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 96:sc= 0.299 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.261 USER MOD Single : A 10 A2G O3 : rot 104:sc= 0.34 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.275 USER MOD Single : A 13 A2G O3 : rot 112:sc= 0.256 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.281 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 61.403 13.017 -16.083 1.00 0.00 C HETATM 2 O ACE A 0 60.666 12.206 -16.647 1.00 0.00 O HETATM 3 CH3 ACE A 0 61.989 14.232 -16.777 1.00 0.00 C HETATM 0 H1 ACE A 0 61.656 15.137 -16.269 1.00 0.00 H new HETATM 0 H2 ACE A 0 63.077 14.178 -16.747 1.00 0.00 H new HETATM 0 H3 ACE A 0 61.655 14.255 -17.814 1.00 0.00 H new ATOM 7 N SER A 1 61.764 12.913 -14.803 1.00 0.00 N ATOM 8 CA SER A 1 61.301 11.811 -13.960 1.00 0.00 C ATOM 9 C SER A 1 59.894 12.067 -13.428 1.00 0.00 C ATOM 10 O SER A 1 59.380 13.186 -13.504 1.00 0.00 O ATOM 11 CB SER A 1 62.257 11.604 -12.783 1.00 0.00 C ATOM 12 OG SER A 1 62.070 12.615 -11.811 1.00 0.00 O ATOM 0 H SER A 1 62.375 13.578 -14.328 1.00 0.00 H new ATOM 0 HA SER A 1 61.279 10.914 -14.578 1.00 0.00 H new ATOM 0 HB2 SER A 1 62.086 10.625 -12.336 1.00 0.00 H new ATOM 0 HB3 SER A 1 63.288 11.617 -13.137 1.00 0.00 H new ATOM 17 N THR A 2 59.281 11.020 -12.882 1.00 0.00 N ATOM 18 CA THR A 2 57.937 11.115 -12.321 1.00 0.00 C ATOM 19 C THR A 2 58.005 11.340 -10.801 1.00 0.00 C ATOM 20 O THR A 2 59.021 11.810 -10.285 1.00 0.00 O ATOM 21 CB THR A 2 57.163 9.837 -12.659 1.00 0.00 C ATOM 22 OG1 THR A 2 57.987 8.708 -12.463 1.00 0.00 O ATOM 23 CG2 THR A 2 56.667 9.798 -14.087 1.00 0.00 C ATOM 0 H THR A 2 59.697 10.091 -12.816 1.00 0.00 H new ATOM 0 HA THR A 2 57.416 11.968 -12.755 1.00 0.00 H new ATOM 0 HB THR A 2 56.299 9.827 -11.995 1.00 0.00 H new ATOM 0 HG21 THR A 2 56.128 8.867 -14.259 1.00 0.00 H new ATOM 0 HG22 THR A 2 56.000 10.642 -14.264 1.00 0.00 H new ATOM 0 HG23 THR A 2 57.515 9.857 -14.769 1.00 0.00 H new ATOM 30 N THR A 3 56.923 11.010 -10.091 1.00 0.00 N ATOM 31 CA THR A 3 56.855 11.177 -8.647 1.00 0.00 C ATOM 32 C THR A 3 57.110 9.853 -7.946 1.00 0.00 C ATOM 33 O THR A 3 56.707 8.797 -8.435 1.00 0.00 O ATOM 34 CB THR A 3 55.468 11.689 -8.265 1.00 0.00 C ATOM 35 OG1 THR A 3 54.480 10.984 -9.002 1.00 0.00 O ATOM 36 CG2 THR A 3 55.280 13.164 -8.542 1.00 0.00 C ATOM 0 H THR A 3 56.075 10.621 -10.504 1.00 0.00 H new ATOM 0 HA THR A 3 57.617 11.892 -8.338 1.00 0.00 H new ATOM 0 HB THR A 3 55.369 11.527 -7.192 1.00 0.00 H new ATOM 0 HG21 THR A 3 54.274 13.464 -8.248 1.00 0.00 H new ATOM 0 HG22 THR A 3 56.011 13.737 -7.972 1.00 0.00 H new ATOM 0 HG23 THR A 3 55.419 13.355 -9.606 1.00 0.00 H new ATOM 43 N ALA A 4 57.769 9.907 -6.796 1.00 0.00 N ATOM 44 CA ALA A 4 58.052 8.708 -6.042 1.00 0.00 C ATOM 45 C ALA A 4 56.863 8.341 -5.151 1.00 0.00 C ATOM 46 O ALA A 4 55.708 8.529 -5.541 1.00 0.00 O ATOM 47 CB ALA A 4 59.331 8.895 -5.230 1.00 0.00 C ATOM 0 H ALA A 4 58.114 10.768 -6.372 1.00 0.00 H new ATOM 0 HA ALA A 4 58.209 7.878 -6.731 1.00 0.00 H new ATOM 0 HB1 ALA A 4 59.539 7.987 -4.664 1.00 0.00 H new ATOM 0 HB2 ALA A 4 60.163 9.101 -5.904 1.00 0.00 H new ATOM 0 HB3 ALA A 4 59.206 9.731 -4.542 1.00 0.00 H new ATOM 53 N VAL A 5 57.148 7.821 -3.963 1.00 0.00 N ATOM 54 CA VAL A 5 56.102 7.431 -3.017 1.00 0.00 C ATOM 55 C VAL A 5 56.562 7.607 -1.570 1.00 0.00 C ATOM 56 O VAL A 5 57.679 7.150 -1.243 1.00 0.00 O ATOM 57 CB VAL A 5 55.652 5.966 -3.228 1.00 0.00 C ATOM 58 CG1 VAL A 5 54.675 5.864 -4.391 1.00 0.00 C ATOM 59 CG2 VAL A 5 56.853 5.053 -3.455 1.00 0.00 C ATOM 60 OXT VAL A 5 55.801 8.199 -0.776 1.00 0.00 O ATOM 0 H VAL A 5 58.098 7.658 -3.628 1.00 0.00 H new ATOM 0 HA VAL A 5 55.256 8.091 -3.208 1.00 0.00 H new ATOM 0 HB VAL A 5 55.143 5.637 -2.322 1.00 0.00 H new ATOM 0 HG11 VAL A 5 54.372 4.825 -4.521 1.00 0.00 H new ATOM 0 HG12 VAL A 5 53.797 6.475 -4.183 1.00 0.00 H new ATOM 0 HG13 VAL A 5 55.156 6.219 -5.303 1.00 0.00 H new ATOM 0 HG21 VAL A 5 56.509 4.029 -3.601 1.00 0.00 H new ATOM 0 HG22 VAL A 5 57.398 5.382 -4.340 1.00 0.00 H new ATOM 0 HG23 VAL A 5 57.511 5.095 -2.587 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 64.267 12.402 -11.119 1.00 0.00 O HETATM 72 C1 A2G A 7 62.928 12.488 -10.691 1.00 0.00 C HETATM 73 C2 A2G A 7 62.707 13.721 -9.800 1.00 0.00 C HETATM 74 N2 A2G A 7 61.277 13.988 -9.763 1.00 0.00 N HETATM 75 C3 A2G A 7 63.421 15.002 -10.295 1.00 0.00 C HETATM 76 O3 A2G A 7 63.714 15.788 -9.164 1.00 0.00 O HETATM 77 C4 A2G A 7 64.740 14.742 -11.064 1.00 0.00 C HETATM 78 O4 A2G A 7 65.891 14.725 -10.168 1.00 0.00 O HETATM 79 C5 A2G A 7 64.653 13.476 -11.934 1.00 0.00 C HETATM 80 C6 A2G A 7 65.990 13.127 -12.593 1.00 0.00 C HETATM 81 C7 A2G A 7 60.677 14.214 -8.575 1.00 0.00 C HETATM 82 O7 A2G A 7 61.238 14.213 -7.486 1.00 0.00 O HETATM 83 C8 A2G A 7 59.177 14.484 -8.707 1.00 0.00 C HETATM 0 HO4 A2G A 7 66.080 13.803 -9.896 1.00 0.00 H new HETATM 0 HO3 A2G A 7 64.636 15.618 -8.878 1.00 0.00 H new HETATM 0 HN2 A2G A 7 60.733 14.004 -10.626 1.00 0.00 H new HETATM 0 H8B A2G A 7 59.019 15.364 -9.331 1.00 0.00 H new HETATM 0 H8A A2G A 7 58.691 13.623 -9.165 1.00 0.00 H new HETATM 0 H8 A2G A 7 58.750 14.658 -7.719 1.00 0.00 H new HETATM 0 H5 A2G A 7 63.929 13.665 -12.726 1.00 0.00 H new HETATM 0 H4 A2G A 7 64.889 15.578 -11.748 1.00 0.00 H new HETATM 0 H3 A2G A 7 62.749 15.493 -10.999 1.00 0.00 H new HETATM 0 H2 A2G A 7 63.129 13.487 -8.823 1.00 0.00 H new HETATM 96 O A2G A 10 56.625 6.862 -12.239 1.00 0.00 O HETATM 97 C1 A2G A 10 57.448 7.770 -11.548 1.00 0.00 C HETATM 98 C2 A2G A 10 58.616 7.032 -10.900 1.00 0.00 C HETATM 99 N2 A2G A 10 59.557 8.026 -10.402 1.00 0.00 N HETATM 100 C3 A2G A 10 59.365 6.121 -11.892 1.00 0.00 C HETATM 101 O3 A2G A 10 60.024 5.123 -11.139 1.00 0.00 O HETATM 102 C4 A2G A 10 58.437 5.419 -12.920 1.00 0.00 C HETATM 103 O4 A2G A 10 57.998 4.110 -12.442 1.00 0.00 O HETATM 104 C5 A2G A 10 57.258 6.320 -13.373 1.00 0.00 C HETATM 105 C6 A2G A 10 56.212 5.569 -14.208 1.00 0.00 C HETATM 106 C7 A2G A 10 59.950 7.980 -9.112 1.00 0.00 C HETATM 107 O7 A2G A 10 59.577 7.155 -8.288 1.00 0.00 O HETATM 108 C8 A2G A 10 60.944 9.088 -8.751 1.00 0.00 C HETATM 0 HO4 A2G A 10 57.128 4.198 -11.999 1.00 0.00 H new HETATM 0 HO3 A2G A 10 59.536 4.277 -11.219 1.00 0.00 H new HETATM 0 HN2 A2G A 10 59.916 8.751 -11.023 1.00 0.00 H new HETATM 0 H8B A2G A 10 61.835 8.994 -9.372 1.00 0.00 H new HETATM 0 H8A A2G A 10 60.483 10.061 -8.922 1.00 0.00 H new HETATM 0 H8 A2G A 10 61.223 8.999 -7.701 1.00 0.00 H new HETATM 0 H5 A2G A 10 57.682 7.101 -14.004 1.00 0.00 H new HETATM 0 H4 A2G A 10 59.032 5.243 -13.816 1.00 0.00 H new HETATM 0 H3 A2G A 10 60.049 6.750 -12.462 1.00 0.00 H new HETATM 0 H2 A2G A 10 58.215 6.403 -10.105 1.00 0.00 H new HETATM 121 O A2G A 13 52.451 11.507 -8.019 1.00 0.00 O HETATM 122 C1 A2G A 13 53.408 10.490 -8.212 1.00 0.00 C HETATM 123 C2 A2G A 13 52.776 9.318 -8.965 1.00 0.00 C HETATM 124 N2 A2G A 13 53.831 8.405 -9.383 1.00 0.00 N HETATM 125 C3 A2G A 13 51.994 9.753 -10.225 1.00 0.00 C HETATM 126 O3 A2G A 13 51.023 8.771 -10.483 1.00 0.00 O HETATM 127 C4 A2G A 13 51.286 11.146 -10.099 1.00 0.00 C HETATM 128 O4 A2G A 13 49.894 11.044 -9.653 1.00 0.00 O HETATM 129 C5 A2G A 13 52.093 12.133 -9.226 1.00 0.00 C HETATM 130 C6 A2G A 13 51.354 13.450 -8.923 1.00 0.00 C HETATM 131 C7 A2G A 13 53.682 7.082 -9.148 1.00 0.00 C HETATM 132 O7 A2G A 13 52.717 6.566 -8.597 1.00 0.00 O HETATM 133 C8 A2G A 13 54.861 6.246 -9.650 1.00 0.00 C HETATM 0 HO4 A2G A 13 49.854 11.148 -8.679 1.00 0.00 H new HETATM 0 HO3 A2G A 13 50.130 9.145 -10.330 1.00 0.00 H new HETATM 0 HN2 A2G A 13 54.669 8.758 -9.846 1.00 0.00 H new HETATM 0 H8B A2G A 13 54.969 6.379 -10.726 1.00 0.00 H new HETATM 0 H8A A2G A 13 55.775 6.569 -9.151 1.00 0.00 H new HETATM 0 H8 A2G A 13 54.680 5.194 -9.431 1.00 0.00 H new HETATM 0 H5 A2G A 13 52.976 12.403 -9.805 1.00 0.00 H new HETATM 0 H4 A2G A 13 51.255 11.555 -11.109 1.00 0.00 H new HETATM 0 H3 A2G A 13 52.717 9.857 -11.034 1.00 0.00 H new HETATM 0 H2 A2G A 13 52.069 8.847 -8.282 1.00 0.00 H new