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+ 161:sc= 0.0236 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.019 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 37:sc= -0.0865! USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 29.279 46.603 4.881 1.00 0.00 N ATOM 2 CA THR A 1 30.705 46.436 4.741 1.00 0.00 C ATOM 3 C THR A 1 31.140 45.058 4.238 1.00 0.00 C ATOM 4 O THR A 1 32.178 44.954 3.592 1.00 0.00 O ATOM 5 CB THR A 1 31.459 46.776 6.020 1.00 0.00 C ATOM 6 OG1 THR A 1 31.092 48.059 6.464 1.00 0.00 O ATOM 7 CG2 THR A 1 32.955 46.765 5.719 1.00 0.00 C ATOM 0 H3 THR A 1 29.084 47.408 5.510 1.00 0.00 H new ATOM 0 HA THR A 1 30.972 47.153 3.965 1.00 0.00 H new ATOM 0 HB THR A 1 31.219 46.046 6.793 1.00 0.00 H new ATOM 0 HG1 THR A 1 31.579 48.272 7.288 1.00 0.00 H new ATOM 0 HG21 THR A 1 33.510 47.007 6.625 1.00 0.00 H new ATOM 0 HG22 THR A 1 33.248 45.776 5.367 1.00 0.00 H new ATOM 0 HG23 THR A 1 33.177 47.504 4.949 1.00 0.00 H new HETATM 15 N DLY A 2 30.400 44.033 4.667 1.00 0.00 N HETATM 16 CA DLY A 2 30.405 42.733 4.016 1.00 0.00 C HETATM 17 C DLY A 2 30.237 41.598 5.019 1.00 0.00 C HETATM 18 O DLY A 2 30.621 40.451 4.811 1.00 0.00 O HETATM 19 CB DLY A 2 29.281 42.564 2.998 1.00 0.00 C HETATM 20 CG DLY A 2 29.394 43.340 1.690 1.00 0.00 C HETATM 21 CD DLY A 2 30.480 42.854 0.737 1.00 0.00 C HETATM 22 CE DLY A 2 30.438 43.500 -0.641 1.00 0.00 C HETATM 23 NZ DLY A 2 31.713 43.400 -1.378 1.00 0.00 N HETATM 0 HZ2 DLY A 2 31.795 43.800 -2.313 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 32.512 42.931 -0.953 1.00 0.00 H new HETATM 0 HG3 DLY A 2 28.434 43.294 1.175 1.00 0.00 H new HETATM 0 HG2 DLY A 2 29.581 44.388 1.923 1.00 0.00 H new HETATM 0 HE3 DLY A 2 29.650 43.031 -1.230 1.00 0.00 H new HETATM 0 HE2 DLY A 2 30.172 44.551 -0.533 1.00 0.00 H new HETATM 0 HD3 DLY A 2 31.454 43.046 1.186 1.00 0.00 H new HETATM 0 HD2 DLY A 2 30.390 41.774 0.622 1.00 0.00 H new HETATM 0 HB3 DLY A 2 29.204 41.504 2.755 1.00 0.00 H new HETATM 0 HB2 DLY A 2 28.346 42.850 3.479 1.00 0.00 H new HETATM 0 HA DLY A 2 31.373 42.689 3.517 1.00 0.00 H new HETATM 0 H DLY A 2 30.292 44.096 5.679 1.00 0.00 H new ATOM 37 N ASN A 3 29.623 41.823 6.179 1.00 0.00 N ATOM 38 CA ASN A 3 29.332 40.855 7.214 1.00 0.00 C ATOM 39 C ASN A 3 27.842 40.672 7.483 1.00 0.00 C ATOM 40 O ASN A 3 27.380 39.614 7.927 1.00 0.00 O ATOM 41 CB ASN A 3 30.080 41.290 8.475 1.00 0.00 C ATOM 42 CG ASN A 3 31.558 41.362 8.122 1.00 0.00 C ATOM 43 OD1 ASN A 3 32.108 42.457 8.039 1.00 0.00 O ATOM 44 ND2 ASN A 3 32.219 40.241 7.800 1.00 0.00 N ATOM 0 H ASN A 3 29.296 42.756 6.430 1.00 0.00 H new ATOM 0 HA ASN A 3 29.669 39.874 6.878 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.720 42.259 8.820 1.00 0.00 H new ATOM 0 HB3 ASN A 3 29.913 40.580 9.285 1.00 0.00 H new ATOM 0 HD21 ASN A 3 33.187 40.293 7.483 1.00 0.00 H new ATOM 0 HD22 ASN A 3 31.754 39.336 7.872 1.00 0.00 H new ATOM 51 N ASP A 4 26.985 41.689 7.457 1.00 0.00 N ATOM 52 CA ASP A 4 25.561 41.590 7.715 1.00 0.00 C ATOM 53 C ASP A 4 24.672 42.528 6.905 1.00 0.00 C ATOM 54 O ASP A 4 24.765 43.757 6.900 1.00 0.00 O ATOM 55 CB ASP A 4 25.208 41.948 9.156 1.00 0.00 C ATOM 56 CG ASP A 4 23.735 41.868 9.540 1.00 0.00 C ATOM 57 OD1 ASP A 4 23.055 40.982 8.989 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.339 42.506 10.534 1.00 0.00 O ATOM 0 H ASP A 4 27.281 42.642 7.246 1.00 0.00 H new ATOM 0 HA ASP A 4 25.371 40.550 7.449 1.00 0.00 H new ATOM 0 HB2 ASP A 4 25.768 41.288 9.818 1.00 0.00 H new ATOM 0 HB3 ASP A 4 25.555 42.963 9.349 1.00 0.00 H new ATOM 63 N THR A 5 23.622 42.023 6.273 1.00 0.00 N ATOM 64 CA THR A 5 22.611 42.641 5.442 1.00 0.00 C ATOM 65 C THR A 5 23.142 43.628 4.415 1.00 0.00 C ATOM 66 O THR A 5 22.535 44.632 4.072 1.00 0.00 O ATOM 67 CB THR A 5 21.605 43.155 6.473 1.00 0.00 C ATOM 68 OG1 THR A 5 21.311 42.178 7.447 1.00 0.00 O ATOM 69 CG2 THR A 5 20.202 43.582 6.066 1.00 0.00 C ATOM 0 H THR A 5 23.439 41.022 6.347 1.00 0.00 H new ATOM 0 HA THR A 5 22.133 41.957 4.741 1.00 0.00 H new ATOM 0 HB THR A 5 22.165 44.042 6.770 1.00 0.00 H new ATOM 0 HG1 THR A 5 22.122 41.668 7.653 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.652 43.913 6.947 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.264 44.401 5.349 1.00 0.00 H new ATOM 0 HG23 THR A 5 19.683 42.739 5.610 1.00 0.00 H new HETATM 77 N DSG A 6 24.311 43.357 3.827 1.00 0.00 N HETATM 78 CA DSG A 6 24.922 44.263 2.871 1.00 0.00 C HETATM 79 C DSG A 6 25.963 45.078 3.630 1.00 0.00 C HETATM 80 O DSG A 6 26.711 44.520 4.437 1.00 0.00 O HETATM 81 CB DSG A 6 25.512 43.564 1.651 1.00 0.00 C HETATM 82 CG DSG A 6 24.500 42.575 1.103 1.00 0.00 C HETATM 83 OD1 DSG A 6 23.819 42.789 0.103 1.00 0.00 O HETATM 84 ND2 DSG A 6 24.354 41.420 1.756 1.00 0.00 N HETATM 0 HD22 DSG A 6 23.685 40.726 1.422 1.00 0.00 H new HETATM 0 HD21 DSG A 6 24.912 41.231 2.589 1.00 0.00 H new HETATM 0 HB3 DSG A 6 25.772 44.297 0.887 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.432 43.047 1.923 1.00 0.00 H new HETATM 0 HA DSG A 6 24.154 44.911 2.449 1.00 0.00 H new HETATM 91 N DPR A 7 26.071 46.382 3.375 1.00 0.00 N HETATM 92 CA DPR A 7 27.014 47.202 4.091 1.00 0.00 C HETATM 93 CB DPR A 7 26.816 48.642 3.626 1.00 0.00 C HETATM 94 CG DPR A 7 25.417 48.655 3.017 1.00 0.00 C HETATM 95 CD DPR A 7 25.343 47.240 2.454 1.00 0.00 C HETATM 96 C DPR A 7 28.479 46.843 3.832 1.00 0.00 C HETATM 97 O DPR A 7 28.951 46.849 2.702 1.00 0.00 O HETATM 0 HG3 DPR A 7 24.643 48.846 3.761 1.00 0.00 H new HETATM 0 HG2 DPR A 7 25.309 49.415 2.243 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.782 47.197 1.457 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.307 46.915 2.360 1.00 0.00 H new HETATM 0 HB3 DPR A 7 26.894 49.342 4.458 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.571 48.931 2.894 1.00 0.00 H new HETATM 0 HA DPR A 7 26.825 47.049 5.154 1.00 0.00 H new TER 105 DPR A 7