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 77:sc= 0.278 USER MOD Set 1.2: A 12 SER OG : rot 171:sc= 0.25 USER MOD Set 2.1: A 2 THR OG1 : rot -178:sc= 1.1 USER MOD Set 2.2: A 4 SER OG : rot -93:sc= 1.07 USER MOD Single : A 1 CYS N :NH3+ 146:sc= 0.912 (180deg=0.208) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0293 (180deg=-0.254) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.242 -1.872 -0.229 1.00 0.00 N ATOM 2 CA CYS A 1 -1.438 -1.148 0.186 1.00 0.00 C ATOM 3 C CYS A 1 -2.530 -2.165 0.564 1.00 0.00 C ATOM 4 O CYS A 1 -2.484 -3.325 0.168 1.00 0.00 O ATOM 5 CB CYS A 1 -1.899 -0.220 -0.954 1.00 0.00 C ATOM 6 SG CYS A 1 -0.608 0.419 -2.045 1.00 0.00 S ATOM 0 H3 CYS A 1 0.244 -1.339 -0.978 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.227 -0.528 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.623 -0.761 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.423 0.628 -0.513 1.00 0.00 H new ATOM 11 N THR A 2 -3.540 -1.723 1.309 1.00 0.00 N ATOM 12 CA THR A 2 -4.692 -2.518 1.713 1.00 0.00 C ATOM 13 C THR A 2 -5.798 -2.505 0.644 1.00 0.00 C ATOM 14 O THR A 2 -5.787 -1.687 -0.282 1.00 0.00 O ATOM 15 CB THR A 2 -5.314 -2.101 3.057 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.911 -0.835 2.944 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.313 -2.066 4.206 1.00 0.00 C ATOM 0 H THR A 2 -3.578 -0.766 1.660 1.00 0.00 H new ATOM 0 HA THR A 2 -4.287 -3.523 1.833 1.00 0.00 H new ATOM 0 HB THR A 2 -6.056 -2.864 3.291 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.277 -0.567 3.813 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.821 -1.764 5.122 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.879 -3.057 4.341 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.522 -1.352 3.978 1.00 0.00 H new ATOM 25 N LYS A 3 -6.767 -3.417 0.769 1.00 0.00 N ATOM 26 CA LYS A 3 -7.889 -3.573 -0.169 1.00 0.00 C ATOM 27 C LYS A 3 -8.970 -2.492 -0.020 1.00 0.00 C ATOM 28 O LYS A 3 -10.149 -2.730 -0.267 1.00 0.00 O ATOM 29 CB LYS A 3 -8.473 -4.986 -0.094 1.00 0.00 C ATOM 30 CG LYS A 3 -7.364 -6.057 -0.167 1.00 0.00 C ATOM 31 CD LYS A 3 -7.930 -7.485 -0.199 1.00 0.00 C ATOM 32 CE LYS A 3 -6.808 -8.520 -0.352 1.00 0.00 C ATOM 33 NZ LYS A 3 -6.247 -8.922 0.961 1.00 0.00 N ATOM 0 H LYS A 3 -6.796 -4.083 1.541 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.478 -3.429 -1.168 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.032 -5.102 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.178 -5.134 -0.912 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.759 -5.889 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.703 -5.950 0.693 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.486 -7.680 0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.634 -7.582 -1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.193 -9.400 -0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.015 -8.107 -0.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.492 -9.622 0.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.857 -8.087 1.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.998 -9.339 1.546 1.00 0.00 H new ATOM 47 N SER A 4 -8.556 -1.299 0.384 1.00 0.00 N ATOM 48 CA SER A 4 -9.438 -0.136 0.542 1.00 0.00 C ATOM 49 C SER A 4 -9.363 0.842 -0.641 1.00 0.00 C ATOM 50 O SER A 4 -8.495 0.711 -1.509 1.00 0.00 O ATOM 51 CB SER A 4 -9.112 0.572 1.856 1.00 0.00 C ATOM 52 OG SER A 4 -7.717 0.683 2.006 1.00 0.00 O ATOM 0 H SER A 4 -7.583 -1.102 0.617 1.00 0.00 H new ATOM 0 HA SER A 4 -10.465 -0.502 0.563 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.568 1.562 1.869 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.534 0.016 2.693 1.00 0.00 H new ATOM 0 HG SER A 4 -7.382 -0.080 2.521 1.00 0.00 H new ATOM 58 N ILE A 5 -10.258 1.831 -0.633 1.00 0.00 N ATOM 59 CA ILE A 5 -10.429 2.962 -1.557 1.00 0.00 C ATOM 60 C ILE A 5 -10.738 4.298 -0.843 1.00 0.00 C ATOM 61 O ILE A 5 -11.863 4.476 -0.370 1.00 0.00 O ATOM 62 CB ILE A 5 -11.458 2.647 -2.671 1.00 0.00 C ATOM 63 CG1 ILE A 5 -10.948 1.641 -3.725 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.909 3.953 -3.349 1.00 0.00 C ATOM 65 CD1 ILE A 5 -11.330 0.172 -3.487 1.00 0.00 C ATOM 0 H ILE A 5 -10.962 1.866 0.104 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.461 3.102 -2.037 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.305 2.164 -2.183 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.328 1.942 -4.701 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.861 1.711 -3.771 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.633 3.726 -4.132 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.369 4.607 -2.609 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.045 4.452 -3.788 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.920 -0.445 -4.287 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.926 -0.159 -2.530 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.416 0.076 -3.475 1.00 0.00 H new ATOM 77 N PRO A 6 -9.787 5.252 -0.736 1.00 0.00 N ATOM 78 CA PRO A 6 -8.414 5.193 -1.231 1.00 0.00 C ATOM 79 C PRO A 6 -7.446 4.212 -0.525 1.00 0.00 C ATOM 80 O PRO A 6 -7.367 4.321 0.697 1.00 0.00 O ATOM 81 CB PRO A 6 -7.898 6.633 -1.124 1.00 0.00 C ATOM 82 CG PRO A 6 -8.732 7.300 -0.034 1.00 0.00 C ATOM 83 CD PRO A 6 -10.047 6.532 -0.083 1.00 0.00 C ATOM 0 HA PRO A 6 -8.439 4.788 -2.243 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.838 6.650 -0.869 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.006 7.157 -2.073 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.255 7.220 0.943 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.878 8.362 -0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.437 6.376 0.923 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.800 7.097 -0.633 1.00 0.00 H new ATOM 91 N PRO A 7 -6.696 3.291 -1.173 1.00 0.00 N ATOM 92 CA PRO A 7 -5.788 2.418 -0.430 1.00 0.00 C ATOM 93 C PRO A 7 -4.660 3.226 0.232 1.00 0.00 C ATOM 94 O PRO A 7 -4.342 4.324 -0.219 1.00 0.00 O ATOM 95 CB PRO A 7 -5.171 1.453 -1.450 1.00 0.00 C ATOM 96 CG PRO A 7 -5.471 2.071 -2.814 1.00 0.00 C ATOM 97 CD PRO A 7 -6.656 3.009 -2.607 1.00 0.00 C ATOM 0 HA PRO A 7 -6.333 1.896 0.356 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.098 1.347 -1.293 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.606 0.457 -1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.606 2.615 -3.193 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.709 1.300 -3.547 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.533 3.927 -3.183 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.584 2.545 -2.940 1.00 0.00 H new ATOM 105 N ILE A 8 -4.046 2.687 1.286 1.00 0.00 N ATOM 106 CA ILE A 8 -2.923 3.334 1.988 1.00 0.00 C ATOM 107 C ILE A 8 -1.671 2.445 2.010 1.00 0.00 C ATOM 108 O ILE A 8 -1.722 1.369 2.592 1.00 0.00 O ATOM 109 CB ILE A 8 -3.357 3.877 3.367 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.602 4.775 3.211 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.217 4.641 4.068 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.013 5.450 4.523 1.00 0.00 C ATOM 0 H ILE A 8 -4.311 1.785 1.683 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.622 4.214 1.419 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.608 3.025 3.999 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.401 5.540 2.461 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.433 4.175 2.840 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.564 5.006 5.035 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.368 3.973 4.216 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.911 5.485 3.450 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.894 6.069 4.353 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.243 4.688 5.268 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.195 6.074 4.883 1.00 0.00 H new ATOM 124 N CYS A 9 -0.593 2.888 1.356 1.00 0.00 N ATOM 125 CA CYS A 9 0.713 2.249 1.130 1.00 0.00 C ATOM 126 C CYS A 9 1.926 2.674 1.988 1.00 0.00 C ATOM 127 O CYS A 9 2.137 3.871 2.163 1.00 0.00 O ATOM 128 CB CYS A 9 1.030 2.418 -0.367 1.00 0.00 C ATOM 129 SG CYS A 9 -0.321 2.364 -1.566 1.00 0.00 S ATOM 0 H CYS A 9 -0.615 3.810 0.921 1.00 0.00 H new ATOM 0 HA CYS A 9 0.583 1.219 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.539 3.374 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.743 1.641 -0.641 1.00 0.00 H new ATOM 134 N THR A 10 2.759 1.771 2.504 1.00 0.00 N ATOM 135 CA THR A 10 3.966 2.102 3.271 1.00 0.00 C ATOM 136 C THR A 10 5.072 2.599 2.329 1.00 0.00 C ATOM 137 O THR A 10 5.021 2.372 1.122 1.00 0.00 O ATOM 138 CB THR A 10 4.391 0.947 4.191 1.00 0.00 C ATOM 139 OG1 THR A 10 4.065 -0.264 3.561 1.00 0.00 O ATOM 140 CG2 THR A 10 3.784 0.931 5.593 1.00 0.00 C ATOM 0 H THR A 10 2.613 0.767 2.400 1.00 0.00 H new ATOM 0 HA THR A 10 3.746 2.927 3.949 1.00 0.00 H new ATOM 0 HB THR A 10 5.461 1.091 4.344 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.718 -0.451 2.855 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.161 0.069 6.143 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.058 1.846 6.119 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.698 0.867 5.519 1.00 0.00 H new ATOM 148 N LYS A 11 6.071 3.297 2.874 1.00 0.00 N ATOM 149 CA LYS A 11 7.180 3.886 2.104 1.00 0.00 C ATOM 150 C LYS A 11 8.250 2.857 1.748 1.00 0.00 C ATOM 151 O LYS A 11 9.444 3.156 1.783 1.00 0.00 O ATOM 152 CB LYS A 11 7.792 5.046 2.913 1.00 0.00 C ATOM 153 CG LYS A 11 8.280 6.149 1.962 1.00 0.00 C ATOM 154 CD LYS A 11 9.321 7.105 2.546 1.00 0.00 C ATOM 155 CE LYS A 11 8.661 8.135 3.483 1.00 0.00 C ATOM 156 NZ LYS A 11 7.780 9.093 2.769 1.00 0.00 N ATOM 0 H LYS A 11 6.137 3.474 3.876 1.00 0.00 H new ATOM 0 HA LYS A 11 6.780 4.258 1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.051 5.450 3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.623 4.681 3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.701 5.679 1.073 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.418 6.732 1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.073 6.538 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.839 7.622 1.738 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.078 7.608 4.238 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.438 8.689 4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.598 9.917 3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.245 9.406 1.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.879 8.629 2.536 1.00 0.00 H new ATOM 170 N SER A 12 7.789 1.667 1.384 1.00 0.00 N ATOM 171 CA SER A 12 8.539 0.496 0.926 1.00 0.00 C ATOM 172 C SER A 12 8.478 0.407 -0.616 1.00 0.00 C ATOM 173 O SER A 12 7.609 1.037 -1.221 1.00 0.00 O ATOM 174 CB SER A 12 7.989 -0.759 1.614 1.00 0.00 C ATOM 175 OG SER A 12 6.600 -0.622 1.832 1.00 0.00 O ATOM 0 H SER A 12 6.787 1.476 1.402 1.00 0.00 H new ATOM 0 HA SER A 12 9.591 0.584 1.199 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.184 -1.636 0.997 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.501 -0.917 2.564 1.00 0.00 H new ATOM 0 HG SER A 12 6.231 -1.477 2.136 1.00 0.00 H new ATOM 181 N ILE A 13 9.376 -0.353 -1.244 1.00 0.00 N ATOM 182 CA ILE A 13 9.521 -0.611 -2.686 1.00 0.00 C ATOM 183 C ILE A 13 9.744 -2.082 -3.118 1.00 0.00 C ATOM 184 O ILE A 13 10.810 -2.636 -2.867 1.00 0.00 O ATOM 185 CB ILE A 13 10.570 0.312 -3.353 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.092 1.776 -3.522 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.994 -0.217 -4.733 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.126 2.729 -4.136 1.00 0.00 C ATOM 0 H ILE A 13 10.088 -0.852 -0.711 1.00 0.00 H new ATOM 0 HA ILE A 13 8.526 -0.366 -3.058 1.00 0.00 H new ATOM 0 HB ILE A 13 11.417 0.306 -2.667 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.199 1.781 -4.147 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.799 2.162 -2.545 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.731 0.457 -5.170 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.430 -1.210 -4.624 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.122 -0.273 -5.385 1.00 0.00 H new ATOM 0 HD11 ILE A 13 10.699 3.729 -4.214 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.012 2.761 -3.502 1.00 0.00 H new ATOM 0 HD13 ILE A 13 11.403 2.375 -5.129 1.00 0.00 H new ATOM 200 N PRO A 14 8.768 -2.738 -3.763 1.00 0.00 N ATOM 201 CA PRO A 14 7.466 -2.195 -4.134 1.00 0.00 C ATOM 202 C PRO A 14 6.579 -1.929 -2.898 1.00 0.00 C ATOM 203 O PRO A 14 6.511 -2.824 -2.056 1.00 0.00 O ATOM 204 CB PRO A 14 6.880 -3.160 -5.166 1.00 0.00 C ATOM 205 CG PRO A 14 7.580 -4.490 -4.872 1.00 0.00 C ATOM 206 CD PRO A 14 8.903 -4.118 -4.199 1.00 0.00 C ATOM 0 HA PRO A 14 7.543 -1.206 -4.586 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.798 -3.247 -5.062 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.076 -2.823 -6.184 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.972 -5.118 -4.221 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.751 -5.054 -5.789 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.106 -4.774 -3.353 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.736 -4.226 -4.894 1.00 0.00 H new ATOM 214 N PRO A 15 5.883 -0.780 -2.735 1.00 0.00 N ATOM 215 CA PRO A 15 5.001 -0.582 -1.591 1.00 0.00 C ATOM 216 C PRO A 15 3.817 -1.558 -1.621 1.00 0.00 C ATOM 217 O PRO A 15 3.460 -2.101 -2.672 1.00 0.00 O ATOM 218 CB PRO A 15 4.468 0.851 -1.692 1.00 0.00 C ATOM 219 CG PRO A 15 4.726 1.273 -3.136 1.00 0.00 C ATOM 220 CD PRO A 15 5.862 0.380 -3.617 1.00 0.00 C ATOM 0 HA PRO A 15 5.549 -0.756 -0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.405 0.894 -1.453 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.979 1.511 -0.991 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.835 1.141 -3.750 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.001 2.326 -3.195 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.705 0.077 -4.652 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.813 0.911 -3.582 1.00 0.00 H new ATOM 228 N ILE A 16 3.215 -1.767 -0.459 1.00 0.00 N ATOM 229 CA ILE A 16 2.058 -2.626 -0.217 1.00 0.00 C ATOM 230 C ILE A 16 0.907 -1.842 0.430 1.00 0.00 C ATOM 231 O ILE A 16 1.076 -1.223 1.471 1.00 0.00 O ATOM 232 CB ILE A 16 2.460 -3.822 0.689 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.805 -4.478 0.304 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.316 -4.838 0.828 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.627 -5.113 1.432 1.00 0.00 C ATOM 0 H ILE A 16 3.540 -1.314 0.395 1.00 0.00 H new ATOM 0 HA ILE A 16 1.713 -3.003 -1.180 1.00 0.00 H new ATOM 0 HB ILE A 16 2.637 -3.401 1.679 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.604 -5.248 -0.441 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.423 -3.721 -0.179 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.635 -5.660 1.469 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.447 -4.350 1.270 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.053 -5.226 -0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.544 -5.535 1.021 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.877 -4.353 2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.045 -5.903 1.906 1.00 0.00 H new