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 -161:sc= -1.03 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.212 -3.197 -7.058 1.00 0.00 N ATOM 62 CA THR A 4 3.380 -2.548 -7.643 1.00 0.00 C ATOM 63 C THR A 4 4.656 -3.031 -6.933 1.00 0.00 C ATOM 64 O THR A 4 4.826 -2.769 -5.743 1.00 0.00 O ATOM 65 CB THR A 4 3.267 -1.029 -7.494 1.00 0.00 C ATOM 66 OG1 THR A 4 4.559 -0.448 -7.598 1.00 0.00 O ATOM 67 CG2 THR A 4 2.662 -0.687 -6.132 1.00 0.00 C ATOM 0 HA THR A 4 3.430 -2.805 -8.701 1.00 0.00 H new ATOM 0 HB THR A 4 2.624 -0.636 -8.282 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.544 0.453 -7.213 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.583 0.395 -6.030 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.670 -1.132 -6.052 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.301 -1.080 -5.341 1.00 0.00 H new ATOM 75 N PRO A 5 5.550 -3.728 -7.606 1.00 0.00 N ATOM 76 CA PRO A 5 6.798 -4.229 -6.964 1.00 0.00 C ATOM 77 C PRO A 5 7.861 -3.140 -6.838 1.00 0.00 C ATOM 78 O PRO A 5 9.039 -3.432 -6.630 1.00 0.00 O ATOM 79 CB PRO A 5 7.267 -5.339 -7.903 1.00 0.00 C ATOM 80 CG PRO A 5 6.743 -4.967 -9.251 1.00 0.00 C ATOM 81 CD PRO A 5 5.488 -4.116 -9.029 1.00 0.00 C ATOM 0 HA PRO A 5 6.623 -4.571 -5.944 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.354 -5.413 -7.911 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.884 -6.309 -7.587 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.491 -4.410 -9.815 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.506 -5.859 -9.831 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.482 -3.241 -9.679 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.582 -4.681 -9.247 1.00 0.00 H new ATOM 89 N VAL A 6 7.434 -1.886 -6.968 1.00 0.00 N ATOM 90 CA VAL A 6 8.353 -0.754 -6.868 1.00 0.00 C ATOM 91 C VAL A 6 7.877 0.234 -5.807 1.00 0.00 C ATOM 92 O VAL A 6 8.680 0.769 -5.042 1.00 0.00 O ATOM 93 CB VAL A 6 8.461 -0.043 -8.221 1.00 0.00 C ATOM 94 CG1 VAL A 6 7.062 0.173 -8.807 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.145 1.312 -8.029 1.00 0.00 C ATOM 0 H VAL A 6 6.463 -1.628 -7.142 1.00 0.00 H new ATOM 0 HA VAL A 6 9.333 -1.134 -6.580 1.00 0.00 H new ATOM 0 HB VAL A 6 9.047 -0.657 -8.905 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.145 0.679 -9.769 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.572 -0.791 -8.945 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.472 0.785 -8.125 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.223 1.820 -8.990 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.557 1.922 -7.343 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.143 1.161 -7.617 1.00 0.00 H new