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 1:sc= 0.832 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 21 N THR A 3 -30.716 -10.499 -47.522 1.00 0.00 N ATOM 22 CA THR A 3 -30.654 -11.876 -47.045 1.00 0.00 C ATOM 23 C THR A 3 -30.801 -12.852 -48.207 1.00 0.00 C ATOM 24 O THR A 3 -31.913 -13.134 -48.655 1.00 0.00 O ATOM 25 CB THR A 3 -31.764 -12.124 -46.022 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.666 -11.026 -46.029 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.153 -12.277 -44.628 1.00 0.00 C ATOM 0 HA THR A 3 -29.684 -12.035 -46.573 1.00 0.00 H new ATOM 0 HB THR A 3 -32.300 -13.037 -46.282 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.376 -10.369 -46.696 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.945 -12.454 -43.901 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.462 -13.120 -44.624 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.615 -11.366 -44.365 1.00 0.00 H new ATOM 35 N THR A 4 -29.675 -13.364 -48.690 1.00 0.00 N ATOM 36 CA THR A 4 -29.690 -14.309 -49.801 1.00 0.00 C ATOM 37 C THR A 4 -28.506 -15.265 -49.709 1.00 0.00 C ATOM 38 O THR A 4 -27.521 -14.985 -49.024 1.00 0.00 O ATOM 39 CB THR A 4 -29.636 -13.552 -51.130 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.647 -12.536 -51.054 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.999 -12.921 -51.417 1.00 0.00 C ATOM 0 H THR A 4 -28.746 -13.143 -48.333 1.00 0.00 H new ATOM 0 HA THR A 4 -30.612 -14.887 -49.749 1.00 0.00 H new ATOM 0 HB THR A 4 -29.384 -14.245 -51.933 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.610 -12.051 -51.905 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.958 -12.382 -52.364 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.757 -13.703 -51.476 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.255 -12.228 -50.616 1.00 0.00 H new ATOM 49 N THR A 5 -28.608 -16.394 -50.402 1.00 0.00 N ATOM 50 CA THR A 5 -27.538 -17.385 -50.391 1.00 0.00 C ATOM 51 C THR A 5 -27.491 -18.139 -51.716 1.00 0.00 C ATOM 52 O THR A 5 -28.474 -18.177 -52.456 1.00 0.00 O ATOM 53 CB THR A 5 -27.756 -18.376 -49.245 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.134 -18.423 -48.947 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.997 -17.908 -48.003 1.00 0.00 C ATOM 0 H THR A 5 -29.414 -16.645 -50.974 1.00 0.00 H new ATOM 0 HA THR A 5 -26.590 -16.866 -50.248 1.00 0.00 H new ATOM 0 HB THR A 5 -27.394 -19.361 -49.539 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.289 -19.056 -48.215 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.156 -18.617 -47.191 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.932 -17.847 -48.229 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.361 -16.925 -47.703 1.00 0.00 H new ATOM 62 N PRO A 6 -26.369 -18.731 -52.021 1.00 0.00 N ATOM 63 CA PRO A 6 -26.170 -19.489 -53.286 1.00 0.00 C ATOM 64 C PRO A 6 -27.357 -20.396 -53.602 1.00 0.00 C ATOM 65 O PRO A 6 -27.318 -21.599 -53.339 1.00 0.00 O ATOM 66 CB PRO A 6 -24.899 -20.318 -53.042 1.00 0.00 C ATOM 67 CG PRO A 6 -24.431 -20.003 -51.651 1.00 0.00 C ATOM 68 CD PRO A 6 -25.165 -18.745 -51.192 1.00 0.00 C ATOM 0 HA PRO A 6 -26.080 -18.822 -54.143 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.107 -21.383 -53.147 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.130 -20.069 -53.773 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.640 -20.835 -50.979 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.353 -19.844 -51.636 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.409 -18.787 -50.131 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.562 -17.850 -51.345 1.00 0.00 H new ATOM 76 N LEU A 7 -28.408 -19.812 -54.166 1.00 0.00 N ATOM 77 CA LEU A 7 -29.596 -20.580 -54.522 1.00 0.00 C ATOM 78 C LEU A 7 -30.513 -19.762 -55.424 1.00 0.00 C ATOM 79 O LEU A 7 -30.050 -18.924 -56.200 1.00 0.00 O ATOM 80 CB LEU A 7 -30.354 -20.987 -53.257 1.00 0.00 C ATOM 81 CG LEU A 7 -31.121 -22.284 -53.514 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.232 -23.481 -53.175 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.375 -22.316 -52.637 1.00 0.00 C ATOM 0 H LEU A 7 -28.463 -18.817 -54.385 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.279 -21.474 -55.059 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.656 -21.123 -52.431 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.045 -20.196 -52.964 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.409 -22.333 -54.564 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.780 -24.405 -53.359 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.339 -23.459 -53.799 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.943 -23.434 -52.125 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.923 -23.240 -52.819 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.086 -22.266 -51.587 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.010 -21.464 -52.879 1.00 0.00 H new