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 3.485 -4.122 1.176 1.00 0.00 N ATOM 40 CA ASP A 4 3.158 -3.729 2.575 1.00 0.00 C ATOM 41 C ASP A 4 1.841 -2.896 2.579 1.00 0.00 C ATOM 42 O ASP A 4 1.032 -3.067 3.492 1.00 0.00 O ATOM 43 CB ASP A 4 4.388 -3.008 3.205 1.00 0.00 C ATOM 44 CG ASP A 4 4.866 -3.563 4.554 1.00 0.00 C ATOM 45 OD1 ASP A 4 4.567 -4.741 4.852 1.00 0.00 O ATOM 46 OD2 ASP A 4 5.525 -2.831 5.325 1.00 0.00 O ATOM 0 HA ASP A 4 2.964 -4.597 3.205 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.216 -3.058 2.498 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.142 -1.954 3.333 1.00 0.00 H new ATOM 51 N THR A 5 1.623 -1.913 1.682 1.00 0.00 N ATOM 52 CA THR A 5 0.401 -1.053 1.628 1.00 0.00 C ATOM 53 C THR A 5 0.639 0.321 2.322 1.00 0.00 C ATOM 54 O THR A 5 0.373 0.439 3.519 1.00 0.00 O ATOM 55 CB THR A 5 -0.352 -1.077 0.237 1.00 0.00 C ATOM 56 OG1 THR A 5 -1.798 -1.175 0.422 1.00 0.00 O ATOM 57 CG2 THR A 5 -0.143 0.178 -0.631 1.00 0.00 C ATOM 0 H THR A 5 2.300 -1.682 0.955 1.00 0.00 H new ATOM 0 HA THR A 5 -0.370 -1.509 2.249 1.00 0.00 H new ATOM 0 HB THR A 5 0.077 -1.944 -0.266 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.240 -1.186 -0.453 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.696 0.071 -1.564 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.503 1.056 -0.094 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.918 0.296 -0.850 1.00 0.00 H new ATOM 64 N GLY A 6 1.212 1.355 1.673 1.00 0.00 N ATOM 65 CA GLY A 6 0.993 2.795 1.974 1.00 0.00 C ATOM 66 C GLY A 6 2.369 3.471 2.260 1.00 0.00 C ATOM 67 O GLY A 6 2.672 3.728 3.427 1.00 0.00 O ATOM 0 H GLY A 6 1.861 1.212 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.501 3.284 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.334 2.903 2.836 1.00 0.00 H new ATOM 112 N ASP A 10 1.468 11.268 -0.997 1.00 0.00 N ATOM 113 CA ASP A 10 0.562 11.020 -2.150 1.00 0.00 C ATOM 114 C ASP A 10 -0.307 9.759 -1.858 1.00 0.00 C ATOM 115 O ASP A 10 -1.525 9.823 -2.041 1.00 0.00 O ATOM 116 CB ASP A 10 1.416 10.943 -3.451 1.00 0.00 C ATOM 117 CG ASP A 10 2.061 12.259 -3.908 1.00 0.00 C ATOM 118 OD1 ASP A 10 3.139 12.631 -3.391 1.00 0.00 O ATOM 119 OD2 ASP A 10 1.479 12.935 -4.786 1.00 0.00 O ATOM 0 HA ASP A 10 -0.145 11.835 -2.300 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.206 10.207 -3.301 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.783 10.572 -4.257 1.00 0.00 H new ATOM 124 N GLY A 11 0.237 8.581 -1.489 1.00 0.00 N ATOM 125 CA GLY A 11 -0.465 7.269 -1.502 1.00 0.00 C ATOM 126 C GLY A 11 -1.185 7.058 -0.135 1.00 0.00 C ATOM 127 O GLY A 11 -0.528 7.164 0.905 1.00 0.00 O ATOM 0 H GLY A 11 1.201 8.508 -1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.189 7.239 -2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.248 6.464 -1.679 1.00 0.00 H new