USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 55 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -170:sc= -21.1! (180deg=-22.1!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 2.013 -4.479 -0.976 1.00 0.00 N ATOM 22 CA CYS A 2 2.600 -3.151 -1.047 1.00 0.00 C ATOM 23 C CYS A 2 2.091 -2.335 0.143 1.00 0.00 C ATOM 24 O CYS A 2 2.735 -2.288 1.189 1.00 0.00 O ATOM 25 CB CYS A 2 2.294 -2.467 -2.381 1.00 0.00 C ATOM 26 SG CYS A 2 3.601 -2.636 -3.649 1.00 0.00 S ATOM 0 HA CYS A 2 3.686 -3.228 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.366 -2.878 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.120 -1.407 -2.198 1.00 0.00 H new ATOM 0 HG CYS A 2 3.234 -2.022 -4.735 1.00 0.00 H new ATOM 30 N LYS A 3 0.938 -1.712 -0.057 1.00 0.00 N ATOM 31 CA LYS A 3 0.334 -0.902 0.987 1.00 0.00 C ATOM 32 C LYS A 3 1.310 0.204 1.395 1.00 0.00 C ATOM 33 O LYS A 3 2.498 0.136 1.081 1.00 0.00 O ATOM 34 CB LYS A 3 -0.122 -1.782 2.152 1.00 0.00 C ATOM 35 CG LYS A 3 -1.393 -2.555 1.790 1.00 0.00 C ATOM 36 CD LYS A 3 -1.217 -4.051 2.054 1.00 0.00 C ATOM 37 CE LYS A 3 -1.620 -4.405 3.487 1.00 0.00 C ATOM 38 NZ LYS A 3 -2.331 -5.705 3.519 1.00 0.00 N ATOM 0 H LYS A 3 0.407 -1.752 -0.927 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.567 -0.413 0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.671 -2.482 2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.306 -1.163 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.232 -2.175 2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.635 -2.393 0.740 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.823 -4.622 1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.178 -4.334 1.884 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.733 -4.453 4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.261 -3.623 3.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.598 -5.931 4.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.187 -5.647 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.708 -6.451 3.149 1.00 0.00 H new ATOM 47 N PHE A 4 0.775 1.195 2.092 1.00 0.00 N ATOM 48 CA PHE A 4 1.582 2.313 2.548 1.00 0.00 C ATOM 49 C PHE A 4 2.577 2.745 1.468 1.00 0.00 C ATOM 50 O PHE A 4 3.773 2.477 1.579 1.00 0.00 O ATOM 51 CB PHE A 4 2.358 1.832 3.777 1.00 0.00 C ATOM 52 CG PHE A 4 2.986 0.446 3.612 1.00 0.00 C ATOM 53 CD1 PHE A 4 2.250 -0.668 3.867 1.00 0.00 C ATOM 54 CD2 PHE A 4 4.280 0.330 3.214 1.00 0.00 C ATOM 55 CE1 PHE A 4 2.832 -1.954 3.715 1.00 0.00 C ATOM 56 CE2 PHE A 4 4.864 -0.957 3.062 1.00 0.00 C ATOM 57 CZ PHE A 4 4.127 -2.070 3.316 1.00 0.00 C ATOM 0 H PHE A 4 -0.210 1.247 2.352 1.00 0.00 H new ATOM 0 HA PHE A 4 0.943 3.165 2.778 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.145 2.552 4.002 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.686 1.816 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.222 -0.575 4.185 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.865 1.216 3.013 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.247 -2.839 3.916 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.892 -1.050 2.745 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.570 -3.048 3.201 1.00 0.00 H new ATOM 66 N GLU A 5 2.046 3.409 0.452 1.00 0.00 N ATOM 67 CA GLU A 5 2.872 3.881 -0.646 1.00 0.00 C ATOM 68 C GLU A 5 3.085 5.392 -0.538 1.00 0.00 C ATOM 69 O GLU A 5 3.966 5.947 -1.193 1.00 0.00 O ATOM 70 CB GLU A 5 2.255 3.511 -1.996 1.00 0.00 C ATOM 71 CG GLU A 5 1.529 2.166 -1.916 1.00 0.00 C ATOM 72 CD GLU A 5 1.446 1.505 -3.295 1.00 0.00 C ATOM 73 OE1 GLU A 5 2.447 1.471 -4.026 1.00 0.00 O ATOM 0 H GLU A 5 1.054 3.631 0.366 1.00 0.00 H new ATOM 0 HA GLU A 5 3.843 3.390 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.556 4.288 -2.306 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.035 3.463 -2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.052 1.507 -1.224 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.525 2.314 -1.518 1.00 0.00 H new ATOM 138 N THR A 8 -2.104 6.114 -0.132 1.00 0.00 N ATOM 139 CA THR A 8 -3.068 5.448 0.728 1.00 0.00 C ATOM 140 C THR A 8 -2.723 3.964 0.867 1.00 0.00 C ATOM 141 O THR A 8 -1.904 3.440 0.112 1.00 0.00 O ATOM 142 CB THR A 8 -4.465 5.698 0.156 1.00 0.00 C ATOM 143 OG1 THR A 8 -5.293 5.831 1.307 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.028 4.472 -0.566 1.00 0.00 C ATOM 0 HA THR A 8 -3.040 5.851 1.740 1.00 0.00 H new ATOM 0 HB THR A 8 -4.430 6.542 -0.532 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.217 5.997 1.027 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.021 4.702 -0.953 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.370 4.202 -1.392 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.095 3.638 0.132 1.00 0.00 H new ATOM 152 N PHE A 9 -3.363 3.328 1.837 1.00 0.00 N ATOM 153 CA PHE A 9 -3.136 1.915 2.083 1.00 0.00 C ATOM 154 C PHE A 9 -3.625 1.067 0.909 1.00 0.00 C ATOM 155 O PHE A 9 -4.667 0.418 0.999 1.00 0.00 O ATOM 156 CB PHE A 9 -3.935 1.544 3.335 1.00 0.00 C ATOM 157 CG PHE A 9 -3.841 2.574 4.460 1.00 0.00 C ATOM 158 CD1 PHE A 9 -2.648 2.812 5.069 1.00 0.00 C ATOM 159 CD2 PHE A 9 -4.953 3.252 4.856 1.00 0.00 C ATOM 160 CE1 PHE A 9 -2.562 3.770 6.113 1.00 0.00 C ATOM 161 CE2 PHE A 9 -4.866 4.209 5.903 1.00 0.00 C ATOM 162 CZ PHE A 9 -3.672 4.447 6.509 1.00 0.00 C ATOM 0 H PHE A 9 -4.039 3.766 2.462 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.070 1.727 2.211 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.982 1.415 3.061 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.582 0.582 3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.766 2.272 4.758 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.901 3.063 4.375 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.614 3.961 6.593 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.748 4.747 6.217 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.606 5.174 7.305 1.00 0.00 H new ATOM 171 N LYS A 10 -2.851 1.099 -0.166 1.00 0.00 N ATOM 172 CA LYS A 10 -3.194 0.342 -1.358 1.00 0.00 C ATOM 173 C LYS A 10 -2.188 -0.796 -1.541 1.00 0.00 C ATOM 174 O LYS A 10 -0.981 -0.558 -1.590 1.00 0.00 O ATOM 175 CB LYS A 10 -3.302 1.269 -2.571 1.00 0.00 C ATOM 176 CG LYS A 10 -1.925 1.535 -3.182 1.00 0.00 C ATOM 177 CD LYS A 10 -1.970 2.731 -4.134 1.00 0.00 C ATOM 178 CE LYS A 10 -0.588 3.014 -4.726 1.00 0.00 C ATOM 179 NZ LYS A 10 0.275 1.814 -4.624 1.00 0.00 N ATOM 0 H LYS A 10 -1.987 1.637 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.177 -0.115 -1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.955 0.820 -3.319 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.760 2.212 -2.273 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.202 1.724 -2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.585 0.650 -3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.680 2.534 -4.937 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.328 3.611 -3.601 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.687 3.311 -5.770 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.124 3.849 -4.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.253 2.068 -4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.247 1.448 -3.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.069 1.083 -5.278 1.00 0.00 H new ATOM 191 N SER A 11 -2.719 -2.004 -1.638 1.00 0.00 N ATOM 192 CA SER A 11 -1.881 -3.178 -1.816 1.00 0.00 C ATOM 193 C SER A 11 -1.405 -3.266 -3.266 1.00 0.00 C ATOM 194 O SER A 11 -1.901 -2.547 -4.132 1.00 0.00 O ATOM 195 CB SER A 11 -2.630 -4.453 -1.424 1.00 0.00 C ATOM 196 OG SER A 11 -3.833 -4.617 -2.169 1.00 0.00 O ATOM 0 H SER A 11 -3.720 -2.197 -1.597 1.00 0.00 H new ATOM 0 HA SER A 11 -1.014 -3.082 -1.162 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.984 -5.316 -1.584 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.864 -4.423 -0.360 1.00 0.00 H new ATOM 0 HG SER A 11 -4.280 -5.443 -1.890 1.00 0.00 H new