USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=2 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+ 180:sc= -0.0368 (180deg=-0.0368) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.068 47.034 4.619 1.00 0.00 N ATOM 2 CA THR A 1 30.489 46.966 4.912 1.00 0.00 C ATOM 3 C THR A 1 30.855 45.676 5.621 1.00 0.00 C ATOM 4 O THR A 1 31.437 45.625 6.705 1.00 0.00 O ATOM 5 CB THR A 1 30.976 48.194 5.666 1.00 0.00 C ATOM 6 OG1 THR A 1 29.998 48.596 6.600 1.00 0.00 O ATOM 7 CG2 THR A 1 31.124 49.438 4.797 1.00 0.00 C ATOM 0 H3 THR A 1 28.856 47.929 4.135 1.00 0.00 H new ATOM 0 HA THR A 1 31.012 46.961 3.956 1.00 0.00 H new ATOM 0 HB THR A 1 31.933 47.887 6.088 1.00 0.00 H new ATOM 0 HG1 THR A 1 30.315 49.386 7.086 1.00 0.00 H new ATOM 0 HG21 THR A 1 31.475 50.269 5.408 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.844 49.243 4.002 1.00 0.00 H new ATOM 0 HG23 THR A 1 30.159 49.692 4.358 1.00 0.00 H new HETATM 15 N DLY A 2 30.505 44.576 4.930 1.00 0.00 N HETATM 16 CA DLY A 2 30.794 43.206 5.294 1.00 0.00 C HETATM 17 C DLY A 2 29.626 42.352 4.819 1.00 0.00 C HETATM 18 O DLY A 2 29.147 42.532 3.704 1.00 0.00 O HETATM 19 CB DLY A 2 32.119 42.724 4.689 1.00 0.00 C HETATM 20 CG DLY A 2 33.365 43.479 5.144 1.00 0.00 C HETATM 21 CD DLY A 2 34.662 42.858 4.633 1.00 0.00 C HETATM 22 CE DLY A 2 35.848 43.410 5.416 1.00 0.00 C HETATM 23 NZ DLY A 2 37.028 42.650 4.988 1.00 0.00 N HETATM 0 HZ2 DLY A 2 37.942 42.858 5.391 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 36.934 41.914 4.288 1.00 0.00 H new HETATM 0 HG3 DLY A 2 33.303 44.511 4.799 1.00 0.00 H new HETATM 0 HG2 DLY A 2 33.388 43.508 6.233 1.00 0.00 H new HETATM 0 HE3 DLY A 2 35.981 44.474 5.218 1.00 0.00 H new HETATM 0 HE2 DLY A 2 35.687 43.303 6.489 1.00 0.00 H new HETATM 0 HD3 DLY A 2 34.621 41.774 4.736 1.00 0.00 H new HETATM 0 HD2 DLY A 2 34.784 43.073 3.572 1.00 0.00 H new HETATM 0 HB3 DLY A 2 32.246 41.669 4.932 1.00 0.00 H new HETATM 0 HB2 DLY A 2 32.049 42.795 3.604 1.00 0.00 H new HETATM 0 HA DLY A 2 30.910 43.125 6.375 1.00 0.00 H new HETATM 0 H DLY A 2 29.638 44.802 4.443 1.00 0.00 H new ATOM 37 N ASN A 3 29.230 41.382 5.645 1.00 0.00 N ATOM 38 CA ASN A 3 28.215 40.370 5.399 1.00 0.00 C ATOM 39 C ASN A 3 26.909 40.687 6.118 1.00 0.00 C ATOM 40 O ASN A 3 25.855 40.423 5.532 1.00 0.00 O ATOM 41 CB ASN A 3 28.713 38.971 5.750 1.00 0.00 C ATOM 42 CG ASN A 3 29.874 38.609 4.831 1.00 0.00 C ATOM 43 OD1 ASN A 3 29.661 38.567 3.631 1.00 0.00 O ATOM 44 ND2 ASN A 3 31.129 38.650 5.298 1.00 0.00 N ATOM 0 H ASN A 3 29.645 41.281 6.571 1.00 0.00 H new ATOM 0 HA ASN A 3 28.009 40.386 4.329 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.033 38.936 6.791 1.00 0.00 H new ATOM 0 HB3 ASN A 3 27.906 38.246 5.640 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.915 38.646 4.648 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.298 38.685 6.303 1.00 0.00 H new ATOM 51 N ASP A 4 26.868 41.199 7.353 1.00 0.00 N ATOM 52 CA ASP A 4 25.731 41.561 8.173 1.00 0.00 C ATOM 53 C ASP A 4 24.931 42.601 7.403 1.00 0.00 C ATOM 54 O ASP A 4 25.330 43.749 7.285 1.00 0.00 O ATOM 55 CB ASP A 4 26.147 41.993 9.573 1.00 0.00 C ATOM 56 CG ASP A 4 24.992 42.464 10.429 1.00 0.00 C ATOM 57 OD1 ASP A 4 25.262 43.297 11.322 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.834 42.024 10.250 1.00 0.00 O ATOM 0 H ASP A 4 27.739 41.387 7.850 1.00 0.00 H new ATOM 0 HA ASP A 4 25.091 40.699 8.357 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.640 41.158 10.070 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.881 42.795 9.494 1.00 0.00 H new ATOM 63 N THR A 5 23.823 42.180 6.778 1.00 0.00 N ATOM 64 CA THR A 5 22.831 42.917 6.016 1.00 0.00 C ATOM 65 C THR A 5 23.488 43.610 4.829 1.00 0.00 C ATOM 66 O THR A 5 22.950 44.611 4.375 1.00 0.00 O ATOM 67 CB THR A 5 21.818 43.707 6.844 1.00 0.00 C ATOM 68 OG1 THR A 5 21.400 42.837 7.874 1.00 0.00 O ATOM 69 CG2 THR A 5 20.532 44.145 6.151 1.00 0.00 C ATOM 0 H THR A 5 23.581 41.190 6.804 1.00 0.00 H new ATOM 0 HA THR A 5 22.136 42.203 5.574 1.00 0.00 H new ATOM 0 HB THR A 5 22.334 44.623 7.132 1.00 0.00 H new ATOM 0 HG1 THR A 5 20.746 43.294 8.443 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.908 44.695 6.856 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.775 44.787 5.304 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.992 43.267 5.797 1.00 0.00 H new HETATM 77 N DSG A 6 24.567 43.067 4.272 1.00 0.00 N HETATM 78 CA DSG A 6 25.309 43.675 3.184 1.00 0.00 C HETATM 79 C DSG A 6 26.143 44.859 3.637 1.00 0.00 C HETATM 80 O DSG A 6 26.648 44.909 4.763 1.00 0.00 O HETATM 81 CB DSG A 6 26.244 42.614 2.612 1.00 0.00 C HETATM 82 CG DSG A 6 25.428 41.521 1.922 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.951 41.634 0.802 1.00 0.00 O HETATM 84 ND2 DSG A 6 25.175 40.387 2.581 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.632 39.648 2.135 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.525 40.260 3.531 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.933 43.069 1.901 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.848 42.181 3.409 1.00 0.00 H new HETATM 0 HA DSG A 6 24.596 44.041 2.446 1.00 0.00 H new HETATM 91 N DPR A 7 26.257 45.945 2.864 1.00 0.00 N HETATM 92 CA DPR A 7 27.183 47.024 3.112 1.00 0.00 C HETATM 93 CB DPR A 7 27.128 47.838 1.817 1.00 0.00 C HETATM 94 CG DPR A 7 25.722 47.660 1.270 1.00 0.00 C HETATM 95 CD DPR A 7 25.502 46.199 1.663 1.00 0.00 C HETATM 96 C DPR A 7 28.628 46.647 3.421 1.00 0.00 C HETATM 97 O DPR A 7 29.276 46.038 2.567 1.00 0.00 O HETATM 0 HG3 DPR A 7 25.001 48.334 1.732 1.00 0.00 H new HETATM 0 HG2 DPR A 7 25.665 47.821 0.193 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.826 45.535 0.861 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.443 46.004 1.830 1.00 0.00 H new HETATM 0 HB3 DPR A 7 27.342 48.890 2.008 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.872 47.486 1.103 1.00 0.00 H new HETATM 0 HA DPR A 7 26.881 47.541 4.023 1.00 0.00 H new TER 105 DPR A 7