USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, 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 7 DPR H : A 7 DPR N : A 6 DSG C :(H bumps) USER MOD Single : A 1 THR N :NH3+ -169:sc= -0.0853 (180deg=-0.189) 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) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.519 46.829 4.745 1.00 0.00 N ATOM 2 CA THR A 1 30.933 46.699 4.451 1.00 0.00 C ATOM 3 C THR A 1 31.402 45.296 4.123 1.00 0.00 C ATOM 4 O THR A 1 32.569 45.091 3.806 1.00 0.00 O ATOM 5 CB THR A 1 31.754 47.285 5.593 1.00 0.00 C ATOM 6 OG1 THR A 1 31.277 46.863 6.853 1.00 0.00 O ATOM 7 CG2 THR A 1 31.671 48.803 5.694 1.00 0.00 C ATOM 0 H3 THR A 1 29.261 47.836 4.772 1.00 0.00 H new ATOM 0 HA THR A 1 31.091 47.263 3.532 1.00 0.00 H new ATOM 0 HB THR A 1 32.765 46.946 5.366 1.00 0.00 H new ATOM 0 HG1 THR A 1 31.829 47.257 7.560 1.00 0.00 H new ATOM 0 HG21 THR A 1 32.281 49.146 6.530 1.00 0.00 H new ATOM 0 HG22 THR A 1 32.038 49.250 4.770 1.00 0.00 H new ATOM 0 HG23 THR A 1 30.635 49.101 5.855 1.00 0.00 H new HETATM 15 N DLY A 2 30.522 44.290 4.219 1.00 0.00 N HETATM 16 CA DLY A 2 30.703 42.888 3.899 1.00 0.00 C HETATM 17 C DLY A 2 30.066 41.830 4.800 1.00 0.00 C HETATM 18 O DLY A 2 30.424 40.648 4.799 1.00 0.00 O HETATM 19 CB DLY A 2 30.131 42.683 2.500 1.00 0.00 C HETATM 20 CG DLY A 2 30.891 43.448 1.426 1.00 0.00 C HETATM 21 CD DLY A 2 30.665 42.642 0.151 1.00 0.00 C HETATM 22 CE DLY A 2 31.267 43.312 -1.075 1.00 0.00 C HETATM 23 NZ DLY A 2 30.937 44.736 -1.252 1.00 0.00 N HETATM 0 HZ2 DLY A 2 31.306 45.249 -2.052 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 30.339 45.209 -0.574 1.00 0.00 H new HETATM 0 HG3 DLY A 2 30.516 44.466 1.324 1.00 0.00 H new HETATM 0 HG2 DLY A 2 31.952 43.522 1.666 1.00 0.00 H new HETATM 0 HE3 DLY A 2 32.351 43.213 -1.025 1.00 0.00 H new HETATM 0 HE2 DLY A 2 30.938 42.769 -1.961 1.00 0.00 H new HETATM 0 HD3 DLY A 2 31.101 41.650 0.270 1.00 0.00 H new HETATM 0 HD2 DLY A 2 29.595 42.504 -0.003 1.00 0.00 H new HETATM 0 HB3 DLY A 2 30.146 41.620 2.260 1.00 0.00 H new HETATM 0 HB2 DLY A 2 29.087 42.997 2.491 1.00 0.00 H new HETATM 0 HA DLY A 2 31.773 42.724 4.024 1.00 0.00 H new HETATM 0 H DLY A 2 29.975 44.560 5.037 1.00 0.00 H new ATOM 37 N ASN A 3 29.134 42.310 5.623 1.00 0.00 N ATOM 38 CA ASN A 3 28.431 41.495 6.598 1.00 0.00 C ATOM 39 C ASN A 3 27.078 42.050 7.020 1.00 0.00 C ATOM 40 O ASN A 3 26.787 43.218 6.775 1.00 0.00 O ATOM 41 CB ASN A 3 29.426 41.568 7.754 1.00 0.00 C ATOM 42 CG ASN A 3 29.301 40.461 8.784 1.00 0.00 C ATOM 43 OD1 ASN A 3 29.679 39.325 8.505 1.00 0.00 O ATOM 44 ND2 ASN A 3 28.758 40.749 9.977 1.00 0.00 N ATOM 0 H ASN A 3 28.847 43.289 5.627 1.00 0.00 H new ATOM 0 HA ASN A 3 28.179 40.501 6.228 1.00 0.00 H new ATOM 0 HB2 ASN A 3 30.436 41.549 7.345 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.304 42.527 8.258 1.00 0.00 H new ATOM 0 HD21 ASN A 3 28.651 40.016 10.679 1.00 0.00 H new ATOM 0 HD22 ASN A 3 28.453 41.700 10.182 1.00 0.00 H new ATOM 51 N ASP A 4 26.320 41.183 7.678 1.00 0.00 N ATOM 52 CA ASP A 4 25.050 41.527 8.293 1.00 0.00 C ATOM 53 C ASP A 4 24.133 42.321 7.374 1.00 0.00 C ATOM 54 O ASP A 4 23.906 43.525 7.453 1.00 0.00 O ATOM 55 CB ASP A 4 25.305 42.370 9.534 1.00 0.00 C ATOM 56 CG ASP A 4 24.071 42.684 10.364 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.041 41.989 10.217 1.00 0.00 O ATOM 58 OD2 ASP A 4 24.155 43.576 11.245 1.00 0.00 O ATOM 0 H ASP A 4 26.577 40.204 7.800 1.00 0.00 H new ATOM 0 HA ASP A 4 24.556 40.585 8.531 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.026 41.851 10.165 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.767 43.309 9.228 1.00 0.00 H new ATOM 63 N THR A 5 23.653 41.667 6.313 1.00 0.00 N ATOM 64 CA THR A 5 22.798 42.113 5.229 1.00 0.00 C ATOM 65 C THR A 5 23.320 43.296 4.419 1.00 0.00 C ATOM 66 O THR A 5 22.657 43.762 3.497 1.00 0.00 O ATOM 67 CB THR A 5 21.416 42.439 5.782 1.00 0.00 C ATOM 68 OG1 THR A 5 21.143 41.579 6.859 1.00 0.00 O ATOM 69 CG2 THR A 5 20.226 42.424 4.831 1.00 0.00 C ATOM 0 H THR A 5 23.892 40.684 6.186 1.00 0.00 H new ATOM 0 HA THR A 5 22.768 41.283 4.524 1.00 0.00 H new ATOM 0 HB THR A 5 21.502 43.490 6.059 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.256 41.782 7.223 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.319 42.676 5.380 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.385 43.154 4.037 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.122 41.431 4.395 1.00 0.00 H new HETATM 77 N DSG A 6 24.610 43.610 4.493 1.00 0.00 N HETATM 78 CA DSG A 6 25.490 43.851 3.365 1.00 0.00 C HETATM 79 C DSG A 6 26.597 44.816 3.796 1.00 0.00 C HETATM 80 O DSG A 6 27.635 44.411 4.308 1.00 0.00 O HETATM 81 CB DSG A 6 26.101 42.536 2.894 1.00 0.00 C HETATM 82 CG DSG A 6 25.089 41.500 2.437 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.243 41.785 1.585 1.00 0.00 O HETATM 84 ND2 DSG A 6 25.004 40.267 2.952 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.301 39.615 2.602 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.642 39.979 3.694 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.787 42.742 2.073 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.693 42.114 3.706 1.00 0.00 H new HETATM 0 HA DSG A 6 24.923 44.287 2.543 1.00 0.00 H new HETATM 0 H DSG A 6 24.792 44.064 5.388 1.00 0.00 H new HETATM 91 N DPR A 7 26.309 46.117 3.699 1.00 0.00 N HETATM 92 CA DPR A 7 27.145 47.148 4.255 1.00 0.00 C HETATM 93 CB DPR A 7 26.577 48.504 3.871 1.00 0.00 C HETATM 94 CG DPR A 7 25.121 48.203 3.569 1.00 0.00 C HETATM 95 CD DPR A 7 25.049 46.705 3.295 1.00 0.00 C HETATM 96 C DPR A 7 28.590 46.948 3.795 1.00 0.00 C HETATM 97 O DPR A 7 28.901 46.991 2.611 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.484 48.477 4.410 1.00 0.00 H new HETATM 0 HG2 DPR A 7 24.775 48.774 2.707 1.00 0.00 H new HETATM 0 HD3 DPR A 7 24.863 46.519 2.237 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.224 46.255 3.847 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.678 49.226 4.681 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.089 48.923 3.005 1.00 0.00 H new HETATM 0 HA DPR A 7 27.157 47.096 5.344 1.00 0.00 H new TER 105 DPR A 7