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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.279 41.404 5.773 1.00 0.00 N ATOM 38 CA ASN A 3 28.235 40.463 5.446 1.00 0.00 C ATOM 39 C ASN A 3 26.880 40.754 6.089 1.00 0.00 C ATOM 40 O ASN A 3 25.853 40.669 5.417 1.00 0.00 O ATOM 41 CB ASN A 3 28.676 39.030 5.710 1.00 0.00 C ATOM 42 CG ASN A 3 30.041 38.786 5.092 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.040 38.613 5.782 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.007 38.568 3.778 1.00 0.00 N ATOM 0 HA ASN A 3 28.070 40.592 4.376 1.00 0.00 H new ATOM 0 HB2 ASN A 3 28.715 38.844 6.783 1.00 0.00 H new ATOM 0 HB3 ASN A 3 27.949 38.334 5.292 1.00 0.00 H new ATOM 0 HD21 ASN A 3 30.842 38.239 3.294 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.146 38.730 3.256 1.00 0.00 H new ATOM 51 N ASP A 4 26.832 41.086 7.384 1.00 0.00 N ATOM 52 CA ASP A 4 25.605 41.453 8.072 1.00 0.00 C ATOM 53 C ASP A 4 24.857 42.532 7.301 1.00 0.00 C ATOM 54 O ASP A 4 25.288 43.663 7.117 1.00 0.00 O ATOM 55 CB ASP A 4 25.923 41.973 9.469 1.00 0.00 C ATOM 56 CG ASP A 4 24.760 41.657 10.400 1.00 0.00 C ATOM 57 OD1 ASP A 4 25.047 41.058 11.449 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.595 41.831 9.977 1.00 0.00 O ATOM 0 H ASP A 4 27.657 41.105 7.984 1.00 0.00 H new ATOM 0 HA ASP A 4 24.979 40.564 8.142 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.838 41.512 9.842 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.098 43.049 9.438 1.00 0.00 H new ATOM 63 N THR A 5 23.701 42.102 6.807 1.00 0.00 N ATOM 64 CA THR A 5 22.825 42.971 6.050 1.00 0.00 C ATOM 65 C THR A 5 23.449 43.674 4.863 1.00 0.00 C ATOM 66 O THR A 5 22.947 44.673 4.359 1.00 0.00 O ATOM 67 CB THR A 5 21.988 43.925 6.900 1.00 0.00 C ATOM 68 OG1 THR A 5 21.722 43.329 8.139 1.00 0.00 O ATOM 69 CG2 THR A 5 20.633 44.365 6.342 1.00 0.00 C ATOM 0 H THR A 5 23.353 41.150 6.921 1.00 0.00 H new ATOM 0 HA THR A 5 22.133 42.250 5.614 1.00 0.00 H new ATOM 0 HB THR A 5 22.608 44.821 6.943 1.00 0.00 H new ATOM 0 HG1 THR A 5 21.186 43.940 8.687 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.150 45.039 7.049 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.780 44.880 5.393 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.002 43.490 6.186 1.00 0.00 H new