USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=2 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -27:sc= 0.257 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.214 -72.022 -36.613 1.00 0.00 N ATOM 35 CA THR A 4 -55.392 -72.160 -35.172 1.00 0.00 C ATOM 36 C THR A 4 -56.734 -72.812 -34.858 1.00 0.00 C ATOM 37 O THR A 4 -57.729 -72.568 -35.542 1.00 0.00 O ATOM 38 CB THR A 4 -55.320 -70.785 -34.502 1.00 0.00 C ATOM 39 OG1 THR A 4 -56.598 -70.168 -34.556 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.298 -69.913 -35.232 1.00 0.00 C ATOM 0 HA THR A 4 -54.594 -72.794 -34.785 1.00 0.00 H new ATOM 0 HB THR A 4 -55.016 -70.902 -33.462 1.00 0.00 H new ATOM 0 HG1 THR A 4 -56.555 -69.288 -34.126 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.247 -68.934 -34.754 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.318 -70.388 -35.190 1.00 0.00 H new ATOM 0 HG23 THR A 4 -54.599 -69.794 -36.273 1.00 0.00 H new ATOM 48 N THR A 5 -56.755 -73.640 -33.818 1.00 0.00 N ATOM 49 CA THR A 5 -57.982 -74.322 -33.422 1.00 0.00 C ATOM 50 C THR A 5 -57.886 -74.803 -31.978 1.00 0.00 C ATOM 51 O THR A 5 -56.901 -75.426 -31.585 1.00 0.00 O ATOM 52 CB THR A 5 -58.238 -75.516 -34.345 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.134 -75.097 -35.699 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.639 -76.072 -34.087 1.00 0.00 C ATOM 0 H THR A 5 -55.943 -73.854 -33.238 1.00 0.00 H new ATOM 0 HA THR A 5 -58.809 -73.617 -33.503 1.00 0.00 H new ATOM 0 HB THR A 5 -57.500 -76.293 -34.147 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.360 -74.146 -35.765 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.820 -76.922 -34.745 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.717 -76.394 -33.049 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.380 -75.297 -34.283 1.00 0.00 H new ATOM 62 N PRO A 6 -58.889 -74.523 -31.193 1.00 0.00 N ATOM 63 CA PRO A 6 -58.930 -74.919 -29.758 1.00 0.00 C ATOM 64 C PRO A 6 -58.476 -76.361 -29.551 1.00 0.00 C ATOM 65 O PRO A 6 -59.191 -77.302 -29.893 1.00 0.00 O ATOM 66 CB PRO A 6 -60.404 -74.748 -29.356 1.00 0.00 C ATOM 67 CG PRO A 6 -61.138 -74.268 -30.573 1.00 0.00 C ATOM 68 CD PRO A 6 -60.096 -73.797 -31.584 1.00 0.00 C ATOM 0 HA PRO A 6 -58.254 -74.313 -29.154 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -60.819 -75.692 -29.003 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -60.501 -74.032 -28.540 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -61.746 -75.069 -30.994 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -61.816 -73.455 -30.315 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -60.393 -74.033 -32.606 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.949 -72.718 -31.536 1.00 0.00 H new ATOM 76 N LEU A 7 -57.283 -76.524 -28.988 1.00 0.00 N ATOM 77 CA LEU A 7 -56.743 -77.857 -28.739 1.00 0.00 C ATOM 78 C LEU A 7 -55.582 -77.787 -27.751 1.00 0.00 C ATOM 79 O LEU A 7 -55.423 -78.666 -26.904 1.00 0.00 O ATOM 80 CB LEU A 7 -56.263 -78.479 -30.051 1.00 0.00 C ATOM 81 CG LEU A 7 -56.048 -79.980 -29.855 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.286 -80.741 -30.333 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.831 -80.430 -30.665 1.00 0.00 C ATOM 0 H LEU A 7 -56.676 -75.758 -28.698 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.532 -78.476 -28.312 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.997 -78.306 -30.838 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.334 -78.007 -30.372 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.880 -80.187 -28.798 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -57.132 -81.811 -30.193 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -58.155 -80.421 -29.757 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -57.455 -80.534 -31.390 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -54.677 -81.500 -30.526 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -55.000 -80.222 -31.722 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.948 -79.889 -30.326 1.00 0.00 H new