USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 39 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 3 THR OG1 : rot 180:sc= -0.054 USER MOD Single : A 4 THR OG1 : rot 64:sc= 0.215 USER MOD Single : A 5 THR OG1 : rot 14:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -32.313 42.442 151.835 1.00 0.00 N ATOM 22 CA THR A 3 -31.657 41.531 152.767 1.00 0.00 C ATOM 23 C THR A 3 -30.832 40.494 152.011 1.00 0.00 C ATOM 24 O THR A 3 -30.941 40.369 150.791 1.00 0.00 O ATOM 25 CB THR A 3 -32.704 40.823 153.630 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.081 40.307 154.797 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.333 39.678 152.836 1.00 0.00 C ATOM 0 HA THR A 3 -30.992 42.112 153.406 1.00 0.00 H new ATOM 0 HB THR A 3 -33.481 41.532 153.915 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.750 39.855 155.352 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.078 39.175 153.452 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.811 40.076 151.940 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.559 38.966 152.549 1.00 0.00 H new ATOM 35 N THR A 4 -30.007 39.754 152.743 1.00 0.00 N ATOM 36 CA THR A 4 -29.168 38.730 152.131 1.00 0.00 C ATOM 37 C THR A 4 -28.896 37.599 153.118 1.00 0.00 C ATOM 38 O THR A 4 -27.743 37.299 153.429 1.00 0.00 O ATOM 39 CB THR A 4 -27.843 39.344 151.677 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.200 39.954 152.788 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.107 40.396 150.598 1.00 0.00 C ATOM 0 H THR A 4 -29.901 39.843 153.754 1.00 0.00 H new ATOM 0 HA THR A 4 -29.695 38.324 151.267 1.00 0.00 H new ATOM 0 HB THR A 4 -27.202 38.562 151.269 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.974 39.269 153.452 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.161 40.832 150.276 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.599 39.928 149.746 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.749 41.179 151.002 1.00 0.00 H new ATOM 49 N THR A 5 -29.963 36.977 153.605 1.00 0.00 N ATOM 50 CA THR A 5 -29.827 35.879 154.557 1.00 0.00 C ATOM 51 C THR A 5 -28.940 36.292 155.727 1.00 0.00 C ATOM 52 O THR A 5 -27.789 35.867 155.828 1.00 0.00 O ATOM 53 CB THR A 5 -29.223 34.657 153.863 1.00 0.00 C ATOM 54 OG1 THR A 5 -27.876 34.934 153.506 1.00 0.00 O ATOM 55 CG2 THR A 5 -30.029 34.332 152.604 1.00 0.00 C ATOM 0 H THR A 5 -30.925 37.211 153.360 1.00 0.00 H new ATOM 0 HA THR A 5 -30.817 35.628 154.937 1.00 0.00 H new ATOM 0 HB THR A 5 -29.252 33.804 154.541 1.00 0.00 H new ATOM 0 HG1 THR A 5 -27.573 35.741 153.973 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.598 33.461 152.110 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.062 34.119 152.878 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.002 35.184 151.925 1.00 0.00 H new ATOM 63 N PRO A 6 -29.457 37.109 156.603 1.00 0.00 N ATOM 64 CA PRO A 6 -28.713 37.595 157.796 1.00 0.00 C ATOM 65 C PRO A 6 -28.603 36.526 158.879 1.00 0.00 C ATOM 66 O PRO A 6 -29.547 36.294 159.634 1.00 0.00 O ATOM 67 CB PRO A 6 -29.532 38.796 158.297 1.00 0.00 C ATOM 68 CG PRO A 6 -30.703 38.944 157.370 1.00 0.00 C ATOM 69 CD PRO A 6 -30.810 37.657 156.555 1.00 0.00 C ATOM 0 HA PRO A 6 -27.685 37.858 157.546 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -29.869 38.633 159.321 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -28.926 39.702 158.301 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -31.619 39.117 157.935 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -30.566 39.803 156.713 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -31.537 36.969 156.986 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -31.126 37.856 155.531 1.00 0.00 H new ATOM 77 N LEU A 7 -27.445 35.876 158.947 1.00 0.00 N ATOM 78 CA LEU A 7 -27.223 34.833 159.941 1.00 0.00 C ATOM 79 C LEU A 7 -25.774 34.841 160.414 1.00 0.00 C ATOM 80 O LEU A 7 -25.196 35.901 160.657 1.00 0.00 O ATOM 81 CB LEU A 7 -27.559 33.464 159.346 1.00 0.00 C ATOM 82 CG LEU A 7 -27.819 32.466 160.474 1.00 0.00 C ATOM 83 CD1 LEU A 7 -29.323 32.364 160.731 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.278 31.091 160.072 1.00 0.00 C ATOM 0 H LEU A 7 -26.652 36.052 158.330 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.872 35.028 160.794 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.437 33.540 158.705 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.737 33.116 158.721 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.318 32.805 161.381 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.507 31.652 161.536 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.711 33.342 161.016 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.825 32.025 159.825 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.463 30.378 160.876 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.780 30.754 159.165 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.206 31.161 159.889 1.00 0.00 H new