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 28:sc= 0.476 USER MOD Single : A 5 THR OG1 : rot -13:sc= 0.779 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -56.868 -73.464 -37.930 1.00 0.00 N ATOM 35 CA THR A 4 -57.892 -73.821 -36.955 1.00 0.00 C ATOM 36 C THR A 4 -57.691 -73.044 -35.658 1.00 0.00 C ATOM 37 O THR A 4 -57.322 -71.871 -35.676 1.00 0.00 O ATOM 38 CB THR A 4 -57.837 -75.324 -36.667 1.00 0.00 C ATOM 39 OG1 THR A 4 -57.615 -76.028 -37.880 1.00 0.00 O ATOM 40 CG2 THR A 4 -59.159 -75.775 -36.045 1.00 0.00 C ATOM 0 HA THR A 4 -58.867 -73.566 -37.370 1.00 0.00 H new ATOM 0 HB THR A 4 -57.023 -75.533 -35.972 1.00 0.00 H new ATOM 0 HG1 THR A 4 -57.129 -75.453 -38.508 1.00 0.00 H new ATOM 0 HG21 THR A 4 -59.119 -76.845 -35.841 1.00 0.00 H new ATOM 0 HG22 THR A 4 -59.326 -75.234 -35.114 1.00 0.00 H new ATOM 0 HG23 THR A 4 -59.976 -75.568 -36.737 1.00 0.00 H new ATOM 48 N THR A 5 -57.936 -73.708 -34.533 1.00 0.00 N ATOM 49 CA THR A 5 -57.779 -73.070 -33.230 1.00 0.00 C ATOM 50 C THR A 5 -57.639 -74.119 -32.132 1.00 0.00 C ATOM 51 O THR A 5 -58.512 -74.259 -31.276 1.00 0.00 O ATOM 52 CB THR A 5 -58.988 -72.178 -32.937 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.054 -71.140 -33.904 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.846 -71.569 -31.541 1.00 0.00 C ATOM 0 H THR A 5 -58.242 -74.680 -34.496 1.00 0.00 H new ATOM 0 HA THR A 5 -56.875 -72.461 -33.251 1.00 0.00 H new ATOM 0 HB THR A 5 -59.900 -72.774 -32.981 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.210 -71.102 -34.401 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.707 -70.934 -31.332 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.795 -72.366 -30.800 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.935 -70.972 -31.495 1.00 0.00 H new ATOM 62 N PRO A 6 -56.559 -74.851 -32.147 1.00 0.00 N ATOM 63 CA PRO A 6 -56.290 -75.920 -31.148 1.00 0.00 C ATOM 64 C PRO A 6 -56.608 -75.465 -29.725 1.00 0.00 C ATOM 65 O PRO A 6 -56.797 -74.276 -29.472 1.00 0.00 O ATOM 66 CB PRO A 6 -54.791 -76.222 -31.302 1.00 0.00 C ATOM 67 CG PRO A 6 -54.269 -75.314 -32.376 1.00 0.00 C ATOM 68 CD PRO A 6 -55.473 -74.741 -33.120 1.00 0.00 C ATOM 0 HA PRO A 6 -56.916 -76.796 -31.319 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.265 -76.051 -30.363 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.634 -77.267 -31.570 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -53.670 -74.513 -31.943 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -53.621 -75.862 -33.060 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -55.305 -73.706 -33.419 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -55.689 -75.304 -34.028 1.00 0.00 H new ATOM 76 N LEU A 7 -56.662 -76.420 -28.803 1.00 0.00 N ATOM 77 CA LEU A 7 -56.957 -76.106 -27.409 1.00 0.00 C ATOM 78 C LEU A 7 -56.578 -77.274 -26.505 1.00 0.00 C ATOM 79 O LEU A 7 -57.401 -78.142 -26.218 1.00 0.00 O ATOM 80 CB LEU A 7 -58.447 -75.796 -27.247 1.00 0.00 C ATOM 81 CG LEU A 7 -59.273 -76.910 -27.892 1.00 0.00 C ATOM 82 CD1 LEU A 7 -60.289 -77.443 -26.881 1.00 0.00 C ATOM 83 CD2 LEU A 7 -60.012 -76.354 -29.111 1.00 0.00 C ATOM 0 H LEU A 7 -56.507 -77.410 -28.993 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.371 -75.233 -27.121 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -58.698 -75.708 -26.190 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -58.683 -74.838 -27.711 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.612 -77.719 -28.203 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.878 -78.237 -27.341 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -59.764 -77.838 -26.011 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.951 -76.635 -26.569 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.601 -77.147 -29.572 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.673 -75.546 -28.798 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -59.289 -75.973 -29.832 1.00 0.00 H new