USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 180:sc= -0.0065 USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= -0.0399 (180deg=-0.448) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0483 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0237 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD Single : A 11 A2G O3 : rot 85:sc= 0.0648 USER MOD Single : A 11 A2G O4 : rot 136:sc= 0.138 USER MOD Single : A 11 A2G O6 : rot 23:sc= 0.715 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.933 -52.922 -20.452 1.00 0.00 C HETATM 2 O ACE A 1 -0.238 -52.663 -19.470 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.188 -52.112 -20.759 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.089 -51.645 -21.739 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.056 -52.771 -20.757 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.317 -51.340 -20.001 1.00 0.00 H new ATOM 7 N PRO A 2 -0.638 -53.892 -21.275 1.00 0.00 N ATOM 8 CA PRO A 2 0.552 -54.767 -21.102 1.00 0.00 C ATOM 9 C PRO A 2 1.804 -53.967 -20.752 1.00 0.00 C ATOM 10 O PRO A 2 1.954 -52.818 -21.168 1.00 0.00 O ATOM 11 CB PRO A 2 0.715 -55.465 -22.462 1.00 0.00 C ATOM 12 CG PRO A 2 -0.384 -54.958 -23.351 1.00 0.00 C ATOM 13 CD PRO A 2 -1.410 -54.261 -22.459 1.00 0.00 C ATOM 0 HA PRO A 2 0.418 -55.469 -20.279 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.692 -55.246 -22.893 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.652 -56.547 -22.350 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.012 -54.265 -24.094 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.846 -55.781 -23.897 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.838 -53.386 -22.948 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.239 -54.923 -22.208 1.00 0.00 H new ATOM 21 N THR A 3 2.698 -54.582 -19.985 1.00 0.00 N ATOM 22 CA THR A 3 3.933 -53.918 -19.584 1.00 0.00 C ATOM 23 C THR A 3 5.079 -54.314 -20.510 1.00 0.00 C ATOM 24 O THR A 3 4.868 -54.978 -21.525 1.00 0.00 O ATOM 25 CB THR A 3 4.285 -54.293 -18.143 1.00 0.00 C ATOM 26 OG1 THR A 3 4.423 -55.695 -18.065 1.00 0.00 O ATOM 27 CG2 THR A 3 3.161 -53.855 -17.203 1.00 0.00 C ATOM 0 H THR A 3 2.592 -55.533 -19.631 1.00 0.00 H new ATOM 0 HA THR A 3 3.782 -52.841 -19.651 1.00 0.00 H new ATOM 0 HB THR A 3 5.212 -53.799 -17.852 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.418 -54.125 -16.179 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.029 -52.775 -17.272 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.234 -54.352 -17.488 1.00 0.00 H new ATOM 34 N THR A 4 6.291 -53.901 -20.153 1.00 0.00 N ATOM 35 CA THR A 4 7.463 -54.219 -20.959 1.00 0.00 C ATOM 36 C THR A 4 8.626 -54.647 -20.068 1.00 0.00 C ATOM 37 O THR A 4 8.626 -54.388 -18.865 1.00 0.00 O ATOM 38 CB THR A 4 7.875 -53.001 -21.788 1.00 0.00 C ATOM 39 OG1 THR A 4 8.101 -51.917 -20.914 1.00 0.00 O ATOM 40 CG2 THR A 4 6.750 -52.628 -22.755 1.00 0.00 C ATOM 0 H THR A 4 6.486 -53.350 -19.317 1.00 0.00 H new ATOM 0 HA THR A 4 7.208 -55.042 -21.626 1.00 0.00 H new ATOM 0 HB THR A 4 8.778 -53.232 -22.354 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.048 -51.760 -23.343 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.550 -53.467 -23.422 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.848 -52.391 -22.190 1.00 0.00 H new ATOM 47 N THR A 5 9.615 -55.301 -20.667 1.00 0.00 N ATOM 48 CA THR A 5 10.778 -55.763 -19.918 1.00 0.00 C ATOM 49 C THR A 5 11.783 -54.629 -19.736 1.00 0.00 C ATOM 50 O THR A 5 11.633 -53.552 -20.313 1.00 0.00 O ATOM 51 CB THR A 5 11.445 -56.926 -20.653 1.00 0.00 C ATOM 52 OG1 THR A 5 12.621 -56.462 -21.301 1.00 0.00 O ATOM 53 CG2 THR A 5 10.480 -57.498 -21.692 1.00 0.00 C ATOM 0 H THR A 5 9.635 -55.522 -21.663 1.00 0.00 H new ATOM 0 HA THR A 5 10.444 -56.099 -18.936 1.00 0.00 H new ATOM 0 HB THR A 5 11.707 -57.705 -19.937 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.051 -57.207 -21.771 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.958 -58.327 -22.215 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.578 -57.854 -21.194 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.215 -56.721 -22.409 1.00 0.00 H new ATOM 61 N PRO A 6 12.796 -54.857 -18.946 1.00 0.00 N ATOM 62 CA PRO A 6 13.859 -53.851 -18.679 1.00 0.00 C ATOM 63 C PRO A 6 14.824 -53.713 -19.853 1.00 0.00 C ATOM 64 O PRO A 6 15.520 -54.663 -20.212 1.00 0.00 O ATOM 65 CB PRO A 6 14.587 -54.383 -17.435 1.00 0.00 C ATOM 66 CG PRO A 6 13.910 -55.664 -17.044 1.00 0.00 C ATOM 67 CD PRO A 6 13.041 -56.102 -18.220 1.00 0.00 C ATOM 0 HA PRO A 6 13.441 -52.856 -18.530 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.642 -54.554 -17.649 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.541 -53.659 -16.622 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.648 -56.430 -16.806 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.302 -55.519 -16.151 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.550 -56.837 -18.844 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.111 -56.560 -17.883 1.00 0.00 H new ATOM 75 N LEU A 7 14.859 -52.525 -20.448 1.00 0.00 N ATOM 76 CA LEU A 7 15.742 -52.274 -21.581 1.00 0.00 C ATOM 77 C LEU A 7 17.189 -52.152 -21.115 1.00 0.00 C ATOM 78 O LEU A 7 17.473 -52.209 -19.919 1.00 0.00 O ATOM 79 CB LEU A 7 15.323 -50.988 -22.294 1.00 0.00 C ATOM 80 CG LEU A 7 15.320 -49.828 -21.297 1.00 0.00 C ATOM 81 CD1 LEU A 7 16.754 -49.349 -21.066 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.482 -48.677 -21.858 1.00 0.00 C ATOM 0 H LEU A 7 14.290 -51.726 -20.167 1.00 0.00 H new ATOM 0 HA LEU A 7 15.664 -53.114 -22.272 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.009 -50.775 -23.114 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.332 -51.108 -22.731 1.00 0.00 H new ATOM 0 HG LEU A 7 14.893 -50.163 -20.352 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.751 -48.522 -20.356 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.352 -50.169 -20.667 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.182 -49.014 -22.011 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.479 -47.850 -21.148 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.909 -48.343 -22.803 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.460 -49.018 -22.022 1.00 0.00 H new ATOM 94 N LYS A 8 18.100 -51.984 -22.068 1.00 0.00 N ATOM 95 CA LYS A 8 19.516 -51.855 -21.743 1.00 0.00 C ATOM 96 C LYS A 8 20.256 -51.119 -22.856 1.00 0.00 C ATOM 97 O LYS A 8 21.476 -51.236 -22.974 1.00 0.00 O ATOM 98 CB LYS A 8 20.135 -53.240 -21.547 1.00 0.00 C ATOM 99 CG LYS A 8 19.642 -54.182 -22.646 1.00 0.00 C ATOM 100 CD LYS A 8 20.330 -55.540 -22.503 1.00 0.00 C ATOM 101 CE LYS A 8 20.087 -56.373 -23.763 1.00 0.00 C ATOM 102 NZ LYS A 8 18.629 -56.388 -24.074 1.00 0.00 N ATOM 0 H LYS A 8 17.886 -51.934 -23.064 1.00 0.00 H new ATOM 0 HA LYS A 8 19.607 -51.282 -20.820 1.00 0.00 H new ATOM 0 HB2 LYS A 8 21.222 -53.171 -21.574 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.865 -53.635 -20.567 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.561 -54.302 -22.578 1.00 0.00 H new ATOM 0 HG3 LYS A 8 19.855 -53.756 -23.627 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.400 -55.402 -22.346 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.945 -56.064 -21.628 1.00 0.00 H new ATOM 0 HE2 LYS A 8 20.644 -55.955 -24.601 1.00 0.00 H new ATOM 0 HE3 LYS A 8 20.449 -57.390 -23.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.412 -57.204 -24.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 18.086 -56.459 -23.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.371 -55.511 -24.569 1.00 0.00 H new HETATM 116 N NH2 A 9 19.586 -50.364 -23.683 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.113 -55.827 -16.459 1.00 0.00 O HETATM 121 C1 A2G A 10 5.750 -56.092 -17.796 1.00 0.00 C HETATM 122 C2 A2G A 10 5.855 -57.599 -18.031 1.00 0.00 C HETATM 123 N2 A2G A 10 5.494 -57.919 -19.407 1.00 0.00 N HETATM 124 C3 A2G A 10 4.922 -58.325 -17.060 1.00 0.00 C HETATM 125 O3 A2G A 10 5.108 -59.728 -17.182 1.00 0.00 O HETATM 126 C4 A2G A 10 5.240 -57.891 -15.628 1.00 0.00 C HETATM 127 O4 A2G A 10 6.536 -58.348 -15.271 1.00 0.00 O HETATM 128 C5 A2G A 10 5.195 -56.364 -15.535 1.00 0.00 C HETATM 129 C6 A2G A 10 5.598 -55.921 -14.127 1.00 0.00 C HETATM 130 O6 A2G A 10 4.648 -56.403 -13.188 1.00 0.00 O HETATM 131 C7 A2G A 10 6.343 -58.549 -20.213 1.00 0.00 C HETATM 132 O7 A2G A 10 7.469 -58.898 -19.858 1.00 0.00 O HETATM 133 C8 A2G A 10 5.841 -58.848 -21.620 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.198 -57.659 -15.489 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.706 -60.042 -16.472 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.573 -57.655 -19.758 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.956 -59.481 -21.563 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.588 -57.914 -22.122 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.620 -59.363 -22.182 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.653 -54.833 -14.078 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.186 -56.015 -15.753 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.503 -58.319 -14.948 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.887 -58.075 -17.295 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.882 -57.922 -17.859 1.00 0.00 H new HETATM 0 H15 A2G A 10 4.907 -56.121 -12.286 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.590 -56.302 -13.885 1.00 0.00 H new HETATM 148 O A2G A 11 9.316 -50.515 -22.331 1.00 0.00 O HETATM 149 C1 A2G A 11 9.339 -51.284 -21.149 1.00 0.00 C HETATM 150 C2 A2G A 11 9.627 -50.346 -19.975 1.00 0.00 C HETATM 151 N2 A2G A 11 9.668 -51.101 -18.728 1.00 0.00 N HETATM 152 C3 A2G A 11 8.535 -49.276 -19.908 1.00 0.00 C HETATM 153 O3 A2G A 11 8.863 -48.328 -18.903 1.00 0.00 O HETATM 154 C4 A2G A 11 8.429 -48.570 -21.261 1.00 0.00 C HETATM 155 O4 A2G A 11 9.620 -47.836 -21.507 1.00 0.00 O HETATM 156 C5 A2G A 11 8.233 -49.611 -22.365 1.00 0.00 C HETATM 157 C6 A2G A 11 8.216 -48.919 -23.730 1.00 0.00 C HETATM 158 O6 A2G A 11 9.541 -48.829 -24.232 1.00 0.00 O HETATM 159 C7 A2G A 11 10.744 -51.082 -17.948 1.00 0.00 C HETATM 160 O7 A2G A 11 11.757 -50.439 -18.222 1.00 0.00 O HETATM 161 C8 A2G A 11 10.699 -51.984 -16.720 1.00 0.00 C HETATM 0 HO4 A2G A 11 9.907 -47.980 -22.433 1.00 0.00 H new HETATM 0 HO3 A2G A 11 9.456 -47.645 -19.279 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.857 -51.653 -18.450 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.862 -51.693 -16.085 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.573 -53.020 -17.034 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.630 -51.885 -16.161 1.00 0.00 H new HETATM 0 H6 A2G A 11 7.782 -47.923 -23.639 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.290 -50.135 -22.209 1.00 0.00 H new HETATM 0 H4 A2G A 11 7.579 -47.888 -21.250 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.581 -49.745 -19.668 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.595 -49.868 -20.121 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.100 -49.511 -23.805 1.00 0.00 H new HETATM 0 H14 A2G A 11 7.590 -49.478 -24.425 1.00 0.00 H new