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 -15:sc= 0.564 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.425 -55.429 -20.779 1.00 0.00 N ATOM 8 CA PRO A 2 0.942 -55.688 -21.305 1.00 0.00 C ATOM 9 C PRO A 2 1.937 -54.617 -20.867 1.00 0.00 C ATOM 10 O PRO A 2 1.760 -53.434 -21.162 1.00 0.00 O ATOM 11 CB PRO A 2 0.773 -55.683 -22.833 1.00 0.00 C ATOM 12 CG PRO A 2 -0.678 -55.418 -23.113 1.00 0.00 C ATOM 13 CD PRO A 2 -1.443 -55.627 -21.809 1.00 0.00 C ATOM 0 HA PRO A 2 1.345 -56.628 -20.927 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.400 -54.916 -23.288 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.080 -56.639 -23.258 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.818 -54.402 -23.481 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.048 -56.091 -23.887 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.262 -54.915 -21.706 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.879 -56.624 -21.755 1.00 0.00 H new ATOM 21 N THR A 3 2.980 -55.038 -20.161 1.00 0.00 N ATOM 22 CA THR A 3 3.996 -54.105 -19.687 1.00 0.00 C ATOM 23 C THR A 3 5.180 -54.069 -20.649 1.00 0.00 C ATOM 24 O THR A 3 5.191 -54.767 -21.662 1.00 0.00 O ATOM 25 CB THR A 3 4.479 -54.521 -18.295 1.00 0.00 C ATOM 26 OG1 THR A 3 5.054 -55.807 -18.384 1.00 0.00 O ATOM 27 CG2 THR A 3 3.294 -54.575 -17.330 1.00 0.00 C ATOM 0 H THR A 3 3.144 -56.012 -19.905 1.00 0.00 H new ATOM 0 HA THR A 3 3.554 -53.110 -19.635 1.00 0.00 H new ATOM 0 HB THR A 3 5.210 -53.799 -17.930 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.370 -56.086 -17.499 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.643 -54.872 -16.341 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.828 -53.591 -17.270 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.565 -55.301 -17.690 1.00 0.00 H new ATOM 34 N THR A 4 6.175 -53.250 -20.323 1.00 0.00 N ATOM 35 CA THR A 4 7.358 -53.128 -21.167 1.00 0.00 C ATOM 36 C THR A 4 8.624 -53.110 -20.315 1.00 0.00 C ATOM 37 O THR A 4 8.659 -52.489 -19.252 1.00 0.00 O ATOM 38 CB THR A 4 7.280 -51.845 -21.997 1.00 0.00 C ATOM 39 OG1 THR A 4 7.298 -50.739 -21.120 1.00 0.00 O ATOM 40 CG2 THR A 4 5.977 -51.821 -22.795 1.00 0.00 C ATOM 0 H THR A 4 6.186 -52.665 -19.487 1.00 0.00 H new ATOM 0 HA THR A 4 7.395 -53.989 -21.835 1.00 0.00 H new ATOM 0 HB THR A 4 8.125 -51.803 -22.684 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.250 -49.909 -21.639 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.928 -50.905 -23.384 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.943 -52.683 -23.461 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.130 -51.858 -22.110 1.00 0.00 H new ATOM 47 N THR A 5 9.660 -53.795 -20.788 1.00 0.00 N ATOM 48 CA THR A 5 10.921 -53.854 -20.058 1.00 0.00 C ATOM 49 C THR A 5 12.071 -54.188 -21.003 1.00 0.00 C ATOM 50 O THR A 5 12.601 -55.300 -20.984 1.00 0.00 O ATOM 51 CB THR A 5 10.838 -54.913 -18.957 1.00 0.00 C ATOM 52 OG1 THR A 5 9.805 -54.565 -18.045 1.00 0.00 O ATOM 53 CG2 THR A 5 12.173 -54.986 -18.215 1.00 0.00 C ATOM 0 H THR A 5 9.652 -54.313 -21.667 1.00 0.00 H new ATOM 0 HA THR A 5 11.106 -52.878 -19.609 1.00 0.00 H new ATOM 0 HB THR A 5 10.619 -55.884 -19.402 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.554 -53.627 -18.177 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.113 -55.741 -17.431 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.964 -55.253 -18.915 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.395 -54.016 -17.769 1.00 0.00 H new ATOM 61 N PRO A 6 12.459 -53.248 -21.820 1.00 0.00 N ATOM 62 CA PRO A 6 13.577 -53.424 -22.786 1.00 0.00 C ATOM 63 C PRO A 6 14.940 -53.369 -22.099 1.00 0.00 C ATOM 64 O PRO A 6 15.975 -53.288 -22.759 1.00 0.00 O ATOM 65 CB PRO A 6 13.418 -52.257 -23.774 1.00 0.00 C ATOM 66 CG PRO A 6 12.219 -51.470 -23.333 1.00 0.00 C ATOM 67 CD PRO A 6 11.875 -51.911 -21.912 1.00 0.00 C ATOM 0 HA PRO A 6 13.537 -54.398 -23.273 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.310 -51.631 -23.778 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.284 -52.627 -24.790 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.431 -50.401 -23.362 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.378 -51.646 -24.003 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.298 -51.236 -21.168 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.798 -51.931 -21.747 1.00 0.00 H new