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 150:sc= -2.02! USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.111 -3.480 -7.109 1.00 0.00 N ATOM 62 CA THR A 4 3.173 -2.763 -7.807 1.00 0.00 C ATOM 63 C THR A 4 4.510 -2.985 -7.082 1.00 0.00 C ATOM 64 O THR A 4 4.659 -2.562 -5.935 1.00 0.00 O ATOM 65 CB THR A 4 2.859 -1.265 -7.845 1.00 0.00 C ATOM 66 OG1 THR A 4 4.058 -0.540 -8.082 1.00 0.00 O ATOM 67 CG2 THR A 4 2.253 -0.828 -6.510 1.00 0.00 C ATOM 0 HA THR A 4 3.243 -3.141 -8.827 1.00 0.00 H new ATOM 0 HB THR A 4 2.145 -1.065 -8.644 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.851 0.286 -8.567 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.032 0.239 -6.543 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.333 -1.384 -6.329 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.962 -1.027 -5.706 1.00 0.00 H new ATOM 75 N PRO A 5 5.481 -3.636 -7.692 1.00 0.00 N ATOM 76 CA PRO A 5 6.791 -3.891 -7.029 1.00 0.00 C ATOM 77 C PRO A 5 7.697 -2.662 -7.048 1.00 0.00 C ATOM 78 O PRO A 5 8.905 -2.767 -6.836 1.00 0.00 O ATOM 79 CB PRO A 5 7.396 -5.027 -7.850 1.00 0.00 C ATOM 80 CG PRO A 5 6.812 -4.885 -9.217 1.00 0.00 C ATOM 81 CD PRO A 5 5.453 -4.197 -9.058 1.00 0.00 C ATOM 0 HA PRO A 5 6.674 -4.137 -5.974 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.483 -4.955 -7.878 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.152 -5.997 -7.418 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.469 -4.296 -9.857 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.697 -5.860 -9.690 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.314 -3.416 -9.805 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.633 -4.905 -9.180 1.00 0.00 H new ATOM 89 N VAL A 6 7.105 -1.500 -7.303 1.00 0.00 N ATOM 90 CA VAL A 6 7.869 -0.258 -7.345 1.00 0.00 C ATOM 91 C VAL A 6 7.943 0.373 -5.958 1.00 0.00 C ATOM 92 O VAL A 6 8.877 1.115 -5.653 1.00 0.00 O ATOM 93 CB VAL A 6 7.219 0.722 -8.324 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.122 1.513 -7.609 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.280 1.689 -8.853 1.00 0.00 C ATOM 0 H VAL A 6 6.107 -1.392 -7.482 1.00 0.00 H new ATOM 0 HA VAL A 6 8.881 -0.486 -7.680 1.00 0.00 H new ATOM 0 HB VAL A 6 6.782 0.167 -9.154 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.661 2.210 -8.309 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.366 0.825 -7.230 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.557 2.068 -6.778 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.819 2.388 -9.551 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.716 2.241 -8.021 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.061 1.127 -9.365 1.00 0.00 H new