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 70:sc= 0.623 USER MOD Set 1.2: A 12 SER OG : rot 171:sc= 0.0115 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0.00152 USER MOD Set 2.2: A 4 SER OG : rot -95:sc= -0.817 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.919 (180deg=0.23) USER MOD Single : A 3 LYS NZ :NH3+ 145:sc= -0.18 (180deg=-0.58) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.119 -1.834 -0.153 1.00 0.00 N ATOM 2 CA CYS A 1 -1.305 -1.106 0.292 1.00 0.00 C ATOM 3 C CYS A 1 -2.410 -2.121 0.637 1.00 0.00 C ATOM 4 O CYS A 1 -2.378 -3.270 0.209 1.00 0.00 O ATOM 5 CB CYS A 1 -1.745 -0.122 -0.807 1.00 0.00 C ATOM 6 SG CYS A 1 -0.436 0.542 -1.866 1.00 0.00 S ATOM 0 H3 CYS A 1 0.392 -1.267 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.089 -0.522 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.476 -0.623 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.257 0.715 -0.331 1.00 0.00 H new ATOM 11 N THR A 2 -3.421 -1.686 1.386 1.00 0.00 N ATOM 12 CA THR A 2 -4.602 -2.467 1.734 1.00 0.00 C ATOM 13 C THR A 2 -5.633 -2.482 0.594 1.00 0.00 C ATOM 14 O THR A 2 -5.572 -1.667 -0.332 1.00 0.00 O ATOM 15 CB THR A 2 -5.310 -2.015 3.024 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.659 -0.658 2.933 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.478 -2.229 4.281 1.00 0.00 C ATOM 0 H THR A 2 -3.439 -0.746 1.781 1.00 0.00 H new ATOM 0 HA THR A 2 -4.210 -3.469 1.908 1.00 0.00 H new ATOM 0 HB THR A 2 -6.199 -2.639 3.115 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.110 -0.380 3.757 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.039 -1.888 5.151 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.249 -3.289 4.389 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.550 -1.663 4.204 1.00 0.00 H new ATOM 25 N LYS A 3 -6.589 -3.412 0.656 1.00 0.00 N ATOM 26 CA LYS A 3 -7.658 -3.577 -0.344 1.00 0.00 C ATOM 27 C LYS A 3 -8.779 -2.534 -0.221 1.00 0.00 C ATOM 28 O LYS A 3 -9.927 -2.788 -0.571 1.00 0.00 O ATOM 29 CB LYS A 3 -8.191 -5.008 -0.348 1.00 0.00 C ATOM 30 CG LYS A 3 -8.897 -5.353 -1.679 1.00 0.00 C ATOM 31 CD LYS A 3 -8.137 -4.826 -2.904 1.00 0.00 C ATOM 32 CE LYS A 3 -6.672 -5.282 -2.879 1.00 0.00 C ATOM 33 NZ LYS A 3 -6.547 -6.731 -2.584 1.00 0.00 N ATOM 0 H LYS A 3 -6.647 -4.088 1.418 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.204 -3.389 -1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.368 -5.703 -0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.890 -5.138 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.003 -6.435 -1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.903 -4.933 -1.672 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.617 -5.182 -3.815 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.183 -3.737 -2.924 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.209 -5.066 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.127 -4.710 -2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.745 -7.125 -3.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.387 -6.865 -1.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.421 -7.219 -2.865 1.00 0.00 H new ATOM 47 N SER A 4 -8.428 -1.349 0.263 1.00 0.00 N ATOM 48 CA SER A 4 -9.346 -0.216 0.400 1.00 0.00 C ATOM 49 C SER A 4 -9.206 0.814 -0.733 1.00 0.00 C ATOM 50 O SER A 4 -8.291 0.717 -1.556 1.00 0.00 O ATOM 51 CB SER A 4 -9.140 0.441 1.765 1.00 0.00 C ATOM 52 OG SER A 4 -8.049 1.329 1.708 1.00 0.00 O ATOM 0 H SER A 4 -7.481 -1.141 0.578 1.00 0.00 H new ATOM 0 HA SER A 4 -10.362 -0.604 0.326 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.042 0.977 2.060 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.960 -0.322 2.522 1.00 0.00 H new ATOM 0 HG SER A 4 -7.239 0.872 2.016 1.00 0.00 H new ATOM 58 N ILE A 5 -10.112 1.793 -0.743 1.00 0.00 N ATOM 59 CA ILE A 5 -10.259 2.938 -1.652 1.00 0.00 C ATOM 60 C ILE A 5 -10.607 4.259 -0.926 1.00 0.00 C ATOM 61 O ILE A 5 -11.757 4.427 -0.513 1.00 0.00 O ATOM 62 CB ILE A 5 -11.253 2.640 -2.803 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.059 1.254 -3.453 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.135 3.744 -3.870 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.322 0.594 -4.028 1.00 0.00 C ATOM 0 H ILE A 5 -10.845 1.807 -0.034 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.275 3.089 -2.095 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.251 2.627 -2.364 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.327 1.351 -4.255 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.630 0.583 -2.709 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.832 3.540 -4.683 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.372 4.709 -3.422 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.118 3.765 -4.261 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.063 -0.374 -4.458 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.054 0.454 -3.232 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.746 1.233 -4.802 1.00 0.00 H new ATOM 77 N PRO A 6 -9.668 5.216 -0.763 1.00 0.00 N ATOM 78 CA PRO A 6 -8.275 5.175 -1.204 1.00 0.00 C ATOM 79 C PRO A 6 -7.332 4.174 -0.490 1.00 0.00 C ATOM 80 O PRO A 6 -7.290 4.256 0.736 1.00 0.00 O ATOM 81 CB PRO A 6 -7.764 6.615 -1.064 1.00 0.00 C ATOM 82 CG PRO A 6 -8.693 7.317 -0.078 1.00 0.00 C ATOM 83 CD PRO A 6 -9.972 6.484 -0.106 1.00 0.00 C ATOM 0 HA PRO A 6 -8.261 4.792 -2.224 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.736 6.627 -0.702 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.769 7.123 -2.029 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.261 7.349 0.922 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.883 8.348 -0.376 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.337 6.311 0.906 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.760 7.013 -0.643 1.00 0.00 H new ATOM 91 N PRO A 7 -6.578 3.255 -1.133 1.00 0.00 N ATOM 92 CA PRO A 7 -5.708 2.350 -0.383 1.00 0.00 C ATOM 93 C PRO A 7 -4.585 3.123 0.328 1.00 0.00 C ATOM 94 O PRO A 7 -4.141 4.160 -0.159 1.00 0.00 O ATOM 95 CB PRO A 7 -5.092 1.385 -1.402 1.00 0.00 C ATOM 96 CG PRO A 7 -5.388 1.976 -2.778 1.00 0.00 C ATOM 97 CD PRO A 7 -6.504 2.995 -2.571 1.00 0.00 C ATOM 0 HA PRO A 7 -6.282 1.825 0.381 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.018 1.285 -1.244 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.523 0.389 -1.305 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.501 2.450 -3.197 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.695 1.199 -3.478 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.295 3.913 -3.120 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.453 2.610 -2.944 1.00 0.00 H new ATOM 105 N ILE A 8 -4.108 2.616 1.467 1.00 0.00 N ATOM 106 CA ILE A 8 -3.005 3.228 2.228 1.00 0.00 C ATOM 107 C ILE A 8 -1.701 2.429 2.089 1.00 0.00 C ATOM 108 O ILE A 8 -1.659 1.285 2.524 1.00 0.00 O ATOM 109 CB ILE A 8 -3.425 3.536 3.680 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.865 4.097 3.701 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.454 4.502 4.391 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.284 4.612 5.081 1.00 0.00 C ATOM 0 H ILE A 8 -4.475 1.765 1.893 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.778 4.199 1.787 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.389 2.598 4.235 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.944 4.908 2.977 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.558 3.318 3.384 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.800 4.682 5.409 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.458 4.061 4.419 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.417 5.446 3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.304 4.993 5.033 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.235 3.797 5.804 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.612 5.412 5.390 1.00 0.00 H new ATOM 124 N CYS A 9 -0.679 3.021 1.460 1.00 0.00 N ATOM 125 CA CYS A 9 0.656 2.506 1.115 1.00 0.00 C ATOM 126 C CYS A 9 1.868 2.881 1.997 1.00 0.00 C ATOM 127 O CYS A 9 2.038 4.058 2.303 1.00 0.00 O ATOM 128 CB CYS A 9 0.901 2.869 -0.360 1.00 0.00 C ATOM 129 SG CYS A 9 -0.400 2.550 -1.574 1.00 0.00 S ATOM 0 H CYS A 9 -0.777 3.985 1.143 1.00 0.00 H new ATOM 0 HA CYS A 9 0.609 1.435 1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.135 3.933 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.793 2.333 -0.686 1.00 0.00 H new ATOM 134 N THR A 10 2.734 1.956 2.411 1.00 0.00 N ATOM 135 CA THR A 10 3.932 2.242 3.203 1.00 0.00 C ATOM 136 C THR A 10 5.064 2.736 2.292 1.00 0.00 C ATOM 137 O THR A 10 5.006 2.586 1.073 1.00 0.00 O ATOM 138 CB THR A 10 4.316 1.055 4.099 1.00 0.00 C ATOM 139 OG1 THR A 10 4.058 -0.133 3.396 1.00 0.00 O ATOM 140 CG2 THR A 10 3.614 0.962 5.452 1.00 0.00 C ATOM 0 H THR A 10 2.620 0.964 2.201 1.00 0.00 H new ATOM 0 HA THR A 10 3.719 3.055 3.897 1.00 0.00 H new ATOM 0 HB THR A 10 5.369 1.213 4.332 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.704 -0.228 2.665 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.972 0.083 5.988 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.831 1.856 6.037 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.538 0.881 5.299 1.00 0.00 H new ATOM 148 N LYS A 11 6.109 3.325 2.881 1.00 0.00 N ATOM 149 CA LYS A 11 7.271 3.855 2.154 1.00 0.00 C ATOM 150 C LYS A 11 8.249 2.754 1.741 1.00 0.00 C ATOM 151 O LYS A 11 9.464 2.944 1.784 1.00 0.00 O ATOM 152 CB LYS A 11 7.989 4.911 3.019 1.00 0.00 C ATOM 153 CG LYS A 11 7.340 6.282 2.773 1.00 0.00 C ATOM 154 CD LYS A 11 6.306 6.726 3.810 1.00 0.00 C ATOM 155 CE LYS A 11 5.806 8.152 3.510 1.00 0.00 C ATOM 156 NZ LYS A 11 4.453 8.421 4.058 1.00 0.00 N ATOM 0 H LYS A 11 6.174 3.450 3.891 1.00 0.00 H new ATOM 0 HA LYS A 11 6.904 4.317 1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.919 4.645 4.074 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.049 4.946 2.769 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.128 7.033 2.729 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.861 6.266 1.794 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.464 6.033 3.810 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.746 6.693 4.806 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.510 8.873 3.926 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.792 8.306 2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.171 9.394 3.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.771 7.754 3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.467 8.303 5.091 1.00 0.00 H new ATOM 170 N SER A 12 7.686 1.620 1.340 1.00 0.00 N ATOM 171 CA SER A 12 8.336 0.389 0.880 1.00 0.00 C ATOM 172 C SER A 12 8.326 0.335 -0.664 1.00 0.00 C ATOM 173 O SER A 12 7.523 1.029 -1.288 1.00 0.00 O ATOM 174 CB SER A 12 7.641 -0.820 1.519 1.00 0.00 C ATOM 175 OG SER A 12 6.239 -0.643 1.493 1.00 0.00 O ATOM 0 H SER A 12 6.670 1.526 1.326 1.00 0.00 H new ATOM 0 HA SER A 12 9.380 0.370 1.191 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.911 -1.730 0.983 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.981 -0.943 2.547 1.00 0.00 H new ATOM 0 HG SER A 12 5.799 -1.475 1.767 1.00 0.00 H new ATOM 181 N ILE A 13 9.192 -0.476 -1.274 1.00 0.00 N ATOM 182 CA ILE A 13 9.367 -0.727 -2.710 1.00 0.00 C ATOM 183 C ILE A 13 9.464 -2.211 -3.158 1.00 0.00 C ATOM 184 O ILE A 13 10.485 -2.849 -2.913 1.00 0.00 O ATOM 185 CB ILE A 13 10.532 0.091 -3.319 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.435 1.613 -3.038 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.650 -0.129 -4.836 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.189 2.098 -1.792 1.00 0.00 C ATOM 0 H ILE A 13 9.852 -1.027 -0.725 1.00 0.00 H new ATOM 0 HA ILE A 13 8.417 -0.377 -3.114 1.00 0.00 H new ATOM 0 HB ILE A 13 11.426 -0.284 -2.820 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.816 2.151 -3.906 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.383 1.880 -2.934 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.479 0.462 -5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.831 -1.185 -5.038 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.724 0.180 -5.322 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.059 3.175 -1.684 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.795 1.595 -0.909 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.250 1.870 -1.897 1.00 0.00 H new ATOM 200 N PRO A 14 8.431 -2.779 -3.789 1.00 0.00 N ATOM 201 CA PRO A 14 7.178 -2.125 -4.150 1.00 0.00 C ATOM 202 C PRO A 14 6.298 -1.843 -2.912 1.00 0.00 C ATOM 203 O PRO A 14 6.197 -2.745 -2.082 1.00 0.00 O ATOM 204 CB PRO A 14 6.527 -2.967 -5.247 1.00 0.00 C ATOM 205 CG PRO A 14 7.153 -4.355 -5.074 1.00 0.00 C ATOM 206 CD PRO A 14 8.410 -4.164 -4.218 1.00 0.00 C ATOM 0 HA PRO A 14 7.345 -1.127 -4.555 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.444 -3.001 -5.133 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.731 -2.558 -6.237 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.455 -5.038 -4.590 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.405 -4.790 -6.041 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.395 -4.833 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.306 -4.403 -4.791 1.00 0.00 H new ATOM 214 N PRO A 15 5.651 -0.668 -2.733 1.00 0.00 N ATOM 215 CA PRO A 15 4.806 -0.436 -1.567 1.00 0.00 C ATOM 216 C PRO A 15 3.586 -1.366 -1.563 1.00 0.00 C ATOM 217 O PRO A 15 2.981 -1.640 -2.607 1.00 0.00 O ATOM 218 CB PRO A 15 4.335 1.016 -1.682 1.00 0.00 C ATOM 219 CG PRO A 15 4.577 1.403 -3.140 1.00 0.00 C ATOM 220 CD PRO A 15 5.701 0.497 -3.610 1.00 0.00 C ATOM 0 HA PRO A 15 5.358 -0.629 -0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.281 1.110 -1.420 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.891 1.665 -1.005 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.678 1.260 -3.740 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.855 2.453 -3.228 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.565 0.210 -4.653 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.666 1.000 -3.541 1.00 0.00 H new ATOM 228 N ILE A 16 3.234 -1.845 -0.379 1.00 0.00 N ATOM 229 CA ILE A 16 2.121 -2.748 -0.097 1.00 0.00 C ATOM 230 C ILE A 16 0.960 -2.009 0.591 1.00 0.00 C ATOM 231 O ILE A 16 1.070 -1.602 1.738 1.00 0.00 O ATOM 232 CB ILE A 16 2.594 -3.910 0.821 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.980 -4.484 0.448 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.513 -4.986 0.995 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.216 -4.884 -1.010 1.00 0.00 C ATOM 0 H ILE A 16 3.749 -1.599 0.466 1.00 0.00 H new ATOM 0 HA ILE A 16 1.769 -3.144 -1.050 1.00 0.00 H new ATOM 0 HB ILE A 16 2.747 -3.465 1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.733 -3.744 0.719 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.158 -5.362 1.069 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.888 -5.777 1.644 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.625 -4.540 1.443 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.257 -5.405 0.022 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.230 -5.269 -1.122 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.501 -5.656 -1.296 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.086 -4.013 -1.652 1.00 0.00 H new