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= 0.105 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.061 -54.460 -19.919 1.00 0.00 N ATOM 8 CA PRO A 2 0.808 -53.853 -20.964 1.00 0.00 C ATOM 9 C PRO A 2 2.070 -53.235 -20.369 1.00 0.00 C ATOM 10 O PRO A 2 2.035 -52.129 -19.828 1.00 0.00 O ATOM 11 CB PRO A 2 -0.072 -52.776 -21.618 1.00 0.00 C ATOM 12 CG PRO A 2 -1.401 -52.816 -20.924 1.00 0.00 C ATOM 13 CD PRO A 2 -1.228 -53.624 -19.641 1.00 0.00 C ATOM 0 HA PRO A 2 1.160 -54.599 -21.676 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.385 -51.792 -21.519 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.188 -52.968 -22.685 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.745 -51.807 -20.697 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.154 -53.273 -21.566 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.063 -52.978 -18.779 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.110 -54.226 -19.424 1.00 0.00 H new ATOM 21 N THR A 3 3.182 -53.955 -20.472 1.00 0.00 N ATOM 22 CA THR A 3 4.449 -53.466 -19.941 1.00 0.00 C ATOM 23 C THR A 3 5.603 -53.869 -20.852 1.00 0.00 C ATOM 24 O THR A 3 5.393 -54.452 -21.915 1.00 0.00 O ATOM 25 CB THR A 3 4.681 -54.034 -18.538 1.00 0.00 C ATOM 26 OG1 THR A 3 4.713 -55.443 -18.622 1.00 0.00 O ATOM 27 CG2 THR A 3 3.534 -53.621 -17.615 1.00 0.00 C ATOM 0 H THR A 3 3.232 -54.872 -20.915 1.00 0.00 H new ATOM 0 HA THR A 3 4.405 -52.378 -19.890 1.00 0.00 H new ATOM 0 HB THR A 3 5.621 -53.652 -18.140 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.863 -55.821 -17.730 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.704 -54.028 -16.618 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.485 -52.534 -17.559 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.593 -54.007 -18.008 1.00 0.00 H new ATOM 34 N THR A 4 6.823 -53.554 -20.427 1.00 0.00 N ATOM 35 CA THR A 4 8.005 -53.888 -21.214 1.00 0.00 C ATOM 36 C THR A 4 9.109 -54.436 -20.317 1.00 0.00 C ATOM 37 O THR A 4 9.136 -54.167 -19.116 1.00 0.00 O ATOM 38 CB THR A 4 8.512 -52.646 -21.950 1.00 0.00 C ATOM 39 OG1 THR A 4 8.219 -51.508 -21.168 1.00 0.00 O ATOM 40 CG2 THR A 4 7.802 -52.514 -23.298 1.00 0.00 C ATOM 0 H THR A 4 7.018 -53.072 -19.550 1.00 0.00 H new ATOM 0 HA THR A 4 7.730 -54.653 -21.940 1.00 0.00 H new ATOM 0 HB THR A 4 9.586 -52.733 -22.114 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.540 -50.704 -21.627 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.168 -51.628 -23.817 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.003 -53.398 -23.903 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.728 -52.422 -23.136 1.00 0.00 H new ATOM 47 N THR A 5 10.018 -55.205 -20.907 1.00 0.00 N ATOM 48 CA THR A 5 11.120 -55.786 -20.150 1.00 0.00 C ATOM 49 C THR A 5 12.254 -54.778 -19.993 1.00 0.00 C ATOM 50 O THR A 5 12.398 -53.859 -20.801 1.00 0.00 O ATOM 51 CB THR A 5 11.642 -57.037 -20.862 1.00 0.00 C ATOM 52 OG1 THR A 5 11.407 -56.917 -22.258 1.00 0.00 O ATOM 53 CG2 THR A 5 10.918 -58.272 -20.325 1.00 0.00 C ATOM 0 H THR A 5 10.014 -55.439 -21.900 1.00 0.00 H new ATOM 0 HA THR A 5 10.751 -56.058 -19.161 1.00 0.00 H new ATOM 0 HB THR A 5 12.712 -57.139 -20.680 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.742 -57.716 -22.716 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.291 -59.162 -20.833 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.099 -58.363 -19.254 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.848 -58.173 -20.505 1.00 0.00 H new ATOM 61 N PRO A 6 13.052 -54.936 -18.974 1.00 0.00 N ATOM 62 CA PRO A 6 14.196 -54.028 -18.690 1.00 0.00 C ATOM 63 C PRO A 6 14.997 -53.708 -19.950 1.00 0.00 C ATOM 64 O PRO A 6 15.770 -54.535 -20.431 1.00 0.00 O ATOM 65 CB PRO A 6 15.057 -54.799 -17.677 1.00 0.00 C ATOM 66 CG PRO A 6 14.372 -56.112 -17.429 1.00 0.00 C ATOM 67 CD PRO A 6 12.951 -56.000 -17.976 1.00 0.00 C ATOM 0 HA PRO A 6 13.859 -53.064 -18.309 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.063 -54.956 -18.066 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.159 -54.236 -16.749 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.909 -56.923 -17.921 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.356 -56.340 -16.363 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.617 -56.937 -18.421 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.238 -55.748 -17.191 1.00 0.00 H new