USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 31 hydrogens (6 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= 0.143 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 7.082 2.770 6.986 1.00 0.00 N HETATM 2 CA DCY A 1 6.880 3.496 5.700 1.00 0.00 C HETATM 3 C DCY A 1 5.815 4.571 5.887 1.00 0.00 C HETATM 4 O DCY A 1 4.698 4.438 5.390 1.00 0.00 O HETATM 5 CB DCY A 1 8.207 4.131 5.261 1.00 0.00 C HETATM 6 SG DCY A 1 7.923 5.833 4.686 1.00 0.00 S HETATM 0 HB3 DCY A 1 8.912 4.132 6.093 1.00 0.00 H new HETATM 0 HB2 DCY A 1 8.656 3.539 4.463 1.00 0.00 H new HETATM 0 HA DCY A 1 6.548 2.800 4.929 1.00 0.00 H new HETATM 0 H2 DCY A 1 7.763 2.013 7.043 1.00 0.00 H new HETATM 0 H DCY A 1 6.539 3.030 7.809 1.00 0.00 H new ATOM 13 N LEU A 2 6.176 5.644 6.584 1.00 0.00 N ATOM 14 CA LEU A 2 5.247 6.749 6.802 1.00 0.00 C ATOM 15 C LEU A 2 4.837 7.308 5.445 1.00 0.00 C ATOM 16 O LEU A 2 5.236 8.410 5.067 1.00 0.00 O ATOM 17 CB LEU A 2 5.919 7.846 7.632 1.00 0.00 C ATOM 18 CG LEU A 2 5.347 7.834 9.051 1.00 0.00 C ATOM 19 CD1 LEU A 2 3.851 8.147 8.999 1.00 0.00 C ATOM 20 CD2 LEU A 2 5.558 6.450 9.675 1.00 0.00 C ATOM 0 H LEU A 2 7.096 5.772 7.004 1.00 0.00 H new ATOM 0 HA LEU A 2 4.370 6.394 7.343 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.997 7.686 7.661 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.754 8.819 7.170 1.00 0.00 H new ATOM 0 HG LEU A 2 5.855 8.586 9.655 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.442 8.139 10.009 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.700 9.131 8.555 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.343 7.395 8.396 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.151 6.441 10.686 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.049 5.698 9.072 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.624 6.226 9.711 1.00 0.00 H new ATOM 32 N GLY A 3 4.083 6.512 4.694 1.00 0.00 N ATOM 33 CA GLY A 3 3.675 6.900 3.357 1.00 0.00 C ATOM 34 C GLY A 3 4.763 6.460 2.377 1.00 0.00 C ATOM 35 O GLY A 3 4.517 6.331 1.177 1.00 0.00 O ATOM 0 H GLY A 3 3.745 5.597 4.992 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.723 6.436 3.101 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.529 7.979 3.303 1.00 0.00 H new ATOM 39 N ALA A 4 5.977 6.221 2.907 1.00 0.00 N ATOM 40 CA ALA A 4 7.095 5.786 2.074 1.00 0.00 C ATOM 41 C ALA A 4 6.799 4.460 1.358 1.00 0.00 C ATOM 42 O ALA A 4 7.254 4.252 0.233 1.00 0.00 O ATOM 43 CB ALA A 4 8.360 5.651 2.929 1.00 0.00 C ATOM 0 H ALA A 4 6.200 6.322 3.897 1.00 0.00 H new ATOM 0 HA ALA A 4 7.249 6.544 1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.190 5.326 2.302 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.600 6.615 3.378 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.191 4.916 3.716 1.00 0.00 H new ATOM 48 N THR A 5 6.041 3.565 1.997 1.00 0.00 N ATOM 49 CA THR A 5 5.719 2.283 1.380 1.00 0.00 C ATOM 50 C THR A 5 4.933 2.494 0.089 1.00 0.00 C ATOM 51 O THR A 5 3.715 2.528 0.159 1.00 0.00 O ATOM 52 CB THR A 5 4.894 1.430 2.347 1.00 0.00 C ATOM 53 OG1 THR A 5 4.290 2.271 3.320 1.00 0.00 O ATOM 54 CG2 THR A 5 5.803 0.414 3.039 1.00 0.00 C ATOM 55 OXT THR A 5 5.560 2.617 -0.950 1.00 0.00 O ATOM 0 H THR A 5 5.646 3.704 2.927 1.00 0.00 H new ATOM 0 HA THR A 5 6.651 1.769 1.146 1.00 0.00 H new ATOM 0 HB THR A 5 4.119 0.900 1.794 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.760 1.727 3.939 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.214 -0.192 3.727 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.264 -0.231 2.291 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.580 0.940 3.593 1.00 0.00 H new TER 63 THR A 5