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 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.769 -70.751 -34.549 1.00 0.00 N ATOM 8 CA PRO A 2 -66.693 -71.533 -35.812 1.00 0.00 C ATOM 9 C PRO A 2 -67.218 -72.955 -35.636 1.00 0.00 C ATOM 10 O PRO A 2 -67.535 -73.376 -34.524 1.00 0.00 O ATOM 11 CB PRO A 2 -65.197 -71.545 -36.166 1.00 0.00 C ATOM 12 CG PRO A 2 -64.486 -70.769 -35.096 1.00 0.00 C ATOM 13 CD PRO A 2 -65.454 -70.606 -33.926 1.00 0.00 C ATOM 0 HA PRO A 2 -67.309 -71.092 -36.595 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.821 -72.567 -36.216 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.029 -71.095 -37.145 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.585 -71.293 -34.778 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.173 -69.795 -35.473 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.288 -71.362 -33.159 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.343 -69.634 -33.445 1.00 0.00 H new ATOM 21 N THR A 3 -67.309 -73.688 -36.741 1.00 0.00 N ATOM 22 CA THR A 3 -67.799 -75.061 -36.696 1.00 0.00 C ATOM 23 C THR A 3 -67.093 -75.915 -37.745 1.00 0.00 C ATOM 24 O THR A 3 -66.382 -75.396 -38.606 1.00 0.00 O ATOM 25 CB THR A 3 -69.309 -75.086 -36.945 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.742 -73.771 -37.220 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.032 -75.593 -35.698 1.00 0.00 C ATOM 0 H THR A 3 -67.052 -73.358 -37.671 1.00 0.00 H new ATOM 0 HA THR A 3 -67.588 -75.471 -35.708 1.00 0.00 H new ATOM 0 HB THR A 3 -69.530 -75.746 -37.784 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.708 -73.772 -37.383 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.106 -75.609 -35.881 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.689 -76.601 -35.463 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.817 -74.932 -34.859 1.00 0.00 H new ATOM 34 N THR A 4 -67.296 -77.226 -37.667 1.00 0.00 N ATOM 35 CA THR A 4 -66.674 -78.142 -38.615 1.00 0.00 C ATOM 36 C THR A 4 -67.661 -79.225 -39.041 1.00 0.00 C ATOM 37 O THR A 4 -68.840 -79.176 -38.691 1.00 0.00 O ATOM 38 CB THR A 4 -65.442 -78.793 -37.982 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.832 -79.418 -36.778 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.394 -77.725 -37.668 1.00 0.00 C ATOM 0 H THR A 4 -67.882 -77.675 -36.963 1.00 0.00 H new ATOM 0 HA THR A 4 -66.373 -77.574 -39.495 1.00 0.00 H new ATOM 0 HB THR A 4 -65.018 -79.522 -38.672 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.052 -79.841 -36.362 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.520 -78.195 -37.218 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.101 -77.221 -38.589 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.813 -76.997 -36.973 1.00 0.00 H new ATOM 47 N THR A 5 -67.170 -80.201 -39.798 1.00 0.00 N ATOM 48 CA THR A 5 -68.019 -81.291 -40.266 1.00 0.00 C ATOM 49 C THR A 5 -67.225 -82.591 -40.349 1.00 0.00 C ATOM 50 O THR A 5 -66.004 -82.577 -40.495 1.00 0.00 O ATOM 51 CB THR A 5 -68.592 -80.952 -41.644 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.681 -80.111 -42.316 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.922 -80.213 -41.485 1.00 0.00 C ATOM 0 H THR A 5 -66.197 -80.260 -40.098 1.00 0.00 H new ATOM 0 HA THR A 5 -68.835 -81.422 -39.555 1.00 0.00 H new ATOM 0 HB THR A 5 -68.754 -81.870 -42.209 1.00 0.00 H new ATOM 0 HG1 THR A 5 -68.035 -79.887 -43.202 1.00 0.00 H new ATOM 0 HG21 THR A 5 -70.325 -79.974 -42.469 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.628 -80.846 -40.947 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.762 -79.292 -40.925 1.00 0.00 H new ATOM 60 N PRO A 6 -67.900 -83.704 -40.257 1.00 0.00 N ATOM 61 CA PRO A 6 -67.261 -85.047 -40.316 1.00 0.00 C ATOM 62 C PRO A 6 -66.228 -85.139 -41.436 1.00 0.00 C ATOM 63 O PRO A 6 -66.550 -85.528 -42.560 1.00 0.00 O ATOM 64 CB PRO A 6 -68.427 -86.016 -40.568 1.00 0.00 C ATOM 65 CG PRO A 6 -69.677 -85.189 -40.644 1.00 0.00 C ATOM 66 CD PRO A 6 -69.348 -83.806 -40.087 1.00 0.00 C ATOM 0 HA PRO A 6 -66.715 -85.273 -39.400 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.274 -86.570 -41.494 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.499 -86.750 -39.765 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.025 -85.114 -41.674 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.479 -85.653 -40.069 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.872 -83.020 -40.630 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.636 -83.716 -39.040 1.00 0.00 H new