USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 50 hydrogens (26 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 NoAdj-H: A 1 THR H1 : A 1 THR N : A 7 DPR C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 7 DPR C :(NH2R) USER MOD NoAdj-H: A 2 DLY H2 : A 2 DLY N : A 1 THR C :(H bumps) USER MOD NoAdj-H: A 6 DSG H2 : A 6 DSG N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 6 DSG H : A 6 DSG N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DSG C :(H bumps) USER MOD Single : A 1 THR N :NH3+ -147:sc= -0.133 (180deg=-1.11) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 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 1 N THR A 1 29.150 47.100 4.420 1.00 0.00 N ATOM 2 CA THR A 1 30.570 47.040 4.700 1.00 0.00 C ATOM 3 C THR A 1 30.930 45.710 5.350 1.00 0.00 C ATOM 4 O THR A 1 31.730 45.750 6.280 1.00 0.00 O ATOM 5 CB THR A 1 31.070 48.220 5.540 1.00 0.00 C ATOM 6 OG1 THR A 1 30.260 48.600 6.630 1.00 0.00 O ATOM 7 CG2 THR A 1 30.920 49.380 4.570 1.00 0.00 C ATOM 0 H3 THR A 1 28.990 47.656 3.556 1.00 0.00 H new ATOM 0 HA THR A 1 31.083 47.115 3.741 1.00 0.00 H new ATOM 0 HB THR A 1 32.049 47.963 5.945 1.00 0.00 H new ATOM 0 HG1 THR A 1 30.672 49.358 7.095 1.00 0.00 H new ATOM 0 HG21 THR A 1 31.248 50.301 5.051 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.530 49.196 3.685 1.00 0.00 H new ATOM 0 HG23 THR A 1 29.875 49.476 4.277 1.00 0.00 H new HETATM 15 N DLY A 2 30.400 44.570 4.920 1.00 0.00 N HETATM 16 CA DLY A 2 30.690 43.270 5.480 1.00 0.00 C HETATM 17 C DLY A 2 29.670 42.310 4.870 1.00 0.00 C HETATM 18 O DLY A 2 29.450 42.230 3.670 1.00 0.00 O HETATM 19 CB DLY A 2 32.050 42.800 4.980 1.00 0.00 C HETATM 20 CG DLY A 2 33.120 42.820 6.070 1.00 0.00 C HETATM 21 CD DLY A 2 34.420 42.190 5.600 1.00 0.00 C HETATM 22 CE DLY A 2 35.590 42.550 6.510 1.00 0.00 C HETATM 23 NZ DLY A 2 36.830 41.860 6.130 1.00 0.00 N HETATM 0 HZ2 DLY A 2 37.685 42.018 6.663 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 36.836 41.223 5.333 1.00 0.00 H new HETATM 0 HG3 DLY A 2 33.306 43.849 6.377 1.00 0.00 H new HETATM 0 HG2 DLY A 2 32.754 42.286 6.947 1.00 0.00 H new HETATM 0 HE3 DLY A 2 35.753 43.627 6.478 1.00 0.00 H new HETATM 0 HE2 DLY A 2 35.337 42.296 7.539 1.00 0.00 H new HETATM 0 HD3 DLY A 2 34.307 41.106 5.566 1.00 0.00 H new HETATM 0 HD2 DLY A 2 34.636 42.519 4.584 1.00 0.00 H new HETATM 0 HB3 DLY A 2 31.957 41.788 4.586 1.00 0.00 H new HETATM 0 HB2 DLY A 2 32.368 43.436 4.153 1.00 0.00 H new HETATM 0 HA DLY A 2 30.666 43.306 6.569 1.00 0.00 H new HETATM 0 H DLY A 2 29.633 44.680 4.257 1.00 0.00 H new 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 H ASN A 3 29.394 41.476 6.723 1.00 0.00 H new 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 HETATM 77 N DSG A 6 24.520 43.140 4.200 1.00 0.00 N HETATM 78 CA DSG A 6 25.330 43.620 3.100 1.00 0.00 C HETATM 79 C DSG A 6 26.330 44.700 3.470 1.00 0.00 C HETATM 80 O DSG A 6 27.150 44.550 4.380 1.00 0.00 O HETATM 81 CB DSG A 6 26.130 42.430 2.580 1.00 0.00 C HETATM 82 CG DSG A 6 25.340 41.250 2.030 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.120 41.150 1.950 1.00 0.00 O HETATM 84 ND2 DSG A 6 26.010 40.110 1.840 1.00 0.00 N HETATM 0 HD22 DSG A 6 25.527 39.290 1.473 1.00 0.00 H new HETATM 0 HD21 DSG A 6 27.004 40.060 2.061 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.796 42.787 1.794 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.761 42.066 3.391 1.00 0.00 H new HETATM 0 HA DSG A 6 24.646 44.059 2.374 1.00 0.00 H new HETATM 91 N DPR A 7 26.420 45.810 2.740 1.00 0.00 N HETATM 92 CA DPR A 7 27.060 47.030 3.190 1.00 0.00 C HETATM 93 CB DPR A 7 26.600 48.150 2.260 1.00 0.00 C HETATM 94 CG DPR A 7 26.240 47.390 0.980 1.00 0.00 C HETATM 95 CD DPR A 7 25.760 46.030 1.460 1.00 0.00 C HETATM 96 C DPR A 7 28.570 46.840 3.250 1.00 0.00 C HETATM 97 O DPR A 7 29.240 46.430 2.310 1.00 0.00 O HETATM 0 HG3 DPR A 7 25.463 47.908 0.417 1.00 0.00 H new HETATM 0 HG2 DPR A 7 27.102 47.295 0.320 1.00 0.00 H new HETATM 0 HD3 DPR A 7 26.020 45.248 0.746 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.676 46.014 1.570 1.00 0.00 H new HETATM 0 HB3 DPR A 7 25.744 48.689 2.666 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.387 48.884 2.088 1.00 0.00 H new HETATM 0 HA DPR A 7 26.773 47.299 4.207 1.00 0.00 H new TER 105 DPR A 7