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= 0.0977 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -68.004 -71.373 -33.547 1.00 0.00 N ATOM 8 CA PRO A 2 -67.617 -71.943 -34.865 1.00 0.00 C ATOM 9 C PRO A 2 -68.048 -73.402 -35.006 1.00 0.00 C ATOM 10 O PRO A 2 -68.556 -74.002 -34.059 1.00 0.00 O ATOM 11 CB PRO A 2 -66.085 -71.823 -34.900 1.00 0.00 C ATOM 12 CG PRO A 2 -65.664 -71.194 -33.604 1.00 0.00 C ATOM 13 CD PRO A 2 -66.913 -70.602 -32.954 1.00 0.00 C ATOM 0 HA PRO A 2 -68.102 -71.417 -35.687 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.624 -72.803 -35.020 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.765 -71.214 -35.746 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -65.206 -71.935 -32.949 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.918 -70.418 -33.779 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.890 -70.708 -31.869 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -67.011 -69.538 -33.168 1.00 0.00 H new ATOM 21 N THR A 3 -67.842 -73.962 -36.193 1.00 0.00 N ATOM 22 CA THR A 3 -68.213 -75.349 -36.447 1.00 0.00 C ATOM 23 C THR A 3 -67.233 -75.997 -37.421 1.00 0.00 C ATOM 24 O THR A 3 -66.490 -75.307 -38.118 1.00 0.00 O ATOM 25 CB THR A 3 -69.629 -75.414 -37.024 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.100 -74.098 -37.211 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.556 -76.137 -36.045 1.00 0.00 C ATOM 0 H THR A 3 -67.423 -73.481 -36.989 1.00 0.00 H new ATOM 0 HA THR A 3 -68.181 -75.893 -35.503 1.00 0.00 H new ATOM 0 HB THR A 3 -69.613 -75.953 -37.971 1.00 0.00 H new ATOM 0 HG1 THR A 3 -71.007 -74.125 -37.582 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.562 -76.180 -36.461 1.00 0.00 H new ATOM 0 HG22 THR A 3 -70.189 -77.150 -35.877 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.578 -75.597 -35.098 1.00 0.00 H new ATOM 34 N THR A 4 -67.240 -77.325 -37.463 1.00 0.00 N ATOM 35 CA THR A 4 -66.347 -78.055 -38.355 1.00 0.00 C ATOM 36 C THR A 4 -67.076 -79.231 -38.997 1.00 0.00 C ATOM 37 O THR A 4 -67.880 -79.904 -38.350 1.00 0.00 O ATOM 38 CB THR A 4 -65.134 -78.568 -37.577 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.591 -79.342 -36.488 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.326 -77.386 -37.038 1.00 0.00 C ATOM 0 H THR A 4 -67.849 -77.914 -36.895 1.00 0.00 H new ATOM 0 HA THR A 4 -66.013 -77.376 -39.139 1.00 0.00 H new ATOM 0 HB THR A 4 -64.504 -79.167 -38.235 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.823 -79.679 -35.981 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.463 -77.757 -36.485 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.986 -76.769 -37.869 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.953 -76.789 -36.375 1.00 0.00 H new ATOM 47 N THR A 5 -66.790 -79.474 -40.272 1.00 0.00 N ATOM 48 CA THR A 5 -67.425 -80.573 -40.992 1.00 0.00 C ATOM 49 C THR A 5 -66.556 -81.825 -40.930 1.00 0.00 C ATOM 50 O THR A 5 -65.376 -81.760 -40.587 1.00 0.00 O ATOM 51 CB THR A 5 -67.652 -80.178 -42.453 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.706 -79.192 -42.805 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.057 -79.598 -42.621 1.00 0.00 C ATOM 0 H THR A 5 -66.128 -78.930 -40.825 1.00 0.00 H new ATOM 0 HA THR A 5 -68.384 -80.786 -40.521 1.00 0.00 H new ATOM 0 HB THR A 5 -67.545 -81.056 -43.090 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.839 -78.930 -43.740 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.213 -79.319 -43.663 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.796 -80.345 -42.331 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.165 -78.717 -41.989 1.00 0.00 H new ATOM 60 N PRO A 6 -67.122 -82.955 -41.256 1.00 0.00 N ATOM 61 CA PRO A 6 -66.401 -84.255 -41.247 1.00 0.00 C ATOM 62 C PRO A 6 -65.462 -84.397 -42.443 1.00 0.00 C ATOM 63 O PRO A 6 -65.308 -85.485 -42.998 1.00 0.00 O ATOM 64 CB PRO A 6 -67.514 -85.313 -41.301 1.00 0.00 C ATOM 65 CG PRO A 6 -68.820 -84.574 -41.334 1.00 0.00 C ATOM 66 CD PRO A 6 -68.515 -83.116 -41.671 1.00 0.00 C ATOM 0 HA PRO A 6 -65.766 -84.354 -40.367 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -67.405 -85.943 -42.184 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -67.464 -85.970 -40.433 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.487 -85.008 -42.079 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.326 -84.647 -40.371 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -68.643 -82.914 -42.735 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.175 -82.434 -41.136 1.00 0.00 H new