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 102:sc= 0.247 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.3 USER MOD Single : A 10 A2G O3 : rot 108:sc= 0.277 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.241 USER MOD Single : A 13 A2G O3 : rot 105:sc= 0.326 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.248 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 35.318 45.032 -8.355 1.00 0.00 C HETATM 2 O ACE A 0 36.404 45.585 -8.542 1.00 0.00 O HETATM 3 CH3 ACE A 0 34.949 43.688 -8.951 1.00 0.00 C HETATM 0 H1 ACE A 0 34.732 42.982 -8.150 1.00 0.00 H new HETATM 0 H2 ACE A 0 34.069 43.800 -9.584 1.00 0.00 H new HETATM 0 H3 ACE A 0 35.780 43.314 -9.549 1.00 0.00 H new ATOM 7 N SER A 1 34.348 45.559 -7.606 1.00 0.00 N ATOM 8 CA SER A 1 34.499 46.848 -6.943 1.00 0.00 C ATOM 9 C SER A 1 33.540 46.982 -5.763 1.00 0.00 C ATOM 10 O SER A 1 32.614 46.184 -5.601 1.00 0.00 O ATOM 11 CB SER A 1 34.222 47.973 -7.932 1.00 0.00 C ATOM 12 OG SER A 1 32.832 48.058 -8.176 1.00 0.00 O ATOM 0 H SER A 1 33.447 45.108 -7.445 1.00 0.00 H new ATOM 0 HA SER A 1 35.522 46.913 -6.572 1.00 0.00 H new ATOM 0 HB2 SER A 1 34.590 48.919 -7.535 1.00 0.00 H new ATOM 0 HB3 SER A 1 34.755 47.790 -8.865 1.00 0.00 H new ATOM 17 N THR A 2 33.772 48.006 -4.952 1.00 0.00 N ATOM 18 CA THR A 2 32.940 48.280 -3.788 1.00 0.00 C ATOM 19 C THR A 2 31.890 49.350 -4.108 1.00 0.00 C ATOM 20 O THR A 2 31.592 49.616 -5.275 1.00 0.00 O ATOM 21 CB THR A 2 33.827 48.724 -2.623 1.00 0.00 C ATOM 22 OG1 THR A 2 34.863 49.560 -3.097 1.00 0.00 O ATOM 23 CG2 THR A 2 34.475 47.571 -1.891 1.00 0.00 C ATOM 0 H THR A 2 34.538 48.667 -5.081 1.00 0.00 H new ATOM 0 HA THR A 2 32.410 47.370 -3.508 1.00 0.00 H new ATOM 0 HB THR A 2 33.168 49.246 -1.929 1.00 0.00 H new ATOM 0 HG21 THR A 2 35.090 47.956 -1.077 1.00 0.00 H new ATOM 0 HG22 THR A 2 33.703 46.918 -1.485 1.00 0.00 H new ATOM 0 HG23 THR A 2 35.100 47.006 -2.583 1.00 0.00 H new ATOM 30 N THR A 3 31.325 49.946 -3.060 1.00 0.00 N ATOM 31 CA THR A 3 30.308 50.971 -3.182 1.00 0.00 C ATOM 32 C THR A 3 30.901 52.357 -2.957 1.00 0.00 C ATOM 33 O THR A 3 32.056 52.490 -2.547 1.00 0.00 O ATOM 34 CB THR A 3 29.237 50.678 -2.136 1.00 0.00 C ATOM 35 OG1 THR A 3 29.863 50.190 -0.954 1.00 0.00 O ATOM 36 CG2 THR A 3 28.263 49.627 -2.596 1.00 0.00 C ATOM 0 H THR A 3 31.568 49.724 -2.095 1.00 0.00 H new ATOM 0 HA THR A 3 29.883 50.960 -4.186 1.00 0.00 H new ATOM 0 HB THR A 3 28.696 51.607 -1.960 1.00 0.00 H new ATOM 0 HG21 THR A 3 27.520 49.453 -1.817 1.00 0.00 H new ATOM 0 HG22 THR A 3 27.764 49.966 -3.504 1.00 0.00 H new ATOM 0 HG23 THR A 3 28.798 48.700 -2.800 1.00 0.00 H new ATOM 43 N ALA A 4 30.102 53.386 -3.219 1.00 0.00 N ATOM 44 CA ALA A 4 30.538 54.755 -3.041 1.00 0.00 C ATOM 45 C ALA A 4 29.339 55.673 -2.775 1.00 0.00 C ATOM 46 O ALA A 4 28.353 55.254 -2.164 1.00 0.00 O ATOM 47 CB ALA A 4 31.312 55.211 -4.274 1.00 0.00 C ATOM 0 H ALA A 4 29.144 53.290 -3.557 1.00 0.00 H new ATOM 0 HA ALA A 4 31.197 54.810 -2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 4 31.639 56.242 -4.138 1.00 0.00 H new ATOM 0 HB2 ALA A 4 32.182 54.570 -4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 4 30.669 55.148 -5.152 1.00 0.00 H new ATOM 53 N VAL A 5 29.428 56.920 -3.231 1.00 0.00 N ATOM 54 CA VAL A 5 28.352 57.891 -3.041 1.00 0.00 C ATOM 55 C VAL A 5 27.384 57.878 -4.222 1.00 0.00 C ATOM 56 O VAL A 5 27.846 58.068 -5.369 1.00 0.00 O ATOM 57 CB VAL A 5 28.910 59.321 -2.860 1.00 0.00 C ATOM 58 CG1 VAL A 5 27.790 60.309 -2.571 1.00 0.00 C ATOM 59 CG2 VAL A 5 29.949 59.349 -1.746 1.00 0.00 C ATOM 60 OXT VAL A 5 26.174 57.678 -3.990 1.00 0.00 O ATOM 0 H VAL A 5 30.236 57.283 -3.736 1.00 0.00 H new ATOM 0 HA VAL A 5 27.819 57.600 -2.136 1.00 0.00 H new ATOM 0 HB VAL A 5 29.391 59.619 -3.792 1.00 0.00 H new ATOM 0 HG11 VAL A 5 28.209 61.308 -2.448 1.00 0.00 H new ATOM 0 HG12 VAL A 5 27.084 60.312 -3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 5 27.274 60.017 -1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 5 30.332 60.363 -1.631 1.00 0.00 H new ATOM 0 HG22 VAL A 5 29.489 59.027 -0.812 1.00 0.00 H new ATOM 0 HG23 VAL A 5 30.770 58.677 -1.997 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 33.283 48.212 -10.437 1.00 0.00 O HETATM 72 C1 A2G A 7 32.507 48.722 -9.379 1.00 0.00 C HETATM 73 C2 A2G A 7 31.003 48.516 -9.627 1.00 0.00 C HETATM 74 N2 A2G A 7 30.330 48.597 -8.338 1.00 0.00 N HETATM 75 C3 A2G A 7 30.640 47.153 -10.264 1.00 0.00 C HETATM 76 O3 A2G A 7 29.466 47.328 -11.014 1.00 0.00 O HETATM 77 C4 A2G A 7 31.737 46.570 -11.186 1.00 0.00 C HETATM 78 O4 A2G A 7 31.602 47.049 -12.560 1.00 0.00 O HETATM 79 C5 A2G A 7 33.137 46.829 -10.611 1.00 0.00 C HETATM 80 C6 A2G A 7 34.257 46.327 -11.527 1.00 0.00 C HETATM 81 C7 A2G A 7 29.224 49.362 -8.214 1.00 0.00 C HETATM 82 O7 A2G A 7 28.715 50.021 -9.113 1.00 0.00 O HETATM 83 C8 A2G A 7 28.632 49.333 -6.802 1.00 0.00 C HETATM 0 HO4 A2G A 7 32.166 47.840 -12.687 1.00 0.00 H new HETATM 0 HO3 A2G A 7 29.692 47.392 -11.965 1.00 0.00 H new HETATM 0 HN2 A2G A 7 30.691 48.080 -7.536 1.00 0.00 H new HETATM 0 H8B A2G A 7 28.358 48.310 -6.543 1.00 0.00 H new HETATM 0 H8A A2G A 7 29.371 49.701 -6.090 1.00 0.00 H new HETATM 0 H8 A2G A 7 27.746 49.967 -6.766 1.00 0.00 H new HETATM 0 H5 A2G A 7 33.222 46.285 -9.670 1.00 0.00 H new HETATM 0 H4 A2G A 7 31.601 45.489 -11.223 1.00 0.00 H new HETATM 0 H3 A2G A 7 30.518 46.440 -9.449 1.00 0.00 H new HETATM 0 H2 A2G A 7 30.690 49.285 -10.333 1.00 0.00 H new HETATM 96 O A2G A 10 35.952 50.647 -1.375 1.00 0.00 O HETATM 97 C1 A2G A 10 34.987 50.784 -2.392 1.00 0.00 C HETATM 98 C2 A2G A 10 35.439 51.841 -3.393 1.00 0.00 C HETATM 99 N2 A2G A 10 34.525 51.814 -4.524 1.00 0.00 N HETATM 100 C3 A2G A 10 36.860 51.578 -3.919 1.00 0.00 C HETATM 101 O3 A2G A 10 37.353 52.794 -4.427 1.00 0.00 O HETATM 102 C4 A2G A 10 37.840 51.049 -2.833 1.00 0.00 C HETATM 103 O4 A2G A 10 38.532 52.140 -2.153 1.00 0.00 O HETATM 104 C5 A2G A 10 37.150 50.073 -1.846 1.00 0.00 C HETATM 105 C6 A2G A 10 38.032 49.720 -0.645 1.00 0.00 C HETATM 106 C7 A2G A 10 33.823 52.922 -4.832 1.00 0.00 C HETATM 107 O7 A2G A 10 33.885 53.987 -4.231 1.00 0.00 O HETATM 108 C8 A2G A 10 32.904 52.730 -6.042 1.00 0.00 C HETATM 0 HO4 A2G A 10 38.044 52.379 -1.337 1.00 0.00 H new HETATM 0 HO3 A2G A 10 38.038 53.148 -3.822 1.00 0.00 H new HETATM 0 HN2 A2G A 10 34.417 50.965 -5.078 1.00 0.00 H new HETATM 0 H8B A2G A 10 33.501 52.463 -6.914 1.00 0.00 H new HETATM 0 H8A A2G A 10 32.190 51.933 -5.834 1.00 0.00 H new HETATM 0 H8 A2G A 10 32.365 53.657 -6.241 1.00 0.00 H new HETATM 0 H5 A2G A 10 36.955 49.152 -2.396 1.00 0.00 H new HETATM 0 H4 A2G A 10 38.605 50.467 -3.347 1.00 0.00 H new HETATM 0 H3 A2G A 10 36.797 50.800 -4.679 1.00 0.00 H new HETATM 0 H2 A2G A 10 35.440 52.806 -2.887 1.00 0.00 H new HETATM 121 O A2G A 13 28.141 49.148 0.212 1.00 0.00 O HETATM 122 C1 A2G A 13 29.059 50.220 0.216 1.00 0.00 C HETATM 123 C2 A2G A 13 30.003 50.107 1.417 1.00 0.00 C HETATM 124 N2 A2G A 13 31.113 51.023 1.194 1.00 0.00 N HETATM 125 C3 A2G A 13 30.584 48.682 1.622 1.00 0.00 C HETATM 126 O3 A2G A 13 30.882 48.531 2.990 1.00 0.00 O HETATM 127 C4 A2G A 13 29.624 47.525 1.191 1.00 0.00 C HETATM 128 O4 A2G A 13 28.805 47.035 2.298 1.00 0.00 O HETATM 129 C5 A2G A 13 28.762 47.910 -0.029 1.00 0.00 C HETATM 130 C6 A2G A 13 27.693 46.862 -0.387 1.00 0.00 C HETATM 131 C7 A2G A 13 31.461 51.888 2.169 1.00 0.00 C HETATM 132 O7 A2G A 13 30.914 51.982 3.262 1.00 0.00 O HETATM 133 C8 A2G A 13 32.644 52.777 1.780 1.00 0.00 C HETATM 0 HO4 A2G A 13 27.943 47.501 2.298 1.00 0.00 H new HETATM 0 HO3 A2G A 13 30.203 47.964 3.412 1.00 0.00 H new HETATM 0 HN2 A2G A 13 31.622 51.011 0.310 1.00 0.00 H new HETATM 0 H8B A2G A 13 33.512 52.154 1.563 1.00 0.00 H new HETATM 0 H8A A2G A 13 32.386 53.360 0.896 1.00 0.00 H new HETATM 0 H8 A2G A 13 32.878 53.452 2.603 1.00 0.00 H new HETATM 0 H5 A2G A 13 29.437 47.968 -0.883 1.00 0.00 H new HETATM 0 H4 A2G A 13 30.263 46.697 0.885 1.00 0.00 H new HETATM 0 H3 A2G A 13 31.464 48.602 0.983 1.00 0.00 H new HETATM 0 H2 A2G A 13 29.426 50.346 2.310 1.00 0.00 H new