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 -0.788 -2.004 -1.488 1.00 0.00 N ATOM 40 CA ASP A 4 -0.620 -0.733 -0.735 1.00 0.00 C ATOM 41 C ASP A 4 0.785 -0.713 -0.060 1.00 0.00 C ATOM 42 O ASP A 4 1.508 -1.708 -0.146 1.00 0.00 O ATOM 43 CB ASP A 4 -1.842 -0.518 0.214 1.00 0.00 C ATOM 44 CG ASP A 4 -1.720 0.386 1.454 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.919 1.616 1.347 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.406 -0.147 2.542 1.00 0.00 O ATOM 0 HA ASP A 4 -0.627 0.136 -1.394 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.655 -0.122 -0.394 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.155 -1.502 0.563 1.00 0.00 H new ATOM 51 N THR A 5 1.177 0.322 0.718 1.00 0.00 N ATOM 52 CA THR A 5 2.582 0.644 1.085 1.00 0.00 C ATOM 53 C THR A 5 2.935 2.143 0.831 1.00 0.00 C ATOM 54 O THR A 5 3.538 2.472 -0.195 1.00 0.00 O ATOM 55 CB THR A 5 3.052 0.010 2.445 1.00 0.00 C ATOM 56 OG1 THR A 5 2.123 0.413 3.496 1.00 0.00 O ATOM 57 CG2 THR A 5 3.065 -1.530 2.481 1.00 0.00 C ATOM 0 H THR A 5 0.508 0.977 1.121 1.00 0.00 H new ATOM 0 HA THR A 5 3.229 0.119 0.383 1.00 0.00 H new ATOM 0 HB THR A 5 4.074 0.363 2.579 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.405 0.022 4.349 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.403 -1.868 3.460 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.059 -1.907 2.295 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.741 -1.906 1.714 1.00 0.00 H new ATOM 64 N GLY A 6 2.484 3.118 1.652 1.00 0.00 N ATOM 65 CA GLY A 6 2.301 4.545 1.279 1.00 0.00 C ATOM 66 C GLY A 6 1.740 4.626 -0.171 1.00 0.00 C ATOM 67 O GLY A 6 1.101 3.669 -0.620 1.00 0.00 O ATOM 0 H GLY A 6 2.229 2.931 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.616 5.030 1.974 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.251 5.075 1.345 1.00 0.00 H new ATOM 112 N ASP A 10 -6.505 3.383 -1.633 1.00 0.00 N ATOM 113 CA ASP A 10 -7.802 4.029 -1.280 1.00 0.00 C ATOM 114 C ASP A 10 -7.683 4.717 0.117 1.00 0.00 C ATOM 115 O ASP A 10 -8.516 5.566 0.438 1.00 0.00 O ATOM 116 CB ASP A 10 -8.955 2.994 -1.432 1.00 0.00 C ATOM 117 CG ASP A 10 -10.058 3.334 -2.443 1.00 0.00 C ATOM 118 OD1 ASP A 10 -11.003 4.083 -2.103 1.00 0.00 O ATOM 119 OD2 ASP A 10 -9.990 2.835 -3.586 1.00 0.00 O ATOM 0 HA ASP A 10 -8.054 4.836 -1.968 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.518 2.037 -1.715 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.419 2.856 -0.456 1.00 0.00 H new ATOM 124 N GLY A 11 -6.623 4.490 0.922 1.00 0.00 N ATOM 125 CA GLY A 11 -6.559 4.797 2.377 1.00 0.00 C ATOM 126 C GLY A 11 -5.260 5.593 2.699 1.00 0.00 C ATOM 127 O GLY A 11 -5.356 6.781 3.017 1.00 0.00 O ATOM 0 H GLY A 11 -5.759 4.076 0.572 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.433 5.377 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.580 3.872 2.953 1.00 0.00 H new