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= -0.064 (180deg=-0.827) 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 -18:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 28.935 46.746 5.163 1.00 0.00 N ATOM 2 CA THR A 1 30.368 46.710 5.366 1.00 0.00 C ATOM 3 C THR A 1 31.045 45.389 5.011 1.00 0.00 C ATOM 4 O THR A 1 32.273 45.449 4.900 1.00 0.00 O ATOM 5 CB THR A 1 30.737 47.234 6.750 1.00 0.00 C ATOM 6 OG1 THR A 1 30.361 46.197 7.630 1.00 0.00 O ATOM 7 CG2 THR A 1 29.970 48.475 7.210 1.00 0.00 C ATOM 0 H3 THR A 1 28.630 47.729 5.014 1.00 0.00 H new ATOM 0 HA THR A 1 30.787 47.395 4.629 1.00 0.00 H new ATOM 0 HB THR A 1 31.791 47.513 6.732 1.00 0.00 H new ATOM 0 HG1 THR A 1 30.569 46.458 8.551 1.00 0.00 H new ATOM 0 HG21 THR A 1 30.309 48.764 8.205 1.00 0.00 H new ATOM 0 HG22 THR A 1 30.151 49.294 6.513 1.00 0.00 H new ATOM 0 HG23 THR A 1 28.903 48.253 7.240 1.00 0.00 H new HETATM 15 N DLY A 2 30.346 44.291 4.709 1.00 0.00 N HETATM 16 CA DLY A 2 30.897 43.089 4.122 1.00 0.00 C HETATM 17 C DLY A 2 30.016 41.886 4.425 1.00 0.00 C HETATM 18 O DLY A 2 29.789 41.025 3.578 1.00 0.00 O HETATM 19 CB DLY A 2 31.091 43.286 2.624 1.00 0.00 C HETATM 20 CG DLY A 2 31.728 42.233 1.725 1.00 0.00 C HETATM 21 CD DLY A 2 33.097 41.718 2.160 1.00 0.00 C HETATM 22 CE DLY A 2 33.486 40.516 1.301 1.00 0.00 C HETATM 23 NZ DLY A 2 34.583 40.911 0.417 1.00 0.00 N HETATM 0 HZ2 DLY A 2 34.980 40.236 -0.236 1.00 0.00 H new HETATM 0 HZ1 DLY A 2 34.950 41.862 0.454 1.00 0.00 H new HETATM 0 HG3 DLY A 2 31.048 41.384 1.656 1.00 0.00 H new HETATM 0 HG2 DLY A 2 31.821 42.649 0.722 1.00 0.00 H new HETATM 0 HE3 DLY A 2 33.791 39.682 1.933 1.00 0.00 H new HETATM 0 HE2 DLY A 2 32.631 40.177 0.716 1.00 0.00 H new HETATM 0 HD3 DLY A 2 33.843 42.507 2.060 1.00 0.00 H new HETATM 0 HD2 DLY A 2 33.073 41.434 3.212 1.00 0.00 H new HETATM 0 HB3 DLY A 2 30.105 43.492 2.209 1.00 0.00 H new HETATM 0 HB2 DLY A 2 31.683 44.194 2.505 1.00 0.00 H new HETATM 0 HA DLY A 2 31.873 42.890 4.566 1.00 0.00 H new HETATM 0 H DLY A 2 29.477 44.247 5.241 1.00 0.00 H new ATOM 37 N ASN A 3 29.389 41.809 5.600 1.00 0.00 N ATOM 38 CA ASN A 3 28.483 40.712 5.933 1.00 0.00 C ATOM 39 C ASN A 3 27.061 41.105 6.291 1.00 0.00 C ATOM 40 O ASN A 3 26.154 40.549 5.671 1.00 0.00 O ATOM 41 CB ASN A 3 29.058 39.983 7.148 1.00 0.00 C ATOM 42 CG ASN A 3 30.394 39.289 6.962 1.00 0.00 C ATOM 43 OD1 ASN A 3 31.449 39.887 7.185 1.00 0.00 O ATOM 44 ND2 ASN A 3 30.406 38.007 6.616 1.00 0.00 N ATOM 0 H ASN A 3 29.495 42.501 6.342 1.00 0.00 H new ATOM 0 HA ASN A 3 28.416 40.110 5.027 1.00 0.00 H new ATOM 0 HB2 ASN A 3 29.160 40.704 7.959 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.331 39.238 7.473 1.00 0.00 H new ATOM 0 HD21 ASN A 3 31.293 37.509 6.533 1.00 0.00 H new ATOM 0 HD22 ASN A 3 29.529 37.520 6.433 1.00 0.00 H new ATOM 51 N ASP A 4 26.843 41.895 7.342 1.00 0.00 N ATOM 52 CA ASP A 4 25.568 42.027 8.015 1.00 0.00 C ATOM 53 C ASP A 4 24.694 43.033 7.275 1.00 0.00 C ATOM 54 O ASP A 4 25.076 44.184 7.080 1.00 0.00 O ATOM 55 CB ASP A 4 25.658 42.440 9.479 1.00 0.00 C ATOM 56 CG ASP A 4 24.327 42.526 10.234 1.00 0.00 C ATOM 57 OD1 ASP A 4 24.337 43.039 11.365 1.00 0.00 O ATOM 58 OD2 ASP A 4 23.343 41.928 9.751 1.00 0.00 O ATOM 0 H ASP A 4 27.575 42.474 7.754 1.00 0.00 H new ATOM 0 HA ASP A 4 25.132 41.028 8.003 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.302 41.730 9.998 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.147 43.413 9.533 1.00 0.00 H new ATOM 63 N THR A 5 23.564 42.562 6.737 1.00 0.00 N ATOM 64 CA THR A 5 22.758 43.168 5.695 1.00 0.00 C ATOM 65 C THR A 5 23.413 43.194 4.323 1.00 0.00 C ATOM 66 O THR A 5 22.742 43.537 3.359 1.00 0.00 O ATOM 67 CB THR A 5 22.039 44.487 5.938 1.00 0.00 C ATOM 68 OG1 THR A 5 22.983 45.523 6.092 1.00 0.00 O ATOM 69 CG2 THR A 5 21.242 44.445 7.243 1.00 0.00 C ATOM 0 H THR A 5 23.166 41.677 7.050 1.00 0.00 H new ATOM 0 HA THR A 5 21.951 42.436 5.733 1.00 0.00 H new ATOM 0 HB THR A 5 21.380 44.656 5.086 1.00 0.00 H new ATOM 0 HG1 THR A 5 23.859 45.138 6.303 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.738 45.400 7.392 1.00 0.00 H new ATOM 0 HG22 THR A 5 20.501 43.648 7.191 1.00 0.00 H new ATOM 0 HG23 THR A 5 21.919 44.258 8.077 1.00 0.00 H new HETATM 77 N DSG A 6 24.704 42.850 4.212 1.00 0.00 N HETATM 78 CA DSG A 6 25.571 43.261 3.126 1.00 0.00 C HETATM 79 C DSG A 6 26.503 44.358 3.614 1.00 0.00 C HETATM 80 O DSG A 6 27.423 44.074 4.382 1.00 0.00 O HETATM 81 CB DSG A 6 26.290 42.003 2.635 1.00 0.00 C HETATM 82 CG DSG A 6 25.470 40.829 2.126 1.00 0.00 C HETATM 83 OD1 DSG A 6 25.057 40.743 0.960 1.00 0.00 O HETATM 84 ND2 DSG A 6 25.209 39.800 2.929 1.00 0.00 N HETATM 0 HD22 DSG A 6 24.659 39.013 2.586 1.00 0.00 H new HETATM 0 HD21 DSG A 6 25.559 39.799 3.887 1.00 0.00 H new HETATM 0 HB3 DSG A 6 26.965 42.303 1.834 1.00 0.00 H new HETATM 0 HB2 DSG A 6 26.910 41.639 3.454 1.00 0.00 H new HETATM 0 HA DSG A 6 25.027 43.692 2.285 1.00 0.00 H new HETATM 91 N DPR A 7 26.375 45.596 3.145 1.00 0.00 N HETATM 92 CA DPR A 7 26.904 46.752 3.834 1.00 0.00 C HETATM 93 CB DPR A 7 26.386 47.989 3.108 1.00 0.00 C HETATM 94 CG DPR A 7 26.008 47.454 1.725 1.00 0.00 C HETATM 95 CD DPR A 7 25.609 46.009 1.981 1.00 0.00 C HETATM 96 C DPR A 7 28.426 46.781 3.933 1.00 0.00 C HETATM 97 O DPR A 7 29.053 47.029 2.910 1.00 0.00 O HETATM 0 HG3 DPR A 7 25.187 48.023 1.289 1.00 0.00 H new HETATM 0 HG2 DPR A 7 26.845 47.519 1.030 1.00 0.00 H new HETATM 0 HD3 DPR A 7 25.835 45.381 1.119 1.00 0.00 H new HETATM 0 HD2 DPR A 7 24.538 45.924 2.165 1.00 0.00 H new HETATM 0 HB3 DPR A 7 25.528 48.425 3.619 1.00 0.00 H new HETATM 0 HB2 DPR A 7 27.148 48.766 3.044 1.00 0.00 H new HETATM 0 HA DPR A 7 26.563 46.716 4.869 1.00 0.00 H new TER 105 DPR A 7