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 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0505 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.030 -70.072 -34.189 1.00 0.00 N ATOM 8 CA PRO A 2 -66.779 -70.895 -35.403 1.00 0.00 C ATOM 9 C PRO A 2 -66.983 -72.384 -35.136 1.00 0.00 C ATOM 10 O PRO A 2 -67.056 -72.814 -33.986 1.00 0.00 O ATOM 11 CB PRO A 2 -65.315 -70.602 -35.768 1.00 0.00 C ATOM 12 CG PRO A 2 -64.793 -69.632 -34.748 1.00 0.00 C ATOM 13 CD PRO A 2 -65.996 -69.056 -34.005 1.00 0.00 C ATOM 0 HA PRO A 2 -67.473 -70.648 -36.207 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.726 -71.519 -35.765 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.245 -70.182 -36.771 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.117 -70.132 -34.054 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.224 -68.837 -35.231 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.776 -68.894 -32.950 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.300 -68.094 -34.418 1.00 0.00 H new ATOM 21 N THR A 3 -67.076 -73.164 -36.210 1.00 0.00 N ATOM 22 CA THR A 3 -67.273 -74.603 -36.079 1.00 0.00 C ATOM 23 C THR A 3 -66.557 -75.345 -37.204 1.00 0.00 C ATOM 24 O THR A 3 -65.785 -74.753 -37.958 1.00 0.00 O ATOM 25 CB THR A 3 -68.767 -74.931 -36.118 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.318 -74.386 -37.298 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.467 -74.307 -34.911 1.00 0.00 C ATOM 0 H THR A 3 -67.019 -72.827 -37.171 1.00 0.00 H new ATOM 0 HA THR A 3 -66.856 -74.924 -35.124 1.00 0.00 H new ATOM 0 HB THR A 3 -68.904 -76.012 -36.096 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.276 -74.591 -37.337 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.530 -74.544 -34.944 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.035 -74.706 -33.993 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.336 -73.225 -34.933 1.00 0.00 H new ATOM 34 N THR A 4 -66.819 -76.644 -37.310 1.00 0.00 N ATOM 35 CA THR A 4 -66.193 -77.457 -38.345 1.00 0.00 C ATOM 36 C THR A 4 -67.206 -78.421 -38.955 1.00 0.00 C ATOM 37 O THR A 4 -68.067 -78.956 -38.254 1.00 0.00 O ATOM 38 CB THR A 4 -65.025 -78.248 -37.754 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.498 -79.000 -36.658 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.943 -77.285 -37.262 1.00 0.00 C ATOM 0 H THR A 4 -67.456 -77.153 -36.697 1.00 0.00 H new ATOM 0 HA THR A 4 -65.823 -76.794 -39.127 1.00 0.00 H new ATOM 0 HB THR A 4 -64.606 -78.905 -38.516 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.759 -79.514 -36.270 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.113 -77.854 -36.842 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.584 -76.683 -38.097 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.359 -76.631 -36.496 1.00 0.00 H new ATOM 47 N THR A 5 -67.098 -78.639 -40.261 1.00 0.00 N ATOM 48 CA THR A 5 -68.011 -79.541 -40.954 1.00 0.00 C ATOM 49 C THR A 5 -67.420 -80.946 -41.031 1.00 0.00 C ATOM 50 O THR A 5 -66.202 -81.118 -41.047 1.00 0.00 O ATOM 51 CB THR A 5 -68.286 -79.022 -42.367 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.079 -78.537 -42.911 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.298 -77.877 -42.311 1.00 0.00 C ATOM 0 H THR A 5 -66.393 -78.207 -40.858 1.00 0.00 H new ATOM 0 HA THR A 5 -68.946 -79.582 -40.395 1.00 0.00 H new ATOM 0 HB THR A 5 -68.686 -79.828 -42.981 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.240 -78.202 -43.818 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.490 -77.511 -43.320 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.229 -78.235 -41.872 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.897 -77.067 -41.702 1.00 0.00 H new ATOM 60 N PRO A 6 -68.263 -81.940 -41.079 1.00 0.00 N ATOM 61 CA PRO A 6 -67.834 -83.363 -41.151 1.00 0.00 C ATOM 62 C PRO A 6 -66.707 -83.570 -42.159 1.00 0.00 C ATOM 63 O PRO A 6 -66.860 -83.280 -43.345 1.00 0.00 O ATOM 64 CB PRO A 6 -69.098 -84.124 -41.585 1.00 0.00 C ATOM 65 CG PRO A 6 -70.189 -83.106 -41.743 1.00 0.00 C ATOM 66 CD PRO A 6 -69.720 -81.819 -41.070 1.00 0.00 C ATOM 0 HA PRO A 6 -67.437 -83.711 -40.197 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.927 -84.654 -42.522 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.373 -84.872 -40.841 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.400 -82.931 -42.798 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.113 -83.461 -41.288 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.053 -80.936 -41.616 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.109 -81.732 -40.056 1.00 0.00 H new