USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 hydrogens (0 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -24:sc= -0.538 USER MOD Single : A 11 SER OG : rot 35:sc= 0.883 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 4.370 -6.904 0.796 1.00 0.00 N ATOM 22 CA CYS A 2 3.083 -6.317 1.130 1.00 0.00 C ATOM 23 C CYS A 2 3.095 -4.853 0.688 1.00 0.00 C ATOM 24 O CYS A 2 2.720 -4.538 -0.441 1.00 0.00 O ATOM 25 CB CYS A 2 2.764 -6.461 2.618 1.00 0.00 C ATOM 26 SG CYS A 2 1.548 -7.768 3.020 1.00 0.00 S ATOM 0 HA CYS A 2 2.290 -6.849 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.690 -6.668 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.387 -5.508 2.988 1.00 0.00 H new ATOM 30 N LYS A 3 3.531 -3.995 1.600 1.00 0.00 N ATOM 31 CA LYS A 3 3.596 -2.572 1.319 1.00 0.00 C ATOM 32 C LYS A 3 2.177 -2.016 1.186 1.00 0.00 C ATOM 33 O LYS A 3 1.475 -2.320 0.222 1.00 0.00 O ATOM 34 CB LYS A 3 4.477 -2.306 0.096 1.00 0.00 C ATOM 35 CG LYS A 3 5.803 -1.662 0.505 1.00 0.00 C ATOM 36 CD LYS A 3 6.804 -2.718 0.978 1.00 0.00 C ATOM 37 CE LYS A 3 8.203 -2.118 1.127 1.00 0.00 C ATOM 38 NZ LYS A 3 9.179 -3.166 1.501 1.00 0.00 N ATOM 0 H LYS A 3 3.843 -4.259 2.535 1.00 0.00 H new ATOM 0 HA LYS A 3 4.070 -2.043 2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.670 -3.242 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.951 -1.653 -0.600 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.220 -1.113 -0.339 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.629 -0.938 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.478 -3.132 1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.832 -3.543 0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.505 -1.648 0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.191 -1.336 1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.124 -2.742 1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.898 -3.596 2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.202 -3.898 0.763 1.00 0.00 H new ATOM 47 N PHE A 4 1.796 -1.211 2.167 1.00 0.00 N ATOM 48 CA PHE A 4 0.473 -0.612 2.173 1.00 0.00 C ATOM 49 C PHE A 4 0.243 0.218 0.907 1.00 0.00 C ATOM 50 O PHE A 4 -0.291 -0.286 -0.081 1.00 0.00 O ATOM 51 CB PHE A 4 0.403 0.311 3.391 1.00 0.00 C ATOM 52 CG PHE A 4 0.195 -0.426 4.717 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.792 -1.354 4.831 1.00 0.00 C ATOM 54 CD2 PHE A 4 0.998 -0.150 5.780 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.984 -2.037 6.063 1.00 0.00 C ATOM 56 CE2 PHE A 4 0.806 -0.833 7.011 1.00 0.00 C ATOM 57 CZ PHE A 4 -0.181 -1.762 7.124 1.00 0.00 C ATOM 0 H PHE A 4 2.381 -0.960 2.964 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.288 -1.392 2.210 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.325 0.890 3.449 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.411 1.021 3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.429 -1.572 3.987 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.781 0.588 5.688 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.768 -2.774 6.156 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.443 -0.615 7.856 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.327 -2.282 8.059 1.00 0.00 H new ATOM 66 N GLU A 5 0.654 1.475 0.980 1.00 0.00 N ATOM 67 CA GLU A 5 0.498 2.378 -0.149 1.00 0.00 C ATOM 68 C GLU A 5 0.653 3.830 0.310 1.00 0.00 C ATOM 69 O GLU A 5 0.797 4.096 1.503 1.00 0.00 O ATOM 70 CB GLU A 5 -0.847 2.164 -0.842 1.00 0.00 C ATOM 71 CG GLU A 5 -0.660 1.491 -2.205 1.00 0.00 C ATOM 72 CD GLU A 5 -1.634 0.324 -2.378 1.00 0.00 C ATOM 73 OE1 GLU A 5 -1.202 -0.813 -2.621 1.00 0.00 O ATOM 0 H GLU A 5 1.094 1.890 1.801 1.00 0.00 H new ATOM 0 HA GLU A 5 1.281 2.159 -0.875 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.490 1.548 -0.213 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.350 3.122 -0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.816 2.221 -2.999 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.365 1.131 -2.300 1.00 0.00 H new ATOM 138 N THR A 8 -3.389 4.444 0.249 1.00 0.00 N ATOM 139 CA THR A 8 -4.096 3.191 0.451 1.00 0.00 C ATOM 140 C THR A 8 -3.318 2.288 1.409 1.00 0.00 C ATOM 141 O THR A 8 -2.190 2.600 1.783 1.00 0.00 O ATOM 142 CB THR A 8 -4.338 2.556 -0.921 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.402 3.210 -1.774 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.700 2.929 -1.508 1.00 0.00 C ATOM 0 HA THR A 8 -5.064 3.356 0.924 1.00 0.00 H new ATOM 0 HB THR A 8 -4.264 1.472 -0.837 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.170 4.084 -1.396 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.820 2.452 -2.481 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.490 2.590 -0.838 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.762 4.011 -1.624 1.00 0.00 H new ATOM 152 N PHE A 9 -3.954 1.186 1.779 1.00 0.00 N ATOM 153 CA PHE A 9 -3.335 0.235 2.688 1.00 0.00 C ATOM 154 C PHE A 9 -3.694 -1.202 2.305 1.00 0.00 C ATOM 155 O PHE A 9 -3.854 -2.058 3.173 1.00 0.00 O ATOM 156 CB PHE A 9 -3.884 0.529 4.085 1.00 0.00 C ATOM 157 CG PHE A 9 -2.805 0.847 5.124 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.908 1.842 4.887 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.745 0.137 6.281 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.907 2.137 5.850 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.744 0.433 7.245 1.00 0.00 C ATOM 162 CZ PHE A 9 -0.846 1.427 7.008 1.00 0.00 C ATOM 0 H PHE A 9 -4.891 0.930 1.466 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.250 0.334 2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.574 1.371 4.023 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.460 -0.331 4.426 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.957 2.407 3.968 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.458 -0.652 6.468 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.194 2.926 5.662 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.696 -0.131 8.165 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.084 1.652 7.740 1.00 0.00 H new ATOM 197 N SER A 11 -2.756 -3.990 2.020 1.00 0.00 N ATOM 198 CA SER A 11 -1.677 -4.883 2.408 1.00 0.00 C ATOM 199 C SER A 11 -1.921 -6.279 1.832 1.00 0.00 C ATOM 200 O SER A 11 -3.051 -6.768 1.837 1.00 0.00 O ATOM 201 CB SER A 11 -1.542 -4.954 3.931 1.00 0.00 C ATOM 202 OG SER A 11 -0.758 -6.069 4.345 1.00 0.00 O ATOM 0 HA SER A 11 -0.744 -4.488 2.005 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.087 -4.034 4.298 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.533 -5.020 4.380 1.00 0.00 H new ATOM 0 HG SER A 11 -0.049 -6.232 3.688 1.00 0.00 H new ATOM 207 N CYS A 12 -0.845 -6.881 1.348 1.00 0.00 N ATOM 208 CA CYS A 12 -0.928 -8.211 0.770 1.00 0.00 C ATOM 209 C CYS A 12 -1.524 -9.154 1.817 1.00 0.00 C ATOM 210 O CYS A 12 -2.739 -9.350 1.860 1.00 0.00 O ATOM 211 CB CYS A 12 0.436 -8.699 0.274 1.00 0.00 C ATOM 212 SG CYS A 12 1.613 -9.161 1.598 1.00 0.00 S ATOM 0 H CYS A 12 0.089 -6.472 1.344 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.574 -8.189 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.284 -9.561 -0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.886 -7.916 -0.337 1.00 0.00 H new