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= 1.03 USER MOD Set 1.2: A 12 SER OG : rot -99:sc= 1.19 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 4 SER OG : rot 180:sc= -0.279 USER MOD Single : A 1 CYS N :NH3+ 146:sc= 0.945 (180deg=0.207) 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 -0.196 -1.638 -0.575 1.00 0.00 N ATOM 2 CA CYS A 1 -1.351 -0.902 -0.066 1.00 0.00 C ATOM 3 C CYS A 1 -2.420 -1.911 0.388 1.00 0.00 C ATOM 4 O CYS A 1 -2.401 -3.076 0.005 1.00 0.00 O ATOM 5 CB CYS A 1 -1.874 0.053 -1.155 1.00 0.00 C ATOM 6 SG CYS A 1 -0.650 0.692 -2.323 1.00 0.00 S ATOM 0 H3 CYS A 1 0.238 -1.106 -1.356 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.075 -0.292 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.647 -0.466 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.353 0.901 -0.664 1.00 0.00 H new ATOM 11 N THR A 2 -3.379 -1.458 1.191 1.00 0.00 N ATOM 12 CA THR A 2 -4.504 -2.244 1.677 1.00 0.00 C ATOM 13 C THR A 2 -5.604 -2.387 0.612 1.00 0.00 C ATOM 14 O THR A 2 -5.623 -1.671 -0.395 1.00 0.00 O ATOM 15 CB THR A 2 -5.155 -1.701 2.961 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.437 -0.332 2.819 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.309 -1.894 4.213 1.00 0.00 C ATOM 0 H THR A 2 -3.392 -0.497 1.533 1.00 0.00 H new ATOM 0 HA THR A 2 -4.061 -3.213 1.909 1.00 0.00 H new ATOM 0 HB THR A 2 -6.068 -2.282 3.094 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.853 0.003 3.641 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.836 -1.485 5.075 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.128 -2.957 4.369 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.357 -1.377 4.092 1.00 0.00 H new ATOM 25 N LYS A 3 -6.547 -3.307 0.840 1.00 0.00 N ATOM 26 CA LYS A 3 -7.700 -3.555 -0.043 1.00 0.00 C ATOM 27 C LYS A 3 -8.833 -2.533 0.133 1.00 0.00 C ATOM 28 O LYS A 3 -10.001 -2.825 -0.106 1.00 0.00 O ATOM 29 CB LYS A 3 -8.187 -4.996 0.079 1.00 0.00 C ATOM 30 CG LYS A 3 -8.474 -5.616 -1.306 1.00 0.00 C ATOM 31 CD LYS A 3 -9.967 -5.902 -1.524 1.00 0.00 C ATOM 32 CE LYS A 3 -10.321 -5.906 -3.017 1.00 0.00 C ATOM 33 NZ LYS A 3 -11.743 -5.545 -3.238 1.00 0.00 N ATOM 0 H LYS A 3 -6.533 -3.914 1.659 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.347 -3.413 -1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.436 -5.592 0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.092 -5.025 0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.120 -4.940 -2.084 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.911 -6.543 -1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.223 -6.866 -1.085 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.563 -5.149 -1.009 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.679 -5.202 -3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.125 -6.893 -3.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.950 -5.557 -4.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.355 -6.232 -2.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.922 -4.593 -2.859 1.00 0.00 H new ATOM 47 N SER A 4 -8.474 -1.323 0.547 1.00 0.00 N ATOM 48 CA SER A 4 -9.408 -0.216 0.751 1.00 0.00 C ATOM 49 C SER A 4 -9.424 0.785 -0.416 1.00 0.00 C ATOM 50 O SER A 4 -8.603 0.689 -1.334 1.00 0.00 O ATOM 51 CB SER A 4 -9.066 0.502 2.058 1.00 0.00 C ATOM 52 OG SER A 4 -8.098 1.496 1.817 1.00 0.00 O ATOM 0 H SER A 4 -7.506 -1.077 0.755 1.00 0.00 H new ATOM 0 HA SER A 4 -10.409 -0.643 0.803 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.964 0.951 2.483 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.691 -0.214 2.790 1.00 0.00 H new ATOM 0 HG SER A 4 -7.883 1.954 2.656 1.00 0.00 H new ATOM 58 N ILE A 5 -10.345 1.746 -0.344 1.00 0.00 N ATOM 59 CA ILE A 5 -10.598 2.883 -1.239 1.00 0.00 C ATOM 60 C ILE A 5 -10.834 4.215 -0.490 1.00 0.00 C ATOM 61 O ILE A 5 -11.909 4.395 0.086 1.00 0.00 O ATOM 62 CB ILE A 5 -11.729 2.578 -2.252 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.365 1.491 -3.286 1.00 0.00 C ATOM 64 CG2 ILE A 5 -12.144 3.879 -2.966 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.474 0.483 -3.627 1.00 0.00 C ATOM 0 H ILE A 5 -11.009 1.749 0.430 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.679 3.025 -1.807 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.563 2.174 -1.678 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.055 1.984 -4.207 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.502 0.939 -2.914 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.940 3.665 -3.679 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.500 4.600 -2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.286 4.294 -3.494 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.103 -0.231 -4.362 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.773 -0.049 -2.724 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.334 1.013 -4.037 1.00 0.00 H new ATOM 77 N PRO A 6 -9.877 5.166 -0.476 1.00 0.00 N ATOM 78 CA PRO A 6 -8.559 5.106 -1.104 1.00 0.00 C ATOM 79 C PRO A 6 -7.531 4.112 -0.507 1.00 0.00 C ATOM 80 O PRO A 6 -7.331 4.206 0.702 1.00 0.00 O ATOM 81 CB PRO A 6 -8.028 6.544 -1.051 1.00 0.00 C ATOM 82 CG PRO A 6 -8.765 7.227 0.096 1.00 0.00 C ATOM 83 CD PRO A 6 -10.076 6.452 0.188 1.00 0.00 C ATOM 0 HA PRO A 6 -8.686 4.707 -2.110 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.951 6.555 -0.883 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.210 7.061 -1.993 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.200 7.171 1.026 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.937 8.284 -0.110 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.361 6.305 1.230 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.884 7.008 -0.288 1.00 0.00 H new ATOM 91 N PRO A 7 -6.860 3.190 -1.235 1.00 0.00 N ATOM 92 CA PRO A 7 -5.867 2.323 -0.599 1.00 0.00 C ATOM 93 C PRO A 7 -4.667 3.134 -0.086 1.00 0.00 C ATOM 94 O PRO A 7 -4.190 4.035 -0.772 1.00 0.00 O ATOM 95 CB PRO A 7 -5.386 1.340 -1.673 1.00 0.00 C ATOM 96 CG PRO A 7 -5.883 1.903 -3.003 1.00 0.00 C ATOM 97 CD PRO A 7 -6.979 2.907 -2.665 1.00 0.00 C ATOM 0 HA PRO A 7 -6.311 1.812 0.255 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.299 1.254 -1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.786 0.341 -1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.071 2.384 -3.548 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.269 1.108 -3.641 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.864 3.819 -3.251 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.963 2.500 -2.899 1.00 0.00 H new ATOM 105 N ILE A 8 -4.163 2.810 1.106 1.00 0.00 N ATOM 106 CA ILE A 8 -2.988 3.475 1.697 1.00 0.00 C ATOM 107 C ILE A 8 -1.758 2.553 1.723 1.00 0.00 C ATOM 108 O ILE A 8 -1.846 1.466 2.280 1.00 0.00 O ATOM 109 CB ILE A 8 -3.332 4.122 3.055 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.491 5.128 2.878 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.121 4.801 3.723 1.00 0.00 C ATOM 112 CD1 ILE A 8 -4.319 6.382 3.742 1.00 0.00 C ATOM 0 H ILE A 8 -4.556 2.076 1.696 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.700 4.302 1.048 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.641 3.319 3.725 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.557 5.420 1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.432 4.641 3.134 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.427 5.237 4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.340 4.061 3.898 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.738 5.586 3.071 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.161 7.055 3.579 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.281 6.097 4.793 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.393 6.887 3.469 1.00 0.00 H new ATOM 124 N CYS A 9 -0.649 2.989 1.116 1.00 0.00 N ATOM 125 CA CYS A 9 0.665 2.345 0.950 1.00 0.00 C ATOM 126 C CYS A 9 1.832 2.745 1.883 1.00 0.00 C ATOM 127 O CYS A 9 1.977 3.928 2.171 1.00 0.00 O ATOM 128 CB CYS A 9 1.062 2.525 -0.526 1.00 0.00 C ATOM 129 SG CYS A 9 -0.232 2.595 -1.782 1.00 0.00 S ATOM 0 H CYS A 9 -0.648 3.910 0.677 1.00 0.00 H new ATOM 0 HA CYS A 9 0.512 1.311 1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.642 3.445 -0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.730 1.705 -0.789 1.00 0.00 H new ATOM 134 N THR A 10 2.683 1.836 2.356 1.00 0.00 N ATOM 135 CA THR A 10 3.845 2.148 3.194 1.00 0.00 C ATOM 136 C THR A 10 5.017 2.620 2.320 1.00 0.00 C ATOM 137 O THR A 10 5.018 2.430 1.106 1.00 0.00 O ATOM 138 CB THR A 10 4.194 0.986 4.136 1.00 0.00 C ATOM 139 OG1 THR A 10 4.476 -0.148 3.357 1.00 0.00 O ATOM 140 CG2 THR A 10 3.136 0.599 5.167 1.00 0.00 C ATOM 0 H THR A 10 2.584 0.839 2.164 1.00 0.00 H new ATOM 0 HA THR A 10 3.597 2.978 3.855 1.00 0.00 H new ATOM 0 HB THR A 10 5.043 1.345 4.718 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.703 -0.900 3.944 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.502 -0.232 5.770 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.928 1.452 5.813 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.221 0.301 4.655 1.00 0.00 H new ATOM 148 N LYS A 11 6.033 3.236 2.938 1.00 0.00 N ATOM 149 CA LYS A 11 7.227 3.742 2.253 1.00 0.00 C ATOM 150 C LYS A 11 8.234 2.633 1.942 1.00 0.00 C ATOM 151 O LYS A 11 9.442 2.830 2.078 1.00 0.00 O ATOM 152 CB LYS A 11 7.922 4.816 3.117 1.00 0.00 C ATOM 153 CG LYS A 11 7.159 6.144 3.035 1.00 0.00 C ATOM 154 CD LYS A 11 5.968 6.279 3.988 1.00 0.00 C ATOM 155 CE LYS A 11 5.693 7.760 4.312 1.00 0.00 C ATOM 156 NZ LYS A 11 6.344 8.192 5.574 1.00 0.00 N ATOM 0 H LYS A 11 6.048 3.399 3.945 1.00 0.00 H new ATOM 0 HA LYS A 11 6.890 4.171 1.309 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.972 4.482 4.153 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.948 4.957 2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.857 6.957 3.236 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.802 6.275 2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.083 5.830 3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.169 5.732 4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.050 8.381 3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.617 7.919 4.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.130 9.195 5.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.985 7.618 6.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.373 8.066 5.494 1.00 0.00 H new ATOM 170 N SER A 12 7.706 1.488 1.533 1.00 0.00 N ATOM 171 CA SER A 12 8.392 0.258 1.130 1.00 0.00 C ATOM 172 C SER A 12 8.453 0.172 -0.413 1.00 0.00 C ATOM 173 O SER A 12 7.587 0.736 -1.081 1.00 0.00 O ATOM 174 CB SER A 12 7.683 -0.948 1.760 1.00 0.00 C ATOM 175 OG SER A 12 6.284 -0.763 1.717 1.00 0.00 O ATOM 0 H SER A 12 6.694 1.382 1.467 1.00 0.00 H new ATOM 0 HA SER A 12 9.421 0.260 1.490 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.954 -1.859 1.226 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.010 -1.074 2.792 1.00 0.00 H new ATOM 0 HG SER A 12 5.969 -0.444 2.589 1.00 0.00 H new ATOM 181 N ILE A 13 9.439 -0.534 -0.969 1.00 0.00 N ATOM 182 CA ILE A 13 9.686 -0.813 -2.390 1.00 0.00 C ATOM 183 C ILE A 13 9.779 -2.305 -2.809 1.00 0.00 C ATOM 184 O ILE A 13 10.739 -2.978 -2.447 1.00 0.00 O ATOM 185 CB ILE A 13 10.899 -0.028 -2.948 1.00 0.00 C ATOM 186 CG1 ILE A 13 11.046 1.393 -2.349 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.850 0.076 -4.480 1.00 0.00 C ATOM 188 CD1 ILE A 13 12.434 2.033 -2.504 1.00 0.00 C ATOM 0 H ILE A 13 10.153 -0.967 -0.383 1.00 0.00 H new ATOM 0 HA ILE A 13 8.766 -0.453 -2.850 1.00 0.00 H new ATOM 0 HB ILE A 13 11.771 -0.607 -2.645 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.310 2.045 -2.819 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.802 1.349 -1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.717 0.633 -4.835 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.859 -0.924 -4.913 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.939 0.593 -4.781 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.430 3.025 -2.052 1.00 0.00 H new ATOM 0 HD12 ILE A 13 13.179 1.411 -2.008 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.679 2.118 -3.563 1.00 0.00 H new ATOM 200 N PRO A 14 8.804 -2.847 -3.551 1.00 0.00 N ATOM 201 CA PRO A 14 7.618 -2.160 -4.045 1.00 0.00 C ATOM 202 C PRO A 14 6.600 -1.884 -2.917 1.00 0.00 C ATOM 203 O PRO A 14 6.350 -2.813 -2.153 1.00 0.00 O ATOM 204 CB PRO A 14 7.100 -3.009 -5.206 1.00 0.00 C ATOM 205 CG PRO A 14 7.578 -4.426 -4.877 1.00 0.00 C ATOM 206 CD PRO A 14 8.798 -4.237 -3.973 1.00 0.00 C ATOM 0 HA PRO A 14 7.836 -1.157 -4.412 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.014 -2.962 -5.280 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.500 -2.665 -6.160 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.799 -4.997 -4.373 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.840 -4.974 -5.782 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.745 -4.901 -3.111 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.716 -4.481 -4.508 1.00 0.00 H new ATOM 214 N PRO A 15 5.980 -0.690 -2.774 1.00 0.00 N ATOM 215 CA PRO A 15 5.017 -0.460 -1.705 1.00 0.00 C ATOM 216 C PRO A 15 3.772 -1.342 -1.872 1.00 0.00 C ATOM 217 O PRO A 15 3.327 -1.609 -2.994 1.00 0.00 O ATOM 218 CB PRO A 15 4.583 1.007 -1.808 1.00 0.00 C ATOM 219 CG PRO A 15 5.108 1.514 -3.149 1.00 0.00 C ATOM 220 CD PRO A 15 6.174 0.514 -3.573 1.00 0.00 C ATOM 0 HA PRO A 15 5.475 -0.697 -0.744 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.498 1.096 -1.756 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.991 1.592 -0.984 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.308 1.571 -3.887 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.526 2.516 -3.053 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.088 0.288 -4.636 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.171 0.924 -3.414 1.00 0.00 H new ATOM 228 N ILE A 16 3.224 -1.776 -0.750 1.00 0.00 N ATOM 229 CA ILE A 16 2.025 -2.599 -0.626 1.00 0.00 C ATOM 230 C ILE A 16 0.909 -1.851 0.121 1.00 0.00 C ATOM 231 O ILE A 16 1.071 -1.470 1.272 1.00 0.00 O ATOM 232 CB ILE A 16 2.353 -3.910 0.144 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.646 -4.612 -0.328 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.141 -4.848 0.225 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.406 -5.440 0.716 1.00 0.00 C ATOM 0 H ILE A 16 3.628 -1.550 0.159 1.00 0.00 H new ATOM 0 HA ILE A 16 1.681 -2.832 -1.633 1.00 0.00 H new ATOM 0 HB ILE A 16 2.577 -3.606 1.166 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.392 -5.267 -1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.323 -3.851 -0.716 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.415 -5.751 0.771 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.325 -4.344 0.743 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.821 -5.116 -0.782 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.292 -5.879 0.257 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.706 -4.796 1.543 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.760 -6.234 1.091 1.00 0.00 H new