USER MOD reduce.3.24.130724 H: found=0, std=0, add=12, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 13 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 SER OG : rot 35:sc= 0.148 USER MOD Single : A 6 GLN : amide:sc= -0.309 X(o=-0.31,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 5 0.437 -3.294 -2.679 1.00 0.00 N ATOM 60 CA SER A 5 -0.436 -4.266 -2.065 1.00 0.00 C ATOM 61 C SER A 5 -0.212 -4.230 -0.583 1.00 0.00 C ATOM 62 O SER A 5 -0.734 -5.057 0.165 1.00 0.00 O ATOM 63 CB SER A 5 -0.115 -5.697 -2.545 1.00 0.00 C ATOM 64 OG SER A 5 -0.075 -5.742 -3.968 1.00 0.00 O ATOM 0 HA SER A 5 -1.463 -4.020 -2.334 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.843 -6.019 -2.137 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.869 -6.391 -2.173 1.00 0.00 H new ATOM 0 HG SER A 5 0.292 -4.901 -4.312 1.00 0.00 H new ATOM 70 N GLN A 6 0.596 -3.259 -0.126 1.00 0.00 N ATOM 71 CA GLN A 6 0.959 -3.074 1.239 1.00 0.00 C ATOM 72 C GLN A 6 0.884 -1.588 1.267 1.00 0.00 C ATOM 73 O GLN A 6 0.788 -0.974 0.203 1.00 0.00 O ATOM 74 CB GLN A 6 2.422 -3.458 1.590 1.00 0.00 C ATOM 75 CG GLN A 6 2.750 -4.966 1.526 1.00 0.00 C ATOM 76 CD GLN A 6 2.834 -5.538 0.103 1.00 0.00 C ATOM 77 OE1 GLN A 6 2.283 -6.611 -0.162 1.00 0.00 O ATOM 78 NE2 GLN A 6 3.552 -4.840 -0.821 1.00 0.00 N ATOM 0 H GLN A 6 1.018 -2.566 -0.745 1.00 0.00 H new ATOM 0 HA GLN A 6 0.350 -3.668 1.921 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.090 -2.930 0.910 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.642 -3.099 2.595 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.700 -5.140 2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.989 -5.515 2.081 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.993 -3.957 -0.564 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.649 -5.201 -1.770 1.00 0.00 H new