USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 33 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 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -3:sc= 0.881 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 0.032 -52.326 -18.682 1.00 0.00 N ATOM 8 CA PRO A 2 0.858 -53.255 -19.499 1.00 0.00 C ATOM 9 C PRO A 2 2.346 -52.923 -19.412 1.00 0.00 C ATOM 10 O PRO A 2 2.749 -51.779 -19.620 1.00 0.00 O ATOM 11 CB PRO A 2 0.340 -53.069 -20.934 1.00 0.00 C ATOM 12 CG PRO A 2 -0.753 -52.043 -20.876 1.00 0.00 C ATOM 13 CD PRO A 2 -1.154 -51.879 -19.412 1.00 0.00 C ATOM 0 HA PRO A 2 0.770 -54.284 -19.149 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.143 -52.741 -21.594 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.036 -54.011 -21.333 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.410 -51.094 -21.288 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.608 -52.359 -21.474 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.403 -50.844 -19.178 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.028 -52.481 -19.165 1.00 0.00 H new ATOM 21 N THR A 3 3.155 -53.931 -19.106 1.00 0.00 N ATOM 22 CA THR A 3 4.596 -53.734 -18.994 1.00 0.00 C ATOM 23 C THR A 3 5.291 -54.119 -20.297 1.00 0.00 C ATOM 24 O THR A 3 4.651 -54.583 -21.240 1.00 0.00 O ATOM 25 CB THR A 3 5.153 -54.582 -17.848 1.00 0.00 C ATOM 26 OG1 THR A 3 4.985 -55.945 -18.173 1.00 0.00 O ATOM 27 CG2 THR A 3 4.382 -54.283 -16.561 1.00 0.00 C ATOM 0 H THR A 3 2.841 -54.886 -18.932 1.00 0.00 H new ATOM 0 HA THR A 3 4.785 -52.680 -18.790 1.00 0.00 H new ATOM 0 HB THR A 3 6.208 -54.351 -17.701 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.339 -56.500 -17.448 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.782 -54.889 -15.748 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.486 -53.227 -16.312 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.328 -54.520 -16.705 1.00 0.00 H new ATOM 34 N THR A 4 6.605 -53.921 -20.341 1.00 0.00 N ATOM 35 CA THR A 4 7.376 -54.251 -21.534 1.00 0.00 C ATOM 36 C THR A 4 8.676 -54.953 -21.153 1.00 0.00 C ATOM 37 O THR A 4 9.049 -54.996 -19.981 1.00 0.00 O ATOM 38 CB THR A 4 7.693 -52.977 -22.320 1.00 0.00 C ATOM 39 OG1 THR A 4 7.691 -51.884 -21.427 1.00 0.00 O ATOM 40 CG2 THR A 4 6.621 -52.745 -23.386 1.00 0.00 C ATOM 0 H THR A 4 7.154 -53.537 -19.572 1.00 0.00 H new ATOM 0 HA THR A 4 6.782 -54.922 -22.155 1.00 0.00 H new ATOM 0 HB THR A 4 8.666 -53.077 -22.801 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.895 -51.060 -21.918 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.852 -51.837 -23.942 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.598 -53.594 -24.070 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.648 -52.639 -22.906 1.00 0.00 H new ATOM 47 N THR A 5 9.362 -55.499 -22.151 1.00 0.00 N ATOM 48 CA THR A 5 10.619 -56.197 -21.910 1.00 0.00 C ATOM 49 C THR A 5 11.774 -55.205 -21.819 1.00 0.00 C ATOM 50 O THR A 5 12.096 -54.517 -22.788 1.00 0.00 O ATOM 51 CB THR A 5 10.890 -57.194 -23.040 1.00 0.00 C ATOM 52 OG1 THR A 5 11.427 -56.504 -24.159 1.00 0.00 O ATOM 53 CG2 THR A 5 9.583 -57.881 -23.439 1.00 0.00 C ATOM 0 H THR A 5 9.071 -55.472 -23.128 1.00 0.00 H new ATOM 0 HA THR A 5 10.538 -56.733 -20.964 1.00 0.00 H new ATOM 0 HB THR A 5 11.603 -57.945 -22.701 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.452 -55.543 -23.970 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.776 -58.591 -24.243 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.173 -58.410 -22.579 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.868 -57.132 -23.779 1.00 0.00 H new ATOM 61 N PRO A 6 12.395 -55.122 -20.674 1.00 0.00 N ATOM 62 CA PRO A 6 13.545 -54.208 -20.440 1.00 0.00 C ATOM 63 C PRO A 6 14.828 -54.727 -21.081 1.00 0.00 C ATOM 64 O PRO A 6 14.831 -55.777 -21.725 1.00 0.00 O ATOM 65 CB PRO A 6 13.684 -54.151 -18.909 1.00 0.00 C ATOM 66 CG PRO A 6 12.610 -55.029 -18.338 1.00 0.00 C ATOM 67 CD PRO A 6 12.068 -55.891 -19.475 1.00 0.00 C ATOM 0 HA PRO A 6 13.376 -53.228 -20.886 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.670 -54.496 -18.598 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.577 -53.127 -18.550 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.010 -55.655 -17.540 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.814 -54.426 -17.901 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.536 -56.875 -19.490 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.994 -56.050 -19.381 1.00 0.00 H new