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 -0.621 -0.686 -0.345 1.00 0.00 N ATOM 40 CA ASP A 4 -0.046 -0.327 -1.670 1.00 0.00 C ATOM 41 C ASP A 4 1.468 0.012 -1.499 1.00 0.00 C ATOM 42 O ASP A 4 2.287 -0.530 -2.243 1.00 0.00 O ATOM 43 CB ASP A 4 -0.919 0.770 -2.346 1.00 0.00 C ATOM 44 CG ASP A 4 -1.216 0.574 -3.839 1.00 0.00 C ATOM 45 OD1 ASP A 4 -0.379 0.941 -4.693 1.00 0.00 O ATOM 46 OD2 ASP A 4 -2.295 0.029 -4.163 1.00 0.00 O ATOM 0 HA ASP A 4 -0.074 -1.165 -2.366 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.868 0.830 -1.813 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.421 1.731 -2.219 1.00 0.00 H new ATOM 51 N THR A 5 1.896 0.918 -0.595 1.00 0.00 N ATOM 52 CA THR A 5 3.303 1.375 -0.434 1.00 0.00 C ATOM 53 C THR A 5 3.446 2.922 -0.558 1.00 0.00 C ATOM 54 O THR A 5 3.509 3.424 -1.681 1.00 0.00 O ATOM 55 CB THR A 5 4.078 0.666 0.736 1.00 0.00 C ATOM 56 OG1 THR A 5 3.312 0.832 1.968 1.00 0.00 O ATOM 57 CG2 THR A 5 4.264 -0.856 0.573 1.00 0.00 C ATOM 0 H THR A 5 1.260 1.367 0.063 1.00 0.00 H new ATOM 0 HA THR A 5 3.862 1.012 -1.296 1.00 0.00 H new ATOM 0 HB THR A 5 5.064 1.130 0.743 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.782 0.393 2.707 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.809 -1.250 1.431 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.288 -1.337 0.511 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.826 -1.058 -0.339 1.00 0.00 H new ATOM 64 N GLY A 6 3.497 3.728 0.524 1.00 0.00 N ATOM 65 CA GLY A 6 3.930 5.149 0.519 1.00 0.00 C ATOM 66 C GLY A 6 2.765 6.030 -0.020 1.00 0.00 C ATOM 67 O GLY A 6 1.607 5.622 0.100 1.00 0.00 O ATOM 0 H GLY A 6 3.231 3.402 1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.205 5.463 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.815 5.271 -0.106 1.00 0.00 H new ATOM 112 N ASP A 10 -5.327 2.158 -3.042 1.00 0.00 N ATOM 113 CA ASP A 10 -6.721 1.830 -2.628 1.00 0.00 C ATOM 114 C ASP A 10 -6.779 1.648 -1.077 1.00 0.00 C ATOM 115 O ASP A 10 -7.880 1.624 -0.522 1.00 0.00 O ATOM 116 CB ASP A 10 -7.245 0.632 -3.473 1.00 0.00 C ATOM 117 CG ASP A 10 -8.434 0.917 -4.402 1.00 0.00 C ATOM 118 OD1 ASP A 10 -8.612 2.072 -4.849 1.00 0.00 O ATOM 119 OD2 ASP A 10 -9.199 -0.030 -4.691 1.00 0.00 O ATOM 0 HA ASP A 10 -7.410 2.648 -2.839 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.421 0.256 -4.079 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.530 -0.168 -2.790 1.00 0.00 H new ATOM 124 N GLY A 11 -5.659 1.640 -0.324 1.00 0.00 N ATOM 125 CA GLY A 11 -5.597 1.365 1.136 1.00 0.00 C ATOM 126 C GLY A 11 -5.008 2.601 1.886 1.00 0.00 C ATOM 127 O GLY A 11 -5.686 3.631 1.946 1.00 0.00 O ATOM 0 H GLY A 11 -4.740 1.830 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.594 1.140 1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.979 0.487 1.323 1.00 0.00 H new