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 180:sc= 0.979 USER MOD Set 1.2: A 12 SER OG : rot -116:sc= 0.603 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0.847 USER MOD Set 2.2: A 4 SER OG : rot -90:sc= -0.0421 USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.916 (180deg=0.217) USER MOD Single : A 3 LYS NZ :NH3+ 175:sc= -0.384 (180deg=-0.58) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.149 -1.915 -0.071 1.00 0.00 N ATOM 2 CA CYS A 1 -1.341 -1.200 0.379 1.00 0.00 C ATOM 3 C CYS A 1 -2.458 -2.223 0.654 1.00 0.00 C ATOM 4 O CYS A 1 -2.424 -3.347 0.165 1.00 0.00 O ATOM 5 CB CYS A 1 -1.765 -0.180 -0.695 1.00 0.00 C ATOM 6 SG CYS A 1 -0.443 0.514 -1.715 1.00 0.00 S ATOM 0 H3 CYS A 1 0.372 -1.327 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.135 -0.653 1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.489 -0.660 -1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.281 0.642 -0.200 1.00 0.00 H new ATOM 11 N THR A 2 -3.480 -1.821 1.406 1.00 0.00 N ATOM 12 CA THR A 2 -4.668 -2.612 1.693 1.00 0.00 C ATOM 13 C THR A 2 -5.704 -2.519 0.559 1.00 0.00 C ATOM 14 O THR A 2 -5.604 -1.675 -0.337 1.00 0.00 O ATOM 15 CB THR A 2 -5.371 -2.258 3.016 1.00 0.00 C ATOM 16 OG1 THR A 2 -6.207 -1.144 2.838 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.417 -1.985 4.171 1.00 0.00 C ATOM 0 H THR A 2 -3.502 -0.901 1.847 1.00 0.00 H new ATOM 0 HA THR A 2 -4.285 -3.629 1.784 1.00 0.00 H new ATOM 0 HB THR A 2 -5.951 -3.141 3.287 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.650 -0.929 3.685 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.990 -1.743 5.066 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.809 -2.870 4.357 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.769 -1.146 3.917 1.00 0.00 H new ATOM 25 N LYS A 3 -6.708 -3.401 0.587 1.00 0.00 N ATOM 26 CA LYS A 3 -7.774 -3.482 -0.422 1.00 0.00 C ATOM 27 C LYS A 3 -8.850 -2.396 -0.268 1.00 0.00 C ATOM 28 O LYS A 3 -10.011 -2.598 -0.614 1.00 0.00 O ATOM 29 CB LYS A 3 -8.382 -4.886 -0.463 1.00 0.00 C ATOM 30 CG LYS A 3 -8.948 -5.286 0.918 1.00 0.00 C ATOM 31 CD LYS A 3 -8.146 -6.415 1.578 1.00 0.00 C ATOM 32 CE LYS A 3 -8.640 -6.688 3.004 1.00 0.00 C ATOM 33 NZ LYS A 3 -9.935 -6.023 3.283 1.00 0.00 N ATOM 0 H LYS A 3 -6.806 -4.095 1.328 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.302 -3.285 -1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.176 -4.920 -1.209 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.624 -5.606 -0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.949 -4.415 1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.986 -5.600 0.804 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.232 -7.323 0.981 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.089 -6.148 1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.746 -7.763 3.151 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.894 -6.341 3.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.273 -6.302 4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.809 -4.991 3.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.633 -6.308 2.567 1.00 0.00 H new ATOM 47 N SER A 4 -8.452 -1.240 0.243 1.00 0.00 N ATOM 48 CA SER A 4 -9.331 -0.078 0.430 1.00 0.00 C ATOM 49 C SER A 4 -9.178 0.979 -0.674 1.00 0.00 C ATOM 50 O SER A 4 -8.175 0.990 -1.392 1.00 0.00 O ATOM 51 CB SER A 4 -9.085 0.527 1.810 1.00 0.00 C ATOM 52 OG SER A 4 -7.768 1.021 1.889 1.00 0.00 O ATOM 0 H SER A 4 -7.493 -1.073 0.547 1.00 0.00 H new ATOM 0 HA SER A 4 -10.360 -0.430 0.361 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.796 1.332 1.996 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.247 -0.226 2.581 1.00 0.00 H new ATOM 0 HG SER A 4 -7.173 0.314 2.215 1.00 0.00 H new ATOM 58 N ILE A 5 -10.175 1.862 -0.777 1.00 0.00 N ATOM 59 CA ILE A 5 -10.336 3.008 -1.681 1.00 0.00 C ATOM 60 C ILE A 5 -10.634 4.336 -0.944 1.00 0.00 C ATOM 61 O ILE A 5 -11.776 4.541 -0.526 1.00 0.00 O ATOM 62 CB ILE A 5 -11.387 2.730 -2.785 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.023 1.553 -3.714 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.625 4.009 -3.609 1.00 0.00 C ATOM 65 CD1 ILE A 5 -9.600 1.563 -4.293 1.00 0.00 C ATOM 0 H ILE A 5 -10.982 1.783 -0.158 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.367 3.138 -2.164 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.302 2.432 -2.273 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.162 0.624 -3.161 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.730 1.539 -4.543 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.365 3.810 -4.384 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.990 4.801 -2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.689 4.323 -4.072 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.460 0.689 -4.929 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.453 2.468 -4.882 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.876 1.539 -3.479 1.00 0.00 H new ATOM 77 N PRO A 6 -9.659 5.249 -0.766 1.00 0.00 N ATOM 78 CA PRO A 6 -8.273 5.165 -1.218 1.00 0.00 C ATOM 79 C PRO A 6 -7.353 4.148 -0.498 1.00 0.00 C ATOM 80 O PRO A 6 -7.337 4.210 0.730 1.00 0.00 O ATOM 81 CB PRO A 6 -7.727 6.592 -1.110 1.00 0.00 C ATOM 82 CG PRO A 6 -8.585 7.293 -0.061 1.00 0.00 C ATOM 83 CD PRO A 6 -9.895 6.510 -0.067 1.00 0.00 C ATOM 0 HA PRO A 6 -8.275 4.766 -2.232 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.678 6.587 -0.815 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.786 7.106 -2.069 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.112 7.271 0.921 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.746 8.341 -0.313 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.233 6.324 0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.679 7.081 -0.564 1.00 0.00 H new ATOM 91 N PRO A 7 -6.584 3.237 -1.140 1.00 0.00 N ATOM 92 CA PRO A 7 -5.742 2.311 -0.381 1.00 0.00 C ATOM 93 C PRO A 7 -4.640 3.063 0.384 1.00 0.00 C ATOM 94 O PRO A 7 -4.197 4.122 -0.049 1.00 0.00 O ATOM 95 CB PRO A 7 -5.079 1.395 -1.417 1.00 0.00 C ATOM 96 CG PRO A 7 -5.281 2.090 -2.760 1.00 0.00 C ATOM 97 CD PRO A 7 -6.496 2.990 -2.578 1.00 0.00 C ATOM 0 HA PRO A 7 -6.341 1.763 0.347 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.019 1.259 -1.200 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.534 0.405 -1.415 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.401 2.671 -3.037 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.447 1.364 -3.556 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.380 3.922 -3.130 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.401 2.509 -2.950 1.00 0.00 H new ATOM 105 N ILE A 8 -4.193 2.519 1.518 1.00 0.00 N ATOM 106 CA ILE A 8 -3.134 3.122 2.345 1.00 0.00 C ATOM 107 C ILE A 8 -1.805 2.359 2.223 1.00 0.00 C ATOM 108 O ILE A 8 -1.734 1.225 2.678 1.00 0.00 O ATOM 109 CB ILE A 8 -3.608 3.339 3.798 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.703 4.429 3.837 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.456 3.680 4.762 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.906 4.034 4.699 1.00 0.00 C ATOM 0 H ILE A 8 -4.555 1.643 1.894 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.924 4.118 1.954 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.024 2.394 4.147 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.274 5.354 4.222 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.042 4.633 2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.853 3.821 5.767 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.733 2.864 4.768 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.966 4.597 4.434 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.641 4.839 4.688 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.357 3.125 4.300 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.577 3.857 5.723 1.00 0.00 H new ATOM 124 N CYS A 9 -0.795 2.975 1.597 1.00 0.00 N ATOM 125 CA CYS A 9 0.561 2.497 1.275 1.00 0.00 C ATOM 126 C CYS A 9 1.751 2.929 2.162 1.00 0.00 C ATOM 127 O CYS A 9 1.763 4.065 2.629 1.00 0.00 O ATOM 128 CB CYS A 9 0.821 2.866 -0.195 1.00 0.00 C ATOM 129 SG CYS A 9 -0.450 2.519 -1.428 1.00 0.00 S ATOM 0 H CYS A 9 -0.920 3.931 1.264 1.00 0.00 H new ATOM 0 HA CYS A 9 0.537 1.427 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.031 3.935 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.730 2.351 -0.507 1.00 0.00 H new ATOM 134 N THR A 10 2.771 2.104 2.400 1.00 0.00 N ATOM 135 CA THR A 10 3.954 2.457 3.191 1.00 0.00 C ATOM 136 C THR A 10 5.124 2.820 2.264 1.00 0.00 C ATOM 137 O THR A 10 5.096 2.540 1.068 1.00 0.00 O ATOM 138 CB THR A 10 4.276 1.381 4.238 1.00 0.00 C ATOM 139 OG1 THR A 10 4.944 0.327 3.599 1.00 0.00 O ATOM 140 CG2 THR A 10 3.071 0.800 4.975 1.00 0.00 C ATOM 0 H THR A 10 2.800 1.150 2.041 1.00 0.00 H new ATOM 0 HA THR A 10 3.745 3.352 3.776 1.00 0.00 H new ATOM 0 HB THR A 10 4.880 1.880 4.996 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.159 -0.369 4.254 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.409 0.050 5.690 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.549 1.597 5.504 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.394 0.337 4.257 1.00 0.00 H new ATOM 148 N LYS A 11 6.162 3.466 2.811 1.00 0.00 N ATOM 149 CA LYS A 11 7.339 3.920 2.057 1.00 0.00 C ATOM 150 C LYS A 11 8.278 2.766 1.693 1.00 0.00 C ATOM 151 O LYS A 11 9.499 2.910 1.762 1.00 0.00 O ATOM 152 CB LYS A 11 8.114 4.974 2.878 1.00 0.00 C ATOM 153 CG LYS A 11 9.145 5.690 1.996 1.00 0.00 C ATOM 154 CD LYS A 11 8.723 5.967 0.553 1.00 0.00 C ATOM 155 CE LYS A 11 9.874 6.584 -0.265 1.00 0.00 C ATOM 156 NZ LYS A 11 9.401 7.160 -1.549 1.00 0.00 N ATOM 0 H LYS A 11 6.209 3.692 3.805 1.00 0.00 H new ATOM 0 HA LYS A 11 6.977 4.358 1.127 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.418 5.701 3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.616 4.493 3.717 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.398 6.640 2.467 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.055 5.091 1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.399 5.038 0.083 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.868 6.643 0.547 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.360 7.362 0.324 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.625 5.820 -0.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.208 7.564 -2.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.960 6.413 -2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.703 7.907 -1.358 1.00 0.00 H new ATOM 170 N SER A 12 7.678 1.650 1.303 1.00 0.00 N ATOM 171 CA SER A 12 8.285 0.400 0.837 1.00 0.00 C ATOM 172 C SER A 12 8.241 0.339 -0.707 1.00 0.00 C ATOM 173 O SER A 12 7.320 0.898 -1.305 1.00 0.00 O ATOM 174 CB SER A 12 7.570 -0.785 1.496 1.00 0.00 C ATOM 175 OG SER A 12 6.174 -0.566 1.501 1.00 0.00 O ATOM 0 H SER A 12 6.660 1.586 1.303 1.00 0.00 H new ATOM 0 HA SER A 12 9.335 0.353 1.127 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.800 -1.704 0.957 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.930 -0.915 2.517 1.00 0.00 H new ATOM 0 HG SER A 12 5.857 -0.496 2.426 1.00 0.00 H new ATOM 181 N ILE A 13 9.199 -0.338 -1.343 1.00 0.00 N ATOM 182 CA ILE A 13 9.352 -0.587 -2.783 1.00 0.00 C ATOM 183 C ILE A 13 9.646 -2.047 -3.218 1.00 0.00 C ATOM 184 O ILE A 13 10.742 -2.545 -2.973 1.00 0.00 O ATOM 185 CB ILE A 13 10.367 0.377 -3.450 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.174 1.858 -3.047 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.317 0.255 -4.981 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.356 2.791 -3.351 1.00 0.00 C ATOM 0 H ILE A 13 9.960 -0.767 -0.816 1.00 0.00 H new ATOM 0 HA ILE A 13 8.346 -0.383 -3.149 1.00 0.00 H new ATOM 0 HB ILE A 13 11.345 0.068 -3.082 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.291 2.242 -3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.967 1.900 -1.978 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.038 0.941 -5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.561 -0.766 -5.273 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.316 0.503 -5.333 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.113 3.803 -3.028 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.241 2.443 -2.818 1.00 0.00 H new ATOM 0 HD13 ILE A 13 11.554 2.790 -4.423 1.00 0.00 H new ATOM 200 N PRO A 14 8.699 -2.756 -3.847 1.00 0.00 N ATOM 201 CA PRO A 14 7.362 -2.290 -4.190 1.00 0.00 C ATOM 202 C PRO A 14 6.507 -2.015 -2.933 1.00 0.00 C ATOM 203 O PRO A 14 6.482 -2.894 -2.074 1.00 0.00 O ATOM 204 CB PRO A 14 6.767 -3.310 -5.163 1.00 0.00 C ATOM 205 CG PRO A 14 7.594 -4.582 -4.946 1.00 0.00 C ATOM 206 CD PRO A 14 8.894 -4.131 -4.276 1.00 0.00 C ATOM 0 HA PRO A 14 7.391 -1.320 -4.686 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.711 -3.484 -4.957 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.838 -2.962 -6.194 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.058 -5.293 -4.318 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.796 -5.082 -5.893 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.131 -4.770 -3.425 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.731 -4.203 -4.971 1.00 0.00 H new ATOM 214 N PRO A 15 5.797 -0.874 -2.771 1.00 0.00 N ATOM 215 CA PRO A 15 4.954 -0.664 -1.599 1.00 0.00 C ATOM 216 C PRO A 15 3.789 -1.663 -1.561 1.00 0.00 C ATOM 217 O PRO A 15 3.373 -2.201 -2.593 1.00 0.00 O ATOM 218 CB PRO A 15 4.394 0.756 -1.743 1.00 0.00 C ATOM 219 CG PRO A 15 4.771 1.274 -3.129 1.00 0.00 C ATOM 220 CD PRO A 15 5.751 0.258 -3.691 1.00 0.00 C ATOM 0 HA PRO A 15 5.528 -0.802 -0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.311 0.753 -1.619 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.802 1.407 -0.969 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.891 1.365 -3.766 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.224 2.264 -3.068 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.437 -0.068 -4.682 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.741 0.702 -3.800 1.00 0.00 H new ATOM 228 N ILE A 16 3.263 -1.886 -0.366 1.00 0.00 N ATOM 229 CA ILE A 16 2.123 -2.748 -0.061 1.00 0.00 C ATOM 230 C ILE A 16 0.987 -1.956 0.607 1.00 0.00 C ATOM 231 O ILE A 16 1.155 -1.406 1.685 1.00 0.00 O ATOM 232 CB ILE A 16 2.560 -3.903 0.882 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.287 -5.062 0.166 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.408 -4.376 1.782 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.461 -5.940 -0.780 1.00 0.00 C ATOM 0 H ILE A 16 3.642 -1.444 0.471 1.00 0.00 H new ATOM 0 HA ILE A 16 1.758 -3.157 -1.003 1.00 0.00 H new ATOM 0 HB ILE A 16 3.318 -3.476 1.538 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.114 -4.639 -0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.723 -5.707 0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.757 -5.184 2.425 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.063 -3.545 2.398 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.586 -4.735 1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.099 -6.711 -1.211 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.649 -6.410 -0.225 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.046 -5.325 -1.578 1.00 0.00 H new TER 247 ILE A 16