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= 0.0859 USER MOD ----------------------------------------------------------------- ATOM 39 N ASP A 4 1.763 -4.328 -0.717 1.00 0.00 N ATOM 40 CA ASP A 4 0.780 -3.216 -0.627 1.00 0.00 C ATOM 41 C ASP A 4 0.388 -2.955 0.863 1.00 0.00 C ATOM 42 O ASP A 4 1.058 -3.459 1.765 1.00 0.00 O ATOM 43 CB ASP A 4 -0.433 -3.536 -1.552 1.00 0.00 C ATOM 44 CG ASP A 4 -1.300 -2.349 -1.995 1.00 0.00 C ATOM 45 OD1 ASP A 4 -0.894 -1.188 -1.769 1.00 0.00 O ATOM 46 OD2 ASP A 4 -2.379 -2.571 -2.593 1.00 0.00 O ATOM 0 HA ASP A 4 1.217 -2.283 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.056 -4.033 -2.446 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.074 -4.251 -1.036 1.00 0.00 H new ATOM 51 N THR A 5 -0.599 -2.083 1.168 1.00 0.00 N ATOM 52 CA THR A 5 -0.697 -1.297 2.421 1.00 0.00 C ATOM 53 C THR A 5 0.655 -0.559 2.731 1.00 0.00 C ATOM 54 O THR A 5 1.079 -0.519 3.887 1.00 0.00 O ATOM 55 CB THR A 5 -2.070 -0.515 2.586 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.917 -0.701 1.417 1.00 0.00 O ATOM 57 CG2 THR A 5 -2.983 -0.944 3.771 1.00 0.00 C ATOM 0 H THR A 5 -1.374 -1.900 0.530 1.00 0.00 H new ATOM 0 HA THR A 5 -0.794 -1.972 3.271 1.00 0.00 H new ATOM 0 HB THR A 5 -1.723 0.505 2.752 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.757 -0.212 1.541 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.887 -0.335 3.773 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.253 -1.994 3.660 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.449 -0.804 4.711 1.00 0.00 H new ATOM 64 N GLY A 6 1.296 0.138 1.768 1.00 0.00 N ATOM 65 CA GLY A 6 2.764 0.355 1.710 1.00 0.00 C ATOM 66 C GLY A 6 3.132 1.823 1.350 1.00 0.00 C ATOM 67 O GLY A 6 2.950 2.705 2.194 1.00 0.00 O ATOM 0 H GLY A 6 0.800 0.576 0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.205 0.098 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.199 -0.318 0.971 1.00 0.00 H new ATOM 112 N ASP A 10 1.247 10.501 -0.082 1.00 0.00 N ATOM 113 CA ASP A 10 0.037 11.296 -0.425 1.00 0.00 C ATOM 114 C ASP A 10 -1.200 10.685 0.302 1.00 0.00 C ATOM 115 O ASP A 10 -1.909 11.413 1.000 1.00 0.00 O ATOM 116 CB ASP A 10 -0.084 11.374 -1.976 1.00 0.00 C ATOM 117 CG ASP A 10 -0.688 10.151 -2.680 1.00 0.00 C ATOM 118 OD1 ASP A 10 -1.927 10.082 -2.847 1.00 0.00 O ATOM 119 OD2 ASP A 10 0.084 9.250 -3.077 1.00 0.00 O ATOM 0 HA ASP A 10 0.105 12.326 -0.074 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.689 12.245 -2.227 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.910 11.547 -2.387 1.00 0.00 H new ATOM 124 N GLY A 11 -1.540 9.386 0.146 1.00 0.00 N ATOM 125 CA GLY A 11 -2.338 8.576 1.105 1.00 0.00 C ATOM 126 C GLY A 11 -3.854 8.865 0.878 1.00 0.00 C ATOM 127 O GLY A 11 -4.351 9.866 1.400 1.00 0.00 O ATOM 0 H GLY A 11 -1.259 8.852 -0.676 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.132 7.515 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.057 8.822 2.129 1.00 0.00 H new