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= 0.00331 USER MOD Single : A 4 THR OG1 : rot 180:sc=0.000439 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0658 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.166 -70.760 -35.473 1.00 0.00 N ATOM 8 CA PRO A 2 -65.906 -71.517 -35.249 1.00 0.00 C ATOM 9 C PRO A 2 -66.150 -73.020 -35.158 1.00 0.00 C ATOM 10 O PRO A 2 -65.413 -73.740 -34.484 1.00 0.00 O ATOM 11 CB PRO A 2 -65.363 -70.972 -33.916 1.00 0.00 C ATOM 12 CG PRO A 2 -66.332 -69.929 -33.442 1.00 0.00 C ATOM 13 CD PRO A 2 -67.615 -70.090 -34.254 1.00 0.00 C ATOM 0 HA PRO A 2 -65.208 -71.387 -36.076 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.268 -71.772 -33.182 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.370 -70.543 -34.050 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -66.534 -70.049 -32.378 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.916 -68.930 -33.576 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -68.356 -70.684 -33.719 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -68.076 -69.126 -34.472 1.00 0.00 H new ATOM 21 N THR A 3 -67.189 -73.488 -35.843 1.00 0.00 N ATOM 22 CA THR A 3 -67.521 -74.908 -35.833 1.00 0.00 C ATOM 23 C THR A 3 -66.873 -75.618 -37.017 1.00 0.00 C ATOM 24 O THR A 3 -66.670 -75.023 -38.075 1.00 0.00 O ATOM 25 CB THR A 3 -69.039 -75.090 -35.895 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.527 -74.418 -37.036 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.686 -74.482 -34.649 1.00 0.00 C ATOM 0 H THR A 3 -67.811 -72.910 -36.408 1.00 0.00 H new ATOM 0 HA THR A 3 -67.140 -75.344 -34.910 1.00 0.00 H new ATOM 0 HB THR A 3 -69.278 -76.152 -35.945 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.499 -74.528 -37.089 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.767 -74.615 -34.699 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.300 -74.979 -33.759 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.453 -73.418 -34.600 1.00 0.00 H new ATOM 34 N THR A 4 -66.551 -76.894 -36.832 1.00 0.00 N ATOM 35 CA THR A 4 -65.926 -77.676 -37.891 1.00 0.00 C ATOM 36 C THR A 4 -66.955 -78.570 -38.578 1.00 0.00 C ATOM 37 O THR A 4 -67.832 -79.136 -37.925 1.00 0.00 O ATOM 38 CB THR A 4 -64.803 -78.540 -37.312 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.339 -79.341 -36.282 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.712 -77.644 -36.723 1.00 0.00 C ATOM 0 H THR A 4 -66.711 -77.405 -35.964 1.00 0.00 H new ATOM 0 HA THR A 4 -65.511 -76.987 -38.627 1.00 0.00 H new ATOM 0 HB THR A 4 -64.376 -79.162 -38.099 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.631 -79.902 -35.902 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.915 -78.264 -36.312 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.306 -77.003 -37.505 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.136 -77.027 -35.931 1.00 0.00 H new ATOM 47 N THR A 5 -66.841 -78.691 -39.896 1.00 0.00 N ATOM 48 CA THR A 5 -67.767 -79.520 -40.660 1.00 0.00 C ATOM 49 C THR A 5 -67.205 -80.926 -40.837 1.00 0.00 C ATOM 50 O THR A 5 -66.012 -81.159 -40.652 1.00 0.00 O ATOM 51 CB THR A 5 -68.020 -78.891 -42.032 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.851 -78.215 -42.439 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.166 -77.884 -41.938 1.00 0.00 C ATOM 0 H THR A 5 -66.123 -78.230 -40.454 1.00 0.00 H new ATOM 0 HA THR A 5 -68.707 -79.584 -40.112 1.00 0.00 H new ATOM 0 HB THR A 5 -68.282 -79.669 -42.749 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.998 -77.808 -43.318 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.341 -77.440 -42.918 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.070 -78.392 -41.603 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.905 -77.101 -41.226 1.00 0.00 H new ATOM 60 N PRO A 6 -68.047 -81.860 -41.191 1.00 0.00 N ATOM 61 CA PRO A 6 -67.644 -83.275 -41.405 1.00 0.00 C ATOM 62 C PRO A 6 -66.903 -83.465 -42.726 1.00 0.00 C ATOM 63 O PRO A 6 -67.520 -83.670 -43.772 1.00 0.00 O ATOM 64 CB PRO A 6 -68.969 -84.056 -41.407 1.00 0.00 C ATOM 65 CG PRO A 6 -70.067 -83.056 -41.190 1.00 0.00 C ATOM 66 CD PRO A 6 -69.477 -81.667 -41.424 1.00 0.00 C ATOM 0 HA PRO A 6 -66.953 -83.616 -40.634 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.106 -84.581 -42.353 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.973 -84.811 -40.620 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.895 -83.241 -41.875 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.465 -83.138 -40.179 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.675 -81.312 -42.436 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.899 -80.931 -40.740 1.00 0.00 H new