USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot 86:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 0.162 8.212 -7.316 1.00 0.00 N ATOM 49 CA PRO A 4 1.353 8.062 -6.496 1.00 0.00 C ATOM 50 C PRO A 4 1.010 7.799 -5.036 1.00 0.00 C ATOM 51 O PRO A 4 1.881 7.457 -4.240 1.00 0.00 O ATOM 52 CB PRO A 4 2.036 9.409 -6.658 1.00 0.00 C ATOM 53 CG PRO A 4 0.906 10.366 -6.766 1.00 0.00 C ATOM 54 CD PRO A 4 -0.221 9.629 -7.450 1.00 0.00 C ATOM 0 HA PRO A 4 1.970 7.214 -6.795 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.675 9.639 -5.806 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.668 9.433 -7.546 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.598 10.715 -5.780 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.197 11.246 -7.339 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.180 9.832 -6.974 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.316 9.922 -8.496 1.00 0.00 H new ATOM 62 N VAL A 5 -0.271 7.935 -4.696 1.00 0.00 N ATOM 63 CA VAL A 5 -0.731 7.686 -3.334 1.00 0.00 C ATOM 64 C VAL A 5 -0.979 6.201 -3.159 1.00 0.00 C ATOM 65 O VAL A 5 -0.696 5.618 -2.113 1.00 0.00 O ATOM 66 CB VAL A 5 -2.026 8.459 -3.019 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.365 8.354 -1.541 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.894 9.915 -3.442 1.00 0.00 C ATOM 0 H VAL A 5 -1.006 8.216 -5.345 1.00 0.00 H new ATOM 0 HA VAL A 5 0.041 8.031 -2.646 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.842 8.012 -3.587 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.283 8.906 -1.338 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.505 7.307 -1.273 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.551 8.774 -0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.818 10.446 -3.212 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.066 10.377 -2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.703 9.967 -4.514 1.00 0.00 H new ATOM 78 N LEU A 6 -1.491 5.601 -4.224 1.00 0.00 N ATOM 79 CA LEU A 6 -1.776 4.179 -4.260 1.00 0.00 C ATOM 80 C LEU A 6 -0.520 3.381 -3.914 1.00 0.00 C ATOM 81 O LEU A 6 -0.601 2.276 -3.379 1.00 0.00 O ATOM 82 CB LEU A 6 -2.287 3.819 -5.658 1.00 0.00 C ATOM 83 CG LEU A 6 -2.144 2.349 -6.075 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.477 1.627 -5.950 1.00 0.00 C ATOM 85 CD2 LEU A 6 -1.616 2.250 -7.498 1.00 0.00 C ATOM 0 H LEU A 6 -1.720 6.091 -5.089 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.539 3.931 -3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.341 4.091 -5.718 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.757 4.434 -6.385 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.429 1.869 -5.407 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.356 0.586 -6.250 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.818 1.670 -4.916 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.213 2.107 -6.595 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.520 1.201 -7.778 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.308 2.746 -8.178 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.640 2.732 -7.558 1.00 0.00 H new ATOM 97 N GLY A 7 0.638 3.957 -4.220 1.00 0.00 N ATOM 98 CA GLY A 7 1.895 3.299 -3.933 1.00 0.00 C ATOM 99 C GLY A 7 2.272 3.417 -2.471 1.00 0.00 C ATOM 100 O GLY A 7 2.779 2.471 -1.872 1.00 0.00 O ATOM 0 H GLY A 7 0.726 4.871 -4.663 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.825 2.246 -4.206 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.682 3.736 -4.548 1.00 0.00 H new ATOM 104 N LEU A 8 2.008 4.587 -1.902 1.00 0.00 N ATOM 105 CA LEU A 8 2.303 4.854 -0.496 1.00 0.00 C ATOM 106 C LEU A 8 1.264 4.197 0.401 1.00 0.00 C ATOM 107 O LEU A 8 1.565 3.747 1.507 1.00 0.00 O ATOM 108 CB LEU A 8 2.316 6.362 -0.224 1.00 0.00 C ATOM 109 CG LEU A 8 2.544 7.243 -1.446 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.525 8.713 -1.058 1.00 0.00 C ATOM 111 CD2 LEU A 8 3.856 6.882 -2.128 1.00 0.00 C ATOM 0 H LEU A 8 1.587 5.373 -2.396 1.00 0.00 H new ATOM 0 HA LEU A 8 3.287 4.439 -0.277 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.366 6.640 0.232 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.095 6.576 0.508 1.00 0.00 H new ATOM 0 HG LEU A 8 1.733 7.067 -2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.690 9.325 -1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.558 8.961 -0.620 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.314 8.908 -0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.002 7.522 -2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.681 7.026 -1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.827 5.839 -2.445 1.00 0.00 H new ATOM 123 N VAL A 9 0.039 4.150 -0.099 1.00 0.00 N ATOM 124 CA VAL A 9 -1.077 3.563 0.620 1.00 0.00 C ATOM 125 C VAL A 9 -0.992 2.050 0.534 1.00 0.00 C ATOM 126 O VAL A 9 -1.022 1.351 1.545 1.00 0.00 O ATOM 127 CB VAL A 9 -2.422 4.094 0.058 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.186 3.034 -0.731 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.285 4.648 1.182 1.00 0.00 C ATOM 0 H VAL A 9 -0.208 4.519 -1.017 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.029 3.850 1.670 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.182 4.897 -0.639 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.119 3.458 -1.102 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.580 2.700 -1.573 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.405 2.186 -0.083 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.225 5.017 0.771 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.490 3.859 1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.759 5.466 1.675 1.00 0.00 H new ATOM 139 N GLY A 10 -0.825 1.560 -0.687 1.00 0.00 N ATOM 140 CA GLY A 10 -0.676 0.142 -0.899 1.00 0.00 C ATOM 141 C GLY A 10 0.633 -0.331 -0.320 1.00 0.00 C ATOM 142 O GLY A 10 0.804 -1.512 -0.021 1.00 0.00 O ATOM 0 H GLY A 10 -0.791 2.126 -1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.504 -0.393 -0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.713 -0.081 -1.965 1.00 0.00 H new ATOM 146 N SER A 11 1.562 0.611 -0.137 1.00 0.00 N ATOM 147 CA SER A 11 2.858 0.282 0.439 1.00 0.00 C ATOM 148 C SER A 11 2.664 -0.203 1.868 1.00 0.00 C ATOM 149 O SER A 11 3.147 -1.269 2.250 1.00 0.00 O ATOM 150 CB SER A 11 3.786 1.498 0.420 1.00 0.00 C ATOM 151 OG SER A 11 4.692 1.432 -0.668 1.00 0.00 O ATOM 0 H SER A 11 1.439 1.595 -0.378 1.00 0.00 H new ATOM 0 HA SER A 11 3.319 -0.506 -0.157 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.194 2.410 0.349 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.341 1.550 1.357 1.00 0.00 H new ATOM 0 HG SER A 11 4.272 1.813 -1.467 1.00 0.00 H new ATOM 157 N ALA A 12 1.933 0.587 2.645 1.00 0.00 N ATOM 158 CA ALA A 12 1.644 0.252 4.028 1.00 0.00 C ATOM 159 C ALA A 12 0.459 -0.704 4.121 1.00 0.00 C ATOM 160 O ALA A 12 0.409 -1.557 5.008 1.00 0.00 O ATOM 161 CB ALA A 12 1.371 1.514 4.831 1.00 0.00 C ATOM 0 H ALA A 12 1.528 1.470 2.335 1.00 0.00 H new ATOM 0 HA ALA A 12 2.517 -0.248 4.447 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.156 1.247 5.866 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.246 2.163 4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.515 2.038 4.406 1.00 0.00 H new ATOM 167 N LEU A 13 -0.498 -0.557 3.204 1.00 0.00 N ATOM 168 CA LEU A 13 -1.681 -1.414 3.201 1.00 0.00 C ATOM 169 C LEU A 13 -1.338 -2.813 2.717 1.00 0.00 C ATOM 170 O LEU A 13 -1.628 -3.805 3.384 1.00 0.00 O ATOM 171 CB LEU A 13 -2.742 -0.821 2.292 1.00 0.00 C ATOM 172 CG LEU A 13 -4.171 -1.296 2.559 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.724 -0.639 3.815 1.00 0.00 C ATOM 174 CD2 LEU A 13 -5.064 -0.999 1.362 1.00 0.00 C ATOM 0 H LEU A 13 -0.477 0.141 2.461 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.056 -1.477 4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.714 0.264 2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.485 -1.057 1.259 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.153 -2.375 2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.742 -0.988 3.990 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.098 -0.901 4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.729 0.444 3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.077 -1.344 1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.077 0.075 1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.678 -1.515 0.483 1.00 0.00 H new ATOM 186 N GLY A 14 -0.694 -2.876 1.561 1.00 0.00 N ATOM 187 CA GLY A 14 -0.287 -4.149 1.006 1.00 0.00 C ATOM 188 C GLY A 14 0.882 -4.719 1.772 1.00 0.00 C ATOM 189 O GLY A 14 1.163 -5.915 1.708 1.00 0.00 O ATOM 0 H GLY A 14 -0.445 -2.064 0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.123 -4.848 1.036 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.014 -4.023 -0.042 1.00 0.00 H new ATOM 193 N GLY A 15 1.572 -3.842 2.494 1.00 0.00 N ATOM 194 CA GLY A 15 2.725 -4.256 3.272 1.00 0.00 C ATOM 195 C GLY A 15 2.398 -5.343 4.278 1.00 0.00 C ATOM 196 O GLY A 15 3.024 -6.404 4.278 1.00 0.00 O ATOM 0 H GLY A 15 1.352 -2.848 2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.503 -4.614 2.597 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.132 -3.392 3.797 1.00 0.00 H new