USER MOD reduce.3.24.130724 H: found=0, std=0, add=16, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 17 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 3 ASN : amide:sc=-0.00476 X(o=-0.0048,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.249 41.822 5.419 1.00 0.00 N ATOM 38 CA ASN A 3 28.428 40.712 5.881 1.00 0.00 C ATOM 39 C ASN A 3 27.045 41.153 6.330 1.00 0.00 C ATOM 40 O ASN A 3 26.077 40.743 5.694 1.00 0.00 O ATOM 41 CB ASN A 3 29.041 39.822 6.957 1.00 0.00 C ATOM 42 CG ASN A 3 30.440 39.273 6.693 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.341 39.194 7.520 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.649 38.636 5.535 1.00 0.00 N ATOM 0 HA ASN A 3 28.355 40.097 4.984 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.070 40.388 7.888 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.371 38.977 7.119 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.519 38.125 5.384 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.939 38.662 4.803 1.00 0.00 H new ATOM 51 N ASP A 4 26.958 41.902 7.430 1.00 0.00 N ATOM 52 CA ASP A 4 25.687 42.289 8.018 1.00 0.00 C ATOM 53 C ASP A 4 24.864 43.169 7.094 1.00 0.00 C ATOM 54 O ASP A 4 25.220 44.276 6.688 1.00 0.00 O ATOM 55 CB ASP A 4 25.855 42.984 9.364 1.00 0.00 C ATOM 56 CG ASP A 4 24.482 43.189 10.001 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.739 42.172 9.996 1.00 0.00 O ATOM 58 OD2 ASP A 4 24.195 44.192 10.676 1.00 0.00 O ATOM 0 H ASP A 4 27.771 42.255 7.935 1.00 0.00 H new ATOM 0 HA ASP A 4 25.149 41.354 8.176 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.487 42.385 10.019 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.354 43.944 9.231 1.00 0.00 H new ATOM 63 N THR A 5 23.695 42.570 6.812 1.00 0.00 N ATOM 64 CA THR A 5 22.795 42.979 5.757 1.00 0.00 C ATOM 65 C THR A 5 23.558 43.514 4.568 1.00 0.00 C ATOM 66 O THR A 5 23.118 44.457 3.911 1.00 0.00 O ATOM 67 CB THR A 5 21.732 43.986 6.188 1.00 0.00 C ATOM 68 OG1 THR A 5 21.420 43.731 7.542 1.00 0.00 O ATOM 69 CG2 THR A 5 20.361 43.959 5.509 1.00 0.00 C ATOM 0 H THR A 5 23.353 41.765 7.337 1.00 0.00 H new ATOM 0 HA THR A 5 22.260 42.071 5.478 1.00 0.00 H new ATOM 0 HB THR A 5 22.198 44.937 5.930 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.739 44.367 7.846 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.729 44.739 5.934 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.481 44.132 4.440 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.895 42.987 5.669 1.00 0.00 H new