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 180:sc= -0.383 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.080 -52.387 -20.930 1.00 0.00 N ATOM 8 CA PRO A 2 0.880 -53.523 -20.911 1.00 0.00 C ATOM 9 C PRO A 2 2.293 -53.071 -20.552 1.00 0.00 C ATOM 10 O PRO A 2 2.716 -51.973 -20.914 1.00 0.00 O ATOM 11 CB PRO A 2 0.836 -54.088 -22.341 1.00 0.00 C ATOM 12 CG PRO A 2 -0.141 -53.249 -23.113 1.00 0.00 C ATOM 13 CD PRO A 2 -0.951 -52.440 -22.103 1.00 0.00 C ATOM 0 HA PRO A 2 0.611 -54.262 -20.156 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.824 -54.052 -22.801 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.526 -55.133 -22.334 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.383 -52.587 -23.802 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.797 -53.879 -23.713 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.179 -51.443 -22.479 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.903 -52.920 -21.875 1.00 0.00 H new ATOM 21 N THR A 3 3.018 -53.925 -19.836 1.00 0.00 N ATOM 22 CA THR A 3 4.383 -53.603 -19.433 1.00 0.00 C ATOM 23 C THR A 3 5.387 -54.210 -20.408 1.00 0.00 C ATOM 24 O THR A 3 5.062 -55.135 -21.151 1.00 0.00 O ATOM 25 CB THR A 3 4.650 -54.137 -18.023 1.00 0.00 C ATOM 26 OG1 THR A 3 4.582 -55.546 -18.054 1.00 0.00 O ATOM 27 CG2 THR A 3 3.585 -53.613 -17.059 1.00 0.00 C ATOM 0 H THR A 3 2.687 -54.838 -19.525 1.00 0.00 H new ATOM 0 HA THR A 3 4.498 -52.519 -19.439 1.00 0.00 H new ATOM 0 HB THR A 3 5.634 -53.808 -17.689 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.753 -55.902 -17.157 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.780 -53.996 -16.058 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.614 -52.524 -17.042 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.601 -53.945 -17.389 1.00 0.00 H new ATOM 34 N THR A 4 6.606 -53.682 -20.398 1.00 0.00 N ATOM 35 CA THR A 4 7.650 -54.179 -21.286 1.00 0.00 C ATOM 36 C THR A 4 8.636 -55.053 -20.518 1.00 0.00 C ATOM 37 O THR A 4 8.687 -55.015 -19.288 1.00 0.00 O ATOM 38 CB THR A 4 8.396 -53.006 -21.925 1.00 0.00 C ATOM 39 OG1 THR A 4 8.842 -52.144 -20.900 1.00 0.00 O ATOM 40 CG2 THR A 4 7.453 -52.230 -22.845 1.00 0.00 C ATOM 0 H THR A 4 6.894 -52.916 -19.790 1.00 0.00 H new ATOM 0 HA THR A 4 7.181 -54.779 -22.066 1.00 0.00 H new ATOM 0 HB THR A 4 9.239 -53.382 -22.505 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.324 -51.388 -21.295 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.990 -51.396 -23.297 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.084 -52.891 -23.629 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.612 -51.849 -22.266 1.00 0.00 H new ATOM 47 N THR A 5 9.418 -55.840 -21.250 1.00 0.00 N ATOM 48 CA THR A 5 10.396 -56.724 -20.626 1.00 0.00 C ATOM 49 C THR A 5 11.672 -55.958 -20.290 1.00 0.00 C ATOM 50 O THR A 5 11.942 -54.900 -20.858 1.00 0.00 O ATOM 51 CB THR A 5 10.727 -57.884 -21.566 1.00 0.00 C ATOM 52 OG1 THR A 5 12.136 -58.053 -21.630 1.00 0.00 O ATOM 53 CG2 THR A 5 10.183 -57.583 -22.964 1.00 0.00 C ATOM 0 H THR A 5 9.394 -55.884 -22.269 1.00 0.00 H new ATOM 0 HA THR A 5 9.967 -57.116 -19.704 1.00 0.00 H new ATOM 0 HB THR A 5 10.268 -58.798 -21.190 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.349 -58.797 -22.231 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.420 -58.411 -23.633 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.102 -57.455 -22.914 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.639 -56.669 -23.343 1.00 0.00 H new ATOM 61 N PRO A 6 12.452 -56.476 -19.382 1.00 0.00 N ATOM 62 CA PRO A 6 13.724 -55.839 -18.948 1.00 0.00 C ATOM 63 C PRO A 6 14.545 -55.335 -20.131 1.00 0.00 C ATOM 64 O PRO A 6 15.242 -56.107 -20.790 1.00 0.00 O ATOM 65 CB PRO A 6 14.475 -56.952 -18.198 1.00 0.00 C ATOM 66 CG PRO A 6 13.603 -58.174 -18.241 1.00 0.00 C ATOM 67 CD PRO A 6 12.208 -57.729 -18.670 1.00 0.00 C ATOM 0 HA PRO A 6 13.541 -54.961 -18.329 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.440 -57.150 -18.666 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.675 -56.656 -17.168 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.004 -58.906 -18.942 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.568 -58.654 -17.263 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.731 -58.469 -19.312 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.552 -57.582 -17.812 1.00 0.00 H new