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 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.612 -55.175 -19.714 1.00 0.00 N ATOM 8 CA PRO A 2 0.616 -55.198 -20.553 1.00 0.00 C ATOM 9 C PRO A 2 1.715 -54.305 -19.982 1.00 0.00 C ATOM 10 O PRO A 2 1.435 -53.291 -19.343 1.00 0.00 O ATOM 11 CB PRO A 2 0.154 -54.683 -21.926 1.00 0.00 C ATOM 12 CG PRO A 2 -1.312 -54.386 -21.811 1.00 0.00 C ATOM 13 CD PRO A 2 -1.817 -55.047 -20.531 1.00 0.00 C ATOM 0 HA PRO A 2 1.050 -56.197 -20.601 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.708 -53.788 -22.209 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.337 -55.429 -22.699 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.484 -53.310 -21.780 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.850 -54.770 -22.678 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.574 -54.438 -20.037 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.270 -56.018 -20.732 1.00 0.00 H new ATOM 21 N THR A 3 2.966 -54.691 -20.217 1.00 0.00 N ATOM 22 CA THR A 3 4.098 -53.918 -19.720 1.00 0.00 C ATOM 23 C THR A 3 5.240 -53.931 -20.732 1.00 0.00 C ATOM 24 O THR A 3 5.190 -54.651 -21.729 1.00 0.00 O ATOM 25 CB THR A 3 4.585 -54.499 -18.391 1.00 0.00 C ATOM 26 OG1 THR A 3 4.970 -55.841 -18.601 1.00 0.00 O ATOM 27 CG2 THR A 3 3.453 -54.465 -17.364 1.00 0.00 C ATOM 0 H THR A 3 3.219 -55.527 -20.744 1.00 0.00 H new ATOM 0 HA THR A 3 3.773 -52.889 -19.568 1.00 0.00 H new ATOM 0 HB THR A 3 5.426 -53.912 -18.021 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.286 -56.226 -17.757 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.806 -54.880 -16.420 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.132 -53.435 -17.210 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.613 -55.056 -17.729 1.00 0.00 H new ATOM 34 N THR A 4 6.267 -53.130 -20.468 1.00 0.00 N ATOM 35 CA THR A 4 7.416 -53.057 -21.364 1.00 0.00 C ATOM 36 C THR A 4 8.716 -53.046 -20.567 1.00 0.00 C ATOM 37 O THR A 4 8.812 -52.398 -19.525 1.00 0.00 O ATOM 38 CB THR A 4 7.330 -51.792 -22.221 1.00 0.00 C ATOM 39 OG1 THR A 4 7.427 -50.667 -21.376 1.00 0.00 O ATOM 40 CG2 THR A 4 5.985 -51.749 -22.948 1.00 0.00 C ATOM 0 H THR A 4 6.328 -52.527 -19.648 1.00 0.00 H new ATOM 0 HA THR A 4 7.406 -53.935 -22.010 1.00 0.00 H new ATOM 0 HB THR A 4 8.138 -51.791 -22.953 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.375 -49.849 -21.913 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.929 -50.846 -23.557 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.890 -52.625 -23.589 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.176 -51.744 -22.217 1.00 0.00 H new ATOM 47 N THR A 5 9.715 -53.767 -21.064 1.00 0.00 N ATOM 48 CA THR A 5 11.005 -53.837 -20.387 1.00 0.00 C ATOM 49 C THR A 5 12.106 -54.227 -21.370 1.00 0.00 C ATOM 50 O THR A 5 12.605 -55.351 -21.345 1.00 0.00 O ATOM 51 CB THR A 5 10.945 -54.861 -19.253 1.00 0.00 C ATOM 52 OG1 THR A 5 12.189 -54.878 -18.565 1.00 0.00 O ATOM 53 CG2 THR A 5 10.661 -56.249 -19.830 1.00 0.00 C ATOM 0 H THR A 5 9.658 -54.308 -21.927 1.00 0.00 H new ATOM 0 HA THR A 5 11.232 -52.853 -19.976 1.00 0.00 H new ATOM 0 HB THR A 5 10.149 -54.588 -18.560 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.151 -55.533 -17.837 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.619 -56.978 -19.021 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.707 -56.236 -20.357 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.455 -56.524 -20.524 1.00 0.00 H new ATOM 61 N PRO A 6 12.484 -53.318 -22.227 1.00 0.00 N ATOM 62 CA PRO A 6 13.553 -53.550 -23.236 1.00 0.00 C ATOM 63 C PRO A 6 14.945 -53.519 -22.611 1.00 0.00 C ATOM 64 O PRO A 6 15.950 -53.431 -23.315 1.00 0.00 O ATOM 65 CB PRO A 6 13.383 -52.403 -24.245 1.00 0.00 C ATOM 66 CG PRO A 6 12.226 -51.571 -23.773 1.00 0.00 C ATOM 67 CD PRO A 6 11.933 -51.968 -22.328 1.00 0.00 C ATOM 0 HA PRO A 6 13.464 -54.534 -23.696 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.291 -51.803 -24.303 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.194 -52.794 -25.245 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.466 -50.510 -23.838 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.351 -51.739 -24.401 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.407 -51.287 -21.621 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.864 -51.954 -22.117 1.00 0.00 H new