USER MOD reduce.3.24.130724 H: found=0, std=0, add=22, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 23 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 154:sc= -1.96! USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.111 -3.481 -7.138 1.00 0.00 N ATOM 62 CA THR A 4 3.182 -2.779 -7.837 1.00 0.00 C ATOM 63 C THR A 4 4.509 -2.993 -7.090 1.00 0.00 C ATOM 64 O THR A 4 4.645 -2.552 -5.950 1.00 0.00 O ATOM 65 CB THR A 4 2.872 -1.282 -7.909 1.00 0.00 C ATOM 66 OG1 THR A 4 4.075 -0.565 -8.149 1.00 0.00 O ATOM 67 CG2 THR A 4 2.252 -0.813 -6.593 1.00 0.00 C ATOM 0 HA THR A 4 3.263 -3.174 -8.850 1.00 0.00 H new ATOM 0 HB THR A 4 2.166 -1.099 -8.719 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.867 0.281 -8.597 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.035 0.253 -6.653 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.328 -1.362 -6.410 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.950 -0.996 -5.776 1.00 0.00 H new ATOM 75 N PRO A 5 5.484 -3.660 -7.677 1.00 0.00 N ATOM 76 CA PRO A 5 6.784 -3.910 -6.992 1.00 0.00 C ATOM 77 C PRO A 5 7.696 -2.686 -7.010 1.00 0.00 C ATOM 78 O PRO A 5 8.905 -2.798 -6.809 1.00 0.00 O ATOM 79 CB PRO A 5 7.396 -5.060 -7.786 1.00 0.00 C ATOM 80 CG PRO A 5 6.831 -4.937 -9.163 1.00 0.00 C ATOM 81 CD PRO A 5 5.472 -4.242 -9.034 1.00 0.00 C ATOM 0 HA PRO A 5 6.649 -4.140 -5.935 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.484 -4.992 -7.800 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.142 -6.023 -7.342 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.499 -4.360 -9.803 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.719 -5.919 -9.622 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.346 -3.472 -9.795 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.651 -4.949 -9.156 1.00 0.00 H new ATOM 89 N VAL A 6 7.108 -1.519 -7.251 1.00 0.00 N ATOM 90 CA VAL A 6 7.879 -0.281 -7.292 1.00 0.00 C ATOM 91 C VAL A 6 7.862 0.406 -5.929 1.00 0.00 C ATOM 92 O VAL A 6 8.715 1.242 -5.635 1.00 0.00 O ATOM 93 CB VAL A 6 7.304 0.660 -8.353 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.182 1.507 -7.742 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.411 1.581 -8.869 1.00 0.00 C ATOM 0 H VAL A 6 6.109 -1.404 -7.420 1.00 0.00 H new ATOM 0 HA VAL A 6 8.910 -0.525 -7.548 1.00 0.00 H new ATOM 0 HB VAL A 6 6.903 0.070 -9.177 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.776 2.175 -8.501 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.392 0.853 -7.374 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.580 2.096 -6.916 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.003 2.252 -9.625 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.812 2.167 -8.042 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.208 0.981 -9.308 1.00 0.00 H new