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 X(o=0,f=-0.068) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.230 41.382 5.645 1.00 0.00 N ATOM 38 CA ASN A 3 28.215 40.370 5.399 1.00 0.00 C ATOM 39 C ASN A 3 26.909 40.687 6.118 1.00 0.00 C ATOM 40 O ASN A 3 25.855 40.423 5.532 1.00 0.00 O ATOM 41 CB ASN A 3 28.713 38.971 5.750 1.00 0.00 C ATOM 42 CG ASN A 3 29.874 38.609 4.831 1.00 0.00 C ATOM 43 OD1 ASN A 3 29.661 38.567 3.631 1.00 0.00 O ATOM 44 ND2 ASN A 3 31.129 38.650 5.298 1.00 0.00 N ATOM 0 HA ASN A 3 28.009 40.386 4.329 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.033 38.936 6.791 1.00 0.00 H new ATOM 0 HB3 ASN A 3 27.906 38.246 5.640 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.915 38.646 4.648 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.298 38.685 6.303 1.00 0.00 H new ATOM 51 N ASP A 4 26.868 41.199 7.353 1.00 0.00 N ATOM 52 CA ASP A 4 25.731 41.561 8.173 1.00 0.00 C ATOM 53 C ASP A 4 24.931 42.601 7.403 1.00 0.00 C ATOM 54 O ASP A 4 25.330 43.749 7.285 1.00 0.00 O ATOM 55 CB ASP A 4 26.147 41.993 9.573 1.00 0.00 C ATOM 56 CG ASP A 4 24.992 42.464 10.429 1.00 0.00 C ATOM 57 OD1 ASP A 4 25.262 43.297 11.322 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.834 42.024 10.250 1.00 0.00 O ATOM 0 H ASP A 4 27.739 41.387 7.850 1.00 0.00 H new ATOM 0 HA ASP A 4 25.091 40.699 8.357 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.640 41.158 10.070 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.881 42.795 9.494 1.00 0.00 H new ATOM 63 N THR A 5 23.823 42.180 6.778 1.00 0.00 N ATOM 64 CA THR A 5 22.831 42.917 6.016 1.00 0.00 C ATOM 65 C THR A 5 23.488 43.610 4.829 1.00 0.00 C ATOM 66 O THR A 5 22.950 44.611 4.375 1.00 0.00 O ATOM 67 CB THR A 5 21.818 43.707 6.844 1.00 0.00 C ATOM 68 OG1 THR A 5 21.400 42.837 7.874 1.00 0.00 O ATOM 69 CG2 THR A 5 20.532 44.145 6.151 1.00 0.00 C ATOM 0 H THR A 5 23.581 41.190 6.804 1.00 0.00 H new ATOM 0 HA THR A 5 22.136 42.203 5.574 1.00 0.00 H new ATOM 0 HB THR A 5 22.334 44.623 7.132 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.746 43.294 8.443 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.908 44.695 6.856 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.775 44.787 5.304 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.992 43.267 5.797 1.00 0.00 H new