USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 38 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 25:sc= 0.162 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.61 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.056 -10.270 -46.199 1.00 0.00 N ATOM 22 CA THR A 3 -30.320 -9.881 -46.813 1.00 0.00 C ATOM 23 C THR A 3 -31.058 -11.107 -47.342 1.00 0.00 C ATOM 24 O THR A 3 -32.268 -11.243 -47.156 1.00 0.00 O ATOM 25 CB THR A 3 -30.066 -8.902 -47.960 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.304 -7.802 -47.481 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.401 -8.398 -48.511 1.00 0.00 C ATOM 0 HA THR A 3 -30.936 -9.398 -46.055 1.00 0.00 H new ATOM 0 HB THR A 3 -29.517 -9.408 -48.754 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.788 -8.079 -46.695 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.217 -7.701 -49.328 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.985 -9.242 -48.879 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.954 -7.892 -47.719 1.00 0.00 H new ATOM 35 N THR A 4 -30.322 -11.995 -48.000 1.00 0.00 N ATOM 36 CA THR A 4 -30.918 -13.207 -48.553 1.00 0.00 C ATOM 37 C THR A 4 -29.885 -14.327 -48.622 1.00 0.00 C ATOM 38 O THR A 4 -28.942 -14.366 -47.832 1.00 0.00 O ATOM 39 CB THR A 4 -31.465 -12.928 -49.954 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.250 -14.032 -50.382 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.305 -12.717 -50.927 1.00 0.00 C ATOM 0 H THR A 4 -29.320 -11.901 -48.163 1.00 0.00 H new ATOM 0 HA THR A 4 -31.734 -13.519 -47.901 1.00 0.00 H new ATOM 0 HB THR A 4 -32.082 -12.030 -49.930 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.603 -13.854 -51.279 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.698 -12.518 -51.924 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.704 -11.869 -50.598 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.685 -13.613 -50.953 1.00 0.00 H new ATOM 49 N THR A 5 -30.070 -15.237 -49.573 1.00 0.00 N ATOM 50 CA THR A 5 -29.150 -16.357 -49.734 1.00 0.00 C ATOM 51 C THR A 5 -29.109 -16.812 -51.189 1.00 0.00 C ATOM 52 O THR A 5 -30.044 -16.573 -51.954 1.00 0.00 O ATOM 53 CB THR A 5 -29.586 -17.524 -48.844 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.964 -17.753 -49.045 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.354 -17.171 -47.375 1.00 0.00 C ATOM 0 H THR A 5 -30.842 -15.222 -50.239 1.00 0.00 H new ATOM 0 HA THR A 5 -28.153 -16.029 -49.440 1.00 0.00 H new ATOM 0 HB THR A 5 -29.008 -18.413 -49.098 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.257 -18.500 -48.482 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.666 -18.005 -46.747 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.295 -16.970 -47.212 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.935 -16.286 -47.117 1.00 0.00 H new ATOM 62 N PRO A 6 -28.045 -17.462 -51.578 1.00 0.00 N ATOM 63 CA PRO A 6 -27.864 -17.964 -52.966 1.00 0.00 C ATOM 64 C PRO A 6 -29.126 -18.639 -53.499 1.00 0.00 C ATOM 65 O PRO A 6 -29.576 -19.648 -52.958 1.00 0.00 O ATOM 66 CB PRO A 6 -26.708 -18.972 -52.862 1.00 0.00 C ATOM 67 CG PRO A 6 -26.283 -19.005 -51.422 1.00 0.00 C ATOM 68 CD PRO A 6 -26.897 -17.788 -50.734 1.00 0.00 C ATOM 0 HA PRO A 6 -27.655 -17.152 -53.662 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.027 -19.960 -53.193 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.878 -18.674 -53.502 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.619 -19.925 -50.944 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.196 -18.983 -51.342 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.202 -18.016 -49.712 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.191 -16.959 -50.679 1.00 0.00 H new ATOM 76 N LEU A 7 -29.689 -18.074 -54.562 1.00 0.00 N ATOM 77 CA LEU A 7 -30.898 -18.629 -55.158 1.00 0.00 C ATOM 78 C LEU A 7 -30.586 -19.928 -55.893 1.00 0.00 C ATOM 79 O LEU A 7 -29.557 -20.044 -56.559 1.00 0.00 O ATOM 80 CB LEU A 7 -31.508 -17.623 -56.135 1.00 0.00 C ATOM 81 CG LEU A 7 -32.700 -18.261 -56.850 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.853 -17.258 -56.918 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.288 -18.661 -58.268 1.00 0.00 C ATOM 0 H LEU A 7 -29.331 -17.239 -55.025 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.610 -18.838 -54.360 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.828 -16.729 -55.600 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.760 -17.308 -56.863 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.022 -19.146 -56.301 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.702 -17.714 -57.428 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.147 -16.972 -55.908 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.533 -16.372 -57.467 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.137 -19.116 -58.779 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.966 -17.776 -58.817 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.467 -19.377 -58.220 1.00 0.00 H new