USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 2 THR OG1 : rot 180:sc= -0.164 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -10.151 -7.408 -2.886 1.00 0.00 N ATOM 19 CA THR A 2 -10.394 -8.087 -1.619 1.00 0.00 C ATOM 20 C THR A 2 -10.142 -7.152 -0.442 1.00 0.00 C ATOM 21 O THR A 2 -9.750 -5.999 -0.625 1.00 0.00 O ATOM 22 CB THR A 2 -9.503 -9.324 -1.501 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.790 -10.038 -0.312 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.024 -8.999 -1.495 1.00 0.00 C ATOM 0 HA THR A 2 -11.439 -8.396 -1.597 1.00 0.00 H new ATOM 0 HB THR A 2 -9.724 -9.923 -2.385 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.211 -10.827 -0.256 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.449 -9.921 -1.409 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.759 -8.492 -2.423 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.798 -8.350 -0.649 1.00 0.00 H new ATOM 32 N SER A 3 -10.366 -7.656 0.767 1.00 0.00 N ATOM 33 CA SER A 3 -10.160 -6.865 1.974 1.00 0.00 C ATOM 34 C SER A 3 -8.673 -6.678 2.254 1.00 0.00 C ATOM 35 O SER A 3 -8.250 -5.635 2.753 1.00 0.00 O ATOM 36 CB SER A 3 -10.837 -7.537 3.171 1.00 0.00 C ATOM 37 OG SER A 3 -12.149 -7.036 3.363 1.00 0.00 O ATOM 0 H SER A 3 -10.690 -8.608 0.937 1.00 0.00 H new ATOM 0 HA SER A 3 -10.607 -5.884 1.817 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.876 -8.615 3.013 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.245 -7.368 4.070 1.00 0.00 H new ATOM 0 HG SER A 3 -12.560 -7.482 4.132 1.00 0.00 H new ATOM 43 N GLU A 4 -7.883 -7.696 1.928 1.00 0.00 N ATOM 44 CA GLU A 4 -6.441 -7.644 2.143 1.00 0.00 C ATOM 45 C GLU A 4 -5.817 -6.499 1.352 1.00 0.00 C ATOM 46 O GLU A 4 -4.829 -5.901 1.781 1.00 0.00 O ATOM 47 CB GLU A 4 -5.797 -8.973 1.739 1.00 0.00 C ATOM 48 CG GLU A 4 -5.414 -9.847 2.923 1.00 0.00 C ATOM 49 CD GLU A 4 -3.973 -9.649 3.351 1.00 0.00 C ATOM 50 OE1 GLU A 4 -3.079 -9.736 2.485 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.740 -9.405 4.554 1.00 0.00 O ATOM 0 H GLU A 4 -8.217 -8.567 1.514 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.260 -7.470 3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.488 -9.523 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.906 -8.770 1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.073 -9.624 3.763 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.572 -10.894 2.663 1.00 0.00 H new ATOM 58 N GLU A 5 -6.397 -6.199 0.196 1.00 0.00 N ATOM 59 CA GLU A 5 -5.898 -5.126 -0.656 1.00 0.00 C ATOM 60 C GLU A 5 -5.953 -3.785 0.067 1.00 0.00 C ATOM 61 O GLU A 5 -5.099 -2.922 -0.135 1.00 0.00 O ATOM 62 CB GLU A 5 -6.710 -5.055 -1.951 1.00 0.00 C ATOM 63 CG GLU A 5 -6.454 -6.221 -2.892 1.00 0.00 C ATOM 64 CD GLU A 5 -5.452 -5.883 -3.978 1.00 0.00 C ATOM 65 OE1 GLU A 5 -4.482 -5.152 -3.684 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.636 -6.349 -5.122 1.00 0.00 O ATOM 0 H GLU A 5 -7.215 -6.684 -0.173 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.858 -5.344 -0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.771 -5.024 -1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.476 -4.124 -2.467 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.089 -7.073 -2.318 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.394 -6.525 -3.352 1.00 0.00 H new ATOM 73 N ARG A 6 -6.966 -3.616 0.913 1.00 0.00 N ATOM 74 CA ARG A 6 -7.133 -2.379 1.667 1.00 0.00 C ATOM 75 C ARG A 6 -5.958 -2.156 2.614 1.00 0.00 C ATOM 76 O ARG A 6 -5.475 -1.033 2.765 1.00 0.00 O ATOM 77 CB ARG A 6 -8.441 -2.413 2.459 1.00 0.00 C ATOM 78 CG ARG A 6 -8.946 -1.037 2.859 1.00 0.00 C ATOM 79 CD ARG A 6 -9.626 -0.334 1.694 1.00 0.00 C ATOM 80 NE ARG A 6 -9.689 1.113 1.891 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.169 1.964 0.985 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.629 1.517 -0.176 1.00 0.00 N ATOM 83 NH2 ARG A 6 -10.192 3.264 1.245 1.00 0.00 N ATOM 0 H ARG A 6 -7.682 -4.320 1.093 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.167 -1.552 0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.205 -2.912 1.862 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.297 -3.013 3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.648 -1.132 3.688 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.113 -0.431 3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.085 -0.552 0.773 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.635 -0.728 1.572 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.346 1.493 2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.616 0.517 -0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.995 2.173 -0.866 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.842 3.612 2.138 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.559 3.916 0.552 1.00 0.00 H new ATOM 97 N ALA A 7 -5.503 -3.230 3.249 1.00 0.00 N ATOM 98 CA ALA A 7 -4.385 -3.151 4.181 1.00 0.00 C ATOM 99 C ALA A 7 -3.108 -2.717 3.472 1.00 0.00 C ATOM 100 O ALA A 7 -2.250 -2.062 4.064 1.00 0.00 O ATOM 101 CB ALA A 7 -4.179 -4.491 4.870 1.00 0.00 C ATOM 0 H ALA A 7 -5.892 -4.166 3.135 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.624 -2.400 4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.341 -4.419 5.563 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.082 -4.761 5.418 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.966 -5.255 4.123 1.00 0.00 H new ATOM 107 N ALA A 8 -2.988 -3.085 2.201 1.00 0.00 N ATOM 108 CA ALA A 8 -1.815 -2.732 1.411 1.00 0.00 C ATOM 109 C ALA A 8 -1.886 -1.284 0.938 1.00 0.00 C ATOM 110 O ALA A 8 -0.860 -0.626 0.764 1.00 0.00 O ATOM 111 CB ALA A 8 -1.677 -3.670 0.222 1.00 0.00 C ATOM 0 H ALA A 8 -3.689 -3.628 1.696 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.936 -2.837 2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.797 -3.394 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.571 -4.695 0.578 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.565 -3.594 -0.406 1.00 0.00 H new ATOM 117 N ARG A 9 -3.103 -0.792 0.732 1.00 0.00 N ATOM 118 CA ARG A 9 -3.309 0.579 0.278 1.00 0.00 C ATOM 119 C ARG A 9 -2.706 1.575 1.265 1.00 0.00 C ATOM 120 O ARG A 9 -2.133 2.588 0.867 1.00 0.00 O ATOM 121 CB ARG A 9 -4.802 0.860 0.099 1.00 0.00 C ATOM 122 CG ARG A 9 -5.121 1.685 -1.139 1.00 0.00 C ATOM 123 CD ARG A 9 -5.858 0.863 -2.186 1.00 0.00 C ATOM 124 NE ARG A 9 -5.091 -0.308 -2.603 1.00 0.00 N ATOM 125 CZ ARG A 9 -4.087 -0.264 -3.477 1.00 0.00 C ATOM 126 NH1 ARG A 9 -3.721 0.889 -4.022 1.00 0.00 N ATOM 127 NH2 ARG A 9 -3.447 -1.378 -3.805 1.00 0.00 N ATOM 0 H ARG A 9 -3.963 -1.323 0.872 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.807 0.697 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.338 -0.088 0.042 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.173 1.383 0.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.729 2.545 -0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.197 2.074 -1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.819 0.542 -1.784 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.068 1.487 -3.055 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.339 -1.212 -2.201 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.209 1.749 -3.772 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.951 0.915 -4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.724 -2.267 -3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.678 -1.346 -4.474 1.00 0.00 H new ATOM 141 N LEU A 10 -2.841 1.276 2.552 1.00 0.00 N ATOM 142 CA LEU A 10 -2.309 2.142 3.597 1.00 0.00 C ATOM 143 C LEU A 10 -0.853 1.802 3.902 1.00 0.00 C ATOM 144 O LEU A 10 -0.079 2.664 4.316 1.00 0.00 O ATOM 145 CB LEU A 10 -3.151 2.015 4.869 1.00 0.00 C ATOM 146 CG LEU A 10 -4.635 2.345 4.699 1.00 0.00 C ATOM 147 CD1 LEU A 10 -5.487 1.448 5.584 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.893 3.810 5.016 1.00 0.00 C ATOM 0 H LEU A 10 -3.314 0.441 2.897 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.354 3.170 3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.062 0.996 5.245 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.733 2.673 5.630 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.912 2.163 3.661 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.539 1.698 5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.323 0.406 5.310 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.209 1.597 6.628 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.953 4.028 4.890 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.600 4.017 6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.311 4.436 4.340 1.00 0.00 H new ATOM 160 N ALA A 11 -0.488 0.541 3.695 1.00 0.00 N ATOM 161 CA ALA A 11 0.874 0.088 3.948 1.00 0.00 C ATOM 162 C ALA A 11 1.857 0.726 2.973 1.00 0.00 C ATOM 163 O ALA A 11 3.018 0.959 3.309 1.00 0.00 O ATOM 164 CB ALA A 11 0.951 -1.428 3.860 1.00 0.00 C ATOM 0 H ALA A 11 -1.117 -0.185 3.353 1.00 0.00 H new ATOM 0 HA ALA A 11 1.151 0.398 4.956 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.974 -1.752 4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.286 -1.870 4.602 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.648 -1.750 2.864 1.00 0.00 H new