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= 0.114 USER MOD Set 1.2: A 12 SER OG : rot -104:sc= -0.893 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0.269 USER MOD Set 2.2: A 4 SER OG : rot -96:sc= -0.453 USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.882 (180deg=0.229) USER MOD Single : A 3 LYS NZ :NH3+ 163:sc= -0.0184 (180deg=-0.24) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.191 -1.719 -0.359 1.00 0.00 N ATOM 2 CA CYS A 1 -1.378 -0.990 0.081 1.00 0.00 C ATOM 3 C CYS A 1 -2.447 -2.002 0.529 1.00 0.00 C ATOM 4 O CYS A 1 -2.400 -3.178 0.185 1.00 0.00 O ATOM 5 CB CYS A 1 -1.863 -0.064 -1.048 1.00 0.00 C ATOM 6 SG CYS A 1 -0.591 0.588 -2.159 1.00 0.00 S ATOM 0 H3 CYS A 1 0.272 -1.196 -1.129 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.151 -0.353 0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.592 -0.609 -1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.387 0.779 -0.597 1.00 0.00 H new ATOM 11 N THR A 2 -3.439 -1.538 1.289 1.00 0.00 N ATOM 12 CA THR A 2 -4.565 -2.324 1.763 1.00 0.00 C ATOM 13 C THR A 2 -5.677 -2.429 0.705 1.00 0.00 C ATOM 14 O THR A 2 -5.674 -1.714 -0.302 1.00 0.00 O ATOM 15 CB THR A 2 -5.204 -1.805 3.064 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.464 -0.429 2.960 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.350 -2.059 4.299 1.00 0.00 C ATOM 0 H THR A 2 -3.476 -0.567 1.600 1.00 0.00 H new ATOM 0 HA THR A 2 -4.127 -3.301 1.967 1.00 0.00 H new ATOM 0 HB THR A 2 -6.131 -2.363 3.191 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.872 -0.109 3.792 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.859 -1.668 5.180 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.191 -3.131 4.417 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.388 -1.560 4.185 1.00 0.00 H new ATOM 25 N LYS A 3 -6.647 -3.319 0.937 1.00 0.00 N ATOM 26 CA LYS A 3 -7.794 -3.547 0.049 1.00 0.00 C ATOM 27 C LYS A 3 -8.873 -2.454 0.146 1.00 0.00 C ATOM 28 O LYS A 3 -10.049 -2.696 -0.105 1.00 0.00 O ATOM 29 CB LYS A 3 -8.385 -4.943 0.225 1.00 0.00 C ATOM 30 CG LYS A 3 -7.311 -6.004 0.535 1.00 0.00 C ATOM 31 CD LYS A 3 -6.676 -6.604 -0.729 1.00 0.00 C ATOM 32 CE LYS A 3 -5.405 -7.390 -0.381 1.00 0.00 C ATOM 33 NZ LYS A 3 -5.609 -8.287 0.781 1.00 0.00 N ATOM 0 H LYS A 3 -6.658 -3.914 1.765 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.397 -3.483 -0.964 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.117 -4.925 1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.919 -5.225 -0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.530 -5.554 1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.758 -6.804 1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.391 -7.261 -1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.435 -5.808 -1.433 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.095 -7.979 -1.244 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.596 -6.693 -0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.849 -8.997 0.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.594 -7.728 1.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.527 -8.767 0.692 1.00 0.00 H new ATOM 47 N SER A 4 -8.457 -1.250 0.514 1.00 0.00 N ATOM 48 CA SER A 4 -9.337 -0.087 0.656 1.00 0.00 C ATOM 49 C SER A 4 -9.283 0.863 -0.552 1.00 0.00 C ATOM 50 O SER A 4 -8.412 0.728 -1.417 1.00 0.00 O ATOM 51 CB SER A 4 -8.996 0.654 1.949 1.00 0.00 C ATOM 52 OG SER A 4 -7.751 1.302 1.814 1.00 0.00 O ATOM 0 H SER A 4 -7.481 -1.045 0.727 1.00 0.00 H new ATOM 0 HA SER A 4 -10.362 -0.456 0.700 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.773 1.384 2.177 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.963 -0.047 2.783 1.00 0.00 H new ATOM 0 HG SER A 4 -7.044 0.734 2.186 1.00 0.00 H new ATOM 58 N ILE A 5 -10.198 1.835 -0.568 1.00 0.00 N ATOM 59 CA ILE A 5 -10.378 2.950 -1.507 1.00 0.00 C ATOM 60 C ILE A 5 -10.660 4.300 -0.811 1.00 0.00 C ATOM 61 O ILE A 5 -11.777 4.491 -0.326 1.00 0.00 O ATOM 62 CB ILE A 5 -11.454 2.635 -2.580 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.382 1.198 -3.135 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.351 3.660 -3.725 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.192 0.143 -2.367 1.00 0.00 C ATOM 0 H ILE A 5 -10.913 1.865 0.159 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.420 3.062 -2.014 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.422 2.711 -2.086 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.726 1.211 -4.169 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.338 0.887 -3.150 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.106 3.440 -4.479 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.513 4.663 -3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.360 3.603 -4.176 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.068 -0.829 -2.844 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.837 0.090 -1.338 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.247 0.419 -2.373 1.00 0.00 H new ATOM 77 N PRO A 6 -9.696 5.238 -0.728 1.00 0.00 N ATOM 78 CA PRO A 6 -8.338 5.161 -1.263 1.00 0.00 C ATOM 79 C PRO A 6 -7.379 4.126 -0.624 1.00 0.00 C ATOM 80 O PRO A 6 -7.295 4.154 0.603 1.00 0.00 O ATOM 81 CB PRO A 6 -7.770 6.582 -1.157 1.00 0.00 C ATOM 82 CG PRO A 6 -8.659 7.347 -0.179 1.00 0.00 C ATOM 83 CD PRO A 6 -9.932 6.515 -0.059 1.00 0.00 C ATOM 0 HA PRO A 6 -8.411 4.787 -2.284 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.739 6.560 -0.804 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.763 7.068 -2.133 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.171 7.462 0.789 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.877 8.350 -0.547 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.187 6.356 0.989 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.773 7.036 -0.516 1.00 0.00 H new ATOM 91 N PRO A 7 -6.647 3.234 -1.329 1.00 0.00 N ATOM 92 CA PRO A 7 -5.750 2.303 -0.647 1.00 0.00 C ATOM 93 C PRO A 7 -4.606 3.049 0.058 1.00 0.00 C ATOM 94 O PRO A 7 -4.102 4.042 -0.462 1.00 0.00 O ATOM 95 CB PRO A 7 -5.148 1.403 -1.734 1.00 0.00 C ATOM 96 CG PRO A 7 -5.373 2.181 -3.027 1.00 0.00 C ATOM 97 CD PRO A 7 -6.622 3.020 -2.776 1.00 0.00 C ATOM 0 HA PRO A 7 -6.300 1.739 0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.088 1.220 -1.558 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.639 0.430 -1.763 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.515 2.812 -3.262 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.514 1.508 -3.872 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.577 3.967 -3.315 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.520 2.503 -3.115 1.00 0.00 H new ATOM 105 N ILE A 8 -4.185 2.571 1.232 1.00 0.00 N ATOM 106 CA ILE A 8 -3.069 3.157 1.991 1.00 0.00 C ATOM 107 C ILE A 8 -1.801 2.290 1.913 1.00 0.00 C ATOM 108 O ILE A 8 -1.836 1.161 2.383 1.00 0.00 O ATOM 109 CB ILE A 8 -3.491 3.508 3.434 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.886 4.167 3.428 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.458 4.410 4.140 1.00 0.00 C ATOM 112 CD1 ILE A 8 -4.825 5.674 3.705 1.00 0.00 C ATOM 0 H ILE A 8 -4.609 1.763 1.688 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.802 4.102 1.518 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.537 2.579 4.003 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.360 3.998 2.461 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.514 3.688 4.179 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.798 4.630 5.152 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.497 3.897 4.184 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.348 5.341 3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.833 6.088 3.689 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.377 5.846 4.684 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.221 6.161 2.939 1.00 0.00 H new ATOM 124 N CYS A 9 -0.725 2.821 1.322 1.00 0.00 N ATOM 125 CA CYS A 9 0.605 2.244 1.068 1.00 0.00 C ATOM 126 C CYS A 9 1.785 2.602 2.004 1.00 0.00 C ATOM 127 O CYS A 9 1.898 3.761 2.396 1.00 0.00 O ATOM 128 CB CYS A 9 0.960 2.583 -0.391 1.00 0.00 C ATOM 129 SG CYS A 9 -0.336 2.537 -1.648 1.00 0.00 S ATOM 0 H CYS A 9 -0.768 3.777 0.968 1.00 0.00 H new ATOM 0 HA CYS A 9 0.493 1.181 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.390 3.585 -0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.746 1.896 -0.705 1.00 0.00 H new ATOM 134 N THR A 10 2.688 1.689 2.360 1.00 0.00 N ATOM 135 CA THR A 10 3.877 1.972 3.170 1.00 0.00 C ATOM 136 C THR A 10 4.988 2.568 2.291 1.00 0.00 C ATOM 137 O THR A 10 4.941 2.483 1.066 1.00 0.00 O ATOM 138 CB THR A 10 4.320 0.744 3.978 1.00 0.00 C ATOM 139 OG1 THR A 10 4.210 -0.388 3.159 1.00 0.00 O ATOM 140 CG2 THR A 10 3.564 0.466 5.276 1.00 0.00 C ATOM 0 H THR A 10 2.613 0.709 2.088 1.00 0.00 H new ATOM 0 HA THR A 10 3.627 2.727 3.916 1.00 0.00 H new ATOM 0 HB THR A 10 5.341 0.969 4.287 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.491 -1.182 3.659 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.972 -0.426 5.751 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.672 1.317 5.949 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.508 0.309 5.056 1.00 0.00 H new ATOM 148 N LYS A 11 6.003 3.179 2.917 1.00 0.00 N ATOM 149 CA LYS A 11 7.141 3.800 2.226 1.00 0.00 C ATOM 150 C LYS A 11 8.218 2.781 1.846 1.00 0.00 C ATOM 151 O LYS A 11 9.410 3.085 1.896 1.00 0.00 O ATOM 152 CB LYS A 11 7.759 4.900 3.113 1.00 0.00 C ATOM 153 CG LYS A 11 6.800 6.097 3.207 1.00 0.00 C ATOM 154 CD LYS A 11 5.727 5.994 4.292 1.00 0.00 C ATOM 155 CE LYS A 11 6.327 6.174 5.699 1.00 0.00 C ATOM 156 NZ LYS A 11 6.416 7.600 6.097 1.00 0.00 N ATOM 0 H LYS A 11 6.057 3.257 3.933 1.00 0.00 H new ATOM 0 HA LYS A 11 6.759 4.235 1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.961 4.506 4.109 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.714 5.220 2.697 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.387 6.998 3.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.307 6.223 2.243 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.962 6.752 4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.234 5.024 4.227 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.716 5.635 6.423 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.322 5.729 5.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.826 7.669 7.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.020 8.112 5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.465 8.020 6.098 1.00 0.00 H new ATOM 170 N SER A 12 7.762 1.599 1.454 1.00 0.00 N ATOM 171 CA SER A 12 8.522 0.434 0.991 1.00 0.00 C ATOM 172 C SER A 12 8.494 0.374 -0.552 1.00 0.00 C ATOM 173 O SER A 12 7.647 1.027 -1.165 1.00 0.00 O ATOM 174 CB SER A 12 7.948 -0.833 1.636 1.00 0.00 C ATOM 175 OG SER A 12 6.633 -1.061 1.170 1.00 0.00 O ATOM 0 H SER A 12 6.760 1.409 1.450 1.00 0.00 H new ATOM 0 HA SER A 12 9.566 0.515 1.292 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.580 -1.689 1.400 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.945 -0.729 2.721 1.00 0.00 H new ATOM 0 HG SER A 12 5.991 -0.803 1.864 1.00 0.00 H new ATOM 181 N ILE A 13 9.391 -0.394 -1.172 1.00 0.00 N ATOM 182 CA ILE A 13 9.543 -0.658 -2.611 1.00 0.00 C ATOM 183 C ILE A 13 9.666 -2.142 -3.045 1.00 0.00 C ATOM 184 O ILE A 13 10.673 -2.780 -2.752 1.00 0.00 O ATOM 185 CB ILE A 13 10.683 0.175 -3.252 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.391 1.695 -3.296 1.00 0.00 C ATOM 187 CG2 ILE A 13 11.002 -0.315 -4.674 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.137 2.536 -2.250 1.00 0.00 C ATOM 0 H ILE A 13 10.097 -0.895 -0.633 1.00 0.00 H new ATOM 0 HA ILE A 13 8.578 -0.332 -2.998 1.00 0.00 H new ATOM 0 HB ILE A 13 11.545 0.024 -2.602 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.646 2.069 -4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.320 1.847 -3.164 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.805 0.289 -5.096 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.314 -1.359 -4.638 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.113 -0.224 -5.298 1.00 0.00 H new ATOM 0 HD11 ILE A 13 10.864 3.585 -2.365 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.865 2.198 -1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.212 2.423 -2.392 1.00 0.00 H new ATOM 200 N PRO A 14 8.666 -2.717 -3.729 1.00 0.00 N ATOM 201 CA PRO A 14 7.423 -2.075 -4.137 1.00 0.00 C ATOM 202 C PRO A 14 6.485 -1.825 -2.937 1.00 0.00 C ATOM 203 O PRO A 14 6.343 -2.747 -2.136 1.00 0.00 O ATOM 204 CB PRO A 14 6.836 -2.924 -5.266 1.00 0.00 C ATOM 205 CG PRO A 14 7.506 -4.294 -5.111 1.00 0.00 C ATOM 206 CD PRO A 14 8.697 -4.101 -4.166 1.00 0.00 C ATOM 0 HA PRO A 14 7.590 -1.069 -4.522 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.752 -3.001 -5.181 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.049 -2.487 -6.242 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.805 -5.023 -4.705 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.837 -4.674 -6.078 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.628 -4.777 -3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.635 -4.325 -4.675 1.00 0.00 H new ATOM 214 N PRO A 15 5.828 -0.655 -2.759 1.00 0.00 N ATOM 215 CA PRO A 15 4.937 -0.450 -1.625 1.00 0.00 C ATOM 216 C PRO A 15 3.720 -1.383 -1.691 1.00 0.00 C ATOM 217 O PRO A 15 3.255 -1.754 -2.775 1.00 0.00 O ATOM 218 CB PRO A 15 4.450 0.999 -1.722 1.00 0.00 C ATOM 219 CG PRO A 15 4.767 1.435 -3.150 1.00 0.00 C ATOM 220 CD PRO A 15 5.900 0.531 -3.605 1.00 0.00 C ATOM 0 HA PRO A 15 5.463 -0.658 -0.693 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.382 1.070 -1.517 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.957 1.634 -0.995 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.896 1.328 -3.796 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.063 2.484 -3.184 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.791 0.268 -4.657 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.864 1.029 -3.499 1.00 0.00 H new ATOM 228 N ILE A 16 3.216 -1.752 -0.524 1.00 0.00 N ATOM 229 CA ILE A 16 2.057 -2.613 -0.305 1.00 0.00 C ATOM 230 C ILE A 16 0.909 -1.845 0.367 1.00 0.00 C ATOM 231 O ILE A 16 1.042 -1.373 1.486 1.00 0.00 O ATOM 232 CB ILE A 16 2.453 -3.827 0.582 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.600 -4.685 0.000 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.231 -4.651 1.012 1.00 0.00 C ATOM 235 CD1 ILE A 16 3.462 -6.206 0.116 1.00 0.00 C ATOM 0 H ILE A 16 3.630 -1.440 0.354 1.00 0.00 H new ATOM 0 HA ILE A 16 1.715 -2.963 -1.279 1.00 0.00 H new ATOM 0 HB ILE A 16 2.875 -3.402 1.493 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.708 -4.435 -1.055 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.526 -4.391 0.493 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.556 -5.488 1.630 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.550 -4.021 1.584 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.718 -5.030 0.128 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.333 -6.685 -0.331 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.393 -6.486 1.167 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.562 -6.530 -0.406 1.00 0.00 H new