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= 0.874 USER MOD Set 1.2: A 12 SER OG : rot -98:sc= 1.02 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0.693 USER MOD Set 2.2: A 4 SER OG : rot -93:sc= 0.125 USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.937 (180deg=0.214) USER MOD Single : A 3 LYS NZ :NH3+ -170:sc= -0.0339 (180deg=-0.184) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.259 -1.760 -0.466 1.00 0.00 N ATOM 2 CA CYS A 1 -1.434 -1.034 0.010 1.00 0.00 C ATOM 3 C CYS A 1 -2.504 -2.055 0.443 1.00 0.00 C ATOM 4 O CYS A 1 -2.469 -3.218 0.059 1.00 0.00 O ATOM 5 CB CYS A 1 -1.939 -0.094 -1.099 1.00 0.00 C ATOM 6 SG CYS A 1 -0.690 0.550 -2.241 1.00 0.00 S ATOM 0 H3 CYS A 1 0.227 -1.196 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.188 -0.415 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.692 -0.626 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.439 0.752 -0.628 1.00 0.00 H new ATOM 11 N THR A 2 -3.480 -1.612 1.233 1.00 0.00 N ATOM 12 CA THR A 2 -4.613 -2.408 1.688 1.00 0.00 C ATOM 13 C THR A 2 -5.735 -2.456 0.638 1.00 0.00 C ATOM 14 O THR A 2 -5.757 -1.676 -0.319 1.00 0.00 O ATOM 15 CB THR A 2 -5.231 -1.940 3.018 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.893 -0.713 2.840 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.230 -1.806 4.156 1.00 0.00 C ATOM 0 H THR A 2 -3.502 -0.655 1.585 1.00 0.00 H new ATOM 0 HA THR A 2 -4.185 -3.398 1.847 1.00 0.00 H new ATOM 0 HB THR A 2 -5.932 -2.723 3.307 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.284 -0.426 3.692 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.745 -1.472 5.057 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.761 -2.772 4.343 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.466 -1.078 3.884 1.00 0.00 H new ATOM 25 N LYS A 3 -6.688 -3.377 0.816 1.00 0.00 N ATOM 26 CA LYS A 3 -7.841 -3.566 -0.078 1.00 0.00 C ATOM 27 C LYS A 3 -8.942 -2.513 0.114 1.00 0.00 C ATOM 28 O LYS A 3 -10.120 -2.774 -0.110 1.00 0.00 O ATOM 29 CB LYS A 3 -8.377 -4.995 0.011 1.00 0.00 C ATOM 30 CG LYS A 3 -9.171 -5.376 -1.258 1.00 0.00 C ATOM 31 CD LYS A 3 -10.025 -6.638 -1.068 1.00 0.00 C ATOM 32 CE LYS A 3 -10.712 -7.037 -2.381 1.00 0.00 C ATOM 33 NZ LYS A 3 -11.586 -5.957 -2.900 1.00 0.00 N ATOM 0 H LYS A 3 -6.681 -4.027 1.602 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.476 -3.411 -1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.548 -5.689 0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.019 -5.091 0.887 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.817 -4.545 -1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.476 -5.534 -2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.397 -7.457 -0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.777 -6.461 -0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.955 -7.281 -3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.304 -7.938 -2.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.158 -6.322 -3.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.214 -5.624 -2.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.999 -5.167 -3.236 1.00 0.00 H new ATOM 47 N SER A 4 -8.544 -1.313 0.519 1.00 0.00 N ATOM 48 CA SER A 4 -9.441 -0.172 0.708 1.00 0.00 C ATOM 49 C SER A 4 -9.417 0.818 -0.469 1.00 0.00 C ATOM 50 O SER A 4 -8.601 0.677 -1.385 1.00 0.00 O ATOM 51 CB SER A 4 -9.092 0.539 2.016 1.00 0.00 C ATOM 52 OG SER A 4 -7.849 1.190 1.889 1.00 0.00 O ATOM 0 H SER A 4 -7.570 -1.098 0.730 1.00 0.00 H new ATOM 0 HA SER A 4 -10.458 -0.562 0.754 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.868 1.263 2.265 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.054 -0.181 2.833 1.00 0.00 H new ATOM 0 HG SER A 4 -7.135 0.595 2.199 1.00 0.00 H new ATOM 58 N ILE A 5 -10.306 1.808 -0.411 1.00 0.00 N ATOM 59 CA ILE A 5 -10.536 2.928 -1.332 1.00 0.00 C ATOM 60 C ILE A 5 -10.766 4.279 -0.613 1.00 0.00 C ATOM 61 O ILE A 5 -11.847 4.479 -0.054 1.00 0.00 O ATOM 62 CB ILE A 5 -11.668 2.618 -2.344 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.634 1.179 -2.898 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.622 3.636 -3.498 1.00 0.00 C ATOM 65 CD1 ILE A 5 -10.690 0.953 -4.089 1.00 0.00 C ATOM 0 H ILE A 5 -10.959 1.852 0.371 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.610 3.043 -1.895 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.607 2.704 -1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.343 0.505 -2.093 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.644 0.900 -3.199 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.419 3.417 -4.209 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.757 4.642 -3.101 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.658 3.571 -4.002 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.741 -0.090 -4.401 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.989 1.595 -4.918 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.669 1.194 -3.794 1.00 0.00 H new ATOM 77 N PRO A 6 -9.797 5.214 -0.598 1.00 0.00 N ATOM 78 CA PRO A 6 -8.469 5.124 -1.203 1.00 0.00 C ATOM 79 C PRO A 6 -7.459 4.146 -0.556 1.00 0.00 C ATOM 80 O PRO A 6 -7.303 4.259 0.659 1.00 0.00 O ATOM 81 CB PRO A 6 -7.926 6.558 -1.237 1.00 0.00 C ATOM 82 CG PRO A 6 -8.715 7.335 -0.185 1.00 0.00 C ATOM 83 CD PRO A 6 -9.968 6.501 0.070 1.00 0.00 C ATOM 0 HA PRO A 6 -8.589 4.679 -2.191 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.859 6.576 -1.016 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.054 7.000 -2.225 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.134 7.463 0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.971 8.332 -0.542 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.119 6.358 1.140 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.851 7.014 -0.311 1.00 0.00 H new ATOM 91 N PRO A 7 -6.777 3.200 -1.242 1.00 0.00 N ATOM 92 CA PRO A 7 -5.837 2.315 -0.552 1.00 0.00 C ATOM 93 C PRO A 7 -4.647 3.105 0.018 1.00 0.00 C ATOM 94 O PRO A 7 -4.225 4.097 -0.570 1.00 0.00 O ATOM 95 CB PRO A 7 -5.324 1.323 -1.602 1.00 0.00 C ATOM 96 CG PRO A 7 -5.717 1.912 -2.955 1.00 0.00 C ATOM 97 CD PRO A 7 -6.851 2.889 -2.670 1.00 0.00 C ATOM 0 HA PRO A 7 -6.331 1.815 0.281 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.244 1.199 -1.528 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.769 0.338 -1.460 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.872 2.419 -3.421 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.038 1.130 -3.643 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.746 3.793 -3.271 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.816 2.449 -2.923 1.00 0.00 H new ATOM 105 N ILE A 8 -4.097 2.665 1.152 1.00 0.00 N ATOM 106 CA ILE A 8 -2.933 3.306 1.788 1.00 0.00 C ATOM 107 C ILE A 8 -1.697 2.393 1.778 1.00 0.00 C ATOM 108 O ILE A 8 -1.786 1.275 2.270 1.00 0.00 O ATOM 109 CB ILE A 8 -3.292 3.871 3.179 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.531 4.785 3.072 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.108 4.612 3.829 1.00 0.00 C ATOM 112 CD1 ILE A 8 -4.720 5.688 4.295 1.00 0.00 C ATOM 0 H ILE A 8 -4.444 1.852 1.660 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.649 4.169 1.186 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.528 3.030 3.831 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.441 5.405 2.180 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.420 4.168 2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.408 4.992 4.806 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.270 3.925 3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.806 5.444 3.193 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.608 6.305 4.158 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.840 5.073 5.187 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.846 6.329 4.412 1.00 0.00 H new ATOM 124 N CYS A 9 -0.585 2.868 1.209 1.00 0.00 N ATOM 125 CA CYS A 9 0.724 2.229 0.992 1.00 0.00 C ATOM 126 C CYS A 9 1.924 2.629 1.884 1.00 0.00 C ATOM 127 O CYS A 9 2.087 3.813 2.164 1.00 0.00 O ATOM 128 CB CYS A 9 1.060 2.411 -0.498 1.00 0.00 C ATOM 129 SG CYS A 9 -0.282 2.449 -1.703 1.00 0.00 S ATOM 0 H CYS A 9 -0.576 3.821 0.846 1.00 0.00 H new ATOM 0 HA CYS A 9 0.590 1.194 1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.617 3.343 -0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.735 1.604 -0.783 1.00 0.00 H new ATOM 134 N THR A 10 2.787 1.716 2.331 1.00 0.00 N ATOM 135 CA THR A 10 3.976 2.023 3.129 1.00 0.00 C ATOM 136 C THR A 10 5.072 2.630 2.239 1.00 0.00 C ATOM 137 O THR A 10 5.008 2.545 1.015 1.00 0.00 O ATOM 138 CB THR A 10 4.452 0.801 3.930 1.00 0.00 C ATOM 139 OG1 THR A 10 4.624 -0.272 3.039 1.00 0.00 O ATOM 140 CG2 THR A 10 3.547 0.323 5.063 1.00 0.00 C ATOM 0 H THR A 10 2.677 0.719 2.144 1.00 0.00 H new ATOM 0 HA THR A 10 3.716 2.776 3.873 1.00 0.00 H new ATOM 0 HB THR A 10 5.370 1.132 4.416 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.930 -1.061 3.533 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.997 -0.544 5.547 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.424 1.123 5.793 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.573 0.048 4.659 1.00 0.00 H new ATOM 148 N LYS A 11 6.092 3.238 2.854 1.00 0.00 N ATOM 149 CA LYS A 11 7.229 3.849 2.151 1.00 0.00 C ATOM 150 C LYS A 11 8.320 2.829 1.815 1.00 0.00 C ATOM 151 O LYS A 11 9.506 3.158 1.810 1.00 0.00 O ATOM 152 CB LYS A 11 7.813 4.994 3.002 1.00 0.00 C ATOM 153 CG LYS A 11 6.709 5.580 3.894 1.00 0.00 C ATOM 154 CD LYS A 11 6.901 7.037 4.323 1.00 0.00 C ATOM 155 CE LYS A 11 7.908 7.155 5.480 1.00 0.00 C ATOM 156 NZ LYS A 11 7.732 8.390 6.287 1.00 0.00 N ATOM 0 H LYS A 11 6.153 3.322 3.869 1.00 0.00 H new ATOM 0 HA LYS A 11 6.858 4.245 1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.634 4.623 3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.224 5.770 2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.760 5.499 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.628 4.965 4.790 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.250 7.625 3.474 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.943 7.457 4.629 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.807 6.286 6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.920 7.134 5.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.439 8.410 7.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.856 9.224 5.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.778 8.402 6.700 1.00 0.00 H new ATOM 170 N SER A 12 7.881 1.610 1.525 1.00 0.00 N ATOM 171 CA SER A 12 8.655 0.432 1.126 1.00 0.00 C ATOM 172 C SER A 12 8.579 0.251 -0.407 1.00 0.00 C ATOM 173 O SER A 12 7.654 0.778 -1.029 1.00 0.00 O ATOM 174 CB SER A 12 8.143 -0.795 1.891 1.00 0.00 C ATOM 175 OG SER A 12 6.810 -1.076 1.518 1.00 0.00 O ATOM 0 H SER A 12 6.884 1.398 1.566 1.00 0.00 H new ATOM 0 HA SER A 12 9.707 0.562 1.381 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.777 -1.656 1.680 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.198 -0.614 2.964 1.00 0.00 H new ATOM 0 HG SER A 12 6.197 -0.694 2.180 1.00 0.00 H new ATOM 181 N ILE A 13 9.516 -0.486 -1.006 1.00 0.00 N ATOM 182 CA ILE A 13 9.648 -0.833 -2.425 1.00 0.00 C ATOM 183 C ILE A 13 9.631 -2.343 -2.786 1.00 0.00 C ATOM 184 O ILE A 13 10.553 -3.062 -2.409 1.00 0.00 O ATOM 185 CB ILE A 13 10.879 -0.165 -3.091 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.857 1.381 -3.025 1.00 0.00 C ATOM 187 CG2 ILE A 13 11.035 -0.610 -4.553 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.018 2.103 -4.371 1.00 0.00 C ATOM 0 H ILE A 13 10.274 -0.894 -0.459 1.00 0.00 H new ATOM 0 HA ILE A 13 8.723 -0.425 -2.833 1.00 0.00 H new ATOM 0 HB ILE A 13 11.736 -0.503 -2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.915 1.695 -2.575 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.654 1.710 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.907 -0.124 -4.990 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.165 -1.692 -4.592 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.144 -0.331 -5.115 1.00 0.00 H new ATOM 0 HD11 ILE A 13 10.989 3.181 -4.212 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.973 1.828 -4.819 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.207 1.813 -5.039 1.00 0.00 H new ATOM 200 N PRO A 14 8.610 -2.845 -3.492 1.00 0.00 N ATOM 201 CA PRO A 14 7.458 -2.101 -3.982 1.00 0.00 C ATOM 202 C PRO A 14 6.461 -1.773 -2.848 1.00 0.00 C ATOM 203 O PRO A 14 6.203 -2.676 -2.057 1.00 0.00 O ATOM 204 CB PRO A 14 6.878 -2.899 -5.152 1.00 0.00 C ATOM 205 CG PRO A 14 7.482 -4.301 -5.013 1.00 0.00 C ATOM 206 CD PRO A 14 8.501 -4.240 -3.872 1.00 0.00 C ATOM 0 HA PRO A 14 7.739 -1.114 -4.350 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.789 -2.932 -5.106 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.144 -2.448 -6.108 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.706 -5.035 -4.798 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.962 -4.608 -5.942 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.175 -4.848 -3.028 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.466 -4.631 -4.193 1.00 0.00 H new ATOM 214 N PRO A 15 5.877 -0.558 -2.723 1.00 0.00 N ATOM 215 CA PRO A 15 4.925 -0.281 -1.655 1.00 0.00 C ATOM 216 C PRO A 15 3.654 -1.126 -1.803 1.00 0.00 C ATOM 217 O PRO A 15 3.051 -1.194 -2.880 1.00 0.00 O ATOM 218 CB PRO A 15 4.531 1.193 -1.803 1.00 0.00 C ATOM 219 CG PRO A 15 5.007 1.611 -3.192 1.00 0.00 C ATOM 220 CD PRO A 15 6.099 0.617 -3.557 1.00 0.00 C ATOM 0 HA PRO A 15 5.376 -0.511 -0.690 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.453 1.322 -1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.998 1.803 -1.029 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.190 1.581 -3.913 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.390 2.632 -3.186 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.051 0.358 -4.615 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.087 1.041 -3.377 1.00 0.00 H new ATOM 228 N ILE A 16 3.242 -1.738 -0.704 1.00 0.00 N ATOM 229 CA ILE A 16 2.031 -2.540 -0.552 1.00 0.00 C ATOM 230 C ILE A 16 0.916 -1.741 0.143 1.00 0.00 C ATOM 231 O ILE A 16 1.136 -1.127 1.177 1.00 0.00 O ATOM 232 CB ILE A 16 2.336 -3.818 0.277 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.173 -4.874 -0.477 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.067 -4.392 0.924 1.00 0.00 C ATOM 235 CD1 ILE A 16 3.317 -6.252 0.179 1.00 0.00 C ATOM 0 H ILE A 16 3.777 -1.686 0.163 1.00 0.00 H new ATOM 0 HA ILE A 16 1.691 -2.819 -1.549 1.00 0.00 H new ATOM 0 HB ILE A 16 2.987 -3.499 1.091 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.731 -5.014 -1.464 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.172 -4.467 -0.630 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.322 -5.285 1.495 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.630 -3.648 1.590 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.348 -4.651 0.147 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.928 -6.895 -0.455 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.795 -6.143 1.153 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.331 -6.699 0.306 1.00 0.00 H new