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 180:sc= 0.399 USER MOD Set 1.2: A 12 SER OG : rot -104:sc= -0.322 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0.871 USER MOD Set 2.2: A 4 SER OG : rot -82:sc= 1.02 USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.949 (180deg=0.196) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= -0.0333 (180deg=-0.234) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.170 -1.742 -0.290 1.00 0.00 N ATOM 2 CA CYS A 1 -1.342 -1.023 0.194 1.00 0.00 C ATOM 3 C CYS A 1 -2.418 -2.043 0.610 1.00 0.00 C ATOM 4 O CYS A 1 -2.398 -3.196 0.192 1.00 0.00 O ATOM 5 CB CYS A 1 -1.857 -0.077 -0.908 1.00 0.00 C ATOM 6 SG CYS A 1 -0.616 0.578 -2.053 1.00 0.00 S ATOM 0 H3 CYS A 1 0.290 -1.190 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.086 -0.417 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.611 -0.608 -1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.358 0.764 -0.429 1.00 0.00 H new ATOM 11 N THR A 2 -3.394 -1.606 1.401 1.00 0.00 N ATOM 12 CA THR A 2 -4.557 -2.388 1.806 1.00 0.00 C ATOM 13 C THR A 2 -5.640 -2.402 0.715 1.00 0.00 C ATOM 14 O THR A 2 -5.619 -1.597 -0.220 1.00 0.00 O ATOM 15 CB THR A 2 -5.204 -1.933 3.125 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.699 -0.624 2.998 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.268 -1.994 4.327 1.00 0.00 C ATOM 0 H THR A 2 -3.396 -0.664 1.791 1.00 0.00 H new ATOM 0 HA THR A 2 -4.158 -3.390 1.964 1.00 0.00 H new ATOM 0 HB THR A 2 -6.013 -2.639 3.314 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.110 -0.346 3.843 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.798 -1.658 5.218 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.928 -3.020 4.472 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.408 -1.348 4.151 1.00 0.00 H new ATOM 25 N LYS A 3 -6.597 -3.328 0.826 1.00 0.00 N ATOM 26 CA LYS A 3 -7.697 -3.508 -0.135 1.00 0.00 C ATOM 27 C LYS A 3 -8.826 -2.479 0.026 1.00 0.00 C ATOM 28 O LYS A 3 -9.984 -2.752 -0.276 1.00 0.00 O ATOM 29 CB LYS A 3 -8.214 -4.946 -0.121 1.00 0.00 C ATOM 30 CG LYS A 3 -8.860 -5.298 1.238 1.00 0.00 C ATOM 31 CD LYS A 3 -8.830 -6.807 1.513 1.00 0.00 C ATOM 32 CE LYS A 3 -9.679 -7.165 2.738 1.00 0.00 C ATOM 33 NZ LYS A 3 -9.345 -8.516 3.251 1.00 0.00 N ATOM 0 H LYS A 3 -6.632 -3.989 1.602 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.277 -3.316 -1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.945 -5.080 -0.919 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.392 -5.632 -0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.335 -4.773 2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.892 -4.947 1.251 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.200 -7.346 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.801 -7.130 1.674 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.518 -6.426 3.523 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.736 -7.125 2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.936 -8.729 4.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.522 -9.223 2.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.342 -8.545 3.525 1.00 0.00 H new ATOM 47 N SER A 4 -8.471 -1.281 0.474 1.00 0.00 N ATOM 48 CA SER A 4 -9.393 -0.146 0.598 1.00 0.00 C ATOM 49 C SER A 4 -9.278 0.854 -0.562 1.00 0.00 C ATOM 50 O SER A 4 -8.359 0.756 -1.383 1.00 0.00 O ATOM 51 CB SER A 4 -9.166 0.547 1.941 1.00 0.00 C ATOM 52 OG SER A 4 -7.790 0.779 2.132 1.00 0.00 O ATOM 0 H SER A 4 -7.519 -1.062 0.768 1.00 0.00 H new ATOM 0 HA SER A 4 -10.408 -0.541 0.551 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.711 1.491 1.970 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.556 -0.071 2.750 1.00 0.00 H new ATOM 0 HG SER A 4 -7.364 -0.038 2.467 1.00 0.00 H new ATOM 58 N ILE A 5 -10.206 1.812 -0.602 1.00 0.00 N ATOM 59 CA ILE A 5 -10.380 2.925 -1.548 1.00 0.00 C ATOM 60 C ILE A 5 -10.664 4.280 -0.860 1.00 0.00 C ATOM 61 O ILE A 5 -11.776 4.473 -0.363 1.00 0.00 O ATOM 62 CB ILE A 5 -11.422 2.593 -2.644 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.398 1.119 -3.102 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.211 3.529 -3.848 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.118 0.818 -4.426 1.00 0.00 C ATOM 0 H ILE A 5 -10.939 1.832 0.107 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.417 3.048 -2.044 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.406 2.751 -2.202 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.359 0.804 -3.196 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.847 0.508 -2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.943 3.298 -4.621 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.334 4.564 -3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.206 3.389 -4.246 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.038 -0.246 -4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.169 1.092 -4.339 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.658 1.394 -5.229 1.00 0.00 H new ATOM 77 N PRO A 6 -9.707 5.228 -0.803 1.00 0.00 N ATOM 78 CA PRO A 6 -8.346 5.145 -1.332 1.00 0.00 C ATOM 79 C PRO A 6 -7.369 4.178 -0.622 1.00 0.00 C ATOM 80 O PRO A 6 -7.268 4.316 0.596 1.00 0.00 O ATOM 81 CB PRO A 6 -7.816 6.585 -1.318 1.00 0.00 C ATOM 82 CG PRO A 6 -8.693 7.380 -0.354 1.00 0.00 C ATOM 83 CD PRO A 6 -9.933 6.516 -0.153 1.00 0.00 C ATOM 0 HA PRO A 6 -8.401 4.701 -2.326 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.774 6.608 -0.998 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.853 7.018 -2.318 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.180 7.561 0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.953 8.355 -0.767 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.129 6.375 0.910 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.810 7.006 -0.577 1.00 0.00 H new ATOM 91 N PRO A 7 -6.657 3.221 -1.257 1.00 0.00 N ATOM 92 CA PRO A 7 -5.775 2.330 -0.504 1.00 0.00 C ATOM 93 C PRO A 7 -4.614 3.108 0.138 1.00 0.00 C ATOM 94 O PRO A 7 -4.120 4.070 -0.444 1.00 0.00 O ATOM 95 CB PRO A 7 -5.201 1.319 -1.504 1.00 0.00 C ATOM 96 CG PRO A 7 -5.482 1.912 -2.882 1.00 0.00 C ATOM 97 CD PRO A 7 -6.642 2.884 -2.679 1.00 0.00 C ATOM 0 HA PRO A 7 -6.336 1.844 0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.132 1.175 -1.348 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.673 0.343 -1.392 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.604 2.425 -3.275 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.743 1.133 -3.599 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.510 3.778 -3.288 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.586 2.430 -2.980 1.00 0.00 H new ATOM 105 N ILE A 8 -4.168 2.689 1.323 1.00 0.00 N ATOM 106 CA ILE A 8 -3.034 3.312 2.030 1.00 0.00 C ATOM 107 C ILE A 8 -1.772 2.439 1.975 1.00 0.00 C ATOM 108 O ILE A 8 -1.818 1.308 2.440 1.00 0.00 O ATOM 109 CB ILE A 8 -3.440 3.791 3.438 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.056 5.205 3.354 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.273 3.769 4.444 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.189 5.430 4.358 1.00 0.00 C ATOM 0 H ILE A 8 -4.581 1.904 1.827 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.753 4.221 1.498 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.182 3.086 3.814 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.275 5.945 3.526 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.435 5.370 2.345 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.624 4.117 5.416 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.893 2.752 4.538 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.476 4.423 4.091 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.578 6.442 4.247 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.988 4.712 4.172 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.809 5.296 5.371 1.00 0.00 H new ATOM 124 N CYS A 9 -0.691 2.957 1.381 1.00 0.00 N ATOM 125 CA CYS A 9 0.627 2.360 1.111 1.00 0.00 C ATOM 126 C CYS A 9 1.836 2.752 1.994 1.00 0.00 C ATOM 127 O CYS A 9 2.054 3.943 2.200 1.00 0.00 O ATOM 128 CB CYS A 9 0.941 2.638 -0.369 1.00 0.00 C ATOM 129 SG CYS A 9 -0.391 2.541 -1.586 1.00 0.00 S ATOM 0 H CYS A 9 -0.720 3.917 1.037 1.00 0.00 H new ATOM 0 HA CYS A 9 0.514 1.308 1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.370 3.638 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.718 1.938 -0.677 1.00 0.00 H new ATOM 134 N THR A 10 2.651 1.829 2.502 1.00 0.00 N ATOM 135 CA THR A 10 3.854 2.128 3.287 1.00 0.00 C ATOM 136 C THR A 10 4.982 2.613 2.366 1.00 0.00 C ATOM 137 O THR A 10 4.930 2.433 1.151 1.00 0.00 O ATOM 138 CB THR A 10 4.238 0.958 4.204 1.00 0.00 C ATOM 139 OG1 THR A 10 4.256 -0.218 3.439 1.00 0.00 O ATOM 140 CG2 THR A 10 3.335 0.719 5.413 1.00 0.00 C ATOM 0 H THR A 10 2.492 0.829 2.378 1.00 0.00 H new ATOM 0 HA THR A 10 3.645 2.952 3.969 1.00 0.00 H new ATOM 0 HB THR A 10 5.210 1.231 4.616 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.501 -0.976 4.010 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.708 -0.132 5.983 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.332 1.606 6.046 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.320 0.512 5.074 1.00 0.00 H new ATOM 148 N LYS A 11 6.015 3.240 2.939 1.00 0.00 N ATOM 149 CA LYS A 11 7.165 3.777 2.197 1.00 0.00 C ATOM 150 C LYS A 11 8.177 2.691 1.826 1.00 0.00 C ATOM 151 O LYS A 11 9.386 2.920 1.868 1.00 0.00 O ATOM 152 CB LYS A 11 7.850 4.896 3.005 1.00 0.00 C ATOM 153 CG LYS A 11 8.617 5.840 2.064 1.00 0.00 C ATOM 154 CD LYS A 11 7.843 7.072 1.589 1.00 0.00 C ATOM 155 CE LYS A 11 8.550 7.763 0.408 1.00 0.00 C ATOM 156 NZ LYS A 11 8.535 6.946 -0.832 1.00 0.00 N ATOM 0 H LYS A 11 6.078 3.392 3.946 1.00 0.00 H new ATOM 0 HA LYS A 11 6.781 4.191 1.264 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.103 5.458 3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.535 4.461 3.733 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.521 6.175 2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.934 5.273 1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.837 6.778 1.290 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.737 7.777 2.414 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.068 8.721 0.212 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.583 7.977 0.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.771 7.547 -1.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.235 6.181 -0.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.588 6.537 -0.967 1.00 0.00 H new ATOM 170 N SER A 12 7.648 1.536 1.445 1.00 0.00 N ATOM 171 CA SER A 12 8.334 0.327 0.975 1.00 0.00 C ATOM 172 C SER A 12 8.277 0.261 -0.568 1.00 0.00 C ATOM 173 O SER A 12 7.345 0.808 -1.161 1.00 0.00 O ATOM 174 CB SER A 12 7.711 -0.901 1.648 1.00 0.00 C ATOM 175 OG SER A 12 6.317 -0.927 1.415 1.00 0.00 O ATOM 0 H SER A 12 6.637 1.404 1.456 1.00 0.00 H new ATOM 0 HA SER A 12 9.388 0.350 1.252 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.170 -1.810 1.259 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.908 -0.877 2.720 1.00 0.00 H new ATOM 0 HG SER A 12 5.845 -0.640 2.224 1.00 0.00 H new ATOM 181 N ILE A 13 9.257 -0.375 -1.214 1.00 0.00 N ATOM 182 CA ILE A 13 9.442 -0.560 -2.662 1.00 0.00 C ATOM 183 C ILE A 13 9.707 -2.006 -3.161 1.00 0.00 C ATOM 184 O ILE A 13 10.776 -2.551 -2.905 1.00 0.00 O ATOM 185 CB ILE A 13 10.502 0.401 -3.255 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.247 1.891 -2.918 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.612 0.254 -4.781 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.503 2.776 -2.895 1.00 0.00 C ATOM 0 H ILE A 13 10.014 -0.816 -0.691 1.00 0.00 H new ATOM 0 HA ILE A 13 8.452 -0.309 -3.042 1.00 0.00 H new ATOM 0 HB ILE A 13 11.438 0.105 -2.782 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.547 2.298 -3.648 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.762 1.950 -1.944 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.366 0.944 -5.160 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.899 -0.768 -5.028 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.649 0.481 -5.239 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.222 3.800 -2.650 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.199 2.401 -2.144 1.00 0.00 H new ATOM 0 HD13 ILE A 13 11.981 2.755 -3.875 1.00 0.00 H new ATOM 200 N PRO A 14 8.765 -2.647 -3.871 1.00 0.00 N ATOM 201 CA PRO A 14 7.459 -2.117 -4.241 1.00 0.00 C ATOM 202 C PRO A 14 6.550 -1.914 -3.008 1.00 0.00 C ATOM 203 O PRO A 14 6.481 -2.845 -2.209 1.00 0.00 O ATOM 204 CB PRO A 14 6.893 -3.042 -5.322 1.00 0.00 C ATOM 205 CG PRO A 14 7.696 -4.342 -5.196 1.00 0.00 C ATOM 206 CD PRO A 14 8.938 -4.001 -4.370 1.00 0.00 C ATOM 0 HA PRO A 14 7.533 -1.112 -4.657 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.828 -3.220 -5.171 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.005 -2.604 -6.314 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.106 -5.118 -4.708 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.975 -4.724 -6.178 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.055 -4.703 -3.544 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.838 -4.074 -4.981 1.00 0.00 H new ATOM 214 N PRO A 15 5.850 -0.776 -2.802 1.00 0.00 N ATOM 215 CA PRO A 15 4.983 -0.616 -1.639 1.00 0.00 C ATOM 216 C PRO A 15 3.803 -1.596 -1.680 1.00 0.00 C ATOM 217 O PRO A 15 3.440 -2.117 -2.741 1.00 0.00 O ATOM 218 CB PRO A 15 4.435 0.814 -1.686 1.00 0.00 C ATOM 219 CG PRO A 15 4.720 1.304 -3.102 1.00 0.00 C ATOM 220 CD PRO A 15 5.828 0.413 -3.644 1.00 0.00 C ATOM 0 HA PRO A 15 5.550 -0.813 -0.729 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.367 0.834 -1.470 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.922 1.447 -0.944 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.827 1.237 -3.724 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.028 2.350 -3.098 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.639 0.148 -4.684 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.789 0.927 -3.615 1.00 0.00 H new ATOM 228 N ILE A 16 3.209 -1.829 -0.520 1.00 0.00 N ATOM 229 CA ILE A 16 2.056 -2.695 -0.287 1.00 0.00 C ATOM 230 C ILE A 16 0.923 -1.942 0.430 1.00 0.00 C ATOM 231 O ILE A 16 1.057 -1.559 1.583 1.00 0.00 O ATOM 232 CB ILE A 16 2.472 -3.923 0.571 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.731 -4.653 0.056 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.279 -4.854 0.828 1.00 0.00 C ATOM 235 CD1 ILE A 16 3.736 -5.108 -1.408 1.00 0.00 C ATOM 0 H ILE A 16 3.538 -1.392 0.341 1.00 0.00 H new ATOM 0 HA ILE A 16 1.693 -3.027 -1.260 1.00 0.00 H new ATOM 0 HB ILE A 16 2.781 -3.532 1.540 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.587 -3.995 0.207 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.890 -5.531 0.682 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.603 -5.703 1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.499 -4.308 1.359 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.886 -5.213 -0.123 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.680 -5.605 -1.631 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.912 -5.802 -1.576 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.619 -4.241 -2.059 1.00 0.00 H new