USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=5 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= 0.0575 USER MOD Set 1.2: A 12 SER OG : rot 180:sc= -0.354 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc=0.000663 USER MOD Set 2.2: A 4 SER OG : rot 180:sc= -0.836 USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.95 (180deg=0.241) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.261 -2.019 -0.121 1.00 0.00 N ATOM 2 CA CYS A 1 -1.500 -1.337 0.241 1.00 0.00 C ATOM 3 C CYS A 1 -2.594 -2.395 0.479 1.00 0.00 C ATOM 4 O CYS A 1 -2.477 -3.536 0.044 1.00 0.00 O ATOM 5 CB CYS A 1 -1.884 -0.348 -0.875 1.00 0.00 C ATOM 6 SG CYS A 1 -0.518 0.373 -1.818 1.00 0.00 S ATOM 0 H3 CYS A 1 0.277 -1.430 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.376 -0.763 1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.547 -0.860 -1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.457 0.465 -0.429 1.00 0.00 H new ATOM 11 N THR A 2 -3.674 -2.010 1.151 1.00 0.00 N ATOM 12 CA THR A 2 -4.845 -2.839 1.397 1.00 0.00 C ATOM 13 C THR A 2 -5.910 -2.663 0.302 1.00 0.00 C ATOM 14 O THR A 2 -5.853 -1.730 -0.505 1.00 0.00 O ATOM 15 CB THR A 2 -5.513 -2.614 2.765 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.562 -1.242 3.060 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.829 -3.348 3.912 1.00 0.00 C ATOM 0 H THR A 2 -3.759 -1.077 1.554 1.00 0.00 H new ATOM 0 HA THR A 2 -4.451 -3.855 1.387 1.00 0.00 H new ATOM 0 HB THR A 2 -6.518 -3.028 2.678 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.990 -1.110 3.931 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.357 -3.141 4.843 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.844 -4.420 3.718 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.797 -3.009 3.997 1.00 0.00 H new ATOM 25 N LYS A 3 -6.892 -3.566 0.269 1.00 0.00 N ATOM 26 CA LYS A 3 -7.994 -3.563 -0.706 1.00 0.00 C ATOM 27 C LYS A 3 -9.054 -2.486 -0.431 1.00 0.00 C ATOM 28 O LYS A 3 -10.235 -2.669 -0.708 1.00 0.00 O ATOM 29 CB LYS A 3 -8.608 -4.961 -0.834 1.00 0.00 C ATOM 30 CG LYS A 3 -9.196 -5.196 -2.242 1.00 0.00 C ATOM 31 CD LYS A 3 -10.156 -6.395 -2.277 1.00 0.00 C ATOM 32 CE LYS A 3 -11.356 -6.159 -1.351 1.00 0.00 C ATOM 33 NZ LYS A 3 -12.482 -7.074 -1.652 1.00 0.00 N ATOM 0 H LYS A 3 -6.948 -4.339 0.933 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.560 -3.292 -1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.847 -5.714 -0.626 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.391 -5.085 -0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.724 -4.300 -2.567 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.384 -5.362 -2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.504 -6.558 -3.297 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.628 -7.299 -1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.046 -6.295 -0.315 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.692 -5.127 -1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.271 -6.879 -1.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.796 -6.927 -2.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.170 -8.059 -1.533 1.00 0.00 H new ATOM 47 N SER A 4 -8.617 -1.354 0.101 1.00 0.00 N ATOM 48 CA SER A 4 -9.472 -0.194 0.378 1.00 0.00 C ATOM 49 C SER A 4 -9.368 0.902 -0.694 1.00 0.00 C ATOM 50 O SER A 4 -8.517 0.825 -1.586 1.00 0.00 O ATOM 51 CB SER A 4 -9.139 0.365 1.762 1.00 0.00 C ATOM 52 OG SER A 4 -7.922 1.072 1.712 1.00 0.00 O ATOM 0 H SER A 4 -7.641 -1.207 0.359 1.00 0.00 H new ATOM 0 HA SER A 4 -10.506 -0.537 0.356 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.939 1.024 2.100 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.068 -0.448 2.485 1.00 0.00 H new ATOM 0 HG SER A 4 -7.714 1.429 2.601 1.00 0.00 H new ATOM 58 N ILE A 5 -10.227 1.913 -0.576 1.00 0.00 N ATOM 59 CA ILE A 5 -10.383 3.122 -1.394 1.00 0.00 C ATOM 60 C ILE A 5 -10.593 4.406 -0.559 1.00 0.00 C ATOM 61 O ILE A 5 -11.700 4.613 -0.057 1.00 0.00 O ATOM 62 CB ILE A 5 -11.469 2.947 -2.483 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.260 1.708 -3.380 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.534 4.223 -3.340 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.317 1.501 -4.476 1.00 0.00 C ATOM 0 H ILE A 5 -10.910 1.907 0.181 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.431 3.260 -1.907 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.414 2.781 -1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.281 1.784 -3.853 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.240 0.821 -2.746 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.297 4.106 -4.109 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.784 5.074 -2.707 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.566 4.394 -3.812 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.077 0.605 -5.048 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.299 1.387 -4.017 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.325 2.365 -5.141 1.00 0.00 H new ATOM 77 N PRO A 6 -9.580 5.274 -0.383 1.00 0.00 N ATOM 78 CA PRO A 6 -8.226 5.180 -0.927 1.00 0.00 C ATOM 79 C PRO A 6 -7.279 4.130 -0.296 1.00 0.00 C ATOM 80 O PRO A 6 -7.189 4.154 0.929 1.00 0.00 O ATOM 81 CB PRO A 6 -7.651 6.593 -0.807 1.00 0.00 C ATOM 82 CG PRO A 6 -8.403 7.257 0.342 1.00 0.00 C ATOM 83 CD PRO A 6 -9.725 6.495 0.407 1.00 0.00 C ATOM 0 HA PRO A 6 -8.299 4.811 -1.950 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.580 6.563 -0.606 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.786 7.149 -1.735 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.851 7.179 1.279 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.563 8.319 0.154 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.976 6.253 1.440 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.538 7.107 0.017 1.00 0.00 H new ATOM 91 N PRO A 7 -6.549 3.242 -1.011 1.00 0.00 N ATOM 92 CA PRO A 7 -5.652 2.305 -0.337 1.00 0.00 C ATOM 93 C PRO A 7 -4.505 3.047 0.368 1.00 0.00 C ATOM 94 O PRO A 7 -4.000 4.040 -0.149 1.00 0.00 O ATOM 95 CB PRO A 7 -5.057 1.430 -1.449 1.00 0.00 C ATOM 96 CG PRO A 7 -5.361 2.147 -2.763 1.00 0.00 C ATOM 97 CD PRO A 7 -6.545 3.055 -2.462 1.00 0.00 C ATOM 0 HA PRO A 7 -6.191 1.731 0.417 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.983 1.305 -1.313 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.498 0.433 -1.438 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.501 2.723 -3.105 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.602 1.435 -3.553 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.446 4.010 -2.978 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.478 2.605 -2.800 1.00 0.00 H new ATOM 105 N ILE A 8 -4.089 2.569 1.543 1.00 0.00 N ATOM 106 CA ILE A 8 -2.989 3.171 2.317 1.00 0.00 C ATOM 107 C ILE A 8 -1.691 2.357 2.201 1.00 0.00 C ATOM 108 O ILE A 8 -1.654 1.232 2.685 1.00 0.00 O ATOM 109 CB ILE A 8 -3.420 3.471 3.769 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.568 4.505 3.773 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.249 3.944 4.650 1.00 0.00 C ATOM 112 CD1 ILE A 8 -4.476 5.475 4.955 1.00 0.00 C ATOM 0 H ILE A 8 -4.504 1.751 1.990 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.754 4.139 1.875 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.774 2.537 4.206 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.548 5.070 2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.524 3.982 3.809 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.610 4.140 5.660 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.482 3.170 4.683 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.825 4.857 4.232 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.305 6.181 4.912 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.524 4.916 5.889 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.533 6.020 4.906 1.00 0.00 H new ATOM 124 N CYS A 9 -0.662 2.925 1.562 1.00 0.00 N ATOM 125 CA CYS A 9 0.679 2.399 1.255 1.00 0.00 C ATOM 126 C CYS A 9 1.898 2.905 2.059 1.00 0.00 C ATOM 127 O CYS A 9 1.972 4.101 2.330 1.00 0.00 O ATOM 128 CB CYS A 9 0.904 2.617 -0.253 1.00 0.00 C ATOM 129 SG CYS A 9 -0.465 2.349 -1.396 1.00 0.00 S ATOM 0 H CYS A 9 -0.758 3.876 1.205 1.00 0.00 H new ATOM 0 HA CYS A 9 0.648 1.356 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.248 3.642 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.721 1.964 -0.560 1.00 0.00 H new ATOM 134 N THR A 10 2.875 2.079 2.428 1.00 0.00 N ATOM 135 CA THR A 10 4.106 2.504 3.106 1.00 0.00 C ATOM 136 C THR A 10 5.149 2.954 2.074 1.00 0.00 C ATOM 137 O THR A 10 5.043 2.644 0.890 1.00 0.00 O ATOM 138 CB THR A 10 4.606 1.441 4.097 1.00 0.00 C ATOM 139 OG1 THR A 10 4.375 0.173 3.541 1.00 0.00 O ATOM 140 CG2 THR A 10 3.983 1.460 5.493 1.00 0.00 C ATOM 0 H THR A 10 2.836 1.073 2.262 1.00 0.00 H new ATOM 0 HA THR A 10 3.895 3.375 3.726 1.00 0.00 H new ATOM 0 HB THR A 10 5.660 1.675 4.247 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.690 -0.518 4.160 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.418 0.663 6.096 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.179 2.422 5.966 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.907 1.308 5.413 1.00 0.00 H new ATOM 148 N LYS A 11 6.169 3.700 2.517 1.00 0.00 N ATOM 149 CA LYS A 11 7.251 4.208 1.660 1.00 0.00 C ATOM 150 C LYS A 11 8.320 3.148 1.384 1.00 0.00 C ATOM 151 O LYS A 11 9.511 3.456 1.368 1.00 0.00 O ATOM 152 CB LYS A 11 7.903 5.444 2.315 1.00 0.00 C ATOM 153 CG LYS A 11 6.811 6.392 2.832 1.00 0.00 C ATOM 154 CD LYS A 11 7.255 7.828 3.116 1.00 0.00 C ATOM 155 CE LYS A 11 6.822 8.766 1.974 1.00 0.00 C ATOM 156 NZ LYS A 11 7.559 10.053 1.960 1.00 0.00 N ATOM 0 H LYS A 11 6.268 3.972 3.495 1.00 0.00 H new ATOM 0 HA LYS A 11 6.805 4.482 0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.548 5.134 3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.534 5.961 1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.004 6.419 2.100 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.396 5.972 3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.823 8.168 4.057 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.338 7.863 3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.972 8.259 1.021 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.755 8.968 2.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.221 10.638 1.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.397 10.556 2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.576 9.869 1.845 1.00 0.00 H new ATOM 170 N SER A 12 7.858 1.923 1.178 1.00 0.00 N ATOM 171 CA SER A 12 8.609 0.703 0.873 1.00 0.00 C ATOM 172 C SER A 12 8.546 0.414 -0.646 1.00 0.00 C ATOM 173 O SER A 12 7.700 0.990 -1.332 1.00 0.00 O ATOM 174 CB SER A 12 8.063 -0.453 1.720 1.00 0.00 C ATOM 175 OG SER A 12 6.777 -0.822 1.262 1.00 0.00 O ATOM 0 H SER A 12 6.856 1.736 1.223 1.00 0.00 H new ATOM 0 HA SER A 12 9.661 0.828 1.129 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.738 -1.307 1.663 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.014 -0.156 2.768 1.00 0.00 H new ATOM 0 HG SER A 12 6.436 -1.562 1.807 1.00 0.00 H new ATOM 181 N ILE A 13 9.407 -0.465 -1.159 1.00 0.00 N ATOM 182 CA ILE A 13 9.542 -0.921 -2.548 1.00 0.00 C ATOM 183 C ILE A 13 9.611 -2.454 -2.781 1.00 0.00 C ATOM 184 O ILE A 13 10.601 -3.081 -2.417 1.00 0.00 O ATOM 185 CB ILE A 13 10.709 -0.224 -3.292 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.535 1.310 -3.418 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.926 -0.816 -4.692 1.00 0.00 C ATOM 188 CD1 ILE A 13 9.445 1.755 -4.405 1.00 0.00 C ATOM 0 H ILE A 13 10.094 -0.920 -0.558 1.00 0.00 H new ATOM 0 HA ILE A 13 8.588 -0.614 -2.975 1.00 0.00 H new ATOM 0 HB ILE A 13 11.585 -0.412 -2.671 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.303 1.717 -2.434 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.485 1.745 -3.727 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.753 -0.300 -5.181 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.160 -1.877 -4.606 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.020 -0.691 -5.284 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.396 2.844 -4.426 1.00 0.00 H new ATOM 0 HD12 ILE A 13 9.683 1.383 -5.402 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.482 1.355 -4.088 1.00 0.00 H new ATOM 200 N PRO A 14 8.583 -3.082 -3.370 1.00 0.00 N ATOM 201 CA PRO A 14 7.359 -2.460 -3.853 1.00 0.00 C ATOM 202 C PRO A 14 6.442 -2.014 -2.694 1.00 0.00 C ATOM 203 O PRO A 14 6.276 -2.812 -1.776 1.00 0.00 O ATOM 204 CB PRO A 14 6.728 -3.461 -4.823 1.00 0.00 C ATOM 205 CG PRO A 14 7.250 -4.820 -4.345 1.00 0.00 C ATOM 206 CD PRO A 14 8.560 -4.515 -3.615 1.00 0.00 C ATOM 0 HA PRO A 14 7.554 -1.527 -4.381 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.639 -3.417 -4.789 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.024 -3.260 -5.853 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.534 -5.305 -3.682 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.415 -5.495 -5.184 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.617 -5.068 -2.677 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.417 -4.818 -4.217 1.00 0.00 H new ATOM 214 N PRO A 15 5.814 -0.815 -2.685 1.00 0.00 N ATOM 215 CA PRO A 15 4.899 -0.446 -1.611 1.00 0.00 C ATOM 216 C PRO A 15 3.658 -1.350 -1.596 1.00 0.00 C ATOM 217 O PRO A 15 3.106 -1.694 -2.648 1.00 0.00 O ATOM 218 CB PRO A 15 4.446 0.985 -1.919 1.00 0.00 C ATOM 219 CG PRO A 15 4.867 1.274 -3.358 1.00 0.00 C ATOM 220 CD PRO A 15 5.939 0.245 -3.679 1.00 0.00 C ATOM 0 HA PRO A 15 5.395 -0.542 -0.645 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.367 1.083 -1.804 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.906 1.694 -1.231 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.021 1.186 -4.040 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.253 2.288 -3.458 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.806 -0.151 -4.686 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.931 0.695 -3.642 1.00 0.00 H new ATOM 228 N ILE A 16 3.237 -1.724 -0.401 1.00 0.00 N ATOM 229 CA ILE A 16 2.091 -2.582 -0.108 1.00 0.00 C ATOM 230 C ILE A 16 0.909 -1.770 0.444 1.00 0.00 C ATOM 231 O ILE A 16 1.073 -0.953 1.338 1.00 0.00 O ATOM 232 CB ILE A 16 2.490 -3.676 0.919 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.880 -4.299 0.666 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.378 -4.718 1.117 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.466 -5.174 1.780 1.00 0.00 C ATOM 0 H ILE A 16 3.713 -1.420 0.448 1.00 0.00 H new ATOM 0 HA ILE A 16 1.781 -3.050 -1.042 1.00 0.00 H new ATOM 0 HB ILE A 16 2.600 -3.160 1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.821 -4.901 -0.241 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.582 -3.490 0.467 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.702 -5.463 1.844 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.477 -4.224 1.481 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.165 -5.207 0.167 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.443 -5.547 1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.573 -4.582 2.689 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.800 -6.015 1.970 1.00 0.00 H new TER 247 ILE A 16