USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 69 hydrogens (39 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 7 A2G O3 : rot 96:sc= 0.265 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.256 USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.303 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.232 USER MOD Single : A 13 A2G O3 : rot 105:sc= 0.173 USER MOD Single : A 13 A2G O4 : rot 95:sc= 0.183 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 34.565 45.040 -8.405 1.00 0.00 C HETATM 2 O ACE A 0 34.596 43.857 -8.749 1.00 0.00 O HETATM 3 CH3 ACE A 0 35.256 45.566 -7.161 1.00 0.00 C HETATM 0 H1 ACE A 0 35.988 46.323 -7.444 1.00 0.00 H new HETATM 0 H2 ACE A 0 34.516 46.008 -6.493 1.00 0.00 H new HETATM 0 H3 ACE A 0 35.761 44.746 -6.651 1.00 0.00 H new ATOM 7 N SER A 1 33.922 45.986 -9.090 1.00 0.00 N ATOM 8 CA SER A 1 33.192 45.691 -10.320 1.00 0.00 C ATOM 9 C SER A 1 33.026 46.944 -11.171 1.00 0.00 C ATOM 10 O SER A 1 32.965 48.060 -10.650 1.00 0.00 O ATOM 11 CB SER A 1 31.809 45.143 -9.988 1.00 0.00 C ATOM 12 OG SER A 1 30.950 46.211 -9.635 1.00 0.00 O ATOM 0 H SER A 1 33.893 46.967 -8.811 1.00 0.00 H new ATOM 0 HA SER A 1 33.766 44.952 -10.878 1.00 0.00 H new ATOM 0 HB2 SER A 1 31.404 44.605 -10.845 1.00 0.00 H new ATOM 0 HB3 SER A 1 31.876 44.430 -9.166 1.00 0.00 H new ATOM 17 N THR A 2 32.941 46.747 -12.480 1.00 0.00 N ATOM 18 CA THR A 2 32.763 47.855 -13.413 1.00 0.00 C ATOM 19 C THR A 2 31.293 48.003 -13.828 1.00 0.00 C ATOM 20 O THR A 2 30.399 47.431 -13.200 1.00 0.00 O ATOM 21 CB THR A 2 33.658 47.664 -14.640 1.00 0.00 C ATOM 22 OG1 THR A 2 33.550 46.345 -15.133 1.00 0.00 O ATOM 23 CG2 THR A 2 35.121 47.914 -14.353 1.00 0.00 C ATOM 0 H THR A 2 32.992 45.829 -12.922 1.00 0.00 H new ATOM 0 HA THR A 2 33.056 48.775 -12.908 1.00 0.00 H new ATOM 0 HB THR A 2 33.310 48.395 -15.370 1.00 0.00 H new ATOM 0 HG21 THR A 2 35.701 47.762 -15.263 1.00 0.00 H new ATOM 0 HG22 THR A 2 35.254 48.938 -14.005 1.00 0.00 H new ATOM 0 HG23 THR A 2 35.464 47.222 -13.584 1.00 0.00 H new ATOM 30 N THR A 3 31.058 48.786 -14.881 1.00 0.00 N ATOM 31 CA THR A 3 29.718 49.040 -15.397 1.00 0.00 C ATOM 32 C THR A 3 29.444 48.217 -16.648 1.00 0.00 C ATOM 33 O THR A 3 30.313 47.494 -17.126 1.00 0.00 O ATOM 34 CB THR A 3 29.606 50.524 -15.731 1.00 0.00 C ATOM 35 OG1 THR A 3 30.808 50.956 -16.346 1.00 0.00 O ATOM 36 CG2 THR A 3 29.405 51.382 -14.508 1.00 0.00 C ATOM 0 H THR A 3 31.796 49.262 -15.400 1.00 0.00 H new ATOM 0 HA THR A 3 28.986 48.756 -14.641 1.00 0.00 H new ATOM 0 HB THR A 3 28.741 50.633 -16.386 1.00 0.00 H new ATOM 0 HG21 THR A 3 29.332 52.428 -14.805 1.00 0.00 H new ATOM 0 HG22 THR A 3 28.487 51.084 -14.001 1.00 0.00 H new ATOM 0 HG23 THR A 3 30.250 51.255 -13.832 1.00 0.00 H new ATOM 43 N ALA A 4 28.236 48.350 -17.186 1.00 0.00 N ATOM 44 CA ALA A 4 27.856 47.632 -18.393 1.00 0.00 C ATOM 45 C ALA A 4 26.761 48.375 -19.154 1.00 0.00 C ATOM 46 O ALA A 4 25.646 48.539 -18.655 1.00 0.00 O ATOM 47 CB ALA A 4 27.389 46.224 -18.049 1.00 0.00 C ATOM 0 H ALA A 4 27.504 48.949 -16.804 1.00 0.00 H new ATOM 0 HA ALA A 4 28.735 47.568 -19.035 1.00 0.00 H new ATOM 0 HB1 ALA A 4 27.108 45.700 -18.963 1.00 0.00 H new ATOM 0 HB2 ALA A 4 28.196 45.684 -17.554 1.00 0.00 H new ATOM 0 HB3 ALA A 4 26.528 46.279 -17.383 1.00 0.00 H new ATOM 53 N VAL A 5 27.095 48.830 -20.364 1.00 0.00 N ATOM 54 CA VAL A 5 26.151 49.564 -21.205 1.00 0.00 C ATOM 55 C VAL A 5 26.403 49.288 -22.687 1.00 0.00 C ATOM 56 O VAL A 5 25.449 48.872 -23.378 1.00 0.00 O ATOM 57 CB VAL A 5 26.243 51.090 -20.959 1.00 0.00 C ATOM 58 CG1 VAL A 5 25.213 51.838 -21.791 1.00 0.00 C ATOM 59 CG2 VAL A 5 26.064 51.411 -19.479 1.00 0.00 C ATOM 60 OXT VAL A 5 27.549 49.488 -23.144 1.00 0.00 O ATOM 0 H VAL A 5 28.016 48.701 -20.783 1.00 0.00 H new ATOM 0 HA VAL A 5 25.154 49.217 -20.935 1.00 0.00 H new ATOM 0 HB VAL A 5 27.236 51.419 -21.266 1.00 0.00 H new ATOM 0 HG11 VAL A 5 25.298 52.908 -21.600 1.00 0.00 H new ATOM 0 HG12 VAL A 5 25.389 51.643 -22.849 1.00 0.00 H new ATOM 0 HG13 VAL A 5 24.212 51.500 -21.521 1.00 0.00 H new ATOM 0 HG21 VAL A 5 26.132 52.489 -19.330 1.00 0.00 H new ATOM 0 HG22 VAL A 5 25.087 51.060 -19.146 1.00 0.00 H new ATOM 0 HG23 VAL A 5 26.844 50.914 -18.902 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 30.326 45.164 -7.662 1.00 0.00 O HETATM 72 C1 A2G A 7 29.859 45.836 -8.818 1.00 0.00 C HETATM 73 C2 A2G A 7 29.103 47.130 -8.460 1.00 0.00 C HETATM 74 N2 A2G A 7 29.084 47.977 -9.647 1.00 0.00 N HETATM 75 C3 A2G A 7 29.747 47.946 -7.314 1.00 0.00 C HETATM 76 O3 A2G A 7 28.728 48.676 -6.679 1.00 0.00 O HETATM 77 C4 A2G A 7 30.476 47.087 -6.259 1.00 0.00 C HETATM 78 O4 A2G A 7 29.555 46.640 -5.215 1.00 0.00 O HETATM 79 C5 A2G A 7 31.244 45.928 -6.922 1.00 0.00 C HETATM 80 C6 A2G A 7 31.959 45.024 -5.904 1.00 0.00 C HETATM 81 C7 A2G A 7 27.930 48.569 -10.024 1.00 0.00 C HETATM 82 O7 A2G A 7 26.855 48.457 -9.448 1.00 0.00 O HETATM 83 C8 A2G A 7 28.087 49.432 -11.281 1.00 0.00 C HETATM 0 HO4 A2G A 7 29.211 45.751 -5.441 1.00 0.00 H new HETATM 0 HO3 A2G A 7 28.418 48.186 -5.889 1.00 0.00 H new HETATM 0 HN2 A2G A 7 29.936 48.121 -10.189 1.00 0.00 H new HETATM 0 H8B A2G A 7 28.818 50.218 -11.093 1.00 0.00 H new HETATM 0 H8A A2G A 7 28.427 48.810 -12.109 1.00 0.00 H new HETATM 0 H8 A2G A 7 27.127 49.882 -11.536 1.00 0.00 H new HETATM 0 H5 A2G A 7 32.018 46.355 -7.559 1.00 0.00 H new HETATM 0 H4 A2G A 7 31.223 47.708 -5.764 1.00 0.00 H new HETATM 0 H3 A2G A 7 30.507 48.587 -7.762 1.00 0.00 H new HETATM 0 H2 A2G A 7 28.111 46.832 -8.121 1.00 0.00 H new HETATM 96 O A2G A 10 34.370 46.182 -17.297 1.00 0.00 O HETATM 97 C1 A2G A 10 33.203 46.271 -16.508 1.00 0.00 C HETATM 98 C2 A2G A 10 32.362 45.017 -16.689 1.00 0.00 C HETATM 99 N2 A2G A 10 31.251 45.071 -15.748 1.00 0.00 N HETATM 100 C3 A2G A 10 33.174 43.733 -16.429 1.00 0.00 C HETATM 101 O3 A2G A 10 32.504 42.668 -17.055 1.00 0.00 O HETATM 102 C4 A2G A 10 34.632 43.793 -16.973 1.00 0.00 C HETATM 103 O4 A2G A 10 34.728 43.265 -18.332 1.00 0.00 O HETATM 104 C5 A2G A 10 35.269 45.205 -16.831 1.00 0.00 C HETATM 105 C6 A2G A 10 36.591 45.338 -17.607 1.00 0.00 C HETATM 106 C7 A2G A 10 29.993 44.915 -16.210 1.00 0.00 C HETATM 107 O7 A2G A 10 29.691 44.727 -17.382 1.00 0.00 O HETATM 108 C8 A2G A 10 28.933 45.001 -15.112 1.00 0.00 C HETATM 0 HO4 A2G A 10 34.660 44.002 -18.975 1.00 0.00 H new HETATM 0 HO3 A2G A 10 32.882 42.523 -17.948 1.00 0.00 H new HETATM 0 HN2 A2G A 10 31.422 45.225 -14.754 1.00 0.00 H new HETATM 0 H8B A2G A 10 29.111 44.220 -14.373 1.00 0.00 H new HETATM 0 H8A A2G A 10 28.987 45.977 -14.629 1.00 0.00 H new HETATM 0 H8 A2G A 10 27.944 44.867 -15.550 1.00 0.00 H new HETATM 0 H5 A2G A 10 35.485 45.350 -15.773 1.00 0.00 H new HETATM 0 H4 A2G A 10 35.228 43.136 -16.340 1.00 0.00 H new HETATM 0 H3 A2G A 10 33.250 43.605 -15.349 1.00 0.00 H new HETATM 0 H2 A2G A 10 32.011 44.985 -17.721 1.00 0.00 H new HETATM 121 O A2G A 13 30.639 52.926 -17.544 1.00 0.00 O HETATM 122 C1 A2G A 13 30.664 51.520 -17.642 1.00 0.00 C HETATM 123 C2 A2G A 13 31.894 51.107 -18.438 1.00 0.00 C HETATM 124 N2 A2G A 13 31.981 49.653 -18.488 1.00 0.00 N HETATM 125 C3 A2G A 13 33.188 51.672 -17.806 1.00 0.00 C HETATM 126 O3 A2G A 13 34.223 51.603 -18.758 1.00 0.00 O HETATM 127 C4 A2G A 13 33.048 53.139 -17.259 1.00 0.00 C HETATM 128 O4 A2G A 13 33.458 54.166 -18.220 1.00 0.00 O HETATM 129 C5 A2G A 13 31.634 53.420 -16.677 1.00 0.00 C HETATM 130 C6 A2G A 13 31.363 54.909 -16.403 1.00 0.00 C HETATM 131 C7 A2G A 13 32.193 49.056 -19.686 1.00 0.00 C HETATM 132 O7 A2G A 13 32.317 49.643 -20.754 1.00 0.00 O HETATM 133 C8 A2G A 13 32.274 47.530 -19.601 1.00 0.00 C HETATM 0 HO4 A2G A 13 32.673 54.486 -18.712 1.00 0.00 H new HETATM 0 HO3 A2G A 13 34.400 52.499 -19.114 1.00 0.00 H new HETATM 0 HN2 A2G A 13 31.884 49.096 -17.639 1.00 0.00 H new HETATM 0 H8B A2G A 13 33.096 47.245 -18.945 1.00 0.00 H new HETATM 0 H8A A2G A 13 31.339 47.138 -19.202 1.00 0.00 H new HETATM 0 H8 A2G A 13 32.445 47.119 -20.596 1.00 0.00 H new HETATM 0 H5 A2G A 13 31.602 52.904 -15.718 1.00 0.00 H new HETATM 0 H4 A2G A 13 33.757 53.207 -16.434 1.00 0.00 H new HETATM 0 H3 A2G A 13 33.413 51.058 -16.934 1.00 0.00 H new HETATM 0 H2 A2G A 13 31.795 51.512 -19.445 1.00 0.00 H new