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= -0.829 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.685 -53.977 -19.944 1.00 0.00 N ATOM 8 CA PRO A 2 0.377 -53.786 -20.967 1.00 0.00 C ATOM 9 C PRO A 2 1.653 -53.205 -20.365 1.00 0.00 C ATOM 10 O PRO A 2 1.647 -52.103 -19.815 1.00 0.00 O ATOM 11 CB PRO A 2 -0.239 -52.810 -21.983 1.00 0.00 C ATOM 12 CG PRO A 2 -1.624 -52.490 -21.498 1.00 0.00 C ATOM 13 CD PRO A 2 -1.720 -52.950 -20.046 1.00 0.00 C ATOM 0 HA PRO A 2 0.674 -54.733 -21.417 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.362 -51.904 -22.061 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.272 -53.257 -22.977 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.819 -51.420 -21.575 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.371 -52.995 -22.110 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.540 -52.129 -19.352 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.707 -53.351 -19.816 1.00 0.00 H new ATOM 21 N THR A 3 2.747 -53.953 -20.473 1.00 0.00 N ATOM 22 CA THR A 3 4.025 -53.502 -19.934 1.00 0.00 C ATOM 23 C THR A 3 5.172 -53.928 -20.847 1.00 0.00 C ATOM 24 O THR A 3 4.948 -54.503 -21.913 1.00 0.00 O ATOM 25 CB THR A 3 4.239 -54.087 -18.536 1.00 0.00 C ATOM 26 OG1 THR A 3 4.217 -55.495 -18.629 1.00 0.00 O ATOM 27 CG2 THR A 3 3.111 -53.636 -17.608 1.00 0.00 C ATOM 0 H THR A 3 2.775 -54.867 -20.925 1.00 0.00 H new ATOM 0 HA THR A 3 4.008 -52.414 -19.873 1.00 0.00 H new ATOM 0 HB THR A 3 5.194 -53.744 -18.138 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.355 -55.884 -17.740 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.268 -54.055 -16.614 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.104 -52.548 -17.546 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.156 -53.983 -18.001 1.00 0.00 H new ATOM 34 N THR A 4 6.397 -53.643 -20.422 1.00 0.00 N ATOM 35 CA THR A 4 7.572 -54.002 -21.209 1.00 0.00 C ATOM 36 C THR A 4 8.663 -54.576 -20.312 1.00 0.00 C ATOM 37 O THR A 4 8.718 -54.280 -19.118 1.00 0.00 O ATOM 38 CB THR A 4 8.105 -52.769 -21.942 1.00 0.00 C ATOM 39 OG1 THR A 4 8.534 -51.826 -20.985 1.00 0.00 O ATOM 40 CG2 THR A 4 6.993 -52.145 -22.786 1.00 0.00 C ATOM 0 H THR A 4 6.603 -53.168 -19.543 1.00 0.00 H new ATOM 0 HA THR A 4 7.282 -54.760 -21.937 1.00 0.00 H new ATOM 0 HB THR A 4 8.931 -53.059 -22.591 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.880 -51.031 -21.442 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.379 -51.268 -23.305 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.639 -52.872 -23.516 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.167 -51.849 -22.139 1.00 0.00 H new ATOM 47 N THR A 5 9.531 -55.396 -20.895 1.00 0.00 N ATOM 48 CA THR A 5 10.616 -56.009 -20.137 1.00 0.00 C ATOM 49 C THR A 5 11.791 -55.045 -20.011 1.00 0.00 C ATOM 50 O THR A 5 11.979 -54.163 -20.849 1.00 0.00 O ATOM 51 CB THR A 5 11.079 -57.292 -20.831 1.00 0.00 C ATOM 52 OG1 THR A 5 10.987 -58.379 -19.920 1.00 0.00 O ATOM 53 CG2 THR A 5 12.527 -57.131 -21.294 1.00 0.00 C ATOM 0 H THR A 5 9.505 -55.650 -21.882 1.00 0.00 H new ATOM 0 HA THR A 5 10.247 -56.249 -19.140 1.00 0.00 H new ATOM 0 HB THR A 5 10.445 -57.487 -21.696 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.281 -59.202 -20.362 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.855 -58.046 -21.788 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.595 -56.297 -21.992 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.165 -56.935 -20.432 1.00 0.00 H new ATOM 61 N PRO A 6 12.578 -55.202 -18.981 1.00 0.00 N ATOM 62 CA PRO A 6 13.756 -54.332 -18.722 1.00 0.00 C ATOM 63 C PRO A 6 14.575 -54.086 -19.985 1.00 0.00 C ATOM 64 O PRO A 6 15.347 -54.945 -20.414 1.00 0.00 O ATOM 65 CB PRO A 6 14.581 -55.104 -17.679 1.00 0.00 C ATOM 66 CG PRO A 6 13.843 -56.379 -17.392 1.00 0.00 C ATOM 67 CD PRO A 6 12.429 -56.226 -17.949 1.00 0.00 C ATOM 0 HA PRO A 6 13.455 -53.343 -18.376 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.581 -55.314 -18.057 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.701 -54.515 -16.770 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.348 -57.227 -17.855 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.814 -56.572 -16.320 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.057 -57.163 -18.364 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.724 -55.918 -17.177 1.00 0.00 H new