USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (12 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 3 DTR HN2 : A 3 DTR N : A 2 ARG C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -175:sc= -0.158 (180deg=-0.247) USER MOD Single : A 4 THR OG1 : rot 48:sc= 0.294 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.279 -1.002 -0.853 1.00 0.00 N ATOM 2 CA CYS A 1 1.622 -0.759 -1.451 1.00 0.00 C ATOM 3 C CYS A 1 1.935 -1.862 -2.456 1.00 0.00 C ATOM 4 O CYS A 1 2.902 -1.769 -3.213 1.00 0.00 O ATOM 5 CB CYS A 1 2.677 -0.748 -0.343 1.00 0.00 C ATOM 6 SG CYS A 1 3.881 0.564 -0.669 1.00 0.00 S ATOM 0 H1 CYS A 1 0.027 -0.207 -0.231 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.428 -1.087 -1.611 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.300 -1.882 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 1 1.629 0.204 -1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.202 -0.588 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.180 -1.714 -0.295 1.00 0.00 H new ATOM 13 N ARG A 2 1.114 -2.906 -2.456 1.00 0.00 N ATOM 14 CA ARG A 2 1.313 -4.022 -3.370 1.00 0.00 C ATOM 15 C ARG A 2 0.784 -3.687 -4.757 1.00 0.00 C ATOM 16 O ARG A 2 0.678 -2.518 -5.129 1.00 0.00 O ATOM 17 CB ARG A 2 0.602 -5.259 -2.836 1.00 0.00 C ATOM 18 CG ARG A 2 1.340 -6.513 -3.308 1.00 0.00 C ATOM 19 CD ARG A 2 2.403 -6.913 -2.284 1.00 0.00 C ATOM 20 NE ARG A 2 1.833 -7.814 -1.288 1.00 0.00 N ATOM 21 CZ ARG A 2 2.392 -7.954 -0.090 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.865 -8.767 0.785 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.469 -7.281 0.211 1.00 0.00 N ATOM 0 H ARG A 2 0.309 -3.002 -1.837 1.00 0.00 H new ATOM 0 HA ARG A 2 2.383 -4.218 -3.445 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.569 -5.231 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.430 -5.278 -3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.632 -7.330 -3.447 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.807 -6.327 -4.275 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.239 -7.399 -2.788 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.800 -6.023 -1.795 1.00 0.00 H new ATOM 0 HE ARG A 2 0.992 -8.345 -1.515 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.024 -9.295 0.549 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.294 -8.875 1.704 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.882 -6.647 -0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.897 -7.389 1.130 1.00 0.00 H new HETATM 37 N DTR A 3 0.464 -4.723 -5.520 1.00 0.00 N HETATM 38 CA DTR A 3 -0.041 -4.538 -6.869 1.00 0.00 C HETATM 39 CB DTR A 3 -0.300 -5.899 -7.522 1.00 0.00 C HETATM 40 CG DTR A 3 0.456 -6.954 -6.780 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.080 -7.806 -5.877 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.920 -8.636 -5.397 1.00 0.00 N HETATM 43 CE2 DTR A 3 2.141 -8.349 -5.973 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.426 -8.878 -5.834 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.473 -8.345 -6.585 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.230 -7.287 -7.469 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.938 -6.757 -7.606 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.872 -7.280 -6.859 1.00 0.00 C HETATM 49 C DTR A 3 0.968 -3.752 -7.698 1.00 0.00 C HETATM 50 O DTR A 3 0.707 -3.399 -8.848 1.00 0.00 O HETATM 0 HZ3 DTR A 3 5.050 -6.872 -8.055 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.609 -9.701 -5.144 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.479 -8.752 -6.484 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.761 -5.933 -8.298 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.772 -9.369 -4.703 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.127 -7.835 -5.576 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.367 -6.124 -7.511 1.00 0.00 H new HETATM 0 HB2 DTR A 3 0.011 -5.879 -8.567 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.977 -3.981 -6.823 1.00 0.00 H new HETATM 0 H DTR A 3 0.594 -5.664 -5.149 1.00 0.00 H new ATOM 61 N THR A 4 2.124 -3.484 -7.095 1.00 0.00 N ATOM 62 CA THR A 4 3.186 -2.737 -7.761 1.00 0.00 C ATOM 63 C THR A 4 4.525 -2.991 -7.049 1.00 0.00 C ATOM 64 O THR A 4 4.683 -2.596 -5.894 1.00 0.00 O ATOM 65 CB THR A 4 2.870 -1.241 -7.712 1.00 0.00 C ATOM 66 OG1 THR A 4 1.819 -1.012 -6.782 1.00 0.00 O ATOM 67 CG2 THR A 4 2.440 -0.757 -9.097 1.00 0.00 C ATOM 0 H THR A 4 2.349 -3.774 -6.143 1.00 0.00 H new ATOM 0 HA THR A 4 3.255 -3.065 -8.798 1.00 0.00 H new ATOM 0 HB THR A 4 3.760 -0.694 -7.401 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.013 -1.485 -5.946 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.216 0.309 -9.057 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.246 -0.932 -9.810 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.551 -1.303 -9.413 1.00 0.00 H new ATOM 75 N PRO A 5 5.487 -3.634 -7.680 1.00 0.00 N ATOM 76 CA PRO A 5 6.800 -3.912 -7.031 1.00 0.00 C ATOM 77 C PRO A 5 7.716 -2.690 -7.035 1.00 0.00 C ATOM 78 O PRO A 5 8.919 -2.803 -6.800 1.00 0.00 O ATOM 79 CB PRO A 5 7.390 -5.039 -7.875 1.00 0.00 C ATOM 80 CG PRO A 5 6.798 -4.869 -9.236 1.00 0.00 C ATOM 81 CD PRO A 5 5.449 -4.165 -9.057 1.00 0.00 C ATOM 0 HA PRO A 5 6.688 -4.176 -5.979 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.478 -4.976 -7.909 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.140 -6.014 -7.457 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.458 -4.280 -9.872 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.666 -5.836 -9.722 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.319 -3.366 -9.787 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.619 -4.858 -9.192 1.00 0.00 H new ATOM 89 N VAL A 6 7.137 -1.524 -7.302 1.00 0.00 N ATOM 90 CA VAL A 6 7.909 -0.288 -7.331 1.00 0.00 C ATOM 91 C VAL A 6 7.902 0.381 -5.961 1.00 0.00 C ATOM 92 O VAL A 6 8.776 1.191 -5.650 1.00 0.00 O ATOM 93 CB VAL A 6 7.326 0.669 -8.372 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.155 1.439 -7.758 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.406 1.655 -8.819 1.00 0.00 C ATOM 0 H VAL A 6 6.143 -1.409 -7.500 1.00 0.00 H new ATOM 0 HA VAL A 6 8.937 -0.531 -7.598 1.00 0.00 H new ATOM 0 HB VAL A 6 6.975 0.100 -9.233 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.739 2.121 -8.500 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.385 0.737 -7.439 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.505 2.009 -6.897 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.991 2.337 -9.561 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.757 2.225 -7.959 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.240 1.107 -9.257 1.00 0.00 H new ATOM 105 N CYS A 7 6.909 0.038 -5.147 1.00 0.00 N ATOM 106 CA CYS A 7 6.798 0.613 -3.811 1.00 0.00 C ATOM 107 C CYS A 7 7.739 -0.096 -2.842 1.00 0.00 C ATOM 108 O CYS A 7 8.084 0.448 -1.793 1.00 0.00 O ATOM 109 CB CYS A 7 5.359 0.489 -3.307 1.00 0.00 C ATOM 110 SG CYS A 7 5.348 -0.357 -1.708 1.00 0.00 S ATOM 0 H CYS A 7 6.175 -0.629 -5.386 1.00 0.00 H new ATOM 0 HA CYS A 7 7.075 1.666 -3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.910 1.478 -3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.757 -0.065 -4.027 1.00 0.00 H new HETATM 115 N NH2 A 8 8.180 -1.289 -3.133 1.00 0.00 N TER 118 NH2 A 8