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 Set 1.1: A 3 THR OG1 : rot -76:sc= 0.196 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0.338 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.148 -9.832 -46.518 1.00 0.00 N ATOM 22 CA THR A 3 -30.384 -9.468 -47.203 1.00 0.00 C ATOM 23 C THR A 3 -30.992 -10.688 -47.888 1.00 0.00 C ATOM 24 O THR A 3 -32.210 -10.858 -47.906 1.00 0.00 O ATOM 25 CB THR A 3 -30.105 -8.382 -48.244 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.041 -8.497 -49.308 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.686 -8.546 -48.790 1.00 0.00 C ATOM 0 HA THR A 3 -31.090 -9.088 -46.464 1.00 0.00 H new ATOM 0 HB THR A 3 -30.200 -7.401 -47.779 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.791 -9.249 -49.884 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.490 -7.771 -49.531 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.969 -8.457 -47.973 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.586 -9.527 -49.255 1.00 0.00 H new ATOM 35 N THR A 4 -30.134 -11.533 -48.454 1.00 0.00 N ATOM 36 CA THR A 4 -30.602 -12.731 -49.139 1.00 0.00 C ATOM 37 C THR A 4 -29.551 -13.831 -49.053 1.00 0.00 C ATOM 38 O THR A 4 -28.557 -13.702 -48.337 1.00 0.00 O ATOM 39 CB THR A 4 -30.896 -12.414 -50.608 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.591 -11.051 -50.866 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.375 -12.673 -50.901 1.00 0.00 C ATOM 0 H THR A 4 -29.121 -11.411 -48.452 1.00 0.00 H new ATOM 0 HA THR A 4 -31.517 -13.074 -48.656 1.00 0.00 H new ATOM 0 HB THR A 4 -30.285 -13.051 -51.248 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.777 -10.846 -51.806 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.584 -12.447 -51.947 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.608 -13.719 -50.702 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.989 -12.037 -50.263 1.00 0.00 H new ATOM 49 N THR A 5 -29.782 -14.915 -49.786 1.00 0.00 N ATOM 50 CA THR A 5 -28.855 -16.040 -49.788 1.00 0.00 C ATOM 51 C THR A 5 -28.859 -16.724 -51.151 1.00 0.00 C ATOM 52 O THR A 5 -29.830 -16.635 -51.902 1.00 0.00 O ATOM 53 CB THR A 5 -29.253 -17.048 -48.707 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.634 -17.308 -48.818 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.972 -16.460 -47.322 1.00 0.00 C ATOM 0 H THR A 5 -30.599 -15.038 -50.384 1.00 0.00 H new ATOM 0 HA THR A 5 -27.852 -15.666 -49.580 1.00 0.00 H new ATOM 0 HB THR A 5 -28.680 -17.966 -48.835 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.901 -17.954 -48.131 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.257 -17.181 -46.556 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.909 -16.235 -47.231 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.549 -15.545 -47.191 1.00 0.00 H new ATOM 62 N PRO A 6 -27.791 -17.403 -51.472 1.00 0.00 N ATOM 63 CA PRO A 6 -27.642 -18.124 -52.765 1.00 0.00 C ATOM 64 C PRO A 6 -28.894 -18.919 -53.129 1.00 0.00 C ATOM 65 O PRO A 6 -29.235 -19.894 -52.456 1.00 0.00 O ATOM 66 CB PRO A 6 -26.447 -19.065 -52.545 1.00 0.00 C ATOM 67 CG PRO A 6 -25.969 -18.848 -51.140 1.00 0.00 C ATOM 68 CD PRO A 6 -26.604 -17.555 -50.633 1.00 0.00 C ATOM 0 HA PRO A 6 -27.490 -17.431 -53.592 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.741 -20.104 -52.696 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.652 -18.852 -53.260 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.251 -19.688 -50.505 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.882 -18.778 -51.112 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.866 -17.624 -49.577 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.927 -16.707 -50.739 1.00 0.00 H new ATOM 76 N LEU A 7 -29.571 -18.494 -54.195 1.00 0.00 N ATOM 77 CA LEU A 7 -30.794 -19.164 -54.653 1.00 0.00 C ATOM 78 C LEU A 7 -30.463 -20.509 -55.293 1.00 0.00 C ATOM 79 O LEU A 7 -29.317 -20.769 -55.659 1.00 0.00 O ATOM 80 CB LEU A 7 -31.523 -18.283 -55.670 1.00 0.00 C ATOM 81 CG LEU A 7 -30.550 -17.869 -56.775 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.208 -18.077 -58.140 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.186 -16.392 -56.606 1.00 0.00 C ATOM 0 H LEU A 7 -29.296 -17.690 -54.759 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.436 -19.333 -53.789 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.367 -18.825 -56.098 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.928 -17.399 -55.177 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.648 -18.477 -56.710 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.514 -17.782 -58.927 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.469 -19.128 -58.262 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.111 -17.469 -58.205 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.493 -16.096 -57.393 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.089 -15.785 -56.671 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.717 -16.242 -55.634 1.00 0.00 H new