USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 38 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 -21:sc= 0.388 USER MOD Single : A 4 THR OG1 : rot -136:sc= 0.601 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.374 -9.737 -46.055 1.00 0.00 N ATOM 22 CA THR A 3 -27.893 -11.094 -45.823 1.00 0.00 C ATOM 23 C THR A 3 -28.879 -12.115 -46.383 1.00 0.00 C ATOM 24 O THR A 3 -30.051 -12.131 -46.006 1.00 0.00 O ATOM 25 CB THR A 3 -27.706 -11.333 -44.324 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.810 -10.786 -43.618 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.414 -10.660 -43.855 1.00 0.00 C ATOM 0 HA THR A 3 -26.936 -11.212 -46.332 1.00 0.00 H new ATOM 0 HB THR A 3 -27.645 -12.404 -44.131 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.256 -10.116 -44.177 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.282 -10.831 -42.787 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.567 -11.080 -44.397 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.472 -9.589 -44.047 1.00 0.00 H new ATOM 35 N THR A 4 -28.396 -12.964 -47.284 1.00 0.00 N ATOM 36 CA THR A 4 -29.245 -13.984 -47.889 1.00 0.00 C ATOM 37 C THR A 4 -28.415 -15.196 -48.301 1.00 0.00 C ATOM 38 O THR A 4 -27.363 -15.466 -47.722 1.00 0.00 O ATOM 39 CB THR A 4 -29.958 -13.410 -49.116 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.968 -14.314 -49.540 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.948 -13.204 -50.246 1.00 0.00 C ATOM 0 H THR A 4 -27.429 -12.967 -47.609 1.00 0.00 H new ATOM 0 HA THR A 4 -29.985 -14.298 -47.153 1.00 0.00 H new ATOM 0 HB THR A 4 -30.411 -12.453 -48.859 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.940 -14.401 -50.516 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.457 -12.795 -51.119 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.173 -12.510 -49.920 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.493 -14.160 -50.506 1.00 0.00 H new ATOM 49 N THR A 5 -28.896 -15.922 -49.305 1.00 0.00 N ATOM 50 CA THR A 5 -28.192 -17.106 -49.784 1.00 0.00 C ATOM 51 C THR A 5 -28.478 -17.338 -51.264 1.00 0.00 C ATOM 52 O THR A 5 -29.490 -16.877 -51.792 1.00 0.00 O ATOM 53 CB THR A 5 -28.627 -18.334 -48.980 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.036 -18.360 -48.926 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.079 -18.243 -47.555 1.00 0.00 C ATOM 0 H THR A 5 -29.763 -15.714 -49.799 1.00 0.00 H new ATOM 0 HA THR A 5 -27.122 -16.946 -49.653 1.00 0.00 H new ATOM 0 HB THR A 5 -28.245 -19.237 -49.456 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.329 -19.143 -48.415 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.392 -19.120 -46.988 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.990 -18.201 -47.586 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.464 -17.344 -47.074 1.00 0.00 H new ATOM 62 N PRO A 6 -27.605 -18.039 -51.933 1.00 0.00 N ATOM 63 CA PRO A 6 -27.747 -18.343 -53.383 1.00 0.00 C ATOM 64 C PRO A 6 -29.167 -18.778 -53.738 1.00 0.00 C ATOM 65 O PRO A 6 -29.666 -19.780 -53.226 1.00 0.00 O ATOM 66 CB PRO A 6 -26.748 -19.484 -53.636 1.00 0.00 C ATOM 67 CG PRO A 6 -26.083 -19.784 -52.325 1.00 0.00 C ATOM 68 CD PRO A 6 -26.383 -18.622 -51.381 1.00 0.00 C ATOM 0 HA PRO A 6 -27.550 -17.465 -53.999 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.260 -20.367 -54.020 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.011 -19.192 -54.384 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.457 -20.720 -51.911 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.008 -19.901 -52.459 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.529 -18.965 -50.357 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.567 -17.900 -51.362 1.00 0.00 H new ATOM 76 N LEU A 7 -29.811 -18.017 -54.617 1.00 0.00 N ATOM 77 CA LEU A 7 -31.172 -18.335 -55.035 1.00 0.00 C ATOM 78 C LEU A 7 -31.182 -19.563 -55.939 1.00 0.00 C ATOM 79 O LEU A 7 -30.328 -19.709 -56.813 1.00 0.00 O ATOM 80 CB LEU A 7 -31.780 -17.145 -55.780 1.00 0.00 C ATOM 81 CG LEU A 7 -33.128 -17.551 -56.377 1.00 0.00 C ATOM 82 CD1 LEU A 7 -34.137 -16.419 -56.178 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.960 -17.825 -57.873 1.00 0.00 C ATOM 0 H LEU A 7 -29.417 -17.182 -55.051 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.765 -18.549 -54.146 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.911 -16.304 -55.099 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.106 -16.814 -56.570 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.489 -18.451 -55.879 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -35.098 -16.709 -56.604 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.257 -16.222 -55.113 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.777 -15.519 -56.676 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.920 -18.115 -58.300 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.599 -16.924 -58.370 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.241 -18.632 -58.017 1.00 0.00 H new