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= 0.329 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.299 USER MOD Single : A 10 A2G O3 : rot 117:sc= 0.282 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.241 USER MOD Single : A 13 A2G O3 : rot 104:sc= 0.294 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.265 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 18.443 48.792 -40.271 1.00 0.00 C HETATM 2 O ACE A 0 19.329 49.643 -40.177 1.00 0.00 O HETATM 3 CH3 ACE A 0 17.671 48.528 -41.549 1.00 0.00 C HETATM 0 H1 ACE A 0 17.822 47.494 -41.858 1.00 0.00 H new HETATM 0 H2 ACE A 0 16.609 48.703 -41.376 1.00 0.00 H new HETATM 0 H3 ACE A 0 18.026 49.197 -42.333 1.00 0.00 H new ATOM 7 N SER A 1 18.066 48.010 -39.257 1.00 0.00 N ATOM 8 CA SER A 1 18.691 48.103 -37.939 1.00 0.00 C ATOM 9 C SER A 1 20.006 47.329 -37.906 1.00 0.00 C ATOM 10 O SER A 1 20.140 46.289 -38.555 1.00 0.00 O ATOM 11 CB SER A 1 17.747 47.546 -36.874 1.00 0.00 C ATOM 12 OG SER A 1 17.411 46.207 -37.180 1.00 0.00 O ATOM 0 H SER A 1 17.331 47.306 -39.325 1.00 0.00 H new ATOM 0 HA SER A 1 18.897 49.153 -37.733 1.00 0.00 H new ATOM 0 HB2 SER A 1 18.221 47.596 -35.894 1.00 0.00 H new ATOM 0 HB3 SER A 1 16.844 48.154 -36.823 1.00 0.00 H new ATOM 17 N THR A 2 20.969 47.834 -37.140 1.00 0.00 N ATOM 18 CA THR A 2 22.268 47.179 -37.014 1.00 0.00 C ATOM 19 C THR A 2 22.300 46.283 -35.768 1.00 0.00 C ATOM 20 O THR A 2 21.251 45.928 -35.226 1.00 0.00 O ATOM 21 CB THR A 2 23.383 48.234 -36.970 1.00 0.00 C ATOM 22 OG1 THR A 2 23.021 49.303 -36.123 1.00 0.00 O ATOM 23 CG2 THR A 2 23.703 48.822 -38.326 1.00 0.00 C ATOM 0 H THR A 2 20.875 48.693 -36.598 1.00 0.00 H new ATOM 0 HA THR A 2 22.432 46.543 -37.884 1.00 0.00 H new ATOM 0 HB THR A 2 24.263 47.709 -36.599 1.00 0.00 H new ATOM 0 HG21 THR A 2 24.499 49.560 -38.224 1.00 0.00 H new ATOM 0 HG22 THR A 2 24.028 48.029 -38.999 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.813 49.302 -38.734 1.00 0.00 H new ATOM 30 N THR A 3 23.501 45.906 -35.328 1.00 0.00 N ATOM 31 CA THR A 3 23.671 45.044 -34.164 1.00 0.00 C ATOM 32 C THR A 3 24.059 45.854 -32.938 1.00 0.00 C ATOM 33 O THR A 3 24.326 47.047 -33.037 1.00 0.00 O ATOM 34 CB THR A 3 24.770 44.025 -34.458 1.00 0.00 C ATOM 35 OG1 THR A 3 25.879 44.680 -35.049 1.00 0.00 O ATOM 36 CG2 THR A 3 24.337 42.938 -35.414 1.00 0.00 C ATOM 0 H THR A 3 24.377 46.189 -35.767 1.00 0.00 H new ATOM 0 HA THR A 3 22.726 44.541 -33.961 1.00 0.00 H new ATOM 0 HB THR A 3 25.020 43.567 -33.501 1.00 0.00 H new ATOM 0 HG21 THR A 3 25.165 42.248 -35.580 1.00 0.00 H new ATOM 0 HG22 THR A 3 23.492 42.396 -34.990 1.00 0.00 H new ATOM 0 HG23 THR A 3 24.042 43.385 -36.363 1.00 0.00 H new ATOM 43 N ALA A 4 24.108 45.193 -31.787 1.00 0.00 N ATOM 44 CA ALA A 4 24.485 45.842 -30.549 1.00 0.00 C ATOM 45 C ALA A 4 25.086 44.825 -29.573 1.00 0.00 C ATOM 46 O ALA A 4 25.733 43.863 -29.994 1.00 0.00 O ATOM 47 CB ALA A 4 23.273 46.533 -29.934 1.00 0.00 C ATOM 0 H ALA A 4 23.889 44.201 -31.692 1.00 0.00 H new ATOM 0 HA ALA A 4 25.244 46.596 -30.761 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.565 47.019 -29.003 1.00 0.00 H new ATOM 0 HB2 ALA A 4 22.889 47.280 -30.628 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.498 45.795 -29.730 1.00 0.00 H new ATOM 53 N VAL A 5 24.877 45.040 -28.278 1.00 0.00 N ATOM 54 CA VAL A 5 25.399 44.142 -27.252 1.00 0.00 C ATOM 55 C VAL A 5 24.380 43.061 -26.895 1.00 0.00 C ATOM 56 O VAL A 5 23.246 43.420 -26.509 1.00 0.00 O ATOM 57 CB VAL A 5 25.790 44.912 -25.970 1.00 0.00 C ATOM 58 CG1 VAL A 5 26.468 43.991 -24.968 1.00 0.00 C ATOM 59 CG2 VAL A 5 26.698 46.088 -26.311 1.00 0.00 C ATOM 60 OXT VAL A 5 24.723 41.865 -27.007 1.00 0.00 O ATOM 0 H VAL A 5 24.348 45.832 -27.912 1.00 0.00 H new ATOM 0 HA VAL A 5 26.291 43.673 -27.668 1.00 0.00 H new ATOM 0 HB VAL A 5 24.878 45.297 -25.514 1.00 0.00 H new ATOM 0 HG11 VAL A 5 26.733 44.557 -24.075 1.00 0.00 H new ATOM 0 HG12 VAL A 5 25.787 43.184 -24.697 1.00 0.00 H new ATOM 0 HG13 VAL A 5 27.370 43.571 -25.412 1.00 0.00 H new ATOM 0 HG21 VAL A 5 26.964 46.619 -25.397 1.00 0.00 H new ATOM 0 HG22 VAL A 5 27.604 45.720 -26.794 1.00 0.00 H new ATOM 0 HG23 VAL A 5 26.177 46.766 -26.986 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 15.335 45.860 -36.230 1.00 0.00 O HETATM 72 C1 A2G A 7 16.708 45.540 -36.147 1.00 0.00 C HETATM 73 C2 A2G A 7 16.942 44.034 -36.342 1.00 0.00 C HETATM 74 N2 A2G A 7 18.354 43.831 -36.643 1.00 0.00 N HETATM 75 C3 A2G A 7 16.109 43.412 -37.486 1.00 0.00 C HETATM 76 O3 A2G A 7 15.896 42.060 -37.164 1.00 0.00 O HETATM 77 C4 A2G A 7 14.731 44.084 -37.707 1.00 0.00 C HETATM 78 O4 A2G A 7 13.706 43.456 -36.891 1.00 0.00 O HETATM 79 C5 A2G A 7 14.794 45.610 -37.502 1.00 0.00 C HETATM 80 C6 A2G A 7 13.415 46.290 -37.592 1.00 0.00 C HETATM 81 C7 A2G A 7 19.044 42.884 -35.970 1.00 0.00 C HETATM 82 O7 A2G A 7 18.583 42.157 -35.098 1.00 0.00 O HETATM 83 C8 A2G A 7 20.510 42.791 -36.403 1.00 0.00 C HETATM 0 HO4 A2G A 7 13.612 43.947 -36.048 1.00 0.00 H new HETATM 0 HO3 A2G A 7 14.989 41.947 -36.811 1.00 0.00 H new HETATM 0 HN2 A2G A 7 18.816 44.398 -37.354 1.00 0.00 H new HETATM 0 H8B A2G A 7 20.561 42.546 -37.464 1.00 0.00 H new HETATM 0 H8A A2G A 7 21.003 43.747 -36.227 1.00 0.00 H new HETATM 0 H8 A2G A 7 21.011 42.013 -35.827 1.00 0.00 H new HETATM 0 H5 A2G A 7 15.410 46.024 -38.300 1.00 0.00 H new HETATM 0 H4 A2G A 7 14.451 43.929 -38.749 1.00 0.00 H new HETATM 0 H3 A2G A 7 16.670 43.552 -38.410 1.00 0.00 H new HETATM 0 H2 A2G A 7 16.630 43.541 -35.421 1.00 0.00 H new HETATM 96 O A2G A 10 24.917 50.529 -35.616 1.00 0.00 O HETATM 97 C1 A2G A 10 23.991 49.587 -35.128 1.00 0.00 C HETATM 98 C2 A2G A 10 23.252 50.154 -33.924 1.00 0.00 C HETATM 99 N2 A2G A 10 22.185 49.221 -33.589 1.00 0.00 N HETATM 100 C3 A2G A 10 22.641 51.545 -34.210 1.00 0.00 C HETATM 101 O3 A2G A 10 22.452 52.196 -32.976 1.00 0.00 O HETATM 102 C4 A2G A 10 23.537 52.450 -35.116 1.00 0.00 C HETATM 103 O4 A2G A 10 24.433 53.303 -34.339 1.00 0.00 O HETATM 104 C5 A2G A 10 24.292 51.643 -36.204 1.00 0.00 C HETATM 105 C6 A2G A 10 25.353 52.475 -36.943 1.00 0.00 C HETATM 106 C7 A2G A 10 22.168 48.655 -32.364 1.00 0.00 C HETATM 107 O7 A2G A 10 22.990 48.862 -31.481 1.00 0.00 O HETATM 108 C8 A2G A 10 20.998 47.689 -32.164 1.00 0.00 C HETATM 0 HO4 A2G A 10 25.304 52.864 -34.247 1.00 0.00 H new HETATM 0 HO3 A2G A 10 23.012 52.999 -32.941 1.00 0.00 H new HETATM 0 HN2 A2G A 10 21.460 48.998 -34.271 1.00 0.00 H new HETATM 0 H8B A2G A 10 20.058 48.225 -32.292 1.00 0.00 H new HETATM 0 H8A A2G A 10 21.060 46.885 -32.897 1.00 0.00 H new HETATM 0 H8 A2G A 10 21.041 47.268 -31.160 1.00 0.00 H new HETATM 0 H5 A2G A 10 23.548 51.334 -36.938 1.00 0.00 H new HETATM 0 H4 A2G A 10 22.856 53.116 -35.646 1.00 0.00 H new HETATM 0 H3 A2G A 10 21.707 51.386 -34.749 1.00 0.00 H new HETATM 0 H2 A2G A 10 23.959 50.279 -33.103 1.00 0.00 H new HETATM 121 O A2G A 13 27.822 43.458 -34.763 1.00 0.00 O HETATM 122 C1 A2G A 13 27.091 44.579 -34.315 1.00 0.00 C HETATM 123 C2 A2G A 13 27.891 45.847 -34.597 1.00 0.00 C HETATM 124 N2 A2G A 13 27.093 47.016 -34.254 1.00 0.00 N HETATM 125 C3 A2G A 13 28.299 45.949 -36.079 1.00 0.00 C HETATM 126 O3 A2G A 13 29.353 46.879 -36.186 1.00 0.00 O HETATM 127 C4 A2G A 13 28.730 44.597 -36.711 1.00 0.00 C HETATM 128 O4 A2G A 13 30.174 44.400 -36.602 1.00 0.00 O HETATM 129 C5 A2G A 13 27.902 43.391 -36.170 1.00 0.00 C HETATM 130 C6 A2G A 13 28.495 42.030 -36.569 1.00 0.00 C HETATM 131 C7 A2G A 13 27.486 47.796 -33.215 1.00 0.00 C HETATM 132 O7 A2G A 13 28.473 47.594 -32.517 1.00 0.00 O HETATM 133 C8 A2G A 13 26.574 49.003 -32.976 1.00 0.00 C HETATM 0 HO4 A2G A 13 30.373 43.879 -35.796 1.00 0.00 H new HETATM 0 HO3 A2G A 13 30.199 46.401 -36.315 1.00 0.00 H new HETATM 0 HN2 A2G A 13 26.253 47.245 -34.786 1.00 0.00 H new HETATM 0 H8B A2G A 13 26.560 49.631 -33.867 1.00 0.00 H new HETATM 0 H8A A2G A 13 25.563 48.658 -32.760 1.00 0.00 H new HETATM 0 H8 A2G A 13 26.949 49.581 -32.131 1.00 0.00 H new HETATM 0 H5 A2G A 13 26.912 43.465 -36.620 1.00 0.00 H new HETATM 0 H4 A2G A 13 28.499 44.645 -37.775 1.00 0.00 H new HETATM 0 H3 A2G A 13 27.418 46.270 -36.635 1.00 0.00 H new HETATM 0 H2 A2G A 13 28.796 45.805 -33.990 1.00 0.00 H new