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= 0.0878 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.507 -53.501 -20.549 1.00 0.00 N ATOM 8 CA PRO A 2 0.722 -54.303 -20.798 1.00 0.00 C ATOM 9 C PRO A 2 1.970 -53.647 -20.206 1.00 0.00 C ATOM 10 O PRO A 2 1.908 -52.544 -19.664 1.00 0.00 O ATOM 11 CB PRO A 2 0.827 -54.379 -22.330 1.00 0.00 C ATOM 12 CG PRO A 2 -0.336 -53.613 -22.889 1.00 0.00 C ATOM 13 CD PRO A 2 -1.329 -53.384 -21.751 1.00 0.00 C ATOM 0 HA PRO A 2 0.659 -55.284 -20.326 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.770 -53.953 -22.673 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.804 -55.415 -22.667 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.004 -52.662 -23.304 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.806 -54.168 -23.701 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.800 -52.403 -21.821 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.130 -54.123 -21.763 1.00 0.00 H new ATOM 21 N THR A 3 3.100 -54.339 -20.323 1.00 0.00 N ATOM 22 CA THR A 3 4.368 -53.831 -19.805 1.00 0.00 C ATOM 23 C THR A 3 5.517 -54.217 -20.731 1.00 0.00 C ATOM 24 O THR A 3 5.308 -54.843 -21.771 1.00 0.00 O ATOM 25 CB THR A 3 4.632 -54.368 -18.393 1.00 0.00 C ATOM 26 OG1 THR A 3 4.701 -55.777 -18.443 1.00 0.00 O ATOM 27 CG2 THR A 3 3.479 -53.947 -17.478 1.00 0.00 C ATOM 0 H THR A 3 3.164 -55.253 -20.772 1.00 0.00 H new ATOM 0 HA THR A 3 4.302 -52.744 -19.758 1.00 0.00 H new ATOM 0 HB THR A 3 5.571 -53.968 -18.009 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.871 -56.128 -17.544 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.657 -54.324 -16.471 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.414 -52.859 -17.452 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.544 -54.357 -17.859 1.00 0.00 H new ATOM 34 N THR A 4 6.731 -53.846 -20.336 1.00 0.00 N ATOM 35 CA THR A 4 7.918 -54.157 -21.125 1.00 0.00 C ATOM 36 C THR A 4 9.054 -54.633 -20.225 1.00 0.00 C ATOM 37 O THR A 4 9.077 -54.345 -19.029 1.00 0.00 O ATOM 38 CB THR A 4 8.366 -52.928 -21.920 1.00 0.00 C ATOM 39 OG1 THR A 4 8.087 -51.771 -21.158 1.00 0.00 O ATOM 40 CG2 THR A 4 7.588 -52.867 -23.237 1.00 0.00 C ATOM 0 H THR A 4 6.918 -53.331 -19.476 1.00 0.00 H new ATOM 0 HA THR A 4 7.664 -54.957 -21.820 1.00 0.00 H new ATOM 0 HB THR A 4 9.434 -52.988 -22.132 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.371 -50.976 -21.655 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.904 -51.993 -23.806 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.784 -53.768 -23.818 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.521 -52.796 -23.026 1.00 0.00 H new ATOM 47 N THR A 5 9.998 -55.359 -20.815 1.00 0.00 N ATOM 48 CA THR A 5 11.138 -55.871 -20.064 1.00 0.00 C ATOM 49 C THR A 5 12.219 -54.803 -19.932 1.00 0.00 C ATOM 50 O THR A 5 12.305 -53.887 -20.750 1.00 0.00 O ATOM 51 CB THR A 5 11.715 -57.100 -20.771 1.00 0.00 C ATOM 52 OG1 THR A 5 11.456 -57.006 -22.165 1.00 0.00 O ATOM 53 CG2 THR A 5 11.067 -58.367 -20.213 1.00 0.00 C ATOM 0 H THR A 5 9.997 -55.605 -21.805 1.00 0.00 H new ATOM 0 HA THR A 5 10.798 -56.149 -19.067 1.00 0.00 H new ATOM 0 HB THR A 5 12.791 -57.144 -20.602 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.826 -57.791 -22.620 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.480 -59.240 -20.719 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.268 -58.438 -19.144 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.990 -58.328 -20.378 1.00 0.00 H new ATOM 61 N PRO A 6 13.038 -54.909 -18.922 1.00 0.00 N ATOM 62 CA PRO A 6 14.136 -53.940 -18.663 1.00 0.00 C ATOM 63 C PRO A 6 14.903 -53.592 -19.938 1.00 0.00 C ATOM 64 O PRO A 6 15.508 -54.461 -20.565 1.00 0.00 O ATOM 65 CB PRO A 6 15.050 -54.654 -17.655 1.00 0.00 C ATOM 66 CG PRO A 6 14.438 -55.997 -17.384 1.00 0.00 C ATOM 67 CD PRO A 6 13.005 -55.965 -17.912 1.00 0.00 C ATOM 0 HA PRO A 6 13.753 -52.991 -18.287 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.057 -54.763 -18.057 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.135 -54.076 -16.735 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.010 -56.785 -17.875 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.448 -56.214 -16.316 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.714 -56.923 -18.342 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.290 -55.741 -17.120 1.00 0.00 H new