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= 0.554 USER MOD Set 1.2: A 12 SER OG : rot -100:sc= -0.163 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0.195 USER MOD Set 2.2: A 4 SER OG : rot -92:sc= -0.492 USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.955 (180deg=0.225) 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 -0.251 -1.764 -0.378 1.00 0.00 N ATOM 2 CA CYS A 1 -1.416 -1.034 0.114 1.00 0.00 C ATOM 3 C CYS A 1 -2.518 -2.045 0.482 1.00 0.00 C ATOM 4 O CYS A 1 -2.508 -3.187 0.037 1.00 0.00 O ATOM 5 CB CYS A 1 -1.884 -0.032 -0.956 1.00 0.00 C ATOM 6 SG CYS A 1 -0.605 0.637 -2.049 1.00 0.00 S ATOM 0 H3 CYS A 1 0.251 -1.184 -1.081 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.166 -0.464 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.639 -0.519 -1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.373 0.802 -0.452 1.00 0.00 H new ATOM 11 N THR A 2 -3.495 -1.612 1.274 1.00 0.00 N ATOM 12 CA THR A 2 -4.657 -2.396 1.670 1.00 0.00 C ATOM 13 C THR A 2 -5.732 -2.421 0.570 1.00 0.00 C ATOM 14 O THR A 2 -5.690 -1.640 -0.388 1.00 0.00 O ATOM 15 CB THR A 2 -5.327 -1.930 2.974 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.585 -0.551 2.921 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.518 -2.240 4.227 1.00 0.00 C ATOM 0 H THR A 2 -3.498 -0.672 1.671 1.00 0.00 H new ATOM 0 HA THR A 2 -4.250 -3.393 1.838 1.00 0.00 H new ATOM 0 HB THR A 2 -6.256 -2.495 3.049 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.013 -0.266 3.755 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.055 -1.881 5.105 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.370 -3.317 4.307 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.549 -1.744 4.167 1.00 0.00 H new ATOM 25 N LYS A 3 -6.704 -3.326 0.700 1.00 0.00 N ATOM 26 CA LYS A 3 -7.803 -3.512 -0.261 1.00 0.00 C ATOM 27 C LYS A 3 -8.926 -2.473 -0.119 1.00 0.00 C ATOM 28 O LYS A 3 -10.082 -2.735 -0.437 1.00 0.00 O ATOM 29 CB LYS A 3 -8.329 -4.947 -0.220 1.00 0.00 C ATOM 30 CG LYS A 3 -8.825 -5.408 -1.608 1.00 0.00 C ATOM 31 CD LYS A 3 -9.075 -6.922 -1.676 1.00 0.00 C ATOM 32 CE LYS A 3 -8.872 -7.446 -3.104 1.00 0.00 C ATOM 33 NZ LYS A 3 -9.990 -7.067 -4.001 1.00 0.00 N ATOM 0 H LYS A 3 -6.754 -3.966 1.493 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.382 -3.338 -1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.540 -5.615 0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.144 -5.016 0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.747 -4.880 -1.853 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.089 -5.131 -2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.398 -7.438 -0.995 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.089 -7.143 -1.344 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.937 -7.053 -3.504 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.778 -8.532 -3.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.812 -7.441 -4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.879 -7.463 -3.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.064 -6.031 -4.044 1.00 0.00 H new ATOM 47 N SER A 4 -8.571 -1.285 0.350 1.00 0.00 N ATOM 48 CA SER A 4 -9.497 -0.161 0.524 1.00 0.00 C ATOM 49 C SER A 4 -9.417 0.871 -0.613 1.00 0.00 C ATOM 50 O SER A 4 -8.516 0.805 -1.456 1.00 0.00 O ATOM 51 CB SER A 4 -9.235 0.509 1.873 1.00 0.00 C ATOM 52 OG SER A 4 -7.983 1.154 1.850 1.00 0.00 O ATOM 0 H SER A 4 -7.614 -1.065 0.627 1.00 0.00 H new ATOM 0 HA SER A 4 -10.508 -0.567 0.495 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.022 1.231 2.090 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.257 -0.235 2.669 1.00 0.00 H new ATOM 0 HG SER A 4 -7.294 0.544 2.187 1.00 0.00 H new ATOM 58 N ILE A 5 -10.339 1.832 -0.590 1.00 0.00 N ATOM 59 CA ILE A 5 -10.502 3.010 -1.455 1.00 0.00 C ATOM 60 C ILE A 5 -10.759 4.315 -0.668 1.00 0.00 C ATOM 61 O ILE A 5 -11.877 4.503 -0.181 1.00 0.00 O ATOM 62 CB ILE A 5 -11.561 2.775 -2.561 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.143 1.724 -3.612 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.889 4.104 -3.265 1.00 0.00 C ATOM 65 CD1 ILE A 5 -11.450 0.258 -3.274 1.00 0.00 C ATOM 0 H ILE A 5 -11.076 1.805 0.114 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.543 3.151 -1.953 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.442 2.378 -2.057 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.636 1.968 -4.553 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.070 1.818 -3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.634 3.930 -4.041 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.282 4.814 -2.537 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.983 4.510 -3.716 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.110 -0.382 -4.088 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.934 -0.019 -2.355 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.524 0.133 -3.139 1.00 0.00 H new ATOM 77 N PRO A 6 -9.770 5.217 -0.500 1.00 0.00 N ATOM 78 CA PRO A 6 -8.408 5.149 -1.030 1.00 0.00 C ATOM 79 C PRO A 6 -7.445 4.121 -0.388 1.00 0.00 C ATOM 80 O PRO A 6 -7.332 4.176 0.834 1.00 0.00 O ATOM 81 CB PRO A 6 -7.892 6.582 -0.867 1.00 0.00 C ATOM 82 CG PRO A 6 -8.657 7.179 0.311 1.00 0.00 C ATOM 83 CD PRO A 6 -9.987 6.442 0.266 1.00 0.00 C ATOM 0 HA PRO A 6 -8.441 4.780 -2.055 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.819 6.590 -0.678 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.060 7.162 -1.774 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.137 7.015 1.255 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.789 8.256 0.203 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.334 6.211 1.273 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.754 7.059 -0.202 1.00 0.00 H new ATOM 91 N PRO A 7 -6.727 3.214 -1.091 1.00 0.00 N ATOM 92 CA PRO A 7 -5.808 2.303 -0.408 1.00 0.00 C ATOM 93 C PRO A 7 -4.640 3.069 0.235 1.00 0.00 C ATOM 94 O PRO A 7 -4.133 4.023 -0.349 1.00 0.00 O ATOM 95 CB PRO A 7 -5.243 1.366 -1.481 1.00 0.00 C ATOM 96 CG PRO A 7 -5.514 2.084 -2.800 1.00 0.00 C ATOM 97 CD PRO A 7 -6.713 2.990 -2.535 1.00 0.00 C ATOM 0 HA PRO A 7 -6.335 1.766 0.381 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.177 1.194 -1.335 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.730 0.391 -1.453 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.647 2.664 -3.116 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.729 1.372 -3.597 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.620 3.931 -3.076 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.639 2.521 -2.868 1.00 0.00 H new ATOM 105 N ILE A 8 -4.192 2.640 1.416 1.00 0.00 N ATOM 106 CA ILE A 8 -3.037 3.238 2.110 1.00 0.00 C ATOM 107 C ILE A 8 -1.762 2.398 1.934 1.00 0.00 C ATOM 108 O ILE A 8 -1.777 1.228 2.292 1.00 0.00 O ATOM 109 CB ILE A 8 -3.371 3.571 3.579 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.231 4.850 3.647 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.106 3.706 4.450 1.00 0.00 C ATOM 112 CD1 ILE A 8 -4.897 5.052 5.011 1.00 0.00 C ATOM 0 H ILE A 8 -4.618 1.865 1.925 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.816 4.193 1.634 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.942 2.737 3.987 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.605 5.714 3.423 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.000 4.805 2.876 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.393 3.941 5.475 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.552 2.768 4.434 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.477 4.505 4.057 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.488 5.968 4.995 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.547 4.204 5.227 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.131 5.128 5.782 1.00 0.00 H new ATOM 124 N CYS A 9 -0.701 2.996 1.381 1.00 0.00 N ATOM 125 CA CYS A 9 0.628 2.459 1.043 1.00 0.00 C ATOM 126 C CYS A 9 1.851 2.851 1.905 1.00 0.00 C ATOM 127 O CYS A 9 2.058 4.039 2.135 1.00 0.00 O ATOM 128 CB CYS A 9 0.880 2.804 -0.435 1.00 0.00 C ATOM 129 SG CYS A 9 -0.464 2.616 -1.626 1.00 0.00 S ATOM 0 H CYS A 9 -0.757 3.983 1.129 1.00 0.00 H new ATOM 0 HA CYS A 9 0.562 1.393 1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.213 3.841 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.711 2.188 -0.778 1.00 0.00 H new ATOM 134 N THR A 10 2.695 1.927 2.369 1.00 0.00 N ATOM 135 CA THR A 10 3.916 2.226 3.122 1.00 0.00 C ATOM 136 C THR A 10 5.013 2.733 2.173 1.00 0.00 C ATOM 137 O THR A 10 4.916 2.583 0.957 1.00 0.00 O ATOM 138 CB THR A 10 4.341 1.043 4.004 1.00 0.00 C ATOM 139 OG1 THR A 10 5.090 0.152 3.219 1.00 0.00 O ATOM 140 CG2 THR A 10 3.215 0.254 4.668 1.00 0.00 C ATOM 0 H THR A 10 2.546 0.928 2.229 1.00 0.00 H new ATOM 0 HA THR A 10 3.718 3.037 3.823 1.00 0.00 H new ATOM 0 HB THR A 10 4.905 1.490 4.823 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.372 -0.610 3.767 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.639 -0.554 5.263 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.638 0.916 5.314 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.562 -0.164 3.901 1.00 0.00 H new ATOM 148 N LYS A 11 6.065 3.345 2.727 1.00 0.00 N ATOM 149 CA LYS A 11 7.193 3.892 1.962 1.00 0.00 C ATOM 150 C LYS A 11 8.262 2.839 1.666 1.00 0.00 C ATOM 151 O LYS A 11 9.455 3.138 1.681 1.00 0.00 O ATOM 152 CB LYS A 11 7.810 5.089 2.718 1.00 0.00 C ATOM 153 CG LYS A 11 6.726 6.156 2.939 1.00 0.00 C ATOM 154 CD LYS A 11 7.216 7.542 3.354 1.00 0.00 C ATOM 155 CE LYS A 11 6.035 8.462 3.722 1.00 0.00 C ATOM 156 NZ LYS A 11 6.320 9.896 3.475 1.00 0.00 N ATOM 0 H LYS A 11 6.159 3.477 3.734 1.00 0.00 H new ATOM 0 HA LYS A 11 6.804 4.228 1.001 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.215 4.761 3.675 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.639 5.508 2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.153 6.257 2.017 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.039 5.793 3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.890 7.453 4.206 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.788 7.988 2.540 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.158 8.167 3.146 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.787 8.322 4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.491 10.465 3.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.139 10.190 4.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.530 10.040 2.467 1.00 0.00 H new ATOM 170 N SER A 12 7.797 1.628 1.385 1.00 0.00 N ATOM 171 CA SER A 12 8.546 0.425 1.008 1.00 0.00 C ATOM 172 C SER A 12 8.484 0.231 -0.525 1.00 0.00 C ATOM 173 O SER A 12 7.488 0.616 -1.138 1.00 0.00 O ATOM 174 CB SER A 12 7.991 -0.779 1.777 1.00 0.00 C ATOM 175 OG SER A 12 6.749 -1.174 1.227 1.00 0.00 O ATOM 0 H SER A 12 6.795 1.441 1.417 1.00 0.00 H new ATOM 0 HA SER A 12 9.597 0.529 1.276 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.698 -1.607 1.731 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.867 -0.523 2.829 1.00 0.00 H new ATOM 0 HG SER A 12 6.020 -0.816 1.775 1.00 0.00 H new ATOM 181 N ILE A 13 9.519 -0.353 -1.134 1.00 0.00 N ATOM 182 CA ILE A 13 9.699 -0.657 -2.563 1.00 0.00 C ATOM 183 C ILE A 13 9.882 -2.149 -2.949 1.00 0.00 C ATOM 184 O ILE A 13 10.924 -2.730 -2.657 1.00 0.00 O ATOM 185 CB ILE A 13 10.802 0.208 -3.220 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.539 1.732 -3.116 1.00 0.00 C ATOM 187 CG2 ILE A 13 11.013 -0.157 -4.698 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.786 2.619 -3.257 1.00 0.00 C ATOM 0 H ILE A 13 10.329 -0.654 -0.592 1.00 0.00 H new ATOM 0 HA ILE A 13 8.725 -0.387 -2.972 1.00 0.00 H new ATOM 0 HB ILE A 13 11.704 -0.018 -2.651 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.822 2.015 -3.887 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.071 1.940 -2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.795 0.474 -5.120 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.309 -1.203 -4.776 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.085 -0.001 -5.247 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.499 3.667 -3.170 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.499 2.372 -2.471 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.246 2.448 -4.230 1.00 0.00 H new ATOM 200 N PRO A 14 8.899 -2.793 -3.594 1.00 0.00 N ATOM 201 CA PRO A 14 7.629 -2.216 -4.017 1.00 0.00 C ATOM 202 C PRO A 14 6.676 -1.979 -2.825 1.00 0.00 C ATOM 203 O PRO A 14 6.590 -2.879 -1.992 1.00 0.00 O ATOM 204 CB PRO A 14 7.093 -3.142 -5.112 1.00 0.00 C ATOM 205 CG PRO A 14 7.717 -4.504 -4.792 1.00 0.00 C ATOM 206 CD PRO A 14 8.976 -4.191 -3.979 1.00 0.00 C ATOM 0 HA PRO A 14 7.743 -1.213 -4.428 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.004 -3.189 -5.096 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.382 -2.795 -6.104 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.028 -5.129 -4.224 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.963 -5.048 -5.704 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.035 -4.830 -3.098 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.873 -4.379 -4.570 1.00 0.00 H new ATOM 214 N PRO A 15 5.936 -0.853 -2.698 1.00 0.00 N ATOM 215 CA PRO A 15 4.996 -0.682 -1.598 1.00 0.00 C ATOM 216 C PRO A 15 3.849 -1.696 -1.679 1.00 0.00 C ATOM 217 O PRO A 15 3.611 -2.315 -2.724 1.00 0.00 O ATOM 218 CB PRO A 15 4.406 0.724 -1.768 1.00 0.00 C ATOM 219 CG PRO A 15 4.705 1.101 -3.217 1.00 0.00 C ATOM 220 CD PRO A 15 5.943 0.303 -3.589 1.00 0.00 C ATOM 0 HA PRO A 15 5.503 -0.825 -0.644 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.334 0.729 -1.571 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.861 1.430 -1.074 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.867 0.854 -3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.882 2.172 -3.317 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.913 -0.005 -4.634 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.848 0.896 -3.457 1.00 0.00 H new ATOM 228 N ILE A 16 3.135 -1.848 -0.575 1.00 0.00 N ATOM 229 CA ILE A 16 1.972 -2.713 -0.398 1.00 0.00 C ATOM 230 C ILE A 16 0.838 -1.985 0.337 1.00 0.00 C ATOM 231 O ILE A 16 0.973 -1.627 1.500 1.00 0.00 O ATOM 232 CB ILE A 16 2.368 -3.991 0.395 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.510 -4.803 -0.250 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.130 -4.837 0.735 1.00 0.00 C ATOM 235 CD1 ILE A 16 3.327 -5.246 -1.706 1.00 0.00 C ATOM 0 H ILE A 16 3.365 -1.339 0.278 1.00 0.00 H new ATOM 0 HA ILE A 16 1.615 -2.993 -1.389 1.00 0.00 H new ATOM 0 HB ILE A 16 2.794 -3.651 1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.421 -4.208 -0.191 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.672 -5.695 0.355 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.437 -5.724 1.289 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.443 -4.249 1.343 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.632 -5.139 -0.186 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.204 -5.806 -2.029 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.443 -5.879 -1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.203 -4.368 -2.341 1.00 0.00 H new