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= -0.374 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 0.254 -52.282 -21.515 1.00 0.00 N ATOM 8 CA PRO A 2 1.332 -53.256 -21.836 1.00 0.00 C ATOM 9 C PRO A 2 2.645 -52.906 -21.139 1.00 0.00 C ATOM 10 O PRO A 2 3.150 -51.791 -21.271 1.00 0.00 O ATOM 11 CB PRO A 2 1.485 -53.173 -23.362 1.00 0.00 C ATOM 12 CG PRO A 2 0.495 -52.155 -23.847 1.00 0.00 C ATOM 13 CD PRO A 2 -0.493 -51.897 -22.711 1.00 0.00 C ATOM 0 HA PRO A 2 1.081 -54.259 -21.492 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.500 -52.883 -23.633 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.297 -54.143 -23.822 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.002 -51.233 -24.131 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.026 -52.519 -24.733 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.798 -50.851 -22.674 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.400 -52.490 -22.826 1.00 0.00 H new ATOM 21 N THR A 3 3.191 -53.865 -20.399 1.00 0.00 N ATOM 22 CA THR A 3 4.445 -53.645 -19.686 1.00 0.00 C ATOM 23 C THR A 3 5.622 -54.170 -20.502 1.00 0.00 C ATOM 24 O THR A 3 5.440 -54.757 -21.568 1.00 0.00 O ATOM 25 CB THR A 3 4.405 -54.353 -18.331 1.00 0.00 C ATOM 26 OG1 THR A 3 4.328 -55.744 -18.549 1.00 0.00 O ATOM 27 CG2 THR A 3 3.170 -53.906 -17.548 1.00 0.00 C ATOM 0 H THR A 3 2.789 -54.795 -20.277 1.00 0.00 H new ATOM 0 HA THR A 3 4.572 -52.573 -19.532 1.00 0.00 H new ATOM 0 HB THR A 3 5.302 -54.105 -17.764 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.303 -56.209 -17.687 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.147 -54.414 -16.584 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.210 -52.828 -17.390 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.271 -54.157 -18.112 1.00 0.00 H new ATOM 34 N THR A 4 6.831 -53.954 -19.994 1.00 0.00 N ATOM 35 CA THR A 4 8.033 -54.408 -20.683 1.00 0.00 C ATOM 36 C THR A 4 9.017 -55.026 -19.696 1.00 0.00 C ATOM 37 O THR A 4 8.989 -54.720 -18.503 1.00 0.00 O ATOM 38 CB THR A 4 8.698 -53.233 -21.403 1.00 0.00 C ATOM 39 OG1 THR A 4 9.055 -52.262 -20.445 1.00 0.00 O ATOM 40 CG2 THR A 4 7.718 -52.611 -22.397 1.00 0.00 C ATOM 0 H THR A 4 7.004 -53.470 -19.113 1.00 0.00 H new ATOM 0 HA THR A 4 7.746 -55.165 -21.413 1.00 0.00 H new ATOM 0 HB THR A 4 9.580 -53.584 -21.939 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.484 -51.503 -20.893 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.198 -51.775 -22.906 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.420 -53.360 -23.131 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.837 -52.254 -21.864 1.00 0.00 H new ATOM 47 N THR A 5 9.885 -55.897 -20.199 1.00 0.00 N ATOM 48 CA THR A 5 10.871 -56.555 -19.350 1.00 0.00 C ATOM 49 C THR A 5 12.082 -55.651 -19.135 1.00 0.00 C ATOM 50 O THR A 5 12.326 -54.728 -19.912 1.00 0.00 O ATOM 51 CB THR A 5 11.320 -57.870 -19.991 1.00 0.00 C ATOM 52 OG1 THR A 5 12.738 -57.958 -19.942 1.00 0.00 O ATOM 53 CG2 THR A 5 10.854 -57.914 -21.447 1.00 0.00 C ATOM 0 H THR A 5 9.926 -56.162 -21.183 1.00 0.00 H new ATOM 0 HA THR A 5 10.410 -56.762 -18.384 1.00 0.00 H new ATOM 0 HB THR A 5 10.884 -58.708 -19.447 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.028 -58.800 -20.351 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.174 -58.851 -21.903 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.767 -57.845 -21.483 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.289 -57.077 -21.994 1.00 0.00 H new ATOM 61 N PRO A 6 12.834 -55.904 -18.099 1.00 0.00 N ATOM 62 CA PRO A 6 14.042 -55.105 -17.760 1.00 0.00 C ATOM 63 C PRO A 6 14.903 -54.820 -18.989 1.00 0.00 C ATOM 64 O PRO A 6 15.674 -55.672 -19.430 1.00 0.00 O ATOM 65 CB PRO A 6 14.807 -55.973 -16.748 1.00 0.00 C ATOM 66 CG PRO A 6 14.007 -57.230 -16.557 1.00 0.00 C ATOM 67 CD PRO A 6 12.615 -56.982 -17.137 1.00 0.00 C ATOM 0 HA PRO A 6 13.776 -54.127 -17.360 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.807 -56.204 -17.116 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.929 -55.446 -15.802 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.487 -58.070 -17.059 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.942 -57.486 -15.499 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.216 -57.875 -17.618 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.904 -56.692 -16.364 1.00 0.00 H new