USER MOD reduce.3.24.130724 H: found=0, std=0, add=19, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 20 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 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ASP A 4 -0.566 -3.135 -0.420 1.00 0.00 N ATOM 40 CA ASP A 4 -0.275 -1.684 -0.523 1.00 0.00 C ATOM 41 C ASP A 4 1.120 -1.308 0.057 1.00 0.00 C ATOM 42 O ASP A 4 1.983 -2.194 0.153 1.00 0.00 O ATOM 43 CB ASP A 4 -1.573 -0.975 0.062 1.00 0.00 C ATOM 44 CG ASP A 4 -2.901 -1.823 0.063 1.00 0.00 C ATOM 45 OD1 ASP A 4 -3.114 -2.591 1.022 1.00 0.00 O ATOM 46 OD2 ASP A 4 -3.661 -1.688 -0.918 1.00 0.00 O ATOM 0 HA ASP A 4 -0.129 -1.319 -1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.362 -0.671 1.087 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.751 -0.064 -0.510 1.00 0.00 H new ATOM 51 N THR A 5 1.493 -0.036 0.315 1.00 0.00 N ATOM 52 CA THR A 5 2.903 0.447 0.452 1.00 0.00 C ATOM 53 C THR A 5 3.119 1.822 -0.250 1.00 0.00 C ATOM 54 O THR A 5 3.148 1.857 -1.484 1.00 0.00 O ATOM 55 CB THR A 5 3.538 0.262 1.880 1.00 0.00 C ATOM 56 OG1 THR A 5 2.576 0.681 2.892 1.00 0.00 O ATOM 57 CG2 THR A 5 3.924 -1.188 2.243 1.00 0.00 C ATOM 0 H THR A 5 0.810 0.711 0.439 1.00 0.00 H new ATOM 0 HA THR A 5 3.527 -0.242 -0.118 1.00 0.00 H new ATOM 0 HB THR A 5 4.449 0.860 1.855 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.967 0.566 3.783 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.352 -1.210 3.245 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.036 -1.819 2.214 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.657 -1.560 1.527 1.00 0.00 H new ATOM 64 N GLY A 6 3.155 2.986 0.433 1.00 0.00 N ATOM 65 CA GLY A 6 3.813 4.236 -0.027 1.00 0.00 C ATOM 66 C GLY A 6 2.723 5.316 -0.291 1.00 0.00 C ATOM 67 O GLY A 6 1.607 5.171 0.218 1.00 0.00 O ATOM 0 H GLY A 6 2.715 3.089 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.518 4.589 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.384 4.048 -0.936 1.00 0.00 H new ATOM 112 N ASP A 10 -6.622 3.883 -1.490 1.00 0.00 N ATOM 113 CA ASP A 10 -7.938 4.570 -1.344 1.00 0.00 C ATOM 114 C ASP A 10 -8.055 5.184 0.088 1.00 0.00 C ATOM 115 O ASP A 10 -8.899 6.056 0.299 1.00 0.00 O ATOM 116 CB ASP A 10 -9.078 3.596 -1.762 1.00 0.00 C ATOM 117 CG ASP A 10 -9.990 4.052 -2.907 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.528 4.052 -4.069 1.00 0.00 O ATOM 119 OD2 ASP A 10 -11.160 4.424 -2.661 1.00 0.00 O ATOM 0 HA ASP A 10 -8.030 5.421 -2.019 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.626 2.645 -2.045 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.700 3.405 -0.887 1.00 0.00 H new ATOM 124 N GLY A 11 -7.187 4.849 1.065 1.00 0.00 N ATOM 125 CA GLY A 11 -7.409 5.048 2.522 1.00 0.00 C ATOM 126 C GLY A 11 -6.095 5.524 3.211 1.00 0.00 C ATOM 127 O GLY A 11 -6.174 6.202 4.237 1.00 0.00 O ATOM 0 H GLY A 11 -6.284 4.420 0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.197 5.784 2.679 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.748 4.117 2.975 1.00 0.00 H new