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.465 -4.270 1.302 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.158 -5.186 -0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.000 -4.136 0.811 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.138 -2.582 0.708 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.007 -3.576 2.178 1.00 0.00 H new