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+ -159:sc= -0.0319 (180deg=-0.761) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.018) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 28.791 46.609 5.141 1.00 0.00 N ATOM 2 CA THR A 1 30.124 46.577 5.700 1.00 0.00 C ATOM 3 C THR A 1 30.852 45.258 5.475 1.00 0.00 C ATOM 4 O THR A 1 32.079 45.301 5.589 1.00 0.00 O ATOM 5 CB THR A 1 29.959 46.880 7.188 1.00 0.00 C ATOM 6 OG1 THR A 1 29.236 45.832 7.796 1.00 0.00 O ATOM 7 CG2 THR A 1 29.372 48.252 7.483 1.00 0.00 C ATOM 0 H3 THR A 1 28.494 47.597 5.008 1.00 0.00 H new ATOM 0 HA THR A 1 30.753 47.313 5.199 1.00 0.00 H new ATOM 0 HB THR A 1 30.955 46.929 7.628 1.00 0.00 H new ATOM 0 HG1 THR A 1 29.128 46.020 8.752 1.00 0.00 H new ATOM 0 HG21 THR A 1 29.288 48.388 8.561 1.00 0.00 H new ATOM 0 HG22 THR A 1 30.023 49.023 7.070 1.00 0.00 H new ATOM 0 HG23 THR A 1 28.384 48.330 7.029 1.00 0.00 H new HETATM 15 N DLY A 2 30.212 44.256 4.879 1.00 0.00 N HETATM 16 CA DLY A 2 30.802 43.104 4.231 1.00 0.00 C HETATM 17 C DLY A 2 29.968 41.840 4.393 1.00 0.00 C HETATM 18 O DLY A 2 30.235 40.906 3.634 1.00 0.00 O HETATM 19 CB DLY A 2 31.115 43.348 2.758 1.00 0.00 C HETATM 20 CG DLY A 2 32.090 44.482 2.478 1.00 0.00 C HETATM 21 CD DLY A 2 32.533 44.536 1.018 1.00 0.00 C HETATM 22 CE DLY A 2 33.670 45.504 0.711 1.00 0.00 C HETATM 23 NZ DLY A 2 34.038 45.465 -0.707 1.00 0.00 N HETATM 0 HZ2 DLY A 2 34.787 46.063 -1.056 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 33.545 44.840 -1.345 1.00 0.00 H new HETATM 0 HG3 DLY A 2 31.624 45.430 2.747 1.00 0.00 H new HETATM 0 HG2 DLY A 2 32.967 44.366 3.115 1.00 0.00 H new HETATM 0 HE3 DLY A 2 33.371 46.516 0.983 1.00 0.00 H new HETATM 0 HE2 DLY A 2 34.538 45.253 1.321 1.00 0.00 H new HETATM 0 HD3 DLY A 2 32.839 43.535 0.712 1.00 0.00 H new HETATM 0 HD2 DLY A 2 31.673 44.807 0.406 1.00 0.00 H new HETATM 0 HB3 DLY A 2 31.520 42.430 2.333 1.00 0.00 H new HETATM 0 HB2 DLY A 2 30.182 43.556 2.235 1.00 0.00 H new HETATM 0 HA DLY A 2 31.747 42.945 4.750 1.00 0.00 H new HETATM 0 H DLY A 2 29.327 44.163 5.377 1.00 0.00 H new ATOM 37 N ASN A 3 29.078 41.704 5.381 1.00 0.00 N ATOM 38 CA ASN A 3 28.212 40.572 5.677 1.00 0.00 C ATOM 39 C ASN A 3 26.894 40.998 6.303 1.00 0.00 C ATOM 40 O ASN A 3 25.831 40.604 5.814 1.00 0.00 O ATOM 41 CB ASN A 3 28.934 39.574 6.577 1.00 0.00 C ATOM 42 CG ASN A 3 30.273 38.996 6.154 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.281 39.134 6.845 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.381 38.387 4.965 1.00 0.00 N ATOM 0 H ASN A 3 28.937 42.458 6.053 1.00 0.00 H new ATOM 0 HA ASN A 3 27.973 40.092 4.728 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.081 40.057 7.543 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.257 38.736 6.739 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.288 38.047 4.647 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.556 38.264 4.378 1.00 0.00 H new ATOM 51 N ASP A 4 26.955 41.744 7.402 1.00 0.00 N ATOM 52 CA ASP A 4 25.891 42.340 8.175 1.00 0.00 C ATOM 53 C ASP A 4 24.890 43.137 7.338 1.00 0.00 C ATOM 54 O ASP A 4 24.986 44.351 7.217 1.00 0.00 O ATOM 55 CB ASP A 4 26.429 43.142 9.358 1.00 0.00 C ATOM 56 CG ASP A 4 25.441 43.929 10.205 1.00 0.00 C ATOM 57 OD1 ASP A 4 24.261 43.540 10.322 1.00 0.00 O ATOM 58 OD2 ASP A 4 25.877 44.906 10.843 1.00 0.00 O ATOM 0 H ASP A 4 27.862 41.966 7.813 1.00 0.00 H new ATOM 0 HA ASP A 4 25.319 41.506 8.581 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.955 42.451 10.017 1.00 0.00 H new ATOM 0 HB3 ASP A 4 27.170 43.843 8.975 1.00 0.00 H new ATOM 63 N THR A 5 23.873 42.493 6.767 1.00 0.00 N ATOM 64 CA THR A 5 22.966 43.003 5.755 1.00 0.00 C ATOM 65 C THR A 5 23.678 43.616 4.561 1.00 0.00 C ATOM 66 O THR A 5 23.325 44.628 3.952 1.00 0.00 O ATOM 67 CB THR A 5 21.892 43.972 6.228 1.00 0.00 C ATOM 68 OG1 THR A 5 21.623 43.728 7.588 1.00 0.00 O ATOM 69 CG2 THR A 5 20.509 43.777 5.605 1.00 0.00 C ATOM 0 H THR A 5 23.650 41.531 7.023 1.00 0.00 H new ATOM 0 HA THR A 5 22.451 42.089 5.460 1.00 0.00 H new ATOM 0 HB THR A 5 22.298 44.950 5.969 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.933 44.349 7.902 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.820 44.518 6.010 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.577 43.897 4.524 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.143 42.777 5.836 1.00 0.00 H new HETATM 77 N DSG A 6 24.777 42.964 4.190 1.00 0.00 N HETATM 78 CA DSG A 6 25.543 43.270 3.007 1.00 0.00 C HETATM 79 C DSG A 6 26.468 44.442 3.314 1.00 0.00 C HETATM 80 O DSG A 6 27.503 44.111 3.910 1.00 0.00 O HETATM 81 CB DSG A 6 26.197 41.982 2.515 1.00 0.00 C HETATM 82 CG DSG A 6 25.265 40.825 2.192 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.939 40.539 1.050 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.816 40.016 3.160 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.191 39.243 2.930 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.099 40.172 4.127 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.775 42.214 1.620 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.904 41.648 3.274 1.00 0.00 H new HETATM 0 HA DSG A 6 24.938 43.615 2.168 1.00 0.00 H new HETATM 91 N DPR A 7 26.343 45.711 2.947 1.00 0.00 N HETATM 92 CA DPR A 7 27.011 46.855 3.545 1.00 0.00 C HETATM 93 CB DPR A 7 26.562 48.090 2.764 1.00 0.00 C HETATM 94 CG DPR A 7 25.177 47.695 2.250 1.00 0.00 C HETATM 95 CD DPR A 7 25.387 46.212 1.974 1.00 0.00 C HETATM 96 C DPR A 7 28.497 46.745 3.848 1.00 0.00 C HETATM 97 O DPR A 7 29.345 46.641 2.956 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.396 47.871 2.990 1.00 0.00 H new HETATM 0 HG2 DPR A 7 24.896 48.247 1.353 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.758 46.061 0.960 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.444 45.671 2.052 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.518 48.974 3.400 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.245 48.319 1.946 1.00 0.00 H new HETATM 0 HA DPR A 7 26.689 46.929 4.584 1.00 0.00 H new TER 105 DPR A 7