USER MOD reduce.3.24.130724 H: found=0, std=0, add=27, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 24 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 4 THR OG1 : rot -34:sc= 0.0989 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 2.872 -19.325 8.112 1.00 0.00 N ATOM 36 CA THR A 4 2.851 -17.971 7.575 1.00 0.00 C ATOM 37 C THR A 4 4.149 -17.242 7.911 1.00 0.00 C ATOM 38 O THR A 4 4.952 -17.721 8.711 1.00 0.00 O ATOM 39 CB THR A 4 1.665 -17.202 8.162 1.00 0.00 C ATOM 40 OG1 THR A 4 1.822 -17.130 9.563 1.00 0.00 O ATOM 41 CG2 THR A 4 0.363 -17.940 7.848 1.00 0.00 C ATOM 0 HA THR A 4 2.751 -18.027 6.491 1.00 0.00 H new ATOM 0 HB THR A 4 1.628 -16.202 7.730 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.258 -17.946 9.886 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.478 -17.389 8.268 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.241 -18.020 6.768 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.396 -18.938 8.284 1.00 0.00 H new ATOM 48 N THR A 5 4.348 -16.082 7.293 1.00 0.00 N ATOM 49 CA THR A 5 5.554 -15.298 7.535 1.00 0.00 C ATOM 50 C THR A 5 5.201 -13.829 7.742 1.00 0.00 C ATOM 51 O THR A 5 4.308 -13.293 7.086 1.00 0.00 O ATOM 52 CB THR A 5 6.516 -15.440 6.353 1.00 0.00 C ATOM 53 OG1 THR A 5 5.930 -14.828 5.224 1.00 0.00 O ATOM 54 CG2 THR A 5 6.747 -16.921 6.047 1.00 0.00 C ATOM 0 H THR A 5 3.696 -15.667 6.627 1.00 0.00 H new ATOM 0 HA THR A 5 6.037 -15.673 8.437 1.00 0.00 H new ATOM 0 HB THR A 5 7.468 -14.969 6.596 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.535 -14.909 4.457 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.432 -17.016 5.205 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.176 -17.411 6.921 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.797 -17.393 5.797 1.00 0.00 H new ATOM 61 N THR A 6 5.911 -13.184 8.664 1.00 0.00 N ATOM 62 CA THR A 6 5.673 -11.775 8.959 1.00 0.00 C ATOM 63 C THR A 6 6.763 -10.901 8.348 1.00 0.00 C ATOM 64 O THR A 6 7.751 -11.405 7.813 1.00 0.00 O ATOM 65 CB THR A 6 5.630 -11.560 10.473 1.00 0.00 C ATOM 66 OG1 THR A 6 6.920 -11.789 10.997 1.00 0.00 O ATOM 67 CG2 THR A 6 4.657 -12.553 11.110 1.00 0.00 C ATOM 0 H THR A 6 6.653 -13.613 9.217 1.00 0.00 H new ATOM 0 HA THR A 6 4.715 -11.491 8.523 1.00 0.00 H new ATOM 0 HB THR A 6 5.303 -10.543 10.689 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.908 -11.653 11.967 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.630 -12.395 12.188 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.660 -12.402 10.696 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.986 -13.571 10.900 1.00 0.00 H new ATOM 74 N THR A 7 6.571 -9.588 8.430 1.00 0.00 N ATOM 75 CA THR A 7 7.542 -8.647 7.882 1.00 0.00 C ATOM 76 C THR A 7 7.740 -7.469 8.830 1.00 0.00 C ATOM 77 O THR A 7 6.846 -7.120 9.601 1.00 0.00 O ATOM 78 CB THR A 7 7.066 -8.141 6.518 1.00 0.00 C ATOM 79 OG1 THR A 7 5.672 -7.941 6.580 1.00 0.00 O ATOM 80 CG2 THR A 7 7.365 -9.188 5.443 1.00 0.00 C ATOM 0 H THR A 7 5.758 -9.154 8.867 1.00 0.00 H new ATOM 0 HA THR A 7 8.495 -9.163 7.763 1.00 0.00 H new ATOM 0 HB THR A 7 7.580 -7.212 6.271 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.350 -7.615 5.714 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.024 -8.823 4.474 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.438 -9.373 5.404 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.846 -10.116 5.684 1.00 0.00 H new