USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 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 Single : A 1 GLY N :NH3+ 165:sc= -1.41 (180deg=-1.99) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0195 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.264 -0.779 2.406 1.00 0.00 N ATOM 2 CA GLY A 1 -12.796 -2.084 2.160 1.00 0.00 C ATOM 3 C GLY A 1 -12.319 -2.689 0.850 1.00 0.00 C ATOM 4 O GLY A 1 -12.739 -3.784 0.477 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.808 -0.320 3.164 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.268 -0.859 2.694 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.329 -0.208 1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.515 -2.744 2.981 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.885 -2.030 2.152 1.00 0.00 H new ATOM 8 N ASP A 2 -11.468 -1.986 0.137 1.00 0.00 N ATOM 9 CA ASP A 2 -10.897 -2.511 -1.104 1.00 0.00 C ATOM 10 C ASP A 2 -9.414 -2.561 -0.891 1.00 0.00 C ATOM 11 O ASP A 2 -8.869 -1.688 -0.197 1.00 0.00 O ATOM 12 CB ASP A 2 -11.223 -1.597 -2.303 1.00 0.00 C ATOM 13 CG ASP A 2 -10.873 -2.221 -3.660 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.724 -2.131 -4.121 1.00 0.00 O ATOM 15 OD2 ASP A 2 -11.771 -2.819 -4.301 1.00 0.00 O ATOM 0 H ASP A 2 -11.150 -1.049 0.386 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.312 -3.493 -1.332 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.286 -1.354 -2.287 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.680 -0.658 -2.193 1.00 0.00 H new ATOM 20 N CYS A 3 -8.737 -3.544 -1.399 1.00 0.00 N ATOM 21 CA CYS A 3 -7.339 -3.597 -1.113 1.00 0.00 C ATOM 22 C CYS A 3 -6.533 -3.392 -2.333 1.00 0.00 C ATOM 23 O CYS A 3 -6.936 -3.736 -3.441 1.00 0.00 O ATOM 24 CB CYS A 3 -6.919 -4.852 -0.401 1.00 0.00 C ATOM 25 SG CYS A 3 -5.434 -4.682 0.658 1.00 0.00 S ATOM 0 H CYS A 3 -9.109 -4.289 -1.988 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.147 -2.775 -0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.749 -5.197 0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.730 -5.627 -1.144 1.00 0.00 H new ATOM 30 N ARG A 4 -5.397 -2.853 -2.118 1.00 0.00 N ATOM 31 CA ARG A 4 -4.499 -2.466 -3.192 1.00 0.00 C ATOM 32 C ARG A 4 -3.103 -2.920 -2.823 1.00 0.00 C ATOM 33 O ARG A 4 -2.675 -2.736 -1.690 1.00 0.00 O ATOM 34 CB ARG A 4 -4.446 -0.920 -3.384 1.00 0.00 C ATOM 35 CG ARG A 4 -5.785 -0.157 -3.387 1.00 0.00 C ATOM 36 CD ARG A 4 -6.807 -0.715 -4.366 1.00 0.00 C ATOM 37 NE ARG A 4 -6.340 -0.772 -5.753 1.00 0.00 N ATOM 38 CZ ARG A 4 -7.050 -1.319 -6.746 1.00 0.00 C ATOM 39 NH1 ARG A 4 -8.270 -1.823 -6.496 1.00 0.00 N ATOM 40 NH2 ARG A 4 -6.549 -1.367 -7.980 1.00 0.00 N ATOM 0 H ARG A 4 -5.036 -2.655 -1.185 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.861 -2.922 -4.113 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.824 -0.504 -2.592 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.940 -0.715 -4.328 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.208 -0.180 -2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.596 0.889 -3.630 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.088 -1.719 -4.048 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.708 -0.103 -4.322 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.427 -0.374 -5.973 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.652 -1.788 -5.551 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.814 -2.241 -7.251 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.622 -0.986 -8.169 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.093 -1.785 -8.735 1.00 0.00 H new ATOM 54 N CYS A 5 -2.397 -3.500 -3.732 1.00 0.00 N ATOM 55 CA CYS A 5 -1.042 -3.876 -3.443 1.00 0.00 C ATOM 56 C CYS A 5 -0.103 -3.052 -4.252 1.00 0.00 C ATOM 57 O CYS A 5 -0.362 -2.760 -5.422 1.00 0.00 O ATOM 58 CB CYS A 5 -0.772 -5.350 -3.662 1.00 0.00 C ATOM 59 SG CYS A 5 -1.827 -6.478 -2.685 1.00 0.00 S ATOM 0 H CYS A 5 -2.723 -3.725 -4.672 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.881 -3.688 -2.381 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.906 -5.576 -4.720 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.272 -5.553 -3.422 1.00 0.00 H new ATOM 64 N LEU A 6 0.961 -2.661 -3.637 1.00 0.00 N ATOM 65 CA LEU A 6 1.951 -1.838 -4.286 1.00 0.00 C ATOM 66 C LEU A 6 3.284 -2.023 -3.606 1.00 0.00 C ATOM 67 O LEU A 6 3.349 -2.355 -2.413 1.00 0.00 O ATOM 68 CB LEU A 6 1.551 -0.327 -4.278 1.00 0.00 C ATOM 69 CG LEU A 6 1.582 0.447 -2.928 1.00 0.00 C ATOM 70 CD1 LEU A 6 1.250 1.909 -3.161 1.00 0.00 C ATOM 71 CD2 LEU A 6 0.611 -0.132 -1.907 1.00 0.00 C ATOM 0 H LEU A 6 1.179 -2.898 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 6 2.018 -2.152 -5.328 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.211 0.193 -4.973 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.541 -0.250 -4.680 1.00 0.00 H new ATOM 0 HG LEU A 6 2.590 0.348 -2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.274 2.443 -2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.982 2.345 -3.841 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.255 1.991 -3.598 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.670 0.442 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.404 -0.082 -2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.871 -1.171 -1.706 1.00 0.00 H new ATOM 83 N CYS A 7 4.329 -1.864 -4.332 1.00 0.00 N ATOM 84 CA CYS A 7 5.623 -1.929 -3.746 1.00 0.00 C ATOM 85 C CYS A 7 6.219 -0.547 -3.756 1.00 0.00 C ATOM 86 O CYS A 7 5.962 0.251 -4.672 1.00 0.00 O ATOM 87 CB CYS A 7 6.529 -2.928 -4.454 1.00 0.00 C ATOM 88 SG CYS A 7 5.785 -4.591 -4.713 1.00 0.00 S ATOM 0 H CYS A 7 4.317 -1.687 -5.336 1.00 0.00 H new ATOM 0 HA CYS A 7 5.529 -2.287 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.813 -2.517 -5.423 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.445 -3.041 -3.875 1.00 0.00 H new ATOM 93 N ARG A 8 6.983 -0.260 -2.757 1.00 0.00 N ATOM 94 CA ARG A 8 7.566 1.035 -2.555 1.00 0.00 C ATOM 95 C ARG A 8 8.893 0.894 -1.841 1.00 0.00 C ATOM 96 O ARG A 8 8.981 0.217 -0.817 1.00 0.00 O ATOM 97 CB ARG A 8 6.585 1.941 -1.777 1.00 0.00 C ATOM 98 CG ARG A 8 6.048 1.328 -0.482 1.00 0.00 C ATOM 99 CD ARG A 8 4.913 2.154 0.112 1.00 0.00 C ATOM 100 NE ARG A 8 5.337 3.475 0.606 1.00 0.00 N ATOM 101 CZ ARG A 8 4.542 4.559 0.680 1.00 0.00 C ATOM 102 NH1 ARG A 8 3.382 4.586 0.022 1.00 0.00 N ATOM 103 NH2 ARG A 8 4.947 5.632 1.344 1.00 0.00 N ATOM 0 H ARG A 8 7.230 -0.936 -2.034 1.00 0.00 H new ATOM 0 HA ARG A 8 7.756 1.508 -3.518 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.087 2.879 -1.540 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.743 2.185 -2.425 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.695 0.316 -0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.857 1.248 0.244 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.140 2.290 -0.644 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.461 1.597 0.933 1.00 0.00 H new ATOM 0 HE ARG A 8 6.304 3.576 0.915 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.095 3.784 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.782 5.409 0.080 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.860 5.636 1.798 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.346 6.454 1.401 1.00 0.00 H new ATOM 117 N ARG A 9 9.934 1.461 -2.441 1.00 0.00 N ATOM 118 CA ARG A 9 11.303 1.459 -1.901 1.00 0.00 C ATOM 119 C ARG A 9 11.845 0.007 -1.812 1.00 0.00 C ATOM 120 O ARG A 9 12.738 -0.313 -1.029 1.00 0.00 O ATOM 121 CB ARG A 9 11.359 2.179 -0.529 1.00 0.00 C ATOM 122 CG ARG A 9 12.768 2.446 -0.004 1.00 0.00 C ATOM 123 CD ARG A 9 12.745 2.989 1.410 1.00 0.00 C ATOM 124 NE ARG A 9 12.119 2.051 2.354 1.00 0.00 N ATOM 125 CZ ARG A 9 11.202 2.394 3.278 1.00 0.00 C ATOM 126 NH1 ARG A 9 10.801 3.659 3.389 1.00 0.00 N ATOM 127 NH2 ARG A 9 10.697 1.471 4.091 1.00 0.00 N ATOM 0 H ARG A 9 9.856 1.946 -3.335 1.00 0.00 H new ATOM 0 HA ARG A 9 11.948 2.015 -2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.831 3.129 -0.611 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.821 1.577 0.204 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.347 1.523 -0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.272 3.157 -0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.764 3.201 1.733 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.203 3.934 1.426 1.00 0.00 H new ATOM 0 HE ARG A 9 12.399 1.072 2.305 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.189 4.373 2.772 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.106 3.914 4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.004 0.501 4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.002 1.733 4.791 1.00 0.00 H new ATOM 141 N GLY A 10 11.292 -0.857 -2.619 1.00 0.00 N ATOM 142 CA GLY A 10 11.724 -2.231 -2.640 1.00 0.00 C ATOM 143 C GLY A 10 10.969 -3.091 -1.649 1.00 0.00 C ATOM 144 O GLY A 10 11.279 -4.275 -1.479 1.00 0.00 O ATOM 0 H GLY A 10 10.540 -0.635 -3.272 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.590 -2.635 -3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.790 -2.277 -2.418 1.00 0.00 H new ATOM 148 N VAL A 11 9.996 -2.514 -0.983 1.00 0.00 N ATOM 149 CA VAL A 11 9.203 -3.245 -0.016 1.00 0.00 C ATOM 150 C VAL A 11 7.782 -3.352 -0.545 1.00 0.00 C ATOM 151 O VAL A 11 7.197 -2.349 -0.950 1.00 0.00 O ATOM 152 CB VAL A 11 9.193 -2.532 1.373 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.408 -3.339 2.399 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.614 -2.280 1.867 1.00 0.00 C ATOM 0 H VAL A 11 9.732 -1.535 -1.093 1.00 0.00 H new ATOM 0 HA VAL A 11 9.640 -4.234 0.124 1.00 0.00 H new ATOM 0 HB VAL A 11 8.698 -1.569 1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.418 -2.818 3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.379 -3.455 2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.865 -4.322 2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.579 -1.782 2.836 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.139 -3.230 1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.141 -1.647 1.153 1.00 0.00 H new ATOM 164 N CYS A 12 7.247 -4.541 -0.575 1.00 0.00 N ATOM 165 CA CYS A 12 5.900 -4.731 -1.062 1.00 0.00 C ATOM 166 C CYS A 12 4.922 -4.830 0.069 1.00 0.00 C ATOM 167 O CYS A 12 5.127 -5.575 1.038 1.00 0.00 O ATOM 168 CB CYS A 12 5.794 -5.933 -1.982 1.00 0.00 C ATOM 169 SG CYS A 12 6.837 -5.814 -3.476 1.00 0.00 S ATOM 0 H CYS A 12 7.717 -5.393 -0.270 1.00 0.00 H new ATOM 0 HA CYS A 12 5.646 -3.850 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.072 -6.829 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.754 -6.056 -2.285 1.00 0.00 H new ATOM 174 N ARG A 13 3.879 -4.064 -0.030 1.00 0.00 N ATOM 175 CA ARG A 13 2.863 -4.027 0.970 1.00 0.00 C ATOM 176 C ARG A 13 1.499 -3.951 0.318 1.00 0.00 C ATOM 177 O ARG A 13 1.336 -3.343 -0.743 1.00 0.00 O ATOM 178 CB ARG A 13 3.090 -2.827 1.929 1.00 0.00 C ATOM 179 CG ARG A 13 1.927 -2.562 2.873 1.00 0.00 C ATOM 180 CD ARG A 13 2.232 -1.489 3.910 1.00 0.00 C ATOM 181 NE ARG A 13 3.193 -1.950 4.924 1.00 0.00 N ATOM 182 CZ ARG A 13 3.202 -1.546 6.206 1.00 0.00 C ATOM 183 NH1 ARG A 13 2.422 -0.535 6.602 1.00 0.00 N ATOM 184 NH2 ARG A 13 4.023 -2.133 7.077 1.00 0.00 N ATOM 0 H ARG A 13 3.710 -3.440 -0.819 1.00 0.00 H new ATOM 0 HA ARG A 13 2.912 -4.942 1.560 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.988 -3.011 2.518 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.275 -1.931 1.336 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.056 -2.260 2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.663 -3.488 3.384 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.630 -0.606 3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.307 -1.187 4.400 1.00 0.00 H new ATOM 0 HE ARG A 13 3.902 -2.623 4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.815 -0.065 5.930 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.434 -0.233 7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.640 -2.885 6.769 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.034 -1.830 8.051 1.00 0.00 H new ATOM 198 N CYS A 14 0.549 -4.599 0.903 1.00 0.00 N ATOM 199 CA CYS A 14 -0.792 -4.482 0.447 1.00 0.00 C ATOM 200 C CYS A 14 -1.543 -3.615 1.411 1.00 0.00 C ATOM 201 O CYS A 14 -1.657 -3.944 2.586 1.00 0.00 O ATOM 202 CB CYS A 14 -1.468 -5.845 0.266 1.00 0.00 C ATOM 203 SG CYS A 14 -0.711 -6.886 -1.035 1.00 0.00 S ATOM 0 H CYS A 14 0.679 -5.219 1.703 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.793 -4.023 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.435 -6.384 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.519 -5.688 0.025 1.00 0.00 H new ATOM 208 N ILE A 15 -2.013 -2.502 0.937 1.00 0.00 N ATOM 209 CA ILE A 15 -2.721 -1.587 1.781 1.00 0.00 C ATOM 210 C ILE A 15 -4.197 -1.674 1.487 1.00 0.00 C ATOM 211 O ILE A 15 -4.640 -1.533 0.335 1.00 0.00 O ATOM 212 CB ILE A 15 -2.203 -0.112 1.677 1.00 0.00 C ATOM 213 CG1 ILE A 15 -3.014 0.805 2.616 1.00 0.00 C ATOM 214 CG2 ILE A 15 -2.238 0.406 0.235 1.00 0.00 C ATOM 215 CD1 ILE A 15 -2.535 2.236 2.659 1.00 0.00 C ATOM 0 H ILE A 15 -1.919 -2.204 -0.034 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.534 -1.884 2.813 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.160 -0.101 1.993 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.058 0.794 2.302 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.980 0.393 3.625 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.871 1.432 0.208 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.606 -0.222 -0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.262 0.377 -0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.161 2.809 3.343 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.501 2.263 3.004 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.596 2.670 1.661 1.00 0.00 H new ATOM 227 N CYS A 16 -4.951 -1.956 2.484 1.00 0.00 N ATOM 228 CA CYS A 16 -6.350 -2.068 2.304 1.00 0.00 C ATOM 229 C CYS A 16 -6.999 -0.782 2.760 1.00 0.00 C ATOM 230 O CYS A 16 -6.646 -0.243 3.812 1.00 0.00 O ATOM 231 CB CYS A 16 -6.904 -3.291 3.039 1.00 0.00 C ATOM 232 SG CYS A 16 -6.132 -4.907 2.569 1.00 0.00 S ATOM 0 H CYS A 16 -4.622 -2.114 3.436 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.579 -2.220 1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.773 -3.142 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.977 -3.351 2.855 1.00 0.00 H new ATOM 237 N THR A 17 -7.879 -0.241 1.968 1.00 0.00 N ATOM 238 CA THR A 17 -8.500 0.997 2.317 1.00 0.00 C ATOM 239 C THR A 17 -9.945 1.004 1.875 1.00 0.00 C ATOM 240 O THR A 17 -10.270 0.622 0.752 1.00 0.00 O ATOM 241 CB THR A 17 -7.791 2.169 1.655 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.366 2.070 1.875 1.00 0.00 O ATOM 243 CG2 THR A 17 -8.282 3.488 2.220 1.00 0.00 C ATOM 0 H THR A 17 -8.180 -0.639 1.078 1.00 0.00 H new ATOM 0 HA THR A 17 -8.438 1.099 3.400 1.00 0.00 H new ATOM 0 HB THR A 17 -8.009 2.135 0.588 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.915 2.827 1.445 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.760 4.310 1.731 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.354 3.583 2.044 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.086 3.520 3.292 1.00 0.00 H new