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+ -155:sc= -0.133 (180deg=-0.97) 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 29.139 46.982 4.527 1.00 0.00 N ATOM 2 CA THR A 1 30.554 46.979 4.829 1.00 0.00 C ATOM 3 C THR A 1 31.088 45.687 5.420 1.00 0.00 C ATOM 4 O THR A 1 31.900 45.746 6.341 1.00 0.00 O ATOM 5 CB THR A 1 30.844 48.184 5.722 1.00 0.00 C ATOM 6 OG1 THR A 1 30.072 48.197 6.910 1.00 0.00 O ATOM 7 CG2 THR A 1 30.532 49.503 5.024 1.00 0.00 C ATOM 0 H3 THR A 1 28.945 47.677 3.778 1.00 0.00 H new ATOM 0 HA THR A 1 31.093 47.053 3.884 1.00 0.00 H new ATOM 0 HB THR A 1 31.905 48.087 5.952 1.00 0.00 H new ATOM 0 HG1 THR A 1 30.302 48.988 7.441 1.00 0.00 H new ATOM 0 HG21 THR A 1 30.753 50.332 5.696 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.142 49.592 4.125 1.00 0.00 H new ATOM 0 HG23 THR A 1 29.477 49.529 4.751 1.00 0.00 H new HETATM 15 N DLY A 2 30.651 44.571 4.838 1.00 0.00 N HETATM 16 CA DLY A 2 30.858 43.210 5.296 1.00 0.00 C HETATM 17 C DLY A 2 29.766 42.242 4.859 1.00 0.00 C HETATM 18 O DLY A 2 29.368 42.254 3.695 1.00 0.00 O HETATM 19 CB DLY A 2 32.135 42.614 4.708 1.00 0.00 C HETATM 20 CG DLY A 2 32.985 41.861 5.731 1.00 0.00 C HETATM 21 CD DLY A 2 34.273 41.286 5.153 1.00 0.00 C HETATM 22 CE DLY A 2 35.404 42.301 5.005 1.00 0.00 C HETATM 23 NZ DLY A 2 36.544 41.693 4.307 1.00 0.00 N HETATM 0 HZ2 DLY A 2 37.384 42.243 4.128 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 36.495 40.721 4.001 1.00 0.00 H new HETATM 0 HG3 DLY A 2 33.234 42.536 6.550 1.00 0.00 H new HETATM 0 HG2 DLY A 2 32.393 41.050 6.155 1.00 0.00 H new HETATM 0 HE3 DLY A 2 35.051 43.171 4.451 1.00 0.00 H new HETATM 0 HE2 DLY A 2 35.716 42.654 5.988 1.00 0.00 H new HETATM 0 HD3 DLY A 2 34.613 40.472 5.793 1.00 0.00 H new HETATM 0 HD2 DLY A 2 34.058 40.854 4.175 1.00 0.00 H new HETATM 0 HB3 DLY A 2 31.870 41.935 3.898 1.00 0.00 H new HETATM 0 HB2 DLY A 2 32.732 43.414 4.270 1.00 0.00 H new HETATM 0 HA DLY A 2 30.884 43.306 6.381 1.00 0.00 H new HETATM 0 H DLY A 2 29.831 44.801 4.277 1.00 0.00 H new ATOM 37 N ASN A 3 29.279 41.404 5.773 1.00 0.00 N ATOM 38 CA ASN A 3 28.235 40.463 5.446 1.00 0.00 C ATOM 39 C ASN A 3 26.880 40.754 6.089 1.00 0.00 C ATOM 40 O ASN A 3 25.853 40.669 5.417 1.00 0.00 O ATOM 41 CB ASN A 3 28.676 39.030 5.710 1.00 0.00 C ATOM 42 CG ASN A 3 30.041 38.786 5.092 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.040 38.613 5.782 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.007 38.568 3.778 1.00 0.00 N ATOM 0 H ASN A 3 29.597 41.365 6.741 1.00 0.00 H new ATOM 0 HA ASN A 3 28.070 40.592 4.376 1.00 0.00 H new ATOM 0 HB2 ASN A 3 28.715 38.844 6.783 1.00 0.00 H new ATOM 0 HB3 ASN A 3 27.949 38.334 5.292 1.00 0.00 H new ATOM 0 HD21 ASN A 3 30.842 38.239 3.294 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.146 38.730 3.256 1.00 0.00 H new ATOM 51 N ASP A 4 26.832 41.086 7.384 1.00 0.00 N ATOM 52 CA ASP A 4 25.605 41.453 8.072 1.00 0.00 C ATOM 53 C ASP A 4 24.857 42.532 7.301 1.00 0.00 C ATOM 54 O ASP A 4 25.288 43.663 7.117 1.00 0.00 O ATOM 55 CB ASP A 4 25.923 41.973 9.469 1.00 0.00 C ATOM 56 CG ASP A 4 24.760 41.657 10.400 1.00 0.00 C ATOM 57 OD1 ASP A 4 25.047 41.058 11.449 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.595 41.831 9.977 1.00 0.00 O ATOM 0 H ASP A 4 27.657 41.105 7.984 1.00 0.00 H new ATOM 0 HA ASP A 4 24.979 40.564 8.142 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.838 41.512 9.842 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.098 43.049 9.438 1.00 0.00 H new ATOM 63 N THR A 5 23.701 42.102 6.807 1.00 0.00 N ATOM 64 CA THR A 5 22.825 42.971 6.050 1.00 0.00 C ATOM 65 C THR A 5 23.449 43.674 4.863 1.00 0.00 C ATOM 66 O THR A 5 22.947 44.673 4.359 1.00 0.00 O ATOM 67 CB THR A 5 21.988 43.925 6.900 1.00 0.00 C ATOM 68 OG1 THR A 5 21.722 43.329 8.139 1.00 0.00 O ATOM 69 CG2 THR A 5 20.633 44.365 6.342 1.00 0.00 C ATOM 0 H THR A 5 23.353 41.150 6.921 1.00 0.00 H new ATOM 0 HA THR A 5 22.133 42.250 5.614 1.00 0.00 H new ATOM 0 HB THR A 5 22.608 44.821 6.943 1.00 0.00 H new ATOM 0 HG1 THR A 5 21.186 43.940 8.687 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.150 45.039 7.049 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.780 44.880 5.393 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.002 43.490 6.186 1.00 0.00 H new HETATM 77 N DSG A 6 24.574 43.143 4.385 1.00 0.00 N HETATM 78 CA DSG A 6 25.359 43.622 3.257 1.00 0.00 C HETATM 79 C DSG A 6 26.269 44.768 3.658 1.00 0.00 C HETATM 80 O DSG A 6 27.034 44.624 4.617 1.00 0.00 O HETATM 81 CB DSG A 6 26.202 42.477 2.709 1.00 0.00 C HETATM 82 CG DSG A 6 25.488 41.341 1.993 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.998 41.406 0.862 1.00 0.00 O HETATM 84 ND2 DSG A 6 25.390 40.165 2.627 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.918 39.381 2.177 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.788 40.054 3.560 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.931 42.901 2.018 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.762 42.048 3.540 1.00 0.00 H new HETATM 0 HA DSG A 6 24.671 43.987 2.495 1.00 0.00 H new HETATM 91 N DPR A 7 26.281 45.862 2.895 1.00 0.00 N HETATM 92 CA DPR A 7 27.114 47.022 3.139 1.00 0.00 C HETATM 93 CB DPR A 7 26.925 47.969 1.961 1.00 0.00 C HETATM 94 CG DPR A 7 26.727 47.003 0.794 1.00 0.00 C HETATM 95 CD DPR A 7 25.977 45.871 1.477 1.00 0.00 C HETATM 96 C DPR A 7 28.574 46.650 3.371 1.00 0.00 C HETATM 97 O DPR A 7 29.227 46.132 2.467 1.00 0.00 O HETATM 0 HG3 DPR A 7 26.151 47.449 -0.017 1.00 0.00 H new HETATM 0 HG2 DPR A 7 27.674 46.672 0.368 1.00 0.00 H new HETATM 0 HD3 DPR A 7 26.256 44.917 1.030 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.904 45.991 1.327 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.063 48.622 2.099 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.792 48.612 1.813 1.00 0.00 H new HETATM 0 HA DPR A 7 26.812 47.517 4.062 1.00 0.00 H new TER 105 DPR A 7