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=-0.28) USER MOD Single : A 5 THR OG1 : rot 5:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.336 42.063 5.586 1.00 0.00 N ATOM 38 CA ASN A 3 28.744 41.108 6.507 1.00 0.00 C ATOM 39 C ASN A 3 27.241 41.351 6.496 1.00 0.00 C ATOM 40 O ASN A 3 26.513 41.057 5.541 1.00 0.00 O ATOM 41 CB ASN A 3 29.429 41.236 7.868 1.00 0.00 C ATOM 42 CG ASN A 3 30.800 40.578 7.874 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.004 39.426 7.488 1.00 0.00 O ATOM 44 ND2 ASN A 3 31.795 41.272 8.430 1.00 0.00 N ATOM 0 HA ASN A 3 28.896 40.068 6.219 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.531 42.290 8.126 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.803 40.779 8.634 1.00 0.00 H new ATOM 0 HD21 ASN A 3 32.717 40.848 8.533 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.633 42.226 8.752 1.00 0.00 H new ATOM 51 N ASP A 4 26.679 41.826 7.606 1.00 0.00 N ATOM 52 CA ASP A 4 25.252 41.756 7.888 1.00 0.00 C ATOM 53 C ASP A 4 24.440 42.618 6.932 1.00 0.00 C ATOM 54 O ASP A 4 24.761 43.780 6.702 1.00 0.00 O ATOM 55 CB ASP A 4 25.011 42.058 9.362 1.00 0.00 C ATOM 56 CG ASP A 4 23.604 41.642 9.784 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.139 40.539 9.419 1.00 0.00 O ATOM 58 OD2 ASP A 4 22.987 42.407 10.556 1.00 0.00 O ATOM 0 H ASP A 4 27.215 42.278 8.346 1.00 0.00 H new ATOM 0 HA ASP A 4 24.893 40.743 7.707 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.747 41.532 9.970 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.149 43.123 9.546 1.00 0.00 H new ATOM 63 N THR A 5 23.336 42.086 6.421 1.00 0.00 N ATOM 64 CA THR A 5 22.477 42.746 5.448 1.00 0.00 C ATOM 65 C THR A 5 23.101 43.231 4.142 1.00 0.00 C ATOM 66 O THR A 5 22.280 43.446 3.243 1.00 0.00 O ATOM 67 CB THR A 5 21.625 43.842 6.068 1.00 0.00 C ATOM 68 OG1 THR A 5 22.407 44.915 6.551 1.00 0.00 O ATOM 69 CG2 THR A 5 20.805 43.362 7.261 1.00 0.00 C ATOM 0 H THR A 5 23.005 41.157 6.680 1.00 0.00 H new ATOM 0 HA THR A 5 21.851 41.911 5.133 1.00 0.00 H new ATOM 0 HB THR A 5 20.971 44.156 5.255 1.00 0.00 H new ATOM 0 HG1 THR A 5 23.347 44.765 6.319 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.219 44.192 7.657 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.134 42.563 6.944 1.00 0.00 H new ATOM 0 HG23 THR A 5 21.474 42.988 8.036 1.00 0.00 H new