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) USER MOD Single : A 5 THR OG1 : rot 49:sc= 0.274 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.343 41.378 5.782 1.00 0.00 N ATOM 38 CA ASN A 3 28.367 40.352 5.467 1.00 0.00 C ATOM 39 C ASN A 3 26.931 40.572 5.901 1.00 0.00 C ATOM 40 O ASN A 3 25.970 40.105 5.288 1.00 0.00 O ATOM 41 CB ASN A 3 28.821 39.006 6.028 1.00 0.00 C ATOM 42 CG ASN A 3 30.334 38.791 5.952 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.039 38.902 6.953 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.904 38.442 4.803 1.00 0.00 N ATOM 0 HA ASN A 3 28.338 40.388 4.378 1.00 0.00 H new ATOM 0 HB2 ASN A 3 28.503 38.929 7.068 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.321 38.206 5.482 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.909 38.272 4.763 1.00 0.00 H new ATOM 0 HD22 ASN A 3 30.336 38.345 3.961 1.00 0.00 H new ATOM 51 N ASP A 4 26.758 41.249 7.048 1.00 0.00 N ATOM 52 CA ASP A 4 25.627 41.522 7.906 1.00 0.00 C ATOM 53 C ASP A 4 24.775 42.668 7.367 1.00 0.00 C ATOM 54 O ASP A 4 25.085 43.861 7.419 1.00 0.00 O ATOM 55 CB ASP A 4 26.014 41.813 9.351 1.00 0.00 C ATOM 56 CG ASP A 4 24.799 42.131 10.218 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.637 41.903 9.816 1.00 0.00 O ATOM 58 OD2 ASP A 4 25.044 42.818 11.227 1.00 0.00 O ATOM 0 H ASP A 4 27.580 41.695 7.454 1.00 0.00 H new ATOM 0 HA ASP A 4 25.043 40.602 7.904 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.539 40.953 9.765 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.708 42.653 9.378 1.00 0.00 H new ATOM 63 N THR A 5 23.651 42.253 6.780 1.00 0.00 N ATOM 64 CA THR A 5 22.726 43.092 6.059 1.00 0.00 C ATOM 65 C THR A 5 23.348 43.616 4.778 1.00 0.00 C ATOM 66 O THR A 5 22.980 44.637 4.201 1.00 0.00 O ATOM 67 CB THR A 5 22.027 44.077 6.996 1.00 0.00 C ATOM 68 OG1 THR A 5 21.743 43.612 8.299 1.00 0.00 O ATOM 69 CG2 THR A 5 20.786 44.799 6.467 1.00 0.00 C ATOM 0 H THR A 5 23.359 41.276 6.802 1.00 0.00 H new ATOM 0 HA THR A 5 21.884 42.514 5.678 1.00 0.00 H new ATOM 0 HB THR A 5 22.835 44.807 7.049 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.547 43.203 8.683 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.396 45.464 7.237 1.00 0.00 H new ATOM 0 HG22 THR A 5 21.052 45.382 5.585 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.024 44.066 6.201 1.00 0.00 H new