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 107:sc= 0.283 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.272 USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.413 USER MOD Single : A 10 A2G O4 : rot -150:sc= 0.311 USER MOD Single : A 13 A2G O3 : rot 111:sc= 0.256 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.288 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.754 18.722 -7.098 1.00 0.00 C HETATM 2 O ACE A 0 14.833 18.551 -6.529 1.00 0.00 O HETATM 3 CH3 ACE A 0 12.441 18.166 -6.584 1.00 0.00 C HETATM 0 H1 ACE A 0 11.750 18.986 -6.389 1.00 0.00 H new HETATM 0 H2 ACE A 0 12.011 17.499 -7.331 1.00 0.00 H new HETATM 0 H3 ACE A 0 12.616 17.613 -5.661 1.00 0.00 H new ATOM 7 N SER A 1 13.625 19.417 -8.229 1.00 0.00 N ATOM 8 CA SER A 1 14.774 20.039 -8.884 1.00 0.00 C ATOM 9 C SER A 1 15.131 21.374 -8.236 1.00 0.00 C ATOM 10 O SER A 1 14.420 21.861 -7.354 1.00 0.00 O ATOM 11 CB SER A 1 14.483 20.255 -10.368 1.00 0.00 C ATOM 12 OG SER A 1 13.490 21.249 -10.536 1.00 0.00 O ATOM 0 H SER A 1 12.737 19.563 -8.709 1.00 0.00 H new ATOM 0 HA SER A 1 15.623 19.364 -8.771 1.00 0.00 H new ATOM 0 HB2 SER A 1 15.396 20.553 -10.885 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.151 19.320 -10.820 1.00 0.00 H new ATOM 17 N THR A 2 16.241 21.960 -8.683 1.00 0.00 N ATOM 18 CA THR A 2 16.705 23.241 -8.159 1.00 0.00 C ATOM 19 C THR A 2 16.259 24.404 -9.045 1.00 0.00 C ATOM 20 O THR A 2 15.444 24.236 -9.956 1.00 0.00 O ATOM 21 CB THR A 2 18.228 23.240 -8.038 1.00 0.00 C ATOM 22 OG1 THR A 2 18.802 22.613 -9.167 1.00 0.00 O ATOM 23 CG2 THR A 2 18.734 22.518 -6.808 1.00 0.00 C ATOM 0 H THR A 2 16.837 21.565 -9.410 1.00 0.00 H new ATOM 0 HA THR A 2 16.261 23.376 -7.173 1.00 0.00 H new ATOM 0 HB THR A 2 18.520 24.288 -7.964 1.00 0.00 H new ATOM 0 HG21 THR A 2 19.823 22.556 -6.786 1.00 0.00 H new ATOM 0 HG22 THR A 2 18.336 22.999 -5.914 1.00 0.00 H new ATOM 0 HG23 THR A 2 18.408 21.478 -6.837 1.00 0.00 H new ATOM 30 N THR A 3 16.802 25.585 -8.759 1.00 0.00 N ATOM 31 CA THR A 3 16.488 26.795 -9.497 1.00 0.00 C ATOM 32 C THR A 3 17.613 27.148 -10.465 1.00 0.00 C ATOM 33 O THR A 3 18.655 26.491 -10.491 1.00 0.00 O ATOM 34 CB THR A 3 16.279 27.933 -8.500 1.00 0.00 C ATOM 35 OG1 THR A 3 17.335 27.941 -7.555 1.00 0.00 O ATOM 36 CG2 THR A 3 14.993 27.799 -7.720 1.00 0.00 C ATOM 0 H THR A 3 17.474 25.725 -8.005 1.00 0.00 H new ATOM 0 HA THR A 3 15.582 26.636 -10.081 1.00 0.00 H new ATOM 0 HB THR A 3 16.245 28.850 -9.088 1.00 0.00 H new ATOM 0 HG21 THR A 3 14.899 28.636 -7.028 1.00 0.00 H new ATOM 0 HG22 THR A 3 14.148 27.801 -8.409 1.00 0.00 H new ATOM 0 HG23 THR A 3 15.003 26.864 -7.160 1.00 0.00 H new ATOM 43 N ALA A 4 17.397 28.195 -11.252 1.00 0.00 N ATOM 44 CA ALA A 4 18.382 28.650 -12.212 1.00 0.00 C ATOM 45 C ALA A 4 18.191 30.141 -12.511 1.00 0.00 C ATOM 46 O ALA A 4 17.808 30.911 -11.628 1.00 0.00 O ATOM 47 CB ALA A 4 18.283 27.817 -13.486 1.00 0.00 C ATOM 0 H ALA A 4 16.539 28.746 -11.240 1.00 0.00 H new ATOM 0 HA ALA A 4 19.379 28.521 -11.790 1.00 0.00 H new ATOM 0 HB1 ALA A 4 19.026 28.163 -14.205 1.00 0.00 H new ATOM 0 HB2 ALA A 4 18.466 26.769 -13.250 1.00 0.00 H new ATOM 0 HB3 ALA A 4 17.286 27.924 -13.914 1.00 0.00 H new ATOM 53 N VAL A 5 18.459 30.542 -13.751 1.00 0.00 N ATOM 54 CA VAL A 5 18.313 31.938 -14.160 1.00 0.00 C ATOM 55 C VAL A 5 16.919 32.202 -14.727 1.00 0.00 C ATOM 56 O VAL A 5 16.233 33.105 -14.205 1.00 0.00 O ATOM 57 CB VAL A 5 19.372 32.331 -15.215 1.00 0.00 C ATOM 58 CG1 VAL A 5 19.267 33.808 -15.565 1.00 0.00 C ATOM 59 CG2 VAL A 5 20.773 32.000 -14.715 1.00 0.00 C ATOM 60 OXT VAL A 5 16.525 31.505 -15.688 1.00 0.00 O ATOM 0 H VAL A 5 18.779 29.919 -14.492 1.00 0.00 H new ATOM 0 HA VAL A 5 18.460 32.547 -13.268 1.00 0.00 H new ATOM 0 HB VAL A 5 19.181 31.753 -16.119 1.00 0.00 H new ATOM 0 HG11 VAL A 5 20.022 34.060 -16.309 1.00 0.00 H new ATOM 0 HG12 VAL A 5 18.276 34.017 -15.969 1.00 0.00 H new ATOM 0 HG13 VAL A 5 19.427 34.407 -14.668 1.00 0.00 H new ATOM 0 HG21 VAL A 5 21.505 32.283 -15.471 1.00 0.00 H new ATOM 0 HG22 VAL A 5 20.970 32.550 -13.795 1.00 0.00 H new ATOM 0 HG23 VAL A 5 20.847 30.930 -14.522 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 13.043 20.471 -12.662 1.00 0.00 O HETATM 72 C1 A2G A 7 13.301 21.620 -11.889 1.00 0.00 C HETATM 73 C2 A2G A 7 12.132 22.616 -11.943 1.00 0.00 C HETATM 74 N2 A2G A 7 12.263 23.501 -10.795 1.00 0.00 N HETATM 75 C3 A2G A 7 10.729 21.963 -11.897 1.00 0.00 C HETATM 76 O3 A2G A 7 9.843 22.796 -12.606 1.00 0.00 O HETATM 77 C4 A2G A 7 10.673 20.541 -12.514 1.00 0.00 C HETATM 78 O4 A2G A 7 10.401 20.579 -13.949 1.00 0.00 O HETATM 79 C5 A2G A 7 11.943 19.743 -12.189 1.00 0.00 C HETATM 80 C6 A2G A 7 11.956 18.351 -12.827 1.00 0.00 C HETATM 81 C7 A2G A 7 12.168 24.836 -10.974 1.00 0.00 C HETATM 82 O7 A2G A 7 11.976 25.395 -12.048 1.00 0.00 O HETATM 83 C8 A2G A 7 12.325 25.627 -9.674 1.00 0.00 C HETATM 0 HO4 A2G A 7 11.247 20.564 -14.443 1.00 0.00 H new HETATM 0 HO3 A2G A 7 9.615 22.377 -13.462 1.00 0.00 H new HETATM 0 HN2 A2G A 7 12.425 23.116 -9.864 1.00 0.00 H new HETATM 0 H8B A2G A 7 11.545 25.331 -8.972 1.00 0.00 H new HETATM 0 H8A A2G A 7 13.303 25.421 -9.238 1.00 0.00 H new HETATM 0 H8 A2G A 7 12.239 26.693 -9.884 1.00 0.00 H new HETATM 0 H5 A2G A 7 11.981 19.597 -11.109 1.00 0.00 H new HETATM 0 H4 A2G A 7 9.835 20.018 -12.053 1.00 0.00 H new HETATM 0 H3 A2G A 7 10.458 21.854 -10.847 1.00 0.00 H new HETATM 0 H2 A2G A 7 12.194 23.134 -12.900 1.00 0.00 H new HETATM 96 O A2G A 10 21.084 22.927 -9.178 1.00 0.00 O HETATM 97 C1 A2G A 10 19.872 23.340 -9.751 1.00 0.00 C HETATM 98 C2 A2G A 10 19.869 23.025 -11.239 1.00 0.00 C HETATM 99 N2 A2G A 10 18.532 23.334 -11.728 1.00 0.00 N HETATM 100 C3 A2G A 10 20.197 21.538 -11.523 1.00 0.00 C HETATM 101 O3 A2G A 10 20.703 21.418 -12.830 1.00 0.00 O HETATM 102 C4 A2G A 10 21.276 20.949 -10.566 1.00 0.00 C HETATM 103 O4 A2G A 10 22.614 21.065 -11.141 1.00 0.00 O HETATM 104 C5 A2G A 10 21.208 21.524 -9.125 1.00 0.00 C HETATM 105 C6 A2G A 10 22.470 21.197 -8.325 1.00 0.00 C HETATM 106 C7 A2G A 10 18.368 24.355 -12.595 1.00 0.00 C HETATM 107 O7 A2G A 10 19.268 25.064 -13.028 1.00 0.00 O HETATM 108 C8 A2G A 10 16.909 24.566 -13.004 1.00 0.00 C HETATM 0 HO4 A2G A 10 23.174 20.328 -10.818 1.00 0.00 H new HETATM 0 HO3 A2G A 10 21.683 21.422 -12.803 1.00 0.00 H new HETATM 0 HN2 A2G A 10 17.730 22.785 -11.419 1.00 0.00 H new HETATM 0 H8B A2G A 10 16.531 23.663 -13.483 1.00 0.00 H new HETATM 0 H8A A2G A 10 16.311 24.785 -12.119 1.00 0.00 H new HETATM 0 H8 A2G A 10 16.844 25.401 -13.702 1.00 0.00 H new HETATM 0 H5 A2G A 10 20.346 21.070 -8.637 1.00 0.00 H new HETATM 0 H4 A2G A 10 21.046 19.888 -10.464 1.00 0.00 H new HETATM 0 H3 A2G A 10 19.267 20.989 -11.377 1.00 0.00 H new HETATM 0 H2 A2G A 10 20.637 23.615 -11.740 1.00 0.00 H new HETATM 121 O A2G A 13 17.343 30.005 -6.502 1.00 0.00 O HETATM 122 C1 A2G A 13 18.007 29.185 -7.437 1.00 0.00 C HETATM 123 C2 A2G A 13 19.423 28.891 -6.952 1.00 0.00 C HETATM 124 N2 A2G A 13 19.994 27.843 -7.782 1.00 0.00 N HETATM 125 C3 A2G A 13 19.474 28.405 -5.492 1.00 0.00 C HETATM 126 O3 A2G A 13 20.743 28.731 -4.996 1.00 0.00 O HETATM 127 C4 A2G A 13 18.380 29.025 -4.555 1.00 0.00 C HETATM 128 O4 A2G A 13 18.855 30.192 -3.805 1.00 0.00 O HETATM 129 C5 A2G A 13 17.064 29.330 -5.300 1.00 0.00 C HETATM 130 C6 A2G A 13 16.072 30.159 -4.466 1.00 0.00 C HETATM 131 C7 A2G A 13 21.233 28.007 -8.294 1.00 0.00 C HETATM 132 O7 A2G A 13 21.945 28.990 -8.126 1.00 0.00 O HETATM 133 C8 A2G A 13 21.693 26.815 -9.133 1.00 0.00 C HETATM 0 HO4 A2G A 13 18.625 31.010 -4.293 1.00 0.00 H new HETATM 0 HO3 A2G A 13 20.660 29.442 -4.327 1.00 0.00 H new HETATM 0 HN2 A2G A 13 19.465 26.993 -7.976 1.00 0.00 H new HETATM 0 H8B A2G A 13 21.706 25.918 -8.514 1.00 0.00 H new HETATM 0 H8A A2G A 13 21.006 26.670 -9.967 1.00 0.00 H new HETATM 0 H8 A2G A 13 22.695 27.006 -9.517 1.00 0.00 H new HETATM 0 H5 A2G A 13 16.588 28.370 -5.499 1.00 0.00 H new HETATM 0 H4 A2G A 13 18.162 28.251 -3.819 1.00 0.00 H new HETATM 0 H3 A2G A 13 19.275 27.333 -5.496 1.00 0.00 H new HETATM 0 H2 A2G A 13 19.980 29.826 -7.018 1.00 0.00 H new