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 -28:sc= 0.134 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 26:sc= 0.268 USER MOD Single : A 7 THR OG1 : rot 20:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 3.201 -19.086 8.403 1.00 0.00 N ATOM 36 CA THR A 4 3.190 -17.787 7.742 1.00 0.00 C ATOM 37 C THR A 4 4.408 -16.967 8.153 1.00 0.00 C ATOM 38 O THR A 4 5.117 -17.319 9.096 1.00 0.00 O ATOM 39 CB THR A 4 1.912 -17.027 8.108 1.00 0.00 C ATOM 40 OG1 THR A 4 1.865 -16.871 9.509 1.00 0.00 O ATOM 41 CG2 THR A 4 0.687 -17.825 7.658 1.00 0.00 C ATOM 0 HA THR A 4 3.222 -17.947 6.664 1.00 0.00 H new ATOM 0 HB THR A 4 1.912 -16.055 7.615 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.354 -17.605 9.936 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.219 -17.280 7.921 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.723 -17.969 6.578 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.683 -18.796 8.154 1.00 0.00 H new ATOM 48 N THR A 5 4.644 -15.870 7.440 1.00 0.00 N ATOM 49 CA THR A 5 5.781 -15.007 7.740 1.00 0.00 C ATOM 50 C THR A 5 5.354 -13.542 7.744 1.00 0.00 C ATOM 51 O THR A 5 4.538 -13.121 6.926 1.00 0.00 O ATOM 52 CB THR A 5 6.884 -15.215 6.699 1.00 0.00 C ATOM 53 OG1 THR A 5 6.365 -14.903 5.424 1.00 0.00 O ATOM 54 CG2 THR A 5 7.333 -16.677 6.704 1.00 0.00 C ATOM 0 H THR A 5 4.069 -15.560 6.657 1.00 0.00 H new ATOM 0 HA THR A 5 6.160 -15.267 8.728 1.00 0.00 H new ATOM 0 HB THR A 5 7.734 -14.574 6.934 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.062 -15.030 4.747 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.118 -16.819 5.961 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.716 -16.937 7.691 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.485 -17.319 6.463 1.00 0.00 H new ATOM 61 N THR A 6 5.912 -12.773 8.673 1.00 0.00 N ATOM 62 CA THR A 6 5.582 -11.355 8.775 1.00 0.00 C ATOM 63 C THR A 6 6.711 -10.500 8.211 1.00 0.00 C ATOM 64 O THR A 6 7.877 -10.684 8.561 1.00 0.00 O ATOM 65 CB THR A 6 5.338 -10.980 10.239 1.00 0.00 C ATOM 66 OG1 THR A 6 6.515 -11.238 10.973 1.00 0.00 O ATOM 67 CG2 THR A 6 4.204 -11.833 10.811 1.00 0.00 C ATOM 0 H THR A 6 6.589 -13.103 9.361 1.00 0.00 H new ATOM 0 HA THR A 6 4.677 -11.169 8.196 1.00 0.00 H new ATOM 0 HB THR A 6 5.068 -9.926 10.306 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.290 -11.194 10.375 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.035 -11.562 11.853 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.293 -11.659 10.238 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.475 -12.887 10.750 1.00 0.00 H new ATOM 74 N THR A 7 6.358 -9.563 7.337 1.00 0.00 N ATOM 75 CA THR A 7 7.351 -8.685 6.729 1.00 0.00 C ATOM 76 C THR A 7 7.353 -7.323 7.415 1.00 0.00 C ATOM 77 O THR A 7 6.384 -6.570 7.327 1.00 0.00 O ATOM 78 CB THR A 7 7.049 -8.508 5.239 1.00 0.00 C ATOM 79 OG1 THR A 7 5.808 -7.850 5.106 1.00 0.00 O ATOM 80 CG2 THR A 7 6.959 -9.876 4.561 1.00 0.00 C ATOM 0 H THR A 7 5.399 -9.393 7.035 1.00 0.00 H new ATOM 0 HA THR A 7 8.334 -9.141 6.849 1.00 0.00 H new ATOM 0 HB THR A 7 7.843 -7.925 4.772 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.590 -7.391 5.944 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.744 -9.743 3.501 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.907 -10.402 4.676 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.162 -10.459 5.023 1.00 0.00 H new