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 180:sc= -0.842! 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 -29.572 -10.423 -47.243 1.00 0.00 N ATOM 22 CA THR A 3 -28.614 -11.327 -47.869 1.00 0.00 C ATOM 23 C THR A 3 -29.339 -12.432 -48.630 1.00 0.00 C ATOM 24 O THR A 3 -30.568 -12.493 -48.633 1.00 0.00 O ATOM 25 CB THR A 3 -27.709 -11.948 -46.802 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.119 -13.133 -47.318 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.535 -12.284 -45.561 1.00 0.00 C ATOM 0 HA THR A 3 -28.008 -10.755 -48.572 1.00 0.00 H new ATOM 0 HB THR A 3 -26.926 -11.240 -46.531 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.538 -13.532 -46.637 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.889 -12.726 -44.803 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.987 -11.374 -45.167 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.320 -12.992 -45.827 1.00 0.00 H new ATOM 35 N THR A 4 -28.568 -13.302 -49.274 1.00 0.00 N ATOM 36 CA THR A 4 -29.149 -14.402 -50.037 1.00 0.00 C ATOM 37 C THR A 4 -28.201 -15.596 -50.060 1.00 0.00 C ATOM 38 O THR A 4 -27.055 -15.500 -49.621 1.00 0.00 O ATOM 39 CB THR A 4 -29.437 -13.949 -51.470 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.237 -13.475 -52.065 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.478 -12.829 -51.454 1.00 0.00 C ATOM 0 H THR A 4 -27.549 -13.268 -49.284 1.00 0.00 H new ATOM 0 HA THR A 4 -30.081 -14.701 -49.557 1.00 0.00 H new ATOM 0 HB THR A 4 -29.822 -14.790 -52.047 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.419 -13.186 -52.984 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.682 -12.507 -52.475 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.398 -13.194 -50.998 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.097 -11.986 -50.878 1.00 0.00 H new ATOM 49 N THR A 5 -28.688 -16.722 -50.573 1.00 0.00 N ATOM 50 CA THR A 5 -27.874 -17.930 -50.648 1.00 0.00 C ATOM 51 C THR A 5 -28.277 -18.774 -51.853 1.00 0.00 C ATOM 52 O THR A 5 -29.391 -18.655 -52.363 1.00 0.00 O ATOM 53 CB THR A 5 -28.041 -18.752 -49.368 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.325 -18.507 -48.838 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.993 -18.326 -48.338 1.00 0.00 C ATOM 0 H THR A 5 -29.634 -16.823 -50.940 1.00 0.00 H new ATOM 0 HA THR A 5 -26.830 -17.636 -50.758 1.00 0.00 H new ATOM 0 HB THR A 5 -27.917 -19.811 -49.595 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.445 -19.030 -48.018 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.116 -18.914 -47.429 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.995 -18.491 -48.744 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.120 -17.269 -48.106 1.00 0.00 H new ATOM 62 N PRO A 6 -27.393 -19.617 -52.307 1.00 0.00 N ATOM 63 CA PRO A 6 -27.642 -20.502 -53.478 1.00 0.00 C ATOM 64 C PRO A 6 -29.020 -21.156 -53.416 1.00 0.00 C ATOM 65 O PRO A 6 -29.134 -22.377 -53.304 1.00 0.00 O ATOM 66 CB PRO A 6 -26.531 -21.562 -53.401 1.00 0.00 C ATOM 67 CG PRO A 6 -25.701 -21.241 -52.194 1.00 0.00 C ATOM 68 CD PRO A 6 -26.054 -19.821 -51.757 1.00 0.00 C ATOM 0 HA PRO A 6 -27.628 -19.944 -54.414 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.957 -22.562 -53.321 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.920 -21.547 -54.304 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.902 -21.950 -51.391 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.639 -21.317 -52.428 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.047 -19.722 -50.672 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.344 -19.092 -52.149 1.00 0.00 H new ATOM 76 N LEU A 7 -30.062 -20.335 -53.489 1.00 0.00 N ATOM 77 CA LEU A 7 -31.428 -20.845 -53.442 1.00 0.00 C ATOM 78 C LEU A 7 -32.421 -19.757 -53.839 1.00 0.00 C ATOM 79 O LEU A 7 -33.496 -19.641 -53.252 1.00 0.00 O ATOM 80 CB LEU A 7 -31.751 -21.342 -52.031 1.00 0.00 C ATOM 81 CG LEU A 7 -32.667 -22.564 -52.119 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.951 -22.189 -52.859 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.951 -23.684 -52.876 1.00 0.00 C ATOM 0 H LEU A 7 -29.989 -19.322 -53.580 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.511 -21.672 -54.147 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.832 -21.600 -51.505 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.235 -20.552 -51.457 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.915 -22.904 -51.114 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.603 -23.060 -52.921 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.462 -21.391 -52.320 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.705 -21.848 -53.864 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.603 -24.555 -52.939 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.703 -23.343 -53.881 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.036 -23.953 -52.348 1.00 0.00 H new