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= 1.06 USER MOD Set 1.2: A 12 SER OG : rot 171:sc= 0.967 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 4 SER OG : rot 89:sc= -0.75 USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.911 (180deg=0.202) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.122) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.197 -1.980 0.053 1.00 0.00 N ATOM 2 CA CYS A 1 -1.395 -1.246 0.448 1.00 0.00 C ATOM 3 C CYS A 1 -2.506 -2.256 0.793 1.00 0.00 C ATOM 4 O CYS A 1 -2.452 -3.418 0.407 1.00 0.00 O ATOM 5 CB CYS A 1 -1.830 -0.317 -0.702 1.00 0.00 C ATOM 6 SG CYS A 1 -0.516 0.310 -1.774 1.00 0.00 S ATOM 0 H3 CYS A 1 0.321 -1.438 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.193 -0.631 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.548 -0.854 -1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.355 0.536 -0.272 1.00 0.00 H new ATOM 11 N THR A 2 -3.545 -1.799 1.490 1.00 0.00 N ATOM 12 CA THR A 2 -4.728 -2.576 1.830 1.00 0.00 C ATOM 13 C THR A 2 -5.780 -2.536 0.707 1.00 0.00 C ATOM 14 O THR A 2 -5.703 -1.723 -0.218 1.00 0.00 O ATOM 15 CB THR A 2 -5.415 -2.154 3.142 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.599 -0.762 3.167 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.664 -2.580 4.396 1.00 0.00 C ATOM 0 H THR A 2 -3.584 -0.843 1.844 1.00 0.00 H new ATOM 0 HA THR A 2 -4.344 -3.587 1.965 1.00 0.00 H new ATOM 0 HB THR A 2 -6.374 -2.673 3.154 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.038 -0.505 4.005 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.210 -2.246 5.278 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.573 -3.666 4.414 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.670 -2.133 4.394 1.00 0.00 H new ATOM 25 N LYS A 3 -6.776 -3.423 0.787 1.00 0.00 N ATOM 26 CA LYS A 3 -7.860 -3.548 -0.202 1.00 0.00 C ATOM 27 C LYS A 3 -8.922 -2.442 -0.091 1.00 0.00 C ATOM 28 O LYS A 3 -10.098 -2.659 -0.370 1.00 0.00 O ATOM 29 CB LYS A 3 -8.482 -4.947 -0.130 1.00 0.00 C ATOM 30 CG LYS A 3 -9.457 -5.044 1.064 1.00 0.00 C ATOM 31 CD LYS A 3 -9.477 -6.435 1.711 1.00 0.00 C ATOM 32 CE LYS A 3 -10.593 -7.300 1.107 1.00 0.00 C ATOM 33 NZ LYS A 3 -10.838 -8.524 1.908 1.00 0.00 N ATOM 0 H LYS A 3 -6.856 -4.089 1.555 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.411 -3.413 -1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.011 -5.165 -1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.697 -5.696 -0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.178 -4.304 1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.462 -4.792 0.726 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.513 -6.923 1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.627 -6.339 2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.512 -6.716 1.045 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.324 -7.580 0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.598 -9.081 1.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.969 -9.094 1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.119 -8.257 2.873 1.00 0.00 H new ATOM 47 N SER A 4 -8.496 -1.255 0.316 1.00 0.00 N ATOM 48 CA SER A 4 -9.356 -0.071 0.431 1.00 0.00 C ATOM 49 C SER A 4 -9.217 0.895 -0.758 1.00 0.00 C ATOM 50 O SER A 4 -8.337 0.721 -1.607 1.00 0.00 O ATOM 51 CB SER A 4 -9.066 0.641 1.751 1.00 0.00 C ATOM 52 OG SER A 4 -7.803 1.263 1.692 1.00 0.00 O ATOM 0 H SER A 4 -7.527 -1.078 0.582 1.00 0.00 H new ATOM 0 HA SER A 4 -10.390 -0.414 0.416 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.838 1.384 1.951 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.091 -0.074 2.573 1.00 0.00 H new ATOM 0 HG SER A 4 -7.901 2.168 1.329 1.00 0.00 H new ATOM 58 N ILE A 5 -10.072 1.920 -0.776 1.00 0.00 N ATOM 59 CA ILE A 5 -10.165 3.059 -1.699 1.00 0.00 C ATOM 60 C ILE A 5 -10.413 4.408 -0.984 1.00 0.00 C ATOM 61 O ILE A 5 -11.535 4.640 -0.528 1.00 0.00 O ATOM 62 CB ILE A 5 -11.208 2.812 -2.821 1.00 0.00 C ATOM 63 CG1 ILE A 5 -10.781 1.739 -3.846 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.522 4.137 -3.540 1.00 0.00 C ATOM 65 CD1 ILE A 5 -11.632 0.461 -3.883 1.00 0.00 C ATOM 0 H ILE A 5 -10.800 1.981 -0.064 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.184 3.139 -2.168 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.101 2.423 -2.332 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.795 2.189 -4.839 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.749 1.458 -3.638 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.255 3.959 -4.327 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.925 4.853 -2.824 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.608 4.538 -3.979 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.237 -0.217 -4.640 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.601 -0.025 -2.908 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.663 0.717 -4.128 1.00 0.00 H new ATOM 77 N PRO A 6 -9.415 5.307 -0.856 1.00 0.00 N ATOM 78 CA PRO A 6 -8.039 5.177 -1.331 1.00 0.00 C ATOM 79 C PRO A 6 -7.148 4.112 -0.645 1.00 0.00 C ATOM 80 O PRO A 6 -7.096 4.166 0.582 1.00 0.00 O ATOM 81 CB PRO A 6 -7.444 6.582 -1.178 1.00 0.00 C ATOM 82 CG PRO A 6 -8.256 7.267 -0.082 1.00 0.00 C ATOM 83 CD PRO A 6 -9.617 6.589 -0.187 1.00 0.00 C ATOM 0 HA PRO A 6 -8.065 4.803 -2.354 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.389 6.531 -0.908 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.507 7.136 -2.114 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.808 7.123 0.901 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.327 8.342 -0.245 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.050 6.442 0.802 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.313 7.211 -0.750 1.00 0.00 H new ATOM 91 N PRO A 7 -6.437 3.176 -1.312 1.00 0.00 N ATOM 92 CA PRO A 7 -5.594 2.227 -0.586 1.00 0.00 C ATOM 93 C PRO A 7 -4.439 2.946 0.127 1.00 0.00 C ATOM 94 O PRO A 7 -3.830 3.849 -0.442 1.00 0.00 O ATOM 95 CB PRO A 7 -5.012 1.268 -1.631 1.00 0.00 C ATOM 96 CG PRO A 7 -5.197 1.990 -2.964 1.00 0.00 C ATOM 97 CD PRO A 7 -6.373 2.937 -2.752 1.00 0.00 C ATOM 0 HA PRO A 7 -6.182 1.706 0.170 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.960 1.060 -1.436 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.533 0.310 -1.623 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.297 2.538 -3.242 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.402 1.283 -3.768 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.227 3.870 -3.297 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.301 2.496 -3.117 1.00 0.00 H new ATOM 105 N ILE A 8 -4.134 2.554 1.365 1.00 0.00 N ATOM 106 CA ILE A 8 -3.057 3.163 2.167 1.00 0.00 C ATOM 107 C ILE A 8 -1.776 2.317 2.146 1.00 0.00 C ATOM 108 O ILE A 8 -1.791 1.212 2.675 1.00 0.00 O ATOM 109 CB ILE A 8 -3.552 3.543 3.579 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.177 4.955 3.556 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.447 3.446 4.648 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.368 5.053 2.596 1.00 0.00 C ATOM 0 H ILE A 8 -4.626 1.802 1.847 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.773 4.105 1.698 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.313 2.816 3.862 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.502 5.222 4.562 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.418 5.680 3.264 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.855 3.725 5.619 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.072 2.423 4.692 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.631 4.121 4.390 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.770 6.066 2.618 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.040 4.814 1.584 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.141 4.349 2.902 1.00 0.00 H new ATOM 124 N CYS A 9 -0.707 2.832 1.529 1.00 0.00 N ATOM 125 CA CYS A 9 0.629 2.262 1.298 1.00 0.00 C ATOM 126 C CYS A 9 1.818 2.724 2.173 1.00 0.00 C ATOM 127 O CYS A 9 1.935 3.920 2.422 1.00 0.00 O ATOM 128 CB CYS A 9 0.956 2.496 -0.187 1.00 0.00 C ATOM 129 SG CYS A 9 -0.350 2.297 -1.419 1.00 0.00 S ATOM 0 H CYS A 9 -0.763 3.770 1.132 1.00 0.00 H new ATOM 0 HA CYS A 9 0.538 1.219 1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.344 3.510 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.766 1.818 -0.455 1.00 0.00 H new ATOM 134 N THR A 10 2.731 1.859 2.614 1.00 0.00 N ATOM 135 CA THR A 10 3.938 2.237 3.355 1.00 0.00 C ATOM 136 C THR A 10 5.029 2.705 2.383 1.00 0.00 C ATOM 137 O THR A 10 4.945 2.469 1.180 1.00 0.00 O ATOM 138 CB THR A 10 4.382 1.129 4.323 1.00 0.00 C ATOM 139 OG1 THR A 10 4.381 -0.091 3.629 1.00 0.00 O ATOM 140 CG2 THR A 10 3.544 0.957 5.587 1.00 0.00 C ATOM 0 H THR A 10 2.652 0.853 2.464 1.00 0.00 H new ATOM 0 HA THR A 10 3.715 3.088 3.998 1.00 0.00 H new ATOM 0 HB THR A 10 5.368 1.436 4.671 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.101 -0.089 2.964 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.955 0.147 6.189 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.561 1.882 6.164 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.516 0.720 5.313 1.00 0.00 H new ATOM 148 N LYS A 11 6.061 3.378 2.900 1.00 0.00 N ATOM 149 CA LYS A 11 7.174 3.914 2.107 1.00 0.00 C ATOM 150 C LYS A 11 8.173 2.828 1.695 1.00 0.00 C ATOM 151 O LYS A 11 9.381 3.066 1.683 1.00 0.00 O ATOM 152 CB LYS A 11 7.910 5.017 2.896 1.00 0.00 C ATOM 153 CG LYS A 11 8.437 4.447 4.221 1.00 0.00 C ATOM 154 CD LYS A 11 7.737 4.945 5.489 1.00 0.00 C ATOM 155 CE LYS A 11 7.761 3.863 6.586 1.00 0.00 C ATOM 156 NZ LYS A 11 9.135 3.383 6.876 1.00 0.00 N ATOM 0 H LYS A 11 6.149 3.570 3.898 1.00 0.00 H new ATOM 0 HA LYS A 11 6.743 4.332 1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.737 5.410 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.234 5.850 3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.353 3.361 4.186 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.498 4.682 4.299 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.229 5.848 5.851 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.706 5.214 5.259 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.319 4.264 7.498 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.143 3.021 6.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.117 2.760 7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.499 2.856 6.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.754 4.197 7.067 1.00 0.00 H new ATOM 170 N SER A 12 7.634 1.669 1.345 1.00 0.00 N ATOM 171 CA SER A 12 8.304 0.463 0.847 1.00 0.00 C ATOM 172 C SER A 12 8.174 0.389 -0.691 1.00 0.00 C ATOM 173 O SER A 12 7.216 0.936 -1.240 1.00 0.00 O ATOM 174 CB SER A 12 7.724 -0.767 1.555 1.00 0.00 C ATOM 175 OG SER A 12 6.329 -0.619 1.717 1.00 0.00 O ATOM 0 H SER A 12 6.625 1.530 1.406 1.00 0.00 H new ATOM 0 HA SER A 12 9.370 0.495 1.072 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.938 -1.665 0.975 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.200 -0.895 2.527 1.00 0.00 H new ATOM 0 HG SER A 12 5.945 -1.463 2.035 1.00 0.00 H new ATOM 181 N ILE A 13 9.118 -0.255 -1.378 1.00 0.00 N ATOM 182 CA ILE A 13 9.231 -0.452 -2.831 1.00 0.00 C ATOM 183 C ILE A 13 9.547 -1.890 -3.327 1.00 0.00 C ATOM 184 O ILE A 13 10.649 -2.381 -3.104 1.00 0.00 O ATOM 185 CB ILE A 13 10.201 0.558 -3.496 1.00 0.00 C ATOM 186 CG1 ILE A 13 9.702 2.022 -3.448 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.493 0.168 -4.953 1.00 0.00 C ATOM 188 CD1 ILE A 13 10.809 3.086 -3.500 1.00 0.00 C ATOM 0 H ILE A 13 9.898 -0.695 -0.889 1.00 0.00 H new ATOM 0 HA ILE A 13 8.208 -0.262 -3.157 1.00 0.00 H new ATOM 0 HB ILE A 13 11.116 0.509 -2.906 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.021 2.186 -4.284 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.125 2.164 -2.534 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.176 0.894 -5.394 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.949 -0.822 -4.980 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.562 0.155 -5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 13 10.361 4.079 -3.461 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.479 2.956 -2.650 1.00 0.00 H new ATOM 0 HD13 ILE A 13 11.374 2.979 -4.426 1.00 0.00 H new ATOM 200 N PRO A 14 8.610 -2.583 -3.992 1.00 0.00 N ATOM 201 CA PRO A 14 7.266 -2.121 -4.313 1.00 0.00 C ATOM 202 C PRO A 14 6.416 -1.897 -3.044 1.00 0.00 C ATOM 203 O PRO A 14 6.425 -2.794 -2.204 1.00 0.00 O ATOM 204 CB PRO A 14 6.678 -3.116 -5.319 1.00 0.00 C ATOM 205 CG PRO A 14 7.523 -4.383 -5.152 1.00 0.00 C ATOM 206 CD PRO A 14 8.826 -3.931 -4.488 1.00 0.00 C ATOM 0 HA PRO A 14 7.280 -1.135 -4.776 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.626 -3.312 -5.113 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.738 -2.732 -6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.006 -5.120 -4.537 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.718 -4.853 -6.116 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.095 -4.602 -3.673 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.649 -3.951 -5.202 1.00 0.00 H new ATOM 214 N PRO A 15 5.695 -0.771 -2.842 1.00 0.00 N ATOM 215 CA PRO A 15 4.909 -0.581 -1.629 1.00 0.00 C ATOM 216 C PRO A 15 3.758 -1.592 -1.543 1.00 0.00 C ATOM 217 O PRO A 15 3.334 -2.166 -2.552 1.00 0.00 O ATOM 218 CB PRO A 15 4.322 0.832 -1.710 1.00 0.00 C ATOM 219 CG PRO A 15 4.452 1.234 -3.176 1.00 0.00 C ATOM 220 CD PRO A 15 5.583 0.381 -3.730 1.00 0.00 C ATOM 0 HA PRO A 15 5.539 -0.722 -0.750 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.281 0.845 -1.389 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.864 1.522 -1.063 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.523 1.054 -3.717 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.677 2.296 -3.274 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.369 0.066 -4.751 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.517 0.943 -3.759 1.00 0.00 H new ATOM 228 N ILE A 16 3.252 -1.781 -0.335 1.00 0.00 N ATOM 229 CA ILE A 16 2.130 -2.648 0.017 1.00 0.00 C ATOM 230 C ILE A 16 0.980 -1.845 0.646 1.00 0.00 C ATOM 231 O ILE A 16 1.176 -1.119 1.610 1.00 0.00 O ATOM 232 CB ILE A 16 2.598 -3.756 1.000 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.934 -4.426 0.605 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.478 -4.763 1.306 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.740 -5.098 1.721 1.00 0.00 C ATOM 0 H ILE A 16 3.636 -1.304 0.481 1.00 0.00 H new ATOM 0 HA ILE A 16 1.762 -3.109 -0.900 1.00 0.00 H new ATOM 0 HB ILE A 16 2.823 -3.246 1.937 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.723 -5.176 -0.157 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.567 -3.669 0.141 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.848 -5.520 1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.634 -4.242 1.757 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.157 -5.242 0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.652 -5.526 1.304 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.000 -4.358 2.478 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.143 -5.888 2.176 1.00 0.00 H new