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 72:sc= 0.885 USER MOD Set 1.2: A 12 SER OG : rot 173:sc= 0.788 USER MOD Set 2.1: A 2 THR OG1 : rot 79:sc= 0.818 USER MOD Set 2.2: A 4 SER OG : rot 180:sc= 0.768 USER MOD Single : A 1 CYS N :NH3+ 146:sc= 0.946 (180deg=0.224) USER MOD Single : A 3 LYS NZ :NH3+ -167:sc=-0.00199 (180deg=-0.114) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.236 -1.951 -0.100 1.00 0.00 N ATOM 2 CA CYS A 1 -1.468 -1.268 0.274 1.00 0.00 C ATOM 3 C CYS A 1 -2.552 -2.322 0.555 1.00 0.00 C ATOM 4 O CYS A 1 -2.443 -3.471 0.138 1.00 0.00 O ATOM 5 CB CYS A 1 -1.886 -0.309 -0.858 1.00 0.00 C ATOM 6 SG CYS A 1 -0.549 0.391 -1.856 1.00 0.00 S ATOM 0 H3 CYS A 1 0.278 -1.381 -0.802 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.322 -0.674 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.566 -0.842 -1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.450 0.513 -0.418 1.00 0.00 H new ATOM 11 N THR A 2 -3.619 -1.929 1.241 1.00 0.00 N ATOM 12 CA THR A 2 -4.786 -2.757 1.522 1.00 0.00 C ATOM 13 C THR A 2 -5.860 -2.615 0.434 1.00 0.00 C ATOM 14 O THR A 2 -5.818 -1.701 -0.397 1.00 0.00 O ATOM 15 CB THR A 2 -5.432 -2.508 2.894 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.577 -1.130 3.117 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.655 -3.124 4.051 1.00 0.00 C ATOM 0 H THR A 2 -3.698 -0.990 1.631 1.00 0.00 H new ATOM 0 HA THR A 2 -4.391 -3.773 1.533 1.00 0.00 H new ATOM 0 HB THR A 2 -6.406 -2.997 2.864 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.362 -0.801 2.631 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.168 -2.909 4.989 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.590 -4.203 3.912 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.651 -2.701 4.081 1.00 0.00 H new ATOM 25 N LYS A 3 -6.840 -3.524 0.432 1.00 0.00 N ATOM 26 CA LYS A 3 -7.939 -3.558 -0.541 1.00 0.00 C ATOM 27 C LYS A 3 -9.005 -2.476 -0.300 1.00 0.00 C ATOM 28 O LYS A 3 -10.186 -2.680 -0.560 1.00 0.00 O ATOM 29 CB LYS A 3 -8.573 -4.950 -0.612 1.00 0.00 C ATOM 30 CG LYS A 3 -7.546 -6.055 -0.286 1.00 0.00 C ATOM 31 CD LYS A 3 -7.875 -7.396 -0.957 1.00 0.00 C ATOM 32 CE LYS A 3 -9.108 -8.042 -0.309 1.00 0.00 C ATOM 33 NZ LYS A 3 -8.809 -8.553 1.049 1.00 0.00 N ATOM 0 H LYS A 3 -6.893 -4.274 1.122 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.490 -3.330 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.406 -5.008 0.088 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.982 -5.114 -1.609 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.556 -5.729 -0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.503 -6.196 0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.057 -7.241 -2.020 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.021 -8.068 -0.874 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.915 -7.311 -0.253 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.462 -8.860 -0.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.584 -9.169 1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.922 -9.095 1.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.711 -7.754 1.707 1.00 0.00 H new ATOM 47 N SER A 4 -8.572 -1.322 0.183 1.00 0.00 N ATOM 48 CA SER A 4 -9.431 -0.159 0.419 1.00 0.00 C ATOM 49 C SER A 4 -9.338 0.892 -0.697 1.00 0.00 C ATOM 50 O SER A 4 -8.507 0.770 -1.603 1.00 0.00 O ATOM 51 CB SER A 4 -9.098 0.452 1.779 1.00 0.00 C ATOM 52 OG SER A 4 -7.708 0.389 2.004 1.00 0.00 O ATOM 0 H SER A 4 -7.596 -1.159 0.429 1.00 0.00 H new ATOM 0 HA SER A 4 -10.464 -0.506 0.416 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.435 1.488 1.815 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.628 -0.083 2.567 1.00 0.00 H new ATOM 0 HG SER A 4 -7.500 0.783 2.877 1.00 0.00 H new ATOM 58 N ILE A 5 -10.194 1.909 -0.607 1.00 0.00 N ATOM 59 CA ILE A 5 -10.365 3.082 -1.472 1.00 0.00 C ATOM 60 C ILE A 5 -10.616 4.389 -0.689 1.00 0.00 C ATOM 61 O ILE A 5 -11.735 4.584 -0.209 1.00 0.00 O ATOM 62 CB ILE A 5 -11.451 2.846 -2.553 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.506 1.397 -3.078 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.246 3.837 -3.712 1.00 0.00 C ATOM 65 CD1 ILE A 5 -10.570 1.059 -4.248 1.00 0.00 C ATOM 0 H ILE A 5 -10.863 1.936 0.162 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.411 3.216 -1.982 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.415 3.019 -2.074 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.276 0.725 -2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.529 1.184 -3.387 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.010 3.671 -4.472 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.324 4.857 -3.336 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.259 3.686 -4.150 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.700 0.013 -4.527 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.809 1.695 -5.101 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.536 1.229 -3.948 1.00 0.00 H new ATOM 77 N PRO A 6 -9.627 5.291 -0.533 1.00 0.00 N ATOM 78 CA PRO A 6 -8.262 5.207 -1.052 1.00 0.00 C ATOM 79 C PRO A 6 -7.311 4.180 -0.390 1.00 0.00 C ATOM 80 O PRO A 6 -7.229 4.233 0.834 1.00 0.00 O ATOM 81 CB PRO A 6 -7.728 6.638 -0.925 1.00 0.00 C ATOM 82 CG PRO A 6 -8.516 7.284 0.212 1.00 0.00 C ATOM 83 CD PRO A 6 -9.838 6.531 0.210 1.00 0.00 C ATOM 0 HA PRO A 6 -8.297 4.821 -2.071 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.660 6.638 -0.708 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.864 7.189 -1.856 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.999 7.182 1.166 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.663 8.351 0.042 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.162 6.319 1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.621 7.130 -0.255 1.00 0.00 H new ATOM 91 N PRO A 7 -6.581 3.271 -1.078 1.00 0.00 N ATOM 92 CA PRO A 7 -5.685 2.353 -0.374 1.00 0.00 C ATOM 93 C PRO A 7 -4.539 3.114 0.312 1.00 0.00 C ATOM 94 O PRO A 7 -4.025 4.084 -0.237 1.00 0.00 O ATOM 95 CB PRO A 7 -5.085 1.425 -1.437 1.00 0.00 C ATOM 96 CG PRO A 7 -5.396 2.074 -2.784 1.00 0.00 C ATOM 97 CD PRO A 7 -6.559 3.025 -2.519 1.00 0.00 C ATOM 0 HA PRO A 7 -6.237 1.809 0.392 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.010 1.314 -1.296 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.520 0.427 -1.375 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.530 2.611 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.664 1.324 -3.528 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.429 3.957 -3.069 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.500 2.587 -2.851 1.00 0.00 H new ATOM 105 N ILE A 8 -4.117 2.664 1.496 1.00 0.00 N ATOM 106 CA ILE A 8 -3.010 3.279 2.249 1.00 0.00 C ATOM 107 C ILE A 8 -1.733 2.427 2.192 1.00 0.00 C ATOM 108 O ILE A 8 -1.725 1.334 2.745 1.00 0.00 O ATOM 109 CB ILE A 8 -3.449 3.677 3.675 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.931 4.104 3.667 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.554 4.779 4.273 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.512 4.267 5.076 1.00 0.00 C ATOM 0 H ILE A 8 -4.532 1.859 1.965 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.742 4.214 1.758 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.335 2.804 4.317 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.030 5.046 3.128 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.515 3.362 3.122 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.902 5.025 5.276 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.524 4.425 4.323 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.602 5.668 3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.557 4.568 5.006 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.443 3.319 5.610 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.950 5.029 5.615 1.00 0.00 H new ATOM 124 N CYS A 9 -0.687 2.929 1.525 1.00 0.00 N ATOM 125 CA CYS A 9 0.641 2.356 1.266 1.00 0.00 C ATOM 126 C CYS A 9 1.854 2.839 2.094 1.00 0.00 C ATOM 127 O CYS A 9 1.984 4.041 2.307 1.00 0.00 O ATOM 128 CB CYS A 9 0.921 2.556 -0.234 1.00 0.00 C ATOM 129 SG CYS A 9 -0.431 2.362 -1.416 1.00 0.00 S ATOM 0 H CYS A 9 -0.759 3.855 1.104 1.00 0.00 H new ATOM 0 HA CYS A 9 0.563 1.319 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.326 3.560 -0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.707 1.856 -0.517 1.00 0.00 H new ATOM 134 N THR A 10 2.773 1.983 2.539 1.00 0.00 N ATOM 135 CA THR A 10 4.007 2.377 3.227 1.00 0.00 C ATOM 136 C THR A 10 5.063 2.824 2.203 1.00 0.00 C ATOM 137 O THR A 10 4.956 2.521 1.017 1.00 0.00 O ATOM 138 CB THR A 10 4.490 1.289 4.196 1.00 0.00 C ATOM 139 OG1 THR A 10 4.448 0.052 3.529 1.00 0.00 O ATOM 140 CG2 THR A 10 3.730 1.133 5.510 1.00 0.00 C ATOM 0 H THR A 10 2.680 0.973 2.430 1.00 0.00 H new ATOM 0 HA THR A 10 3.805 3.241 3.861 1.00 0.00 H new ATOM 0 HB THR A 10 5.489 1.613 4.486 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.166 0.015 2.863 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.177 0.330 6.096 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.781 2.065 6.073 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.688 0.892 5.301 1.00 0.00 H new ATOM 148 N LYS A 11 6.085 3.557 2.656 1.00 0.00 N ATOM 149 CA LYS A 11 7.160 4.088 1.802 1.00 0.00 C ATOM 150 C LYS A 11 8.216 3.032 1.473 1.00 0.00 C ATOM 151 O LYS A 11 9.410 3.332 1.444 1.00 0.00 O ATOM 152 CB LYS A 11 7.824 5.278 2.525 1.00 0.00 C ATOM 153 CG LYS A 11 6.737 6.145 3.177 1.00 0.00 C ATOM 154 CD LYS A 11 7.003 7.650 3.155 1.00 0.00 C ATOM 155 CE LYS A 11 6.414 8.330 4.405 1.00 0.00 C ATOM 156 NZ LYS A 11 6.182 9.780 4.202 1.00 0.00 N ATOM 0 H LYS A 11 6.193 3.803 3.640 1.00 0.00 H new ATOM 0 HA LYS A 11 6.717 4.405 0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.520 4.916 3.282 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.403 5.871 1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.790 5.952 2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.616 5.829 4.213 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.076 7.833 3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.566 8.088 2.258 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.473 7.847 4.669 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.092 8.187 5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.785 10.193 5.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.083 10.248 3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.514 9.918 3.417 1.00 0.00 H new ATOM 170 N SER A 12 7.742 1.821 1.217 1.00 0.00 N ATOM 171 CA SER A 12 8.480 0.608 0.853 1.00 0.00 C ATOM 172 C SER A 12 8.404 0.386 -0.674 1.00 0.00 C ATOM 173 O SER A 12 7.472 0.884 -1.308 1.00 0.00 O ATOM 174 CB SER A 12 7.926 -0.581 1.646 1.00 0.00 C ATOM 175 OG SER A 12 6.515 -0.534 1.665 1.00 0.00 O ATOM 0 H SER A 12 6.739 1.640 1.262 1.00 0.00 H new ATOM 0 HA SER A 12 9.534 0.714 1.110 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.261 -1.516 1.197 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.312 -0.561 2.665 1.00 0.00 H new ATOM 0 HG SER A 12 6.166 -1.353 2.074 1.00 0.00 H new ATOM 181 N ILE A 13 9.356 -0.344 -1.258 1.00 0.00 N ATOM 182 CA ILE A 13 9.499 -0.712 -2.673 1.00 0.00 C ATOM 183 C ILE A 13 9.738 -2.211 -2.993 1.00 0.00 C ATOM 184 O ILE A 13 10.802 -2.736 -2.680 1.00 0.00 O ATOM 185 CB ILE A 13 10.537 0.167 -3.414 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.159 1.668 -3.462 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.764 -0.330 -4.852 1.00 0.00 C ATOM 188 CD1 ILE A 13 10.445 2.361 -4.803 1.00 0.00 C ATOM 0 H ILE A 13 10.119 -0.730 -0.702 1.00 0.00 H new ATOM 0 HA ILE A 13 8.499 -0.508 -3.056 1.00 0.00 H new ATOM 0 HB ILE A 13 11.453 0.073 -2.831 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.097 1.768 -3.236 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.703 2.191 -2.675 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.498 0.307 -5.346 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.132 -1.356 -4.829 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.824 -0.294 -5.402 1.00 0.00 H new ATOM 0 HD11 ILE A 13 10.148 3.408 -4.742 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.510 2.298 -5.025 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.880 1.869 -5.595 1.00 0.00 H new ATOM 200 N PRO A 14 8.783 -2.915 -3.614 1.00 0.00 N ATOM 201 CA PRO A 14 7.482 -2.411 -4.038 1.00 0.00 C ATOM 202 C PRO A 14 6.575 -2.076 -2.834 1.00 0.00 C ATOM 203 O PRO A 14 6.513 -2.908 -1.931 1.00 0.00 O ATOM 204 CB PRO A 14 6.924 -3.440 -5.021 1.00 0.00 C ATOM 205 CG PRO A 14 7.603 -4.752 -4.612 1.00 0.00 C ATOM 206 CD PRO A 14 8.921 -4.317 -3.968 1.00 0.00 C ATOM 0 HA PRO A 14 7.554 -1.451 -4.550 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.839 -3.513 -4.949 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.158 -3.174 -6.052 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.987 -5.316 -3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.776 -5.395 -5.475 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.134 -4.918 -3.084 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.752 -4.460 -4.658 1.00 0.00 H new ATOM 214 N PRO A 15 5.862 -0.928 -2.760 1.00 0.00 N ATOM 215 CA PRO A 15 4.993 -0.649 -1.624 1.00 0.00 C ATOM 216 C PRO A 15 3.827 -1.643 -1.553 1.00 0.00 C ATOM 217 O PRO A 15 3.485 -2.301 -2.541 1.00 0.00 O ATOM 218 CB PRO A 15 4.417 0.753 -1.856 1.00 0.00 C ATOM 219 CG PRO A 15 4.714 1.093 -3.314 1.00 0.00 C ATOM 220 CD PRO A 15 5.846 0.165 -3.725 1.00 0.00 C ATOM 0 HA PRO A 15 5.559 -0.728 -0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.345 0.771 -1.662 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.875 1.479 -1.185 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.835 0.940 -3.940 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.004 2.138 -3.422 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.689 -0.213 -4.735 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.799 0.694 -3.727 1.00 0.00 H new ATOM 228 N ILE A 16 3.225 -1.739 -0.378 1.00 0.00 N ATOM 229 CA ILE A 16 2.092 -2.596 -0.046 1.00 0.00 C ATOM 230 C ILE A 16 0.920 -1.781 0.518 1.00 0.00 C ATOM 231 O ILE A 16 1.078 -1.027 1.469 1.00 0.00 O ATOM 232 CB ILE A 16 2.524 -3.685 0.972 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.388 -4.808 0.361 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.325 -4.213 1.779 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.681 -5.186 1.093 1.00 0.00 C ATOM 0 H ILE A 16 3.533 -1.186 0.422 1.00 0.00 H new ATOM 0 HA ILE A 16 1.756 -3.077 -0.964 1.00 0.00 H new ATOM 0 HB ILE A 16 3.191 -3.190 1.678 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.771 -5.703 0.285 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.651 -4.515 -0.655 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.666 -4.974 2.481 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.866 -3.391 2.329 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.593 -4.649 1.099 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.185 -5.987 0.552 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.336 -4.317 1.147 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.443 -5.524 2.102 1.00 0.00 H new