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=0.000289 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.317 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.441 -54.106 -21.290 1.00 0.00 N ATOM 8 CA PRO A 2 0.816 -54.880 -21.469 1.00 0.00 C ATOM 9 C PRO A 2 2.048 -54.065 -21.084 1.00 0.00 C ATOM 10 O PRO A 2 2.232 -52.942 -21.550 1.00 0.00 O ATOM 11 CB PRO A 2 0.841 -55.231 -22.965 1.00 0.00 C ATOM 12 CG PRO A 2 -0.401 -54.648 -23.572 1.00 0.00 C ATOM 13 CD PRO A 2 -0.980 -53.653 -22.570 1.00 0.00 C ATOM 0 HA PRO A 2 0.839 -55.761 -20.828 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.732 -54.823 -23.442 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.870 -56.311 -23.107 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.170 -54.152 -24.515 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.124 -55.433 -23.794 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.674 -52.632 -22.796 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.070 -53.667 -22.574 1.00 0.00 H new ATOM 21 N THR A 3 2.889 -54.641 -20.230 1.00 0.00 N ATOM 22 CA THR A 3 4.101 -53.959 -19.789 1.00 0.00 C ATOM 23 C THR A 3 5.297 -54.397 -20.629 1.00 0.00 C ATOM 24 O THR A 3 5.254 -55.428 -21.299 1.00 0.00 O ATOM 25 CB THR A 3 4.368 -54.270 -18.314 1.00 0.00 C ATOM 26 OG1 THR A 3 4.620 -55.652 -18.183 1.00 0.00 O ATOM 27 CG2 THR A 3 3.140 -53.909 -17.479 1.00 0.00 C ATOM 0 H THR A 3 2.755 -55.571 -19.832 1.00 0.00 H new ATOM 0 HA THR A 3 3.958 -52.886 -19.913 1.00 0.00 H new ATOM 0 HB THR A 3 5.224 -53.692 -17.967 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.795 -55.865 -17.242 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.335 -54.132 -16.430 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.924 -52.846 -17.590 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.284 -54.491 -17.821 1.00 0.00 H new ATOM 34 N THR A 4 6.365 -53.607 -20.585 1.00 0.00 N ATOM 35 CA THR A 4 7.569 -53.923 -21.345 1.00 0.00 C ATOM 36 C THR A 4 8.647 -54.492 -20.429 1.00 0.00 C ATOM 37 O THR A 4 8.594 -54.320 -19.212 1.00 0.00 O ATOM 38 CB THR A 4 8.096 -52.663 -22.037 1.00 0.00 C ATOM 39 OG1 THR A 4 8.298 -51.665 -21.061 1.00 0.00 O ATOM 40 CG2 THR A 4 7.069 -52.162 -23.053 1.00 0.00 C ATOM 0 H THR A 4 6.422 -52.750 -20.035 1.00 0.00 H new ATOM 0 HA THR A 4 7.316 -54.671 -22.097 1.00 0.00 H new ATOM 0 HB THR A 4 9.030 -52.890 -22.550 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.637 -50.852 -21.490 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.449 -51.265 -23.542 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.889 -52.935 -23.800 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.135 -51.928 -22.541 1.00 0.00 H new ATOM 47 N THR A 5 9.624 -55.169 -21.022 1.00 0.00 N ATOM 48 CA THR A 5 10.709 -55.764 -20.249 1.00 0.00 C ATOM 49 C THR A 5 11.779 -54.721 -19.939 1.00 0.00 C ATOM 50 O THR A 5 11.879 -53.697 -20.615 1.00 0.00 O ATOM 51 CB THR A 5 11.332 -56.923 -21.029 1.00 0.00 C ATOM 52 OG1 THR A 5 12.748 -56.813 -20.983 1.00 0.00 O ATOM 53 CG2 THR A 5 10.861 -56.876 -22.483 1.00 0.00 C ATOM 0 H THR A 5 9.688 -55.319 -22.029 1.00 0.00 H new ATOM 0 HA THR A 5 10.300 -56.138 -19.311 1.00 0.00 H new ATOM 0 HB THR A 5 11.025 -57.869 -20.583 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.150 -57.555 -21.481 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.306 -57.703 -23.037 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.775 -56.960 -22.516 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.166 -55.932 -22.934 1.00 0.00 H new ATOM 61 N PRO A 6 12.573 -54.968 -18.934 1.00 0.00 N ATOM 62 CA PRO A 6 13.657 -54.043 -18.510 1.00 0.00 C ATOM 63 C PRO A 6 14.452 -53.512 -19.700 1.00 0.00 C ATOM 64 O PRO A 6 14.965 -54.284 -20.510 1.00 0.00 O ATOM 65 CB PRO A 6 14.551 -54.892 -17.592 1.00 0.00 C ATOM 66 CG PRO A 6 13.942 -56.263 -17.533 1.00 0.00 C ATOM 67 CD PRO A 6 12.523 -56.160 -18.087 1.00 0.00 C ATOM 0 HA PRO A 6 13.258 -53.160 -18.011 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.569 -54.938 -17.980 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.609 -54.453 -16.596 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.531 -56.970 -18.118 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.927 -56.632 -16.507 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.250 -57.047 -18.658 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.787 -56.055 -17.290 1.00 0.00 H new