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 -24:sc= 0.837 USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00297 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.369 -73.480 -37.000 1.00 0.00 N ATOM 35 CA THR A 4 -55.025 -74.083 -35.717 1.00 0.00 C ATOM 36 C THR A 4 -56.170 -73.919 -34.723 1.00 0.00 C ATOM 37 O THR A 4 -56.702 -72.823 -34.550 1.00 0.00 O ATOM 38 CB THR A 4 -53.759 -73.431 -35.155 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.472 -72.249 -35.888 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.586 -74.405 -35.272 1.00 0.00 C ATOM 0 HA THR A 4 -54.846 -75.147 -35.874 1.00 0.00 H new ATOM 0 HB THR A 4 -53.914 -73.179 -34.106 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.870 -72.313 -36.781 1.00 0.00 H new ATOM 0 HG21 THR A 4 -51.685 -73.940 -34.872 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.808 -75.311 -34.708 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.428 -74.660 -36.320 1.00 0.00 H new ATOM 48 N THR A 5 -56.544 -75.016 -34.072 1.00 0.00 N ATOM 49 CA THR A 5 -57.627 -74.981 -33.097 1.00 0.00 C ATOM 50 C THR A 5 -57.130 -74.432 -31.764 1.00 0.00 C ATOM 51 O THR A 5 -55.932 -74.224 -31.572 1.00 0.00 O ATOM 52 CB THR A 5 -58.193 -76.389 -32.893 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.717 -76.914 -31.663 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.745 -77.292 -34.044 1.00 0.00 C ATOM 0 H THR A 5 -56.117 -75.933 -34.201 1.00 0.00 H new ATOM 0 HA THR A 5 -58.411 -74.326 -33.477 1.00 0.00 H new ATOM 0 HB THR A 5 -59.282 -76.345 -32.872 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.079 -77.815 -31.530 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.148 -78.294 -33.898 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.111 -76.887 -34.988 1.00 0.00 H new ATOM 0 HG23 THR A 5 -56.656 -77.339 -34.067 1.00 0.00 H new ATOM 62 N PRO A 6 -58.030 -74.197 -30.848 1.00 0.00 N ATOM 63 CA PRO A 6 -57.694 -73.673 -29.497 1.00 0.00 C ATOM 64 C PRO A 6 -57.084 -74.747 -28.602 1.00 0.00 C ATOM 65 O PRO A 6 -57.723 -75.757 -28.303 1.00 0.00 O ATOM 66 CB PRO A 6 -59.037 -73.186 -28.928 1.00 0.00 C ATOM 67 CG PRO A 6 -60.078 -73.451 -29.977 1.00 0.00 C ATOM 68 CD PRO A 6 -59.469 -74.407 -31.000 1.00 0.00 C ATOM 0 HA PRO A 6 -56.946 -72.882 -29.549 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.278 -73.711 -28.004 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.992 -72.124 -28.688 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.971 -73.887 -29.529 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.384 -72.521 -30.456 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.747 -75.441 -30.798 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.803 -74.178 -32.012 1.00 0.00 H new ATOM 76 N LEU A 7 -55.845 -74.524 -28.178 1.00 0.00 N ATOM 77 CA LEU A 7 -55.158 -75.480 -27.316 1.00 0.00 C ATOM 78 C LEU A 7 -55.682 -75.386 -25.887 1.00 0.00 C ATOM 79 O LEU A 7 -56.419 -74.463 -25.546 1.00 0.00 O ATOM 80 CB LEU A 7 -53.652 -75.208 -27.329 1.00 0.00 C ATOM 81 CG LEU A 7 -53.087 -75.532 -28.714 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.934 -74.578 -29.030 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.572 -76.973 -28.728 1.00 0.00 C ATOM 0 H LEU A 7 -55.299 -73.696 -28.415 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.348 -76.484 -27.695 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.458 -74.165 -27.080 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.156 -75.814 -26.571 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.871 -75.417 -29.463 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.531 -74.808 -30.016 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.298 -73.551 -29.017 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.150 -74.694 -28.282 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.169 -77.206 -29.714 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.788 -77.086 -27.979 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.392 -77.655 -28.501 1.00 0.00 H new