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= 0.00256 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0717 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.477 -70.439 -34.089 1.00 0.00 N ATOM 8 CA PRO A 2 -66.559 -71.103 -35.418 1.00 0.00 C ATOM 9 C PRO A 2 -66.620 -72.623 -35.294 1.00 0.00 C ATOM 10 O PRO A 2 -65.838 -73.228 -34.561 1.00 0.00 O ATOM 11 CB PRO A 2 -65.278 -70.666 -36.146 1.00 0.00 C ATOM 12 CG PRO A 2 -64.519 -69.778 -35.203 1.00 0.00 C ATOM 13 CD PRO A 2 -65.474 -69.376 -34.081 1.00 0.00 C ATOM 0 HA PRO A 2 -67.465 -70.820 -35.953 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.679 -71.532 -36.426 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.520 -70.134 -37.066 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.652 -70.300 -34.799 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.146 -68.896 -35.724 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.962 -69.315 -33.121 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.922 -68.400 -34.266 1.00 0.00 H new ATOM 21 N THR A 3 -67.554 -73.234 -36.017 1.00 0.00 N ATOM 22 CA THR A 3 -67.708 -74.683 -35.980 1.00 0.00 C ATOM 23 C THR A 3 -66.915 -75.335 -37.109 1.00 0.00 C ATOM 24 O THR A 3 -66.131 -74.675 -37.790 1.00 0.00 O ATOM 25 CB THR A 3 -69.186 -75.055 -36.111 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.695 -74.473 -37.291 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.967 -74.509 -34.915 1.00 0.00 C ATOM 0 H THR A 3 -68.211 -72.752 -36.631 1.00 0.00 H new ATOM 0 HA THR A 3 -67.326 -75.046 -35.026 1.00 0.00 H new ATOM 0 HB THR A 3 -69.287 -76.140 -36.145 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.642 -74.705 -37.388 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.019 -74.777 -35.014 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.569 -74.936 -33.995 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.871 -73.424 -34.882 1.00 0.00 H new ATOM 34 N THR A 4 -67.126 -76.633 -37.300 1.00 0.00 N ATOM 35 CA THR A 4 -66.425 -77.365 -38.349 1.00 0.00 C ATOM 36 C THR A 4 -67.371 -78.332 -39.052 1.00 0.00 C ATOM 37 O THR A 4 -68.384 -78.745 -38.487 1.00 0.00 O ATOM 38 CB THR A 4 -65.249 -78.140 -37.749 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.741 -78.987 -36.734 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.244 -77.165 -37.135 1.00 0.00 C ATOM 0 H THR A 4 -67.772 -77.196 -36.747 1.00 0.00 H new ATOM 0 HA THR A 4 -66.051 -76.647 -39.079 1.00 0.00 H new ATOM 0 HB THR A 4 -64.757 -78.721 -38.529 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.999 -79.492 -36.341 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.409 -77.722 -36.710 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.874 -76.490 -37.907 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.731 -76.586 -36.350 1.00 0.00 H new ATOM 47 N THR A 5 -67.033 -78.691 -40.286 1.00 0.00 N ATOM 48 CA THR A 5 -67.860 -79.614 -41.057 1.00 0.00 C ATOM 49 C THR A 5 -67.369 -81.046 -40.882 1.00 0.00 C ATOM 50 O THR A 5 -66.265 -81.282 -40.390 1.00 0.00 O ATOM 51 CB THR A 5 -67.822 -79.235 -42.539 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.686 -78.431 -42.770 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.074 -78.436 -42.903 1.00 0.00 C ATOM 0 H THR A 5 -66.199 -78.360 -40.771 1.00 0.00 H new ATOM 0 HA THR A 5 -68.885 -79.547 -40.692 1.00 0.00 H new ATOM 0 HB THR A 5 -67.781 -80.140 -43.146 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.648 -78.182 -43.717 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.041 -78.169 -43.959 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.960 -79.040 -42.709 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.114 -77.528 -42.301 1.00 0.00 H new ATOM 60 N PRO A 6 -68.169 -81.999 -41.278 1.00 0.00 N ATOM 61 CA PRO A 6 -67.825 -83.443 -41.175 1.00 0.00 C ATOM 62 C PRO A 6 -66.819 -83.869 -42.242 1.00 0.00 C ATOM 63 O PRO A 6 -67.172 -84.035 -43.409 1.00 0.00 O ATOM 64 CB PRO A 6 -69.164 -84.171 -41.367 1.00 0.00 C ATOM 65 CG PRO A 6 -70.213 -83.116 -41.567 1.00 0.00 C ATOM 66 CD PRO A 6 -69.492 -81.804 -41.868 1.00 0.00 C ATOM 0 HA PRO A 6 -67.351 -83.675 -40.221 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.120 -84.839 -42.227 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.397 -84.786 -40.498 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.877 -83.386 -42.388 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.833 -83.017 -40.676 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.430 -81.617 -42.940 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.007 -80.952 -41.425 1.00 0.00 H new