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 69:sc= 1.29 USER MOD Set 1.2: A 12 SER OG : rot 162:sc= 1.18 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0.0356 USER MOD Set 2.2: A 4 SER OG : rot 180:sc= -0.602 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.906 (180deg=0.221) USER MOD Single : A 3 LYS NZ :NH3+ 161:sc= -0.0324 (180deg=-0.268) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.212 -1.796 -0.200 1.00 0.00 N ATOM 2 CA CYS A 1 -1.411 -1.064 0.196 1.00 0.00 C ATOM 3 C CYS A 1 -2.503 -2.075 0.593 1.00 0.00 C ATOM 4 O CYS A 1 -2.460 -3.241 0.214 1.00 0.00 O ATOM 5 CB CYS A 1 -1.860 -0.147 -0.956 1.00 0.00 C ATOM 6 SG CYS A 1 -0.557 0.478 -2.043 1.00 0.00 S ATOM 0 H3 CYS A 1 0.294 -1.262 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.208 -0.428 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.581 -0.692 -1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.386 0.706 -0.528 1.00 0.00 H new ATOM 11 N THR A 2 -3.512 -1.619 1.333 1.00 0.00 N ATOM 12 CA THR A 2 -4.679 -2.396 1.725 1.00 0.00 C ATOM 13 C THR A 2 -5.723 -2.464 0.597 1.00 0.00 C ATOM 14 O THR A 2 -5.667 -1.701 -0.374 1.00 0.00 O ATOM 15 CB THR A 2 -5.391 -1.883 2.989 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.304 -0.482 3.060 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.859 -2.473 4.287 1.00 0.00 C ATOM 0 H THR A 2 -3.537 -0.663 1.687 1.00 0.00 H new ATOM 0 HA THR A 2 -4.271 -3.383 1.942 1.00 0.00 H new ATOM 0 HB THR A 2 -6.426 -2.210 2.892 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.762 -0.166 3.867 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.414 -2.060 5.129 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.979 -3.556 4.270 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.803 -2.226 4.393 1.00 0.00 H new ATOM 25 N LYS A 3 -6.694 -3.368 0.731 1.00 0.00 N ATOM 26 CA LYS A 3 -7.801 -3.548 -0.225 1.00 0.00 C ATOM 27 C LYS A 3 -8.909 -2.494 -0.082 1.00 0.00 C ATOM 28 O LYS A 3 -10.076 -2.752 -0.355 1.00 0.00 O ATOM 29 CB LYS A 3 -8.345 -4.975 -0.172 1.00 0.00 C ATOM 30 CG LYS A 3 -9.091 -5.246 1.152 1.00 0.00 C ATOM 31 CD LYS A 3 -10.330 -6.131 0.950 1.00 0.00 C ATOM 32 CE LYS A 3 -11.259 -6.060 2.168 1.00 0.00 C ATOM 33 NZ LYS A 3 -11.922 -4.736 2.268 1.00 0.00 N ATOM 0 H LYS A 3 -6.739 -4.011 1.521 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.383 -3.387 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.020 -5.140 -1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.523 -5.683 -0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.413 -5.728 1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.393 -4.298 1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.869 -5.811 0.058 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.021 -7.163 0.783 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.015 -6.842 2.097 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.686 -6.251 3.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.760 -4.813 2.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.259 -4.045 2.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.213 -4.421 1.320 1.00 0.00 H new ATOM 47 N SER A 4 -8.528 -1.298 0.354 1.00 0.00 N ATOM 48 CA SER A 4 -9.440 -0.168 0.542 1.00 0.00 C ATOM 49 C SER A 4 -9.397 0.844 -0.616 1.00 0.00 C ATOM 50 O SER A 4 -8.567 0.722 -1.522 1.00 0.00 O ATOM 51 CB SER A 4 -9.128 0.518 1.872 1.00 0.00 C ATOM 52 OG SER A 4 -8.035 1.392 1.715 1.00 0.00 O ATOM 0 H SER A 4 -7.560 -1.080 0.592 1.00 0.00 H new ATOM 0 HA SER A 4 -10.455 -0.565 0.555 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.000 1.071 2.219 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.901 -0.229 2.632 1.00 0.00 H new ATOM 0 HG SER A 4 -7.841 1.830 2.570 1.00 0.00 H new ATOM 58 N ILE A 5 -10.285 1.836 -0.551 1.00 0.00 N ATOM 59 CA ILE A 5 -10.485 2.987 -1.439 1.00 0.00 C ATOM 60 C ILE A 5 -10.669 4.324 -0.681 1.00 0.00 C ATOM 61 O ILE A 5 -11.754 4.555 -0.144 1.00 0.00 O ATOM 62 CB ILE A 5 -11.643 2.748 -2.441 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.336 1.675 -3.508 1.00 0.00 C ATOM 64 CG2 ILE A 5 -12.034 4.077 -3.113 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.452 1.439 -4.538 1.00 0.00 C ATOM 0 H ILE A 5 -10.961 1.856 0.213 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.560 3.082 -2.007 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.479 2.359 -1.860 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.428 1.962 -4.039 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.125 0.733 -3.002 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.848 3.903 -3.816 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.357 4.788 -2.353 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.174 4.482 -3.646 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.140 0.668 -5.243 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.358 1.116 -4.025 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.651 2.365 -5.078 1.00 0.00 H new ATOM 77 N PRO A 6 -9.657 5.215 -0.610 1.00 0.00 N ATOM 78 CA PRO A 6 -8.327 5.093 -1.205 1.00 0.00 C ATOM 79 C PRO A 6 -7.340 4.103 -0.542 1.00 0.00 C ATOM 80 O PRO A 6 -7.187 4.225 0.671 1.00 0.00 O ATOM 81 CB PRO A 6 -7.796 6.528 -1.171 1.00 0.00 C ATOM 82 CG PRO A 6 -8.454 7.192 0.035 1.00 0.00 C ATOM 83 CD PRO A 6 -9.801 6.481 0.104 1.00 0.00 C ATOM 0 HA PRO A 6 -8.414 4.652 -2.198 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.710 6.540 -1.079 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.043 7.057 -2.091 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.872 7.049 0.945 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.568 8.267 -0.105 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.092 6.308 1.140 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.582 7.092 -0.349 1.00 0.00 H new ATOM 91 N PRO A 7 -6.646 3.159 -1.218 1.00 0.00 N ATOM 92 CA PRO A 7 -5.730 2.264 -0.514 1.00 0.00 C ATOM 93 C PRO A 7 -4.552 3.040 0.092 1.00 0.00 C ATOM 94 O PRO A 7 -4.022 3.952 -0.538 1.00 0.00 O ATOM 95 CB PRO A 7 -5.182 1.304 -1.578 1.00 0.00 C ATOM 96 CG PRO A 7 -5.505 1.959 -2.918 1.00 0.00 C ATOM 97 CD PRO A 7 -6.704 2.859 -2.649 1.00 0.00 C ATOM 0 HA PRO A 7 -6.247 1.752 0.297 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.108 1.158 -1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.648 0.322 -1.498 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.657 2.535 -3.289 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.738 1.210 -3.675 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.654 3.770 -3.245 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.637 2.360 -2.909 1.00 0.00 H new ATOM 105 N ILE A 8 -4.129 2.677 1.304 1.00 0.00 N ATOM 106 CA ILE A 8 -2.984 3.307 1.985 1.00 0.00 C ATOM 107 C ILE A 8 -1.720 2.440 1.900 1.00 0.00 C ATOM 108 O ILE A 8 -1.758 1.300 2.344 1.00 0.00 O ATOM 109 CB ILE A 8 -3.360 3.770 3.408 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.324 4.973 3.331 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.126 4.098 4.269 1.00 0.00 C ATOM 112 CD1 ILE A 8 -4.656 5.564 4.704 1.00 0.00 C ATOM 0 H ILE A 8 -4.569 1.935 1.848 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.724 4.221 1.451 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.864 2.940 3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.880 5.748 2.706 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.247 4.661 2.843 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.448 4.418 5.260 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.500 3.210 4.360 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.555 4.898 3.797 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.337 6.406 4.583 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.128 4.802 5.324 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.739 5.906 5.184 1.00 0.00 H new ATOM 124 N CYS A 9 -0.646 2.972 1.305 1.00 0.00 N ATOM 125 CA CYS A 9 0.666 2.377 0.995 1.00 0.00 C ATOM 126 C CYS A 9 1.887 2.720 1.877 1.00 0.00 C ATOM 127 O CYS A 9 2.081 3.892 2.187 1.00 0.00 O ATOM 128 CB CYS A 9 0.943 2.671 -0.489 1.00 0.00 C ATOM 129 SG CYS A 9 -0.390 2.470 -1.691 1.00 0.00 S ATOM 0 H CYS A 9 -0.676 3.942 0.992 1.00 0.00 H new ATOM 0 HA CYS A 9 0.562 1.318 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.296 3.700 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.767 2.030 -0.802 1.00 0.00 H new ATOM 134 N THR A 10 2.733 1.775 2.286 1.00 0.00 N ATOM 135 CA THR A 10 3.921 2.025 3.104 1.00 0.00 C ATOM 136 C THR A 10 5.034 2.652 2.249 1.00 0.00 C ATOM 137 O THR A 10 4.982 2.623 1.021 1.00 0.00 O ATOM 138 CB THR A 10 4.364 0.765 3.862 1.00 0.00 C ATOM 139 OG1 THR A 10 4.284 -0.330 2.986 1.00 0.00 O ATOM 140 CG2 THR A 10 3.578 0.418 5.124 1.00 0.00 C ATOM 0 H THR A 10 2.609 0.790 2.052 1.00 0.00 H new ATOM 0 HA THR A 10 3.671 2.751 3.877 1.00 0.00 H new ATOM 0 HB THR A 10 5.376 0.984 4.204 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.973 -0.246 2.294 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.985 -0.490 5.568 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.656 1.238 5.838 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.531 0.258 4.868 1.00 0.00 H new ATOM 148 N LYS A 11 6.061 3.212 2.897 1.00 0.00 N ATOM 149 CA LYS A 11 7.215 3.833 2.231 1.00 0.00 C ATOM 150 C LYS A 11 8.265 2.802 1.812 1.00 0.00 C ATOM 151 O LYS A 11 9.461 3.094 1.809 1.00 0.00 O ATOM 152 CB LYS A 11 7.848 4.895 3.150 1.00 0.00 C ATOM 153 CG LYS A 11 8.177 6.165 2.351 1.00 0.00 C ATOM 154 CD LYS A 11 9.296 7.033 2.930 1.00 0.00 C ATOM 155 CE LYS A 11 9.264 8.456 2.340 1.00 0.00 C ATOM 156 NZ LYS A 11 9.917 8.549 1.010 1.00 0.00 N ATOM 0 H LYS A 11 6.116 3.248 3.915 1.00 0.00 H new ATOM 0 HA LYS A 11 6.849 4.310 1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.164 5.136 3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.756 4.498 3.604 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.453 5.875 1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.274 6.770 2.275 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.195 7.084 4.014 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.261 6.572 2.721 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.228 8.784 2.253 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.758 9.140 3.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.864 9.529 0.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.914 8.264 1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.431 7.919 0.340 1.00 0.00 H new ATOM 170 N SER A 12 7.782 1.618 1.458 1.00 0.00 N ATOM 171 CA SER A 12 8.511 0.434 0.992 1.00 0.00 C ATOM 172 C SER A 12 8.427 0.342 -0.549 1.00 0.00 C ATOM 173 O SER A 12 7.514 0.922 -1.136 1.00 0.00 O ATOM 174 CB SER A 12 7.945 -0.812 1.682 1.00 0.00 C ATOM 175 OG SER A 12 6.539 -0.710 1.789 1.00 0.00 O ATOM 0 H SER A 12 6.778 1.441 1.491 1.00 0.00 H new ATOM 0 HA SER A 12 9.566 0.509 1.254 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.211 -1.704 1.115 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.386 -0.921 2.673 1.00 0.00 H new ATOM 0 HG SER A 12 6.158 -1.598 1.956 1.00 0.00 H new ATOM 181 N ILE A 13 9.351 -0.374 -1.193 1.00 0.00 N ATOM 182 CA ILE A 13 9.483 -0.626 -2.636 1.00 0.00 C ATOM 183 C ILE A 13 9.669 -2.104 -3.081 1.00 0.00 C ATOM 184 O ILE A 13 10.706 -2.696 -2.795 1.00 0.00 O ATOM 185 CB ILE A 13 10.564 0.262 -3.299 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.049 1.664 -3.708 1.00 0.00 C ATOM 187 CG2 ILE A 13 11.174 -0.430 -4.528 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.094 2.788 -3.614 1.00 0.00 C ATOM 0 H ILE A 13 10.096 -0.836 -0.672 1.00 0.00 H new ATOM 0 HA ILE A 13 8.494 -0.346 -2.998 1.00 0.00 H new ATOM 0 HB ILE A 13 11.327 0.405 -2.534 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.680 1.615 -4.732 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.200 1.923 -3.075 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.930 0.218 -4.972 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.635 -1.370 -4.225 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.391 -0.629 -5.260 1.00 0.00 H new ATOM 0 HD11 ILE A 13 10.642 3.732 -3.920 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.447 2.871 -2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 13 11.934 2.559 -4.269 1.00 0.00 H new ATOM 200 N PRO A 14 8.697 -2.715 -3.767 1.00 0.00 N ATOM 201 CA PRO A 14 7.420 -2.129 -4.156 1.00 0.00 C ATOM 202 C PRO A 14 6.503 -1.895 -2.937 1.00 0.00 C ATOM 203 O PRO A 14 6.420 -2.809 -2.119 1.00 0.00 O ATOM 204 CB PRO A 14 6.844 -3.020 -5.259 1.00 0.00 C ATOM 205 CG PRO A 14 7.500 -4.383 -5.016 1.00 0.00 C ATOM 206 CD PRO A 14 8.773 -4.093 -4.217 1.00 0.00 C ATOM 0 HA PRO A 14 7.534 -1.124 -4.562 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.758 -3.083 -5.195 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.083 -2.633 -6.250 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.833 -5.045 -4.464 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.733 -4.879 -5.958 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.856 -4.771 -3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.658 -4.247 -4.835 1.00 0.00 H new ATOM 214 N PRO A 15 5.813 -0.746 -2.756 1.00 0.00 N ATOM 215 CA PRO A 15 4.962 -0.546 -1.587 1.00 0.00 C ATOM 216 C PRO A 15 3.779 -1.521 -1.582 1.00 0.00 C ATOM 217 O PRO A 15 3.381 -2.056 -2.624 1.00 0.00 O ATOM 218 CB PRO A 15 4.429 0.888 -1.690 1.00 0.00 C ATOM 219 CG PRO A 15 4.651 1.286 -3.148 1.00 0.00 C ATOM 220 CD PRO A 15 5.814 0.429 -3.621 1.00 0.00 C ATOM 0 HA PRO A 15 5.529 -0.718 -0.672 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.373 0.937 -1.423 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.960 1.557 -1.013 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.758 1.104 -3.746 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.882 2.348 -3.236 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.693 0.146 -4.667 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.757 0.971 -3.545 1.00 0.00 H new ATOM 228 N ILE A 16 3.220 -1.740 -0.402 1.00 0.00 N ATOM 229 CA ILE A 16 2.071 -2.597 -0.125 1.00 0.00 C ATOM 230 C ILE A 16 0.914 -1.797 0.495 1.00 0.00 C ATOM 231 O ILE A 16 1.063 -1.191 1.547 1.00 0.00 O ATOM 232 CB ILE A 16 2.476 -3.740 0.848 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.772 -4.479 0.448 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.309 -4.695 1.136 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.420 -5.353 1.528 1.00 0.00 C ATOM 0 H ILE A 16 3.578 -1.297 0.444 1.00 0.00 H new ATOM 0 HA ILE A 16 1.738 -3.018 -1.074 1.00 0.00 H new ATOM 0 HB ILE A 16 2.721 -3.247 1.789 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.554 -5.108 -0.415 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.502 -3.737 0.125 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.639 -5.477 1.820 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.488 -4.140 1.589 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.971 -5.148 0.204 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.321 -5.818 1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.682 -4.735 2.387 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.719 -6.128 1.838 1.00 0.00 H new TER 247 ILE A 16