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=0.000218 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0556 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.552 -70.388 -34.398 1.00 0.00 N ATOM 8 CA PRO A 2 -66.101 -71.148 -35.594 1.00 0.00 C ATOM 9 C PRO A 2 -66.230 -72.657 -35.396 1.00 0.00 C ATOM 10 O PRO A 2 -65.470 -73.261 -34.638 1.00 0.00 O ATOM 11 CB PRO A 2 -64.628 -70.747 -35.771 1.00 0.00 C ATOM 12 CG PRO A 2 -64.301 -69.781 -34.670 1.00 0.00 C ATOM 13 CD PRO A 2 -65.621 -69.312 -34.063 1.00 0.00 C ATOM 0 HA PRO A 2 -66.710 -70.917 -36.468 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -63.981 -71.623 -35.720 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.468 -70.288 -36.747 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.679 -70.259 -33.913 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.735 -68.934 -35.059 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.540 -69.172 -32.985 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.941 -68.359 -34.485 1.00 0.00 H new ATOM 21 N THR A 3 -67.198 -73.258 -36.081 1.00 0.00 N ATOM 22 CA THR A 3 -67.417 -74.695 -35.972 1.00 0.00 C ATOM 23 C THR A 3 -66.663 -75.437 -37.070 1.00 0.00 C ATOM 24 O THR A 3 -65.832 -74.856 -37.768 1.00 0.00 O ATOM 25 CB THR A 3 -68.913 -75.004 -36.079 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.400 -74.461 -37.286 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.661 -74.362 -34.909 1.00 0.00 C ATOM 0 H THR A 3 -67.838 -72.776 -36.712 1.00 0.00 H new ATOM 0 HA THR A 3 -67.045 -75.028 -35.003 1.00 0.00 H new ATOM 0 HB THR A 3 -69.066 -76.083 -36.056 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.357 -74.653 -37.368 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.725 -74.585 -34.991 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.278 -74.760 -33.970 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.514 -73.282 -34.932 1.00 0.00 H new ATOM 34 N THR A 4 -66.957 -76.725 -37.217 1.00 0.00 N ATOM 35 CA THR A 4 -66.301 -77.538 -38.235 1.00 0.00 C ATOM 36 C THR A 4 -67.305 -78.466 -38.909 1.00 0.00 C ATOM 37 O THR A 4 -68.197 -79.011 -38.259 1.00 0.00 O ATOM 38 CB THR A 4 -65.183 -78.367 -37.598 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.730 -79.124 -36.540 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.104 -77.440 -37.036 1.00 0.00 C ATOM 0 H THR A 4 -67.640 -77.225 -36.649 1.00 0.00 H new ATOM 0 HA THR A 4 -65.877 -76.873 -38.988 1.00 0.00 H new ATOM 0 HB THR A 4 -64.741 -79.022 -38.349 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.024 -79.662 -36.124 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.311 -78.036 -36.584 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.688 -76.835 -37.842 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.542 -76.787 -36.281 1.00 0.00 H new ATOM 47 N THR A 5 -67.154 -78.641 -40.219 1.00 0.00 N ATOM 48 CA THR A 5 -68.054 -79.507 -40.972 1.00 0.00 C ATOM 49 C THR A 5 -67.480 -80.916 -41.075 1.00 0.00 C ATOM 50 O THR A 5 -66.265 -81.110 -41.027 1.00 0.00 O ATOM 51 CB THR A 5 -68.271 -78.938 -42.376 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.064 -78.358 -42.819 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.353 -77.858 -42.337 1.00 0.00 C ATOM 0 H THR A 5 -66.423 -78.199 -40.777 1.00 0.00 H new ATOM 0 HA THR A 5 -69.008 -79.554 -40.447 1.00 0.00 H new ATOM 0 HB THR A 5 -68.582 -79.737 -43.050 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.189 -77.991 -43.719 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.503 -77.457 -43.339 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.286 -78.291 -41.976 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.042 -77.056 -41.668 1.00 0.00 H new ATOM 60 N PRO A 6 -68.333 -81.894 -41.214 1.00 0.00 N ATOM 61 CA PRO A 6 -67.921 -83.319 -41.323 1.00 0.00 C ATOM 62 C PRO A 6 -66.740 -83.503 -42.271 1.00 0.00 C ATOM 63 O PRO A 6 -66.827 -83.183 -43.456 1.00 0.00 O ATOM 64 CB PRO A 6 -69.169 -84.040 -41.861 1.00 0.00 C ATOM 65 CG PRO A 6 -70.234 -82.997 -42.039 1.00 0.00 C ATOM 66 CD PRO A 6 -69.785 -81.748 -41.286 1.00 0.00 C ATOM 0 HA PRO A 6 -67.585 -83.713 -40.364 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.951 -84.534 -42.808 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.498 -84.813 -41.166 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.380 -82.775 -43.096 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.189 -83.354 -41.653 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.071 -80.838 -41.813 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.232 -81.696 -40.293 1.00 0.00 H new