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 2.635 -2.466 1.506 1.00 0.00 N ATOM 40 CA ASP A 4 1.818 -1.390 2.132 1.00 0.00 C ATOM 41 C ASP A 4 0.575 -1.099 1.240 1.00 0.00 C ATOM 42 O ASP A 4 -0.541 -1.062 1.765 1.00 0.00 O ATOM 43 CB ASP A 4 2.728 -0.154 2.404 1.00 0.00 C ATOM 44 CG ASP A 4 2.650 0.434 3.819 1.00 0.00 C ATOM 45 OD1 ASP A 4 2.243 -0.278 4.763 1.00 0.00 O ATOM 46 OD2 ASP A 4 2.992 1.624 3.989 1.00 0.00 O ATOM 0 HA ASP A 4 1.422 -1.694 3.101 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.762 -0.437 2.205 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.469 0.628 1.691 1.00 0.00 H new ATOM 51 N THR A 5 0.687 -0.833 -0.078 1.00 0.00 N ATOM 52 CA THR A 5 -0.274 -0.035 -0.891 1.00 0.00 C ATOM 53 C THR A 5 0.208 1.428 -1.116 1.00 0.00 C ATOM 54 O THR A 5 -0.553 2.366 -0.866 1.00 0.00 O ATOM 55 CB THR A 5 -0.855 -0.807 -2.133 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.195 -0.296 -2.413 1.00 0.00 O ATOM 57 CG2 THR A 5 -0.071 -0.636 -3.448 1.00 0.00 C ATOM 0 H THR A 5 1.473 -1.176 -0.631 1.00 0.00 H new ATOM 0 HA THR A 5 -1.175 0.098 -0.293 1.00 0.00 H new ATOM 0 HB THR A 5 -0.812 -1.859 -1.850 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.570 -0.767 -3.186 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.556 -1.209 -4.238 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.050 0.418 -3.725 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.949 -0.996 -3.313 1.00 0.00 H new ATOM 64 N GLY A 6 1.400 1.690 -1.696 1.00 0.00 N ATOM 65 CA GLY A 6 2.074 3.015 -1.734 1.00 0.00 C ATOM 66 C GLY A 6 3.000 3.156 -0.489 1.00 0.00 C ATOM 67 O GLY A 6 2.511 3.019 0.635 1.00 0.00 O ATOM 0 H GLY A 6 1.940 0.964 -2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.658 3.113 -2.649 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.332 3.813 -1.742 1.00 0.00 H new ATOM 112 N ASP A 10 1.067 10.998 0.372 1.00 0.00 N ATOM 113 CA ASP A 10 -0.410 11.173 0.307 1.00 0.00 C ATOM 114 C ASP A 10 -1.098 9.780 0.453 1.00 0.00 C ATOM 115 O ASP A 10 -1.739 9.550 1.490 1.00 0.00 O ATOM 116 CB ASP A 10 -0.783 11.962 -0.985 1.00 0.00 C ATOM 117 CG ASP A 10 -0.968 13.478 -0.801 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.335 14.046 0.115 1.00 0.00 O ATOM 119 OD2 ASP A 10 -1.731 14.104 -1.570 1.00 0.00 O ATOM 0 HA ASP A 10 -0.783 11.776 1.134 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.005 11.796 -1.730 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.706 11.547 -1.390 1.00 0.00 H new ATOM 124 N GLY A 11 -1.012 8.809 -0.478 1.00 0.00 N ATOM 125 CA GLY A 11 -1.711 7.491 -0.423 1.00 0.00 C ATOM 126 C GLY A 11 -0.980 6.573 0.604 1.00 0.00 C ATOM 127 O GLY A 11 0.166 6.868 0.951 1.00 0.00 O ATOM 0 H GLY A 11 -0.440 8.914 -1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.752 7.629 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.715 7.025 -1.408 1.00 0.00 H new