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 -15:sc= 0.889 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.206 -3.291 -7.058 1.00 0.00 N ATOM 62 CA THR A 4 3.332 -2.588 -7.664 1.00 0.00 C ATOM 63 C THR A 4 4.641 -3.015 -6.981 1.00 0.00 C ATOM 64 O THR A 4 4.829 -2.736 -5.796 1.00 0.00 O ATOM 65 CB THR A 4 3.147 -1.078 -7.491 1.00 0.00 C ATOM 66 OG1 THR A 4 2.127 -0.836 -6.532 1.00 0.00 O ATOM 67 CG2 THR A 4 2.753 -0.449 -8.827 1.00 0.00 C ATOM 0 HA THR A 4 3.376 -2.835 -8.725 1.00 0.00 H new ATOM 0 HB THR A 4 4.083 -0.635 -7.149 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.617 -1.659 -6.382 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.622 0.626 -8.699 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.537 -0.634 -9.562 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.818 -0.889 -9.175 1.00 0.00 H new ATOM 75 N PRO A 5 5.549 -3.680 -7.669 1.00 0.00 N ATOM 76 CA PRO A 5 6.831 -4.123 -7.052 1.00 0.00 C ATOM 77 C PRO A 5 7.846 -2.986 -6.955 1.00 0.00 C ATOM 78 O PRO A 5 9.030 -3.219 -6.710 1.00 0.00 O ATOM 79 CB PRO A 5 7.326 -5.219 -7.993 1.00 0.00 C ATOM 80 CG PRO A 5 6.756 -4.879 -9.332 1.00 0.00 C ATOM 81 CD PRO A 5 5.470 -4.083 -9.088 1.00 0.00 C ATOM 0 HA PRO A 5 6.695 -4.467 -6.027 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.415 -5.247 -8.025 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.992 -6.202 -7.662 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.466 -4.293 -9.915 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.546 -5.784 -9.902 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.410 -3.215 -9.745 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.585 -4.690 -9.280 1.00 0.00 H new ATOM 89 N VAL A 6 7.370 -1.759 -7.148 1.00 0.00 N ATOM 90 CA VAL A 6 8.236 -0.586 -7.081 1.00 0.00 C ATOM 91 C VAL A 6 7.824 0.317 -5.923 1.00 0.00 C ATOM 92 O VAL A 6 8.604 1.156 -5.469 1.00 0.00 O ATOM 93 CB VAL A 6 8.156 0.197 -8.393 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.690 0.404 -8.775 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.833 1.557 -8.214 1.00 0.00 C ATOM 0 H VAL A 6 6.392 -1.552 -7.351 1.00 0.00 H new ATOM 0 HA VAL A 6 9.260 -0.922 -6.920 1.00 0.00 H new ATOM 0 HB VAL A 6 8.661 -0.361 -9.182 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.633 0.962 -9.710 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.206 -0.565 -8.900 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.184 0.963 -7.988 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.777 2.117 -9.148 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.327 2.114 -7.426 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.878 1.410 -7.941 1.00 0.00 H new