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=-0.0033) USER MOD Single : A 5 THR OG1 : rot 83:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 29.170 41.420 5.730 1.00 0.00 N ATOM 38 CA ASN A 3 28.290 40.300 5.450 1.00 0.00 C ATOM 39 C ASN A 3 26.960 40.540 6.150 1.00 0.00 C ATOM 40 O ASN A 3 26.030 40.520 5.350 1.00 0.00 O ATOM 41 CB ASN A 3 29.000 39.030 5.930 1.00 0.00 C ATOM 42 CG ASN A 3 30.230 38.770 5.080 1.00 0.00 C ATOM 43 OD1 ASN A 3 30.110 38.500 3.890 1.00 0.00 O ATOM 44 ND2 ASN A 3 31.480 38.940 5.530 1.00 0.00 N ATOM 0 HA ASN A 3 28.075 40.190 4.387 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.287 39.137 6.976 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.321 38.179 5.871 1.00 0.00 H new ATOM 0 HD21 ASN A 3 32.269 38.843 4.891 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.642 39.166 6.511 1.00 0.00 H new ATOM 51 N ASP A 4 26.830 40.800 7.450 1.00 0.00 N ATOM 52 CA ASP A 4 25.620 41.280 8.080 1.00 0.00 C ATOM 53 C ASP A 4 24.940 42.460 7.390 1.00 0.00 C ATOM 54 O ASP A 4 25.460 43.570 7.360 1.00 0.00 O ATOM 55 CB ASP A 4 25.860 41.640 9.550 1.00 0.00 C ATOM 56 CG ASP A 4 24.600 41.950 10.340 1.00 0.00 C ATOM 57 OD1 ASP A 4 24.710 42.490 11.460 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.470 41.730 9.850 1.00 0.00 O ATOM 0 H ASP A 4 27.598 40.675 8.110 1.00 0.00 H new ATOM 0 HA ASP A 4 24.936 40.436 7.990 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.381 40.813 10.032 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.523 42.504 9.595 1.00 0.00 H new ATOM 63 N THR A 5 23.780 42.190 6.790 1.00 0.00 N ATOM 64 CA THR A 5 22.990 43.180 6.090 1.00 0.00 C ATOM 65 C THR A 5 23.790 43.900 5.010 1.00 0.00 C ATOM 66 O THR A 5 23.720 45.130 4.890 1.00 0.00 O ATOM 67 CB THR A 5 22.230 44.050 7.080 1.00 0.00 C ATOM 68 OG1 THR A 5 21.590 43.110 7.910 1.00 0.00 O ATOM 69 CG2 THR A 5 21.080 44.840 6.450 1.00 0.00 C ATOM 0 H THR A 5 23.364 41.259 6.782 1.00 0.00 H new ATOM 0 HA THR A 5 22.210 42.688 5.508 1.00 0.00 H new ATOM 0 HB THR A 5 22.920 44.757 7.542 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.214 42.806 8.602 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.585 45.436 7.217 1.00 0.00 H new ATOM 0 HG22 THR A 5 21.472 45.498 5.675 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.362 44.148 6.009 1.00 0.00 H new