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= 0.0704 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -65.873 -70.543 -34.129 1.00 0.00 N ATOM 8 CA PRO A 2 -66.079 -71.270 -35.411 1.00 0.00 C ATOM 9 C PRO A 2 -66.449 -72.733 -35.184 1.00 0.00 C ATOM 10 O PRO A 2 -66.427 -73.218 -34.054 1.00 0.00 O ATOM 11 CB PRO A 2 -64.729 -71.155 -36.139 1.00 0.00 C ATOM 12 CG PRO A 2 -63.812 -70.376 -35.241 1.00 0.00 C ATOM 13 CD PRO A 2 -64.671 -69.712 -34.168 1.00 0.00 C ATOM 0 HA PRO A 2 -66.905 -70.848 -35.984 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.318 -72.143 -36.347 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.850 -70.651 -37.098 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.072 -71.034 -34.786 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.264 -69.626 -35.811 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.164 -69.694 -33.203 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.906 -68.679 -34.424 1.00 0.00 H new ATOM 21 N THR A 3 -66.786 -73.427 -36.267 1.00 0.00 N ATOM 22 CA THR A 3 -67.160 -74.836 -36.180 1.00 0.00 C ATOM 23 C THR A 3 -66.711 -75.589 -37.428 1.00 0.00 C ATOM 24 O THR A 3 -66.553 -74.998 -38.497 1.00 0.00 O ATOM 25 CB THR A 3 -68.676 -74.975 -36.018 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.308 -74.308 -37.086 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.115 -74.331 -34.702 1.00 0.00 C ATOM 0 H THR A 3 -66.808 -73.040 -37.210 1.00 0.00 H new ATOM 0 HA THR A 3 -66.664 -75.265 -35.309 1.00 0.00 H new ATOM 0 HB THR A 3 -68.949 -76.030 -36.014 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.280 -74.391 -36.994 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.195 -74.432 -34.590 1.00 0.00 H new ATOM 0 HG22 THR A 3 -68.616 -74.827 -33.870 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.848 -73.274 -34.707 1.00 0.00 H new ATOM 34 N THR A 4 -66.509 -76.894 -37.288 1.00 0.00 N ATOM 35 CA THR A 4 -66.079 -77.715 -38.415 1.00 0.00 C ATOM 36 C THR A 4 -67.260 -78.483 -38.999 1.00 0.00 C ATOM 37 O THR A 4 -68.125 -78.963 -38.267 1.00 0.00 O ATOM 38 CB THR A 4 -65.001 -78.700 -37.959 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.510 -79.454 -36.881 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.764 -77.934 -37.486 1.00 0.00 C ATOM 0 H THR A 4 -66.635 -77.404 -36.413 1.00 0.00 H new ATOM 0 HA THR A 4 -65.671 -77.060 -39.185 1.00 0.00 H new ATOM 0 HB THR A 4 -64.726 -79.352 -38.788 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.830 -80.092 -36.578 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.000 -78.641 -37.163 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.375 -77.329 -38.305 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.034 -77.285 -36.653 1.00 0.00 H new ATOM 47 N THR A 5 -67.290 -78.595 -40.323 1.00 0.00 N ATOM 48 CA THR A 5 -68.372 -79.307 -40.995 1.00 0.00 C ATOM 49 C THR A 5 -67.988 -80.766 -41.236 1.00 0.00 C ATOM 50 O THR A 5 -66.808 -81.099 -41.333 1.00 0.00 O ATOM 51 CB THR A 5 -68.686 -78.638 -42.337 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.502 -78.055 -42.847 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.728 -77.539 -42.130 1.00 0.00 C ATOM 0 H THR A 5 -66.584 -78.206 -40.948 1.00 0.00 H new ATOM 0 HA THR A 5 -69.253 -79.273 -40.354 1.00 0.00 H new ATOM 0 HB THR A 5 -69.072 -79.382 -43.034 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.693 -77.626 -43.707 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.950 -77.064 -43.085 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.639 -77.974 -41.720 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.338 -76.794 -41.436 1.00 0.00 H new ATOM 60 N PRO A 6 -68.960 -81.631 -41.335 1.00 0.00 N ATOM 61 CA PRO A 6 -68.724 -83.083 -41.566 1.00 0.00 C ATOM 62 C PRO A 6 -67.693 -83.322 -42.667 1.00 0.00 C ATOM 63 O PRO A 6 -68.047 -83.530 -43.828 1.00 0.00 O ATOM 64 CB PRO A 6 -70.097 -83.636 -41.976 1.00 0.00 C ATOM 65 CG PRO A 6 -71.058 -82.484 -41.967 1.00 0.00 C ATOM 66 CD PRO A 6 -70.385 -81.323 -41.235 1.00 0.00 C ATOM 0 HA PRO A 6 -68.322 -83.572 -40.679 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -70.049 -84.090 -42.966 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.421 -84.413 -41.284 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -71.318 -82.195 -42.985 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.986 -82.764 -41.468 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.621 -80.366 -41.699 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.710 -81.262 -40.196 1.00 0.00 H new