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 -5:sc= 0.892 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.127 -3.483 -7.096 1.00 0.00 N ATOM 62 CA THR A 4 3.188 -2.739 -7.765 1.00 0.00 C ATOM 63 C THR A 4 4.528 -2.990 -7.054 1.00 0.00 C ATOM 64 O THR A 4 4.686 -2.593 -5.899 1.00 0.00 O ATOM 65 CB THR A 4 2.870 -1.242 -7.720 1.00 0.00 C ATOM 66 OG1 THR A 4 1.823 -1.010 -6.789 1.00 0.00 O ATOM 67 CG2 THR A 4 2.438 -0.763 -9.106 1.00 0.00 C ATOM 0 HA THR A 4 3.257 -3.071 -8.801 1.00 0.00 H new ATOM 0 HB THR A 4 3.760 -0.693 -7.413 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.493 -1.867 -6.447 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.213 0.303 -9.069 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.243 -0.939 -9.819 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.549 -1.311 -9.420 1.00 0.00 H new ATOM 75 N PRO A 5 5.490 -3.634 -7.684 1.00 0.00 N ATOM 76 CA PRO A 5 6.803 -3.910 -7.036 1.00 0.00 C ATOM 77 C PRO A 5 7.716 -2.686 -7.041 1.00 0.00 C ATOM 78 O PRO A 5 8.921 -2.797 -6.813 1.00 0.00 O ATOM 79 CB PRO A 5 7.393 -5.037 -7.880 1.00 0.00 C ATOM 80 CG PRO A 5 6.801 -4.868 -9.241 1.00 0.00 C ATOM 81 CD PRO A 5 5.451 -4.166 -9.061 1.00 0.00 C ATOM 0 HA PRO A 5 6.694 -4.174 -5.984 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.481 -4.973 -7.914 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.144 -6.012 -7.462 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.460 -4.278 -9.877 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.671 -5.835 -9.727 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.319 -3.368 -9.791 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.622 -4.861 -9.195 1.00 0.00 H new ATOM 89 N VAL A 6 7.133 -1.521 -7.303 1.00 0.00 N ATOM 90 CA VAL A 6 7.902 -0.283 -7.334 1.00 0.00 C ATOM 91 C VAL A 6 7.890 0.390 -5.966 1.00 0.00 C ATOM 92 O VAL A 6 8.745 1.223 -5.665 1.00 0.00 O ATOM 93 CB VAL A 6 7.317 0.669 -8.378 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.144 1.439 -7.768 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.396 1.658 -8.827 1.00 0.00 C ATOM 0 H VAL A 6 6.138 -1.408 -7.496 1.00 0.00 H new ATOM 0 HA VAL A 6 8.932 -0.524 -7.599 1.00 0.00 H new ATOM 0 HB VAL A 6 6.968 0.095 -9.236 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.728 2.117 -8.513 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.375 0.736 -7.447 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.493 2.013 -6.909 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.980 2.337 -9.571 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.745 2.231 -7.968 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.232 1.111 -9.262 1.00 0.00 H new