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+ -166:sc=-0.00879 (180deg=-0.253) 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 49:sc= 0.274 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.247 47.246 4.435 1.00 0.00 N ATOM 2 CA THR A 1 30.647 47.060 4.762 1.00 0.00 C ATOM 3 C THR A 1 31.091 45.777 5.446 1.00 0.00 C ATOM 4 O THR A 1 31.785 45.753 6.464 1.00 0.00 O ATOM 5 CB THR A 1 31.167 48.186 5.654 1.00 0.00 C ATOM 6 OG1 THR A 1 30.330 48.348 6.779 1.00 0.00 O ATOM 7 CG2 THR A 1 31.106 49.548 4.950 1.00 0.00 C ATOM 0 H3 THR A 1 29.148 48.043 3.774 1.00 0.00 H new ATOM 0 HA THR A 1 31.062 47.033 3.755 1.00 0.00 H new ATOM 0 HB THR A 1 32.189 47.907 5.912 1.00 0.00 H new ATOM 0 HG1 THR A 1 30.676 49.071 7.343 1.00 0.00 H new ATOM 0 HG21 THR A 1 31.485 50.321 5.619 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.716 49.519 4.047 1.00 0.00 H new ATOM 0 HG23 THR A 1 30.074 49.774 4.683 1.00 0.00 H new HETATM 15 N DLY A 2 30.577 44.655 4.933 1.00 0.00 N HETATM 16 CA DLY A 2 30.831 43.287 5.338 1.00 0.00 C HETATM 17 C DLY A 2 29.708 42.337 4.935 1.00 0.00 C HETATM 18 O DLY A 2 29.195 42.452 3.826 1.00 0.00 O HETATM 19 CB DLY A 2 32.086 42.716 4.683 1.00 0.00 C HETATM 20 CG DLY A 2 33.390 43.455 4.997 1.00 0.00 C HETATM 21 CD DLY A 2 34.653 42.904 4.346 1.00 0.00 C HETATM 22 CE DLY A 2 34.662 43.094 2.834 1.00 0.00 C HETATM 23 NZ DLY A 2 35.737 42.339 2.173 1.00 0.00 N HETATM 0 HZ2 DLY A 2 35.845 42.386 1.160 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 36.375 41.768 2.728 1.00 0.00 H new HETATM 0 HG3 DLY A 2 33.275 44.496 4.694 1.00 0.00 H new HETATM 0 HG2 DLY A 2 33.533 43.452 6.078 1.00 0.00 H new HETATM 0 HE3 DLY A 2 33.701 42.781 2.427 1.00 0.00 H new HETATM 0 HE2 DLY A 2 34.775 44.154 2.606 1.00 0.00 H new HETATM 0 HD3 DLY A 2 35.524 43.398 4.776 1.00 0.00 H new HETATM 0 HD2 DLY A 2 34.743 41.842 4.576 1.00 0.00 H new HETATM 0 HB3 DLY A 2 32.195 41.676 4.992 1.00 0.00 H new HETATM 0 HB2 DLY A 2 31.942 42.714 3.603 1.00 0.00 H new HETATM 0 HA DLY A 2 30.931 43.346 6.422 1.00 0.00 H new HETATM 0 H DLY A 2 29.718 44.888 4.435 1.00 0.00 H new ATOM 37 N ASN A 3 29.343 41.378 5.782 1.00 0.00 N ATOM 38 CA ASN A 3 28.367 40.352 5.467 1.00 0.00 C ATOM 39 C ASN A 3 26.931 40.572 5.901 1.00 0.00 C ATOM 40 O ASN A 3 25.970 40.105 5.288 1.00 0.00 O ATOM 41 CB ASN A 3 28.821 39.006 6.028 1.00 0.00 C ATOM 42 CG ASN A 3 30.334 38.791 5.952 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.039 38.902 6.953 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.904 38.442 4.803 1.00 0.00 N ATOM 0 H ASN A 3 29.728 41.295 6.723 1.00 0.00 H new ATOM 0 HA ASN A 3 28.338 40.388 4.378 1.00 0.00 H new ATOM 0 HB2 ASN A 3 28.503 38.929 7.068 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.321 38.206 5.482 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.909 38.272 4.763 1.00 0.00 H new ATOM 0 HD22 ASN A 3 30.336 38.345 3.961 1.00 0.00 H new ATOM 51 N ASP A 4 26.758 41.249 7.048 1.00 0.00 N ATOM 52 CA ASP A 4 25.627 41.522 7.906 1.00 0.00 C ATOM 53 C ASP A 4 24.775 42.668 7.367 1.00 0.00 C ATOM 54 O ASP A 4 25.085 43.861 7.419 1.00 0.00 O ATOM 55 CB ASP A 4 26.014 41.813 9.351 1.00 0.00 C ATOM 56 CG ASP A 4 24.799 42.131 10.218 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.637 41.903 9.816 1.00 0.00 O ATOM 58 OD2 ASP A 4 25.044 42.818 11.227 1.00 0.00 O ATOM 0 H ASP A 4 27.580 41.695 7.454 1.00 0.00 H new ATOM 0 HA ASP A 4 25.043 40.602 7.904 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.539 40.953 9.765 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.708 42.653 9.378 1.00 0.00 H new ATOM 63 N THR A 5 23.651 42.253 6.780 1.00 0.00 N ATOM 64 CA THR A 5 22.726 43.092 6.059 1.00 0.00 C ATOM 65 C THR A 5 23.348 43.616 4.778 1.00 0.00 C ATOM 66 O THR A 5 22.980 44.637 4.201 1.00 0.00 O ATOM 67 CB THR A 5 22.027 44.077 6.996 1.00 0.00 C ATOM 68 OG1 THR A 5 21.743 43.612 8.299 1.00 0.00 O ATOM 69 CG2 THR A 5 20.786 44.799 6.467 1.00 0.00 C ATOM 0 H THR A 5 23.359 41.276 6.802 1.00 0.00 H new ATOM 0 HA THR A 5 21.884 42.514 5.678 1.00 0.00 H new ATOM 0 HB THR A 5 22.835 44.807 7.049 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.547 43.203 8.683 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.396 45.464 7.237 1.00 0.00 H new ATOM 0 HG22 THR A 5 21.052 45.382 5.585 1.00 0.00 H new ATOM 0 HG23 THR A 5 20.024 44.066 6.201 1.00 0.00 H new HETATM 77 N DSG A 6 24.462 43.027 4.341 1.00 0.00 N HETATM 78 CA DSG A 6 25.215 43.554 3.221 1.00 0.00 C HETATM 79 C DSG A 6 26.114 44.681 3.716 1.00 0.00 C HETATM 80 O DSG A 6 26.590 44.600 4.846 1.00 0.00 O HETATM 81 CB DSG A 6 26.020 42.453 2.557 1.00 0.00 C HETATM 82 CG DSG A 6 25.181 41.334 1.953 1.00 0.00 C HETATM 83 OD1 DSG A 6 24.759 41.532 0.813 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.930 40.206 2.623 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.365 39.473 2.194 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.303 40.078 3.564 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.635 42.893 1.772 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.700 42.024 3.292 1.00 0.00 H new HETATM 0 HA DSG A 6 24.532 43.952 2.471 1.00 0.00 H new HETATM 91 N DPR A 7 26.350 45.721 2.903 1.00 0.00 N HETATM 92 CA DPR A 7 27.137 46.853 3.337 1.00 0.00 C HETATM 93 CB DPR A 7 26.755 47.984 2.388 1.00 0.00 C HETATM 94 CG DPR A 7 26.517 47.213 1.089 1.00 0.00 C HETATM 95 CD DPR A 7 25.874 45.911 1.548 1.00 0.00 C HETATM 96 C DPR A 7 28.643 46.618 3.432 1.00 0.00 C HETATM 97 O DPR A 7 29.243 45.917 2.625 1.00 0.00 O HETATM 0 HG3 DPR A 7 25.864 47.764 0.411 1.00 0.00 H new HETATM 0 HG2 DPR A 7 27.450 47.031 0.556 1.00 0.00 H new HETATM 0 HD3 DPR A 7 26.164 45.079 0.906 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.786 45.974 1.516 1.00 0.00 H new HETATM 0 HB3 DPR A 7 25.864 48.516 2.720 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.549 48.724 2.288 1.00 0.00 H new HETATM 0 HA DPR A 7 26.906 47.089 4.376 1.00 0.00 H new TER 105 DPR A 7