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 80:sc= 0.507 USER MOD Set 1.2: A 12 SER OG : rot 171:sc= 0.463 USER MOD Set 2.1: A 2 THR OG1 : rot -171:sc= 0.909 USER MOD Set 2.2: A 4 SER OG : rot -89:sc= 0.845 USER MOD Single : A 1 CYS N :NH3+ 145:sc= 0.906 (180deg=0.231) USER MOD Single : A 3 LYS NZ :NH3+ -146:sc= -0.142 (180deg=-0.929) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.234 -1.942 -0.022 1.00 0.00 N ATOM 2 CA CYS A 1 -1.439 -1.215 0.366 1.00 0.00 C ATOM 3 C CYS A 1 -2.566 -2.230 0.631 1.00 0.00 C ATOM 4 O CYS A 1 -2.515 -3.369 0.179 1.00 0.00 O ATOM 5 CB CYS A 1 -1.821 -0.224 -0.748 1.00 0.00 C ATOM 6 SG CYS A 1 -0.459 0.443 -1.737 1.00 0.00 S ATOM 0 H3 CYS A 1 0.293 -1.389 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.266 -0.643 1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.520 -0.720 -1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.354 0.611 -0.294 1.00 0.00 H new ATOM 11 N THR A 2 -3.612 -1.805 1.333 1.00 0.00 N ATOM 12 CA THR A 2 -4.816 -2.580 1.593 1.00 0.00 C ATOM 13 C THR A 2 -5.782 -2.547 0.398 1.00 0.00 C ATOM 14 O THR A 2 -5.654 -1.721 -0.512 1.00 0.00 O ATOM 15 CB THR A 2 -5.604 -2.138 2.838 1.00 0.00 C ATOM 16 OG1 THR A 2 -6.062 -0.818 2.678 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.814 -2.223 4.137 1.00 0.00 C ATOM 0 H THR A 2 -3.643 -0.875 1.751 1.00 0.00 H new ATOM 0 HA THR A 2 -4.440 -3.588 1.769 1.00 0.00 H new ATOM 0 HB THR A 2 -6.435 -2.839 2.920 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.437 -0.497 3.525 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.441 -1.894 4.966 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.501 -3.253 4.305 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.935 -1.582 4.071 1.00 0.00 H new ATOM 25 N LYS A 3 -6.772 -3.444 0.398 1.00 0.00 N ATOM 26 CA LYS A 3 -7.805 -3.542 -0.646 1.00 0.00 C ATOM 27 C LYS A 3 -8.932 -2.510 -0.491 1.00 0.00 C ATOM 28 O LYS A 3 -10.069 -2.742 -0.889 1.00 0.00 O ATOM 29 CB LYS A 3 -8.332 -4.971 -0.775 1.00 0.00 C ATOM 30 CG LYS A 3 -8.922 -5.212 -2.182 1.00 0.00 C ATOM 31 CD LYS A 3 -8.938 -6.695 -2.575 1.00 0.00 C ATOM 32 CE LYS A 3 -7.955 -6.960 -3.722 1.00 0.00 C ATOM 33 NZ LYS A 3 -8.256 -6.125 -4.912 1.00 0.00 N ATOM 0 H LYS A 3 -6.883 -4.138 1.137 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.317 -3.287 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.525 -5.679 -0.588 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.096 -5.151 -0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.939 -4.821 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.341 -4.653 -2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.674 -7.308 -1.713 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.944 -6.986 -2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.939 -6.757 -3.384 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.995 -8.014 -3.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.029 -6.658 -5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.265 -5.875 -4.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.684 -5.257 -4.880 1.00 0.00 H new ATOM 47 N SER A 4 -8.601 -1.361 0.088 1.00 0.00 N ATOM 48 CA SER A 4 -9.533 -0.249 0.290 1.00 0.00 C ATOM 49 C SER A 4 -9.381 0.864 -0.760 1.00 0.00 C ATOM 50 O SER A 4 -8.447 0.840 -1.566 1.00 0.00 O ATOM 51 CB SER A 4 -9.357 0.312 1.702 1.00 0.00 C ATOM 52 OG SER A 4 -8.093 0.921 1.820 1.00 0.00 O ATOM 0 H SER A 4 -7.662 -1.169 0.437 1.00 0.00 H new ATOM 0 HA SER A 4 -10.542 -0.643 0.168 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.142 1.038 1.915 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.455 -0.488 2.436 1.00 0.00 H new ATOM 0 HG SER A 4 -7.435 0.255 2.108 1.00 0.00 H new ATOM 58 N ILE A 5 -10.299 1.831 -0.717 1.00 0.00 N ATOM 59 CA ILE A 5 -10.439 3.041 -1.538 1.00 0.00 C ATOM 60 C ILE A 5 -10.706 4.320 -0.710 1.00 0.00 C ATOM 61 O ILE A 5 -11.828 4.494 -0.228 1.00 0.00 O ATOM 62 CB ILE A 5 -11.497 2.860 -2.657 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.371 1.530 -3.428 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.418 4.051 -3.630 1.00 0.00 C ATOM 65 CD1 ILE A 5 -10.603 1.601 -4.758 1.00 0.00 C ATOM 0 H ILE A 5 -11.049 1.782 -0.028 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.469 3.186 -2.014 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.470 2.827 -2.168 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.878 0.803 -2.783 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.373 1.151 -3.628 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.161 3.927 -4.418 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.614 4.977 -3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.423 4.094 -4.073 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.575 0.612 -5.215 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.104 2.298 -5.431 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.585 1.944 -4.573 1.00 0.00 H new ATOM 77 N PRO A 6 -9.725 5.226 -0.523 1.00 0.00 N ATOM 78 CA PRO A 6 -8.357 5.166 -1.029 1.00 0.00 C ATOM 79 C PRO A 6 -7.396 4.156 -0.356 1.00 0.00 C ATOM 80 O PRO A 6 -7.340 4.202 0.872 1.00 0.00 O ATOM 81 CB PRO A 6 -7.833 6.603 -0.910 1.00 0.00 C ATOM 82 CG PRO A 6 -8.698 7.319 0.126 1.00 0.00 C ATOM 83 CD PRO A 6 -9.941 6.443 0.255 1.00 0.00 C ATOM 0 HA PRO A 6 -8.387 4.780 -2.048 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.787 6.606 -0.605 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.886 7.112 -1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.179 7.414 1.080 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.955 8.327 -0.199 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.126 6.198 1.301 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.820 6.975 -0.108 1.00 0.00 H new ATOM 91 N PRO A 7 -6.630 3.271 -1.036 1.00 0.00 N ATOM 92 CA PRO A 7 -5.746 2.352 -0.320 1.00 0.00 C ATOM 93 C PRO A 7 -4.637 3.117 0.422 1.00 0.00 C ATOM 94 O PRO A 7 -4.268 4.218 0.018 1.00 0.00 O ATOM 95 CB PRO A 7 -5.094 1.457 -1.381 1.00 0.00 C ATOM 96 CG PRO A 7 -5.351 2.165 -2.710 1.00 0.00 C ATOM 97 CD PRO A 7 -6.570 3.049 -2.478 1.00 0.00 C ATOM 0 HA PRO A 7 -6.315 1.782 0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.026 1.340 -1.196 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.529 0.458 -1.376 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.488 2.759 -3.010 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.535 1.445 -3.508 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.477 3.993 -3.016 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.478 2.565 -2.838 1.00 0.00 H new ATOM 105 N ILE A 8 -4.105 2.544 1.502 1.00 0.00 N ATOM 106 CA ILE A 8 -3.028 3.159 2.299 1.00 0.00 C ATOM 107 C ILE A 8 -1.720 2.359 2.211 1.00 0.00 C ATOM 108 O ILE A 8 -1.690 1.223 2.665 1.00 0.00 O ATOM 109 CB ILE A 8 -3.502 3.484 3.729 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.644 4.524 3.680 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.352 3.976 4.630 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.649 4.359 4.823 1.00 0.00 C ATOM 0 H ILE A 8 -4.406 1.636 1.855 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.780 4.126 1.860 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.874 2.560 4.172 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.218 5.526 3.720 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.167 4.437 2.728 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.737 4.192 5.627 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.586 3.204 4.696 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.919 4.881 4.205 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.427 5.117 4.735 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.100 3.368 4.771 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.136 4.474 5.778 1.00 0.00 H new ATOM 124 N CYS A 9 -0.681 2.942 1.600 1.00 0.00 N ATOM 125 CA CYS A 9 0.655 2.415 1.277 1.00 0.00 C ATOM 126 C CYS A 9 1.872 2.837 2.136 1.00 0.00 C ATOM 127 O CYS A 9 1.899 3.970 2.608 1.00 0.00 O ATOM 128 CB CYS A 9 0.910 2.736 -0.205 1.00 0.00 C ATOM 129 SG CYS A 9 -0.402 2.440 -1.409 1.00 0.00 S ATOM 0 H CYS A 9 -0.765 3.908 1.282 1.00 0.00 H new ATOM 0 HA CYS A 9 0.599 1.353 1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.183 3.789 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.780 2.161 -0.520 1.00 0.00 H new ATOM 134 N THR A 10 2.897 2.008 2.337 1.00 0.00 N ATOM 135 CA THR A 10 4.114 2.362 3.073 1.00 0.00 C ATOM 136 C THR A 10 5.202 2.841 2.099 1.00 0.00 C ATOM 137 O THR A 10 5.103 2.636 0.892 1.00 0.00 O ATOM 138 CB THR A 10 4.561 1.227 4.006 1.00 0.00 C ATOM 139 OG1 THR A 10 4.269 0.002 3.385 1.00 0.00 O ATOM 140 CG2 THR A 10 3.933 1.203 5.399 1.00 0.00 C ATOM 0 H THR A 10 2.906 1.051 1.985 1.00 0.00 H new ATOM 0 HA THR A 10 3.902 3.201 3.736 1.00 0.00 H new ATOM 0 HB THR A 10 5.625 1.401 4.168 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.959 -0.199 2.718 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.328 0.357 5.962 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.171 2.129 5.922 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.851 1.106 5.309 1.00 0.00 H new ATOM 148 N LYS A 11 6.246 3.496 2.621 1.00 0.00 N ATOM 149 CA LYS A 11 7.354 4.047 1.827 1.00 0.00 C ATOM 150 C LYS A 11 8.403 2.989 1.475 1.00 0.00 C ATOM 151 O LYS A 11 9.595 3.288 1.413 1.00 0.00 O ATOM 152 CB LYS A 11 8.016 5.210 2.598 1.00 0.00 C ATOM 153 CG LYS A 11 7.090 6.436 2.588 1.00 0.00 C ATOM 154 CD LYS A 11 5.648 6.190 3.034 1.00 0.00 C ATOM 155 CE LYS A 11 4.969 7.490 3.503 1.00 0.00 C ATOM 156 NZ LYS A 11 3.531 7.298 3.822 1.00 0.00 N ATOM 0 H LYS A 11 6.347 3.661 3.622 1.00 0.00 H new ATOM 0 HA LYS A 11 6.936 4.410 0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.222 4.907 3.625 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.973 5.462 2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.524 7.200 3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.072 6.845 1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.080 5.760 2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.637 5.460 3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.486 7.868 4.385 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.067 8.248 2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.121 8.202 4.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.029 6.963 2.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.435 6.595 4.582 1.00 0.00 H new ATOM 170 N SER A 12 7.923 1.773 1.247 1.00 0.00 N ATOM 171 CA SER A 12 8.650 0.560 0.863 1.00 0.00 C ATOM 172 C SER A 12 8.514 0.327 -0.659 1.00 0.00 C ATOM 173 O SER A 12 7.545 0.795 -1.258 1.00 0.00 O ATOM 174 CB SER A 12 8.123 -0.626 1.679 1.00 0.00 C ATOM 175 OG SER A 12 6.717 -0.550 1.789 1.00 0.00 O ATOM 0 H SER A 12 6.923 1.589 1.333 1.00 0.00 H new ATOM 0 HA SER A 12 9.712 0.671 1.081 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.408 -1.563 1.200 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.574 -0.625 2.671 1.00 0.00 H new ATOM 0 HG SER A 12 6.374 -1.379 2.183 1.00 0.00 H new ATOM 181 N ILE A 13 9.447 -0.401 -1.275 1.00 0.00 N ATOM 182 CA ILE A 13 9.508 -0.826 -2.683 1.00 0.00 C ATOM 183 C ILE A 13 9.594 -2.349 -2.955 1.00 0.00 C ATOM 184 O ILE A 13 10.602 -2.970 -2.629 1.00 0.00 O ATOM 185 CB ILE A 13 10.595 -0.070 -3.487 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.546 1.467 -3.303 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.512 -0.394 -4.988 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.724 2.074 -2.527 1.00 0.00 C ATOM 0 H ILE A 13 10.256 -0.742 -0.756 1.00 0.00 H new ATOM 0 HA ILE A 13 8.520 -0.541 -3.045 1.00 0.00 H new ATOM 0 HB ILE A 13 11.542 -0.423 -3.080 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.503 1.933 -4.287 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.621 1.725 -2.787 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.289 0.153 -5.522 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.654 -1.464 -5.138 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.534 -0.101 -5.370 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.594 3.154 -2.454 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.760 1.644 -1.526 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.655 1.855 -3.050 1.00 0.00 H new ATOM 200 N PRO A 14 8.559 -2.980 -3.532 1.00 0.00 N ATOM 201 CA PRO A 14 7.312 -2.365 -3.968 1.00 0.00 C ATOM 202 C PRO A 14 6.408 -1.983 -2.774 1.00 0.00 C ATOM 203 O PRO A 14 6.249 -2.835 -1.900 1.00 0.00 O ATOM 204 CB PRO A 14 6.692 -3.339 -4.972 1.00 0.00 C ATOM 205 CG PRO A 14 7.276 -4.701 -4.583 1.00 0.00 C ATOM 206 CD PRO A 14 8.565 -4.405 -3.814 1.00 0.00 C ATOM 0 HA PRO A 14 7.471 -1.405 -4.460 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.604 -3.339 -4.907 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.950 -3.073 -5.997 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.575 -5.264 -3.967 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.480 -5.305 -5.467 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.607 -4.983 -2.891 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.440 -4.680 -4.403 1.00 0.00 H new ATOM 214 N PRO A 15 5.789 -0.784 -2.684 1.00 0.00 N ATOM 215 CA PRO A 15 4.914 -0.463 -1.564 1.00 0.00 C ATOM 216 C PRO A 15 3.668 -1.359 -1.551 1.00 0.00 C ATOM 217 O PRO A 15 3.086 -1.665 -2.598 1.00 0.00 O ATOM 218 CB PRO A 15 4.471 0.990 -1.776 1.00 0.00 C ATOM 219 CG PRO A 15 4.870 1.373 -3.200 1.00 0.00 C ATOM 220 CD PRO A 15 5.889 0.328 -3.627 1.00 0.00 C ATOM 0 HA PRO A 15 5.439 -0.613 -0.621 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.395 1.090 -1.637 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.949 1.649 -1.051 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.006 1.373 -3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.297 2.375 -3.232 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.690 -0.011 -4.644 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.895 0.747 -3.622 1.00 0.00 H new ATOM 228 N ILE A 16 3.267 -1.766 -0.357 1.00 0.00 N ATOM 229 CA ILE A 16 2.096 -2.587 -0.063 1.00 0.00 C ATOM 230 C ILE A 16 0.954 -1.745 0.527 1.00 0.00 C ATOM 231 O ILE A 16 1.163 -0.955 1.436 1.00 0.00 O ATOM 232 CB ILE A 16 2.472 -3.715 0.939 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.606 -4.638 0.448 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.224 -4.471 1.420 1.00 0.00 C ATOM 235 CD1 ILE A 16 3.355 -5.446 -0.831 1.00 0.00 C ATOM 0 H ILE A 16 3.781 -1.518 0.488 1.00 0.00 H new ATOM 0 HA ILE A 16 1.755 -3.024 -1.002 1.00 0.00 H new ATOM 0 HB ILE A 16 2.901 -3.224 1.813 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.494 -4.026 0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.840 -5.339 1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.519 -5.253 2.119 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.547 -3.776 1.917 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.719 -4.920 0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.234 -6.050 -1.058 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.494 -6.099 -0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.159 -4.765 -1.659 1.00 0.00 H new