USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=7 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= 1.04 USER MOD Set 1.2: A 12 SER OG : rot -104:sc= 1.28 USER MOD Set 2.1: A 2 THR OG1 : rot 95:sc= 1.12 USER MOD Set 2.2: A 4 SER OG : rot 180:sc= 0.955 USER MOD Single : A 1 CYS N :NH3+ 146:sc= 0.933 (180deg=0.227) USER MOD Single : A 3 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.347) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc=-0.00511 (180deg=-0.163) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.120 -1.770 -0.280 1.00 0.00 N ATOM 2 CA CYS A 1 -1.317 -1.063 0.170 1.00 0.00 C ATOM 3 C CYS A 1 -2.418 -2.096 0.474 1.00 0.00 C ATOM 4 O CYS A 1 -2.377 -3.228 0.006 1.00 0.00 O ATOM 5 CB CYS A 1 -1.755 -0.056 -0.908 1.00 0.00 C ATOM 6 SG CYS A 1 -0.442 0.644 -1.938 1.00 0.00 S ATOM 0 H3 CYS A 1 0.377 -1.195 -0.990 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.114 -0.501 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.476 -0.547 -1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.278 0.765 -0.416 1.00 0.00 H new ATOM 11 N THR A 2 -3.436 -1.692 1.228 1.00 0.00 N ATOM 12 CA THR A 2 -4.621 -2.488 1.529 1.00 0.00 C ATOM 13 C THR A 2 -5.639 -2.450 0.380 1.00 0.00 C ATOM 14 O THR A 2 -5.579 -1.585 -0.501 1.00 0.00 O ATOM 15 CB THR A 2 -5.345 -2.087 2.827 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.679 -0.722 2.793 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.540 -2.366 4.089 1.00 0.00 C ATOM 0 H THR A 2 -3.459 -0.769 1.661 1.00 0.00 H new ATOM 0 HA THR A 2 -4.231 -3.497 1.664 1.00 0.00 H new ATOM 0 HB THR A 2 -6.240 -2.707 2.872 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.597 -0.618 2.465 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.114 -2.058 4.963 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.324 -3.432 4.155 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.604 -1.808 4.054 1.00 0.00 H new ATOM 25 N LYS A 3 -6.589 -3.390 0.380 1.00 0.00 N ATOM 26 CA LYS A 3 -7.647 -3.504 -0.638 1.00 0.00 C ATOM 27 C LYS A 3 -8.805 -2.516 -0.429 1.00 0.00 C ATOM 28 O LYS A 3 -9.941 -2.772 -0.815 1.00 0.00 O ATOM 29 CB LYS A 3 -8.124 -4.947 -0.782 1.00 0.00 C ATOM 30 CG LYS A 3 -7.234 -5.727 -1.775 1.00 0.00 C ATOM 31 CD LYS A 3 -6.147 -6.549 -1.067 1.00 0.00 C ATOM 32 CE LYS A 3 -5.687 -7.728 -1.930 1.00 0.00 C ATOM 33 NZ LYS A 3 -5.574 -7.362 -3.364 1.00 0.00 N ATOM 0 H LYS A 3 -6.648 -4.109 1.101 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.197 -3.213 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.107 -5.438 0.191 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.158 -4.959 -1.127 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.858 -6.392 -2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.764 -5.026 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.295 -5.909 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.530 -6.920 -0.116 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.722 -8.084 -1.571 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.392 -8.552 -1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.999 -8.073 -3.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.523 -7.326 -3.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.121 -6.430 -3.450 1.00 0.00 H new ATOM 47 N SER A 4 -8.502 -1.377 0.184 1.00 0.00 N ATOM 48 CA SER A 4 -9.464 -0.298 0.430 1.00 0.00 C ATOM 49 C SER A 4 -9.354 0.853 -0.584 1.00 0.00 C ATOM 50 O SER A 4 -8.374 0.936 -1.331 1.00 0.00 O ATOM 51 CB SER A 4 -9.293 0.220 1.858 1.00 0.00 C ATOM 52 OG SER A 4 -7.941 0.541 2.091 1.00 0.00 O ATOM 0 H SER A 4 -7.566 -1.170 0.532 1.00 0.00 H new ATOM 0 HA SER A 4 -10.463 -0.716 0.303 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.917 1.100 2.012 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.625 -0.535 2.571 1.00 0.00 H new ATOM 0 HG SER A 4 -7.837 0.874 3.007 1.00 0.00 H new ATOM 58 N ILE A 5 -10.349 1.740 -0.565 1.00 0.00 N ATOM 59 CA ILE A 5 -10.534 2.971 -1.345 1.00 0.00 C ATOM 60 C ILE A 5 -10.766 4.224 -0.468 1.00 0.00 C ATOM 61 O ILE A 5 -11.852 4.361 0.098 1.00 0.00 O ATOM 62 CB ILE A 5 -11.645 2.815 -2.415 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.632 1.450 -3.136 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.538 3.960 -3.436 1.00 0.00 C ATOM 65 CD1 ILE A 5 -10.502 1.226 -4.152 1.00 0.00 C ATOM 0 H ILE A 5 -11.136 1.600 0.069 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.590 3.135 -1.865 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.597 2.862 -1.887 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.574 0.665 -2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.584 1.327 -3.651 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.319 3.851 -4.188 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.658 4.915 -2.925 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.561 3.927 -3.919 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.599 0.233 -4.591 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.565 1.979 -4.938 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.539 1.307 -3.649 1.00 0.00 H new ATOM 77 N PRO A 6 -9.791 5.148 -0.327 1.00 0.00 N ATOM 78 CA PRO A 6 -8.462 5.133 -0.934 1.00 0.00 C ATOM 79 C PRO A 6 -7.426 4.139 -0.353 1.00 0.00 C ATOM 80 O PRO A 6 -7.296 4.153 0.870 1.00 0.00 O ATOM 81 CB PRO A 6 -7.957 6.578 -0.829 1.00 0.00 C ATOM 82 CG PRO A 6 -8.814 7.289 0.217 1.00 0.00 C ATOM 83 CD PRO A 6 -9.975 6.339 0.497 1.00 0.00 C ATOM 0 HA PRO A 6 -8.567 4.764 -1.954 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.906 6.597 -0.541 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.032 7.081 -1.793 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.243 7.490 1.123 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.172 8.249 -0.154 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.002 6.071 1.553 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.925 6.820 0.265 1.00 0.00 H new ATOM 91 N PRO A 7 -6.671 3.306 -1.105 1.00 0.00 N ATOM 92 CA PRO A 7 -5.718 2.394 -0.474 1.00 0.00 C ATOM 93 C PRO A 7 -4.594 3.167 0.233 1.00 0.00 C ATOM 94 O PRO A 7 -4.129 4.184 -0.274 1.00 0.00 O ATOM 95 CB PRO A 7 -5.093 1.563 -1.601 1.00 0.00 C ATOM 96 CG PRO A 7 -5.430 2.334 -2.873 1.00 0.00 C ATOM 97 CD PRO A 7 -6.699 3.115 -2.553 1.00 0.00 C ATOM 0 HA PRO A 7 -6.230 1.780 0.267 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.015 1.463 -1.471 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.506 0.554 -1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.617 3.004 -3.153 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.587 1.657 -3.712 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.717 4.071 -3.077 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.589 2.566 -2.861 1.00 0.00 H new ATOM 105 N ILE A 8 -4.150 2.687 1.396 1.00 0.00 N ATOM 106 CA ILE A 8 -3.062 3.309 2.168 1.00 0.00 C ATOM 107 C ILE A 8 -1.762 2.492 2.091 1.00 0.00 C ATOM 108 O ILE A 8 -1.754 1.357 2.551 1.00 0.00 O ATOM 109 CB ILE A 8 -3.516 3.653 3.604 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.958 4.207 3.581 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.559 4.627 4.317 1.00 0.00 C ATOM 112 CD1 ILE A 8 -6.017 3.110 3.732 1.00 0.00 C ATOM 0 H ILE A 8 -4.535 1.851 1.835 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.817 4.265 1.704 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.494 2.730 4.183 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.076 4.933 4.385 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.123 4.739 2.644 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.930 4.831 5.321 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.567 4.181 4.380 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.503 5.559 3.754 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.011 3.558 3.709 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.921 2.397 2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.874 2.594 4.681 1.00 0.00 H new ATOM 124 N CYS A 9 -0.715 3.056 1.479 1.00 0.00 N ATOM 125 CA CYS A 9 0.618 2.510 1.171 1.00 0.00 C ATOM 126 C CYS A 9 1.822 2.885 2.065 1.00 0.00 C ATOM 127 O CYS A 9 1.894 4.027 2.512 1.00 0.00 O ATOM 128 CB CYS A 9 0.912 2.866 -0.297 1.00 0.00 C ATOM 129 SG CYS A 9 -0.378 2.634 -1.538 1.00 0.00 S ATOM 0 H CYS A 9 -0.787 4.018 1.148 1.00 0.00 H new ATOM 0 HA CYS A 9 0.536 1.444 1.381 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.210 3.914 -0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.776 2.280 -0.609 1.00 0.00 H new ATOM 134 N THR A 10 2.795 2.010 2.318 1.00 0.00 N ATOM 135 CA THR A 10 4.014 2.322 3.074 1.00 0.00 C ATOM 136 C THR A 10 5.129 2.771 2.118 1.00 0.00 C ATOM 137 O THR A 10 5.096 2.473 0.926 1.00 0.00 O ATOM 138 CB THR A 10 4.423 1.163 3.995 1.00 0.00 C ATOM 139 OG1 THR A 10 4.721 0.047 3.196 1.00 0.00 O ATOM 140 CG2 THR A 10 3.416 0.726 5.055 1.00 0.00 C ATOM 0 H THR A 10 2.760 1.042 1.997 1.00 0.00 H new ATOM 0 HA THR A 10 3.813 3.160 3.742 1.00 0.00 H new ATOM 0 HB THR A 10 5.272 1.551 4.558 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.986 -0.703 3.768 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.832 -0.099 5.634 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.201 1.563 5.719 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.495 0.401 4.570 1.00 0.00 H new ATOM 148 N LYS A 11 6.130 3.490 2.637 1.00 0.00 N ATOM 149 CA LYS A 11 7.262 4.010 1.854 1.00 0.00 C ATOM 150 C LYS A 11 8.311 2.935 1.559 1.00 0.00 C ATOM 151 O LYS A 11 9.507 3.225 1.529 1.00 0.00 O ATOM 152 CB LYS A 11 7.925 5.179 2.615 1.00 0.00 C ATOM 153 CG LYS A 11 8.280 6.314 1.643 1.00 0.00 C ATOM 154 CD LYS A 11 8.601 7.658 2.299 1.00 0.00 C ATOM 155 CE LYS A 11 9.246 8.642 1.309 1.00 0.00 C ATOM 156 NZ LYS A 11 8.668 8.570 -0.056 1.00 0.00 N ATOM 0 H LYS A 11 6.180 3.732 3.627 1.00 0.00 H new ATOM 0 HA LYS A 11 6.866 4.353 0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.250 5.549 3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.825 4.829 3.121 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.139 6.005 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.447 6.454 0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.686 8.094 2.699 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.273 7.499 3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.132 9.657 1.691 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.316 8.441 1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.982 9.393 -0.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.987 7.697 -0.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.630 8.570 0.006 1.00 0.00 H new ATOM 170 N SER A 12 7.829 1.720 1.343 1.00 0.00 N ATOM 171 CA SER A 12 8.557 0.494 0.997 1.00 0.00 C ATOM 172 C SER A 12 8.452 0.234 -0.521 1.00 0.00 C ATOM 173 O SER A 12 7.502 0.705 -1.148 1.00 0.00 O ATOM 174 CB SER A 12 8.018 -0.669 1.838 1.00 0.00 C ATOM 175 OG SER A 12 6.648 -0.874 1.560 1.00 0.00 O ATOM 0 H SER A 12 6.826 1.544 1.410 1.00 0.00 H new ATOM 0 HA SER A 12 9.617 0.600 1.227 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.581 -1.577 1.621 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.154 -0.455 2.898 1.00 0.00 H new ATOM 0 HG SER A 12 6.108 -0.525 2.300 1.00 0.00 H new ATOM 181 N ILE A 13 9.390 -0.513 -1.104 1.00 0.00 N ATOM 182 CA ILE A 13 9.500 -0.926 -2.510 1.00 0.00 C ATOM 183 C ILE A 13 9.574 -2.450 -2.794 1.00 0.00 C ATOM 184 O ILE A 13 10.558 -3.089 -2.432 1.00 0.00 O ATOM 185 CB ILE A 13 10.642 -0.191 -3.259 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.534 1.352 -3.193 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.725 -0.636 -4.726 1.00 0.00 C ATOM 188 CD1 ILE A 13 9.919 2.032 -4.424 1.00 0.00 C ATOM 0 H ILE A 13 10.167 -0.881 -0.555 1.00 0.00 H new ATOM 0 HA ILE A 13 8.533 -0.616 -2.907 1.00 0.00 H new ATOM 0 HB ILE A 13 11.556 -0.474 -2.737 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.940 1.619 -2.319 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.532 1.761 -3.036 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.535 -0.102 -5.223 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.916 -1.708 -4.771 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.783 -0.414 -5.227 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.893 3.111 -4.269 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.522 1.807 -5.303 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.905 1.662 -4.575 1.00 0.00 H new ATOM 200 N PRO A 14 8.562 -3.056 -3.432 1.00 0.00 N ATOM 201 CA PRO A 14 7.352 -2.414 -3.931 1.00 0.00 C ATOM 202 C PRO A 14 6.400 -2.008 -2.784 1.00 0.00 C ATOM 203 O PRO A 14 6.199 -2.840 -1.903 1.00 0.00 O ATOM 204 CB PRO A 14 6.768 -3.376 -4.966 1.00 0.00 C ATOM 205 CG PRO A 14 7.276 -4.754 -4.526 1.00 0.00 C ATOM 206 CD PRO A 14 8.556 -4.479 -3.735 1.00 0.00 C ATOM 0 HA PRO A 14 7.551 -1.458 -4.414 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.679 -3.337 -4.976 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.105 -3.130 -5.973 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.537 -5.268 -3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.475 -5.393 -5.386 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.580 -5.070 -2.819 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.436 -4.755 -4.315 1.00 0.00 H new ATOM 214 N PRO A 15 5.786 -0.801 -2.742 1.00 0.00 N ATOM 215 CA PRO A 15 4.876 -0.449 -1.657 1.00 0.00 C ATOM 216 C PRO A 15 3.626 -1.338 -1.662 1.00 0.00 C ATOM 217 O PRO A 15 3.019 -1.588 -2.712 1.00 0.00 O ATOM 218 CB PRO A 15 4.439 0.997 -1.921 1.00 0.00 C ATOM 219 CG PRO A 15 4.857 1.311 -3.355 1.00 0.00 C ATOM 220 CD PRO A 15 5.935 0.294 -3.694 1.00 0.00 C ATOM 0 HA PRO A 15 5.374 -0.577 -0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.362 1.107 -1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.913 1.682 -1.218 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.011 1.229 -4.038 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.237 2.329 -3.439 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.823 -0.064 -4.717 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.927 0.740 -3.620 1.00 0.00 H new ATOM 228 N ILE A 16 3.252 -1.812 -0.484 1.00 0.00 N ATOM 229 CA ILE A 16 2.118 -2.690 -0.215 1.00 0.00 C ATOM 230 C ILE A 16 0.965 -1.929 0.461 1.00 0.00 C ATOM 231 O ILE A 16 1.073 -1.518 1.608 1.00 0.00 O ATOM 232 CB ILE A 16 2.562 -3.874 0.689 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.535 -4.857 0.005 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.361 -4.556 1.361 1.00 0.00 C ATOM 235 CD1 ILE A 16 3.157 -5.366 -1.391 1.00 0.00 C ATOM 0 H ILE A 16 3.764 -1.580 0.367 1.00 0.00 H new ATOM 0 HA ILE A 16 1.760 -3.072 -1.171 1.00 0.00 H new ATOM 0 HB ILE A 16 3.158 -3.438 1.491 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.509 -4.373 -0.065 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.655 -5.722 0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.712 -5.378 1.985 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.831 -3.832 1.980 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.687 -4.942 0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.928 -6.047 -1.751 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.203 -5.891 -1.341 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.071 -4.522 -2.075 1.00 0.00 H new TER 247 ILE A 16