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+ 121:sc= 0.133 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.085 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 5 THR OG1 : rot -46:sc= 0.458 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.356 46.825 5.112 1.00 0.00 N ATOM 2 CA THR A 1 30.767 46.529 5.027 1.00 0.00 C ATOM 3 C THR A 1 31.121 45.106 4.628 1.00 0.00 C ATOM 4 O THR A 1 32.277 44.710 4.444 1.00 0.00 O ATOM 5 CB THR A 1 31.569 46.850 6.277 1.00 0.00 C ATOM 6 OG1 THR A 1 30.714 46.625 7.379 1.00 0.00 O ATOM 7 CG2 THR A 1 31.991 48.319 6.367 1.00 0.00 C ATOM 0 H3 THR A 1 29.126 47.145 6.075 1.00 0.00 H new ATOM 0 HA THR A 1 31.049 47.206 4.221 1.00 0.00 H new ATOM 0 HB THR A 1 32.467 46.233 6.260 1.00 0.00 H new ATOM 0 HG1 THR A 1 31.194 46.819 8.211 1.00 0.00 H new ATOM 0 HG21 THR A 1 32.560 48.479 7.283 1.00 0.00 H new ATOM 0 HG22 THR A 1 32.610 48.573 5.507 1.00 0.00 H new ATOM 0 HG23 THR A 1 31.104 48.952 6.375 1.00 0.00 H new HETATM 15 N DLY A 2 30.157 44.202 4.444 1.00 0.00 N HETATM 16 CA DLY A 2 30.292 42.915 3.776 1.00 0.00 C HETATM 17 C DLY A 2 29.636 41.756 4.519 1.00 0.00 C HETATM 18 O DLY A 2 29.271 40.716 3.972 1.00 0.00 O HETATM 19 CB DLY A 2 29.820 42.977 2.325 1.00 0.00 C HETATM 20 CG DLY A 2 30.630 43.872 1.395 1.00 0.00 C HETATM 21 CD DLY A 2 30.320 43.654 -0.082 1.00 0.00 C HETATM 22 CE DLY A 2 30.978 44.584 -1.084 1.00 0.00 C HETATM 23 NZ DLY A 2 32.451 44.551 -0.989 1.00 0.00 N HETATM 0 HZ2 DLY A 2 33.015 45.132 -1.609 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 32.904 43.947 -0.303 1.00 0.00 H new HETATM 0 HG3 DLY A 2 30.438 44.915 1.648 1.00 0.00 H new HETATM 0 HG2 DLY A 2 31.692 43.693 1.565 1.00 0.00 H new HETATM 0 HE3 DLY A 2 30.674 44.303 -2.092 1.00 0.00 H new HETATM 0 HE2 DLY A 2 30.627 45.602 -0.917 1.00 0.00 H new HETATM 0 HD3 DLY A 2 30.602 42.632 -0.337 1.00 0.00 H new HETATM 0 HD2 DLY A 2 29.241 43.729 -0.213 1.00 0.00 H new HETATM 0 HB3 DLY A 2 29.826 41.966 1.919 1.00 0.00 H new HETATM 0 HB2 DLY A 2 28.785 43.319 2.315 1.00 0.00 H new HETATM 0 HA DLY A 2 31.361 42.704 3.781 1.00 0.00 H new HETATM 0 H DLY A 2 29.657 44.266 5.331 1.00 0.00 H new ATOM 37 N ASN A 3 29.350 41.942 5.809 1.00 0.00 N ATOM 38 CA ASN A 3 29.090 40.912 6.786 1.00 0.00 C ATOM 39 C ASN A 3 27.630 40.868 7.204 1.00 0.00 C ATOM 40 O ASN A 3 27.163 39.733 7.242 1.00 0.00 O ATOM 41 CB ASN A 3 29.829 41.242 8.086 1.00 0.00 C ATOM 42 CG ASN A 3 31.319 41.228 7.808 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.923 40.294 7.295 1.00 0.00 O ATOM 44 ND2 ASN A 3 32.064 42.206 8.342 1.00 0.00 N ATOM 0 H ASN A 3 29.293 42.877 6.212 1.00 0.00 H new ATOM 0 HA ASN A 3 29.400 39.976 6.321 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.522 42.219 8.459 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.581 40.514 8.858 1.00 0.00 H new ATOM 0 HD21 ASN A 3 33.082 42.148 8.308 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.613 43.008 8.782 1.00 0.00 H new ATOM 51 N ASP A 4 26.939 41.971 7.530 1.00 0.00 N ATOM 52 CA ASP A 4 25.541 41.962 7.916 1.00 0.00 C ATOM 53 C ASP A 4 24.693 42.788 6.950 1.00 0.00 C ATOM 54 O ASP A 4 25.081 43.915 6.647 1.00 0.00 O ATOM 55 CB ASP A 4 25.348 42.535 9.317 1.00 0.00 C ATOM 56 CG ASP A 4 23.907 42.490 9.791 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.402 43.510 10.303 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.340 41.387 9.655 1.00 0.00 O ATOM 0 H ASP A 4 27.353 42.903 7.529 1.00 0.00 H new ATOM 0 HA ASP A 4 25.222 40.920 7.894 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.971 41.980 10.018 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.696 43.568 9.331 1.00 0.00 H new ATOM 63 N THR A 5 23.635 42.187 6.395 1.00 0.00 N ATOM 64 CA THR A 5 22.692 42.745 5.457 1.00 0.00 C ATOM 65 C THR A 5 23.258 43.516 4.266 1.00 0.00 C ATOM 66 O THR A 5 22.675 44.448 3.717 1.00 0.00 O ATOM 67 CB THR A 5 21.531 43.417 6.195 1.00 0.00 C ATOM 68 OG1 THR A 5 20.478 43.848 5.363 1.00 0.00 O ATOM 69 CG2 THR A 5 21.929 44.619 7.055 1.00 0.00 C ATOM 0 H THR A 5 23.410 41.217 6.618 1.00 0.00 H new ATOM 0 HA THR A 5 22.284 41.891 4.916 1.00 0.00 H new ATOM 0 HB THR A 5 21.192 42.601 6.833 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.847 44.314 4.584 1.00 0.00 H new ATOM 0 HG21 THR A 5 21.043 45.030 7.539 1.00 0.00 H new ATOM 0 HG22 THR A 5 22.643 44.302 7.815 1.00 0.00 H new ATOM 0 HG23 THR A 5 22.385 45.382 6.425 1.00 0.00 H new HETATM 77 N DSG A 6 24.415 43.099 3.753 1.00 0.00 N HETATM 78 CA DSG A 6 25.218 43.825 2.792 1.00 0.00 C HETATM 79 C DSG A 6 26.286 44.695 3.456 1.00 0.00 C HETATM 80 O DSG A 6 27.216 44.179 4.057 1.00 0.00 O HETATM 81 CB DSG A 6 25.824 42.886 1.756 1.00 0.00 C HETATM 82 CG DSG A 6 24.816 41.992 1.035 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.473 42.310 -0.108 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.282 40.966 1.700 1.00 0.00 N HETATM 0 HD22 DSG A 6 23.607 40.356 1.239 1.00 0.00 H new HETATM 0 HD21 DSG A 6 24.549 40.792 2.669 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.357 43.481 1.014 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.563 42.253 2.248 1.00 0.00 H new HETATM 0 HA DSG A 6 24.545 44.507 2.272 1.00 0.00 H new HETATM 91 N DPR A 7 26.256 46.032 3.359 1.00 0.00 N HETATM 92 CA DPR A 7 26.951 46.832 4.337 1.00 0.00 C HETATM 93 CB DPR A 7 26.360 48.226 4.185 1.00 0.00 C HETATM 94 CG DPR A 7 25.592 48.287 2.870 1.00 0.00 C HETATM 95 CD DPR A 7 25.301 46.816 2.595 1.00 0.00 C HETATM 96 C DPR A 7 28.464 46.776 4.122 1.00 0.00 C HETATM 97 O DPR A 7 28.808 46.749 2.947 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.677 48.873 2.960 1.00 0.00 H new HETATM 0 HG2 DPR A 7 26.183 48.740 2.074 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.392 46.600 1.531 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.280 46.566 2.885 1.00 0.00 H new HETATM 0 HB3 DPR A 7 25.697 48.449 5.021 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.151 48.976 4.196 1.00 0.00 H new HETATM 0 HA DPR A 7 26.819 46.471 5.357 1.00 0.00 H new TER 105 DPR A 7