USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 33 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0065 USER MOD ----------------------------------------------------------------- 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 HG1 THR A 3 4.651 -55.951 -17.147 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 HG1 THR A 4 8.368 -51.129 -21.432 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