USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 32 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= 0.00182 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00392 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.729 -70.325 -36.146 1.00 0.00 N ATOM 8 CA PRO A 2 -66.416 -70.920 -35.781 1.00 0.00 C ATOM 9 C PRO A 2 -66.525 -72.418 -35.504 1.00 0.00 C ATOM 10 O PRO A 2 -65.756 -72.970 -34.717 1.00 0.00 O ATOM 11 CB PRO A 2 -65.989 -70.162 -34.514 1.00 0.00 C ATOM 12 CG PRO A 2 -67.071 -69.166 -34.213 1.00 0.00 C ATOM 13 CD PRO A 2 -68.295 -69.553 -35.040 1.00 0.00 C ATOM 0 HA PRO A 2 -65.694 -70.827 -36.592 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.855 -70.850 -33.679 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.034 -69.659 -34.669 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -67.310 -69.170 -33.150 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -66.743 -68.157 -34.463 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -69.002 -70.144 -34.458 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -68.832 -68.674 -35.397 1.00 0.00 H new ATOM 21 N THR A 3 -67.482 -73.067 -36.157 1.00 0.00 N ATOM 22 CA THR A 3 -67.682 -74.500 -35.973 1.00 0.00 C ATOM 23 C THR A 3 -66.919 -75.288 -37.034 1.00 0.00 C ATOM 24 O THR A 3 -66.684 -74.796 -38.137 1.00 0.00 O ATOM 25 CB THR A 3 -69.173 -74.835 -36.060 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.672 -74.359 -37.290 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.926 -74.146 -34.922 1.00 0.00 C ATOM 0 H THR A 3 -68.127 -72.628 -36.814 1.00 0.00 H new ATOM 0 HA THR A 3 -67.304 -74.777 -34.989 1.00 0.00 H new ATOM 0 HB THR A 3 -69.310 -75.914 -35.984 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.627 -74.569 -37.359 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.987 -74.388 -34.989 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.535 -74.491 -33.965 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.794 -73.067 -35.000 1.00 0.00 H new ATOM 34 N THR A 4 -66.535 -76.514 -36.691 1.00 0.00 N ATOM 35 CA THR A 4 -65.799 -77.359 -37.622 1.00 0.00 C ATOM 36 C THR A 4 -66.728 -78.384 -38.266 1.00 0.00 C ATOM 37 O THR A 4 -67.628 -78.915 -37.616 1.00 0.00 O ATOM 38 CB THR A 4 -64.669 -78.084 -36.888 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.222 -78.806 -35.809 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.670 -77.065 -36.338 1.00 0.00 C ATOM 0 H THR A 4 -66.720 -76.941 -35.783 1.00 0.00 H new ATOM 0 HA THR A 4 -65.378 -76.725 -38.403 1.00 0.00 H new ATOM 0 HB THR A 4 -64.159 -78.756 -37.578 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.508 -79.277 -35.331 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.868 -77.587 -35.816 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.251 -76.486 -37.161 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.178 -76.395 -35.644 1.00 0.00 H new ATOM 47 N THR A 5 -66.504 -78.656 -39.548 1.00 0.00 N ATOM 48 CA THR A 5 -67.327 -79.618 -40.269 1.00 0.00 C ATOM 49 C THR A 5 -66.692 -81.005 -40.228 1.00 0.00 C ATOM 50 O THR A 5 -65.487 -81.142 -40.016 1.00 0.00 O ATOM 51 CB THR A 5 -67.495 -79.177 -41.725 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.217 -78.949 -42.277 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.296 -77.874 -41.782 1.00 0.00 C ATOM 0 H THR A 5 -65.765 -78.227 -40.105 1.00 0.00 H new ATOM 0 HA THR A 5 -68.304 -79.662 -39.787 1.00 0.00 H new ATOM 0 HB THR A 5 -68.021 -79.951 -42.283 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.310 -78.667 -43.211 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.413 -77.564 -42.820 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.279 -78.031 -41.337 1.00 0.00 H new ATOM 0 HG23 THR A 5 -67.768 -77.098 -41.229 1.00 0.00 H new ATOM 60 N PRO A 6 -67.481 -82.025 -40.426 1.00 0.00 N ATOM 61 CA PRO A 6 -67.004 -83.434 -40.413 1.00 0.00 C ATOM 62 C PRO A 6 -66.245 -83.792 -41.688 1.00 0.00 C ATOM 63 O PRO A 6 -66.251 -83.036 -42.659 1.00 0.00 O ATOM 64 CB PRO A 6 -68.287 -84.272 -40.288 1.00 0.00 C ATOM 65 CG PRO A 6 -69.437 -83.310 -40.232 1.00 0.00 C ATOM 66 CD PRO A 6 -68.918 -81.947 -40.685 1.00 0.00 C ATOM 0 HA PRO A 6 -66.302 -83.613 -39.599 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.390 -84.947 -41.137 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.258 -84.890 -39.391 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.249 -83.645 -40.878 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.838 -83.251 -39.220 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.126 -81.769 -41.740 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.383 -81.135 -40.126 1.00 0.00 H new