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= 0.0602 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+ -131:sc= -16.8! (180deg=-22.7!) USER MOD Single : A 11 SER OG : rot 130:sc= -1.01 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 3.659 -3.907 0.934 1.00 0.00 N ATOM 22 CA CYS A 2 3.167 -3.351 -0.314 1.00 0.00 C ATOM 23 C CYS A 2 2.302 -2.133 0.010 1.00 0.00 C ATOM 24 O CYS A 2 2.585 -1.027 -0.447 1.00 0.00 O ATOM 25 CB CYS A 2 2.402 -4.393 -1.133 1.00 0.00 C ATOM 26 SG CYS A 2 1.256 -5.440 -0.167 1.00 0.00 S ATOM 0 HA CYS A 2 4.008 -3.042 -0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.835 -3.879 -1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.122 -5.037 -1.638 1.00 0.00 H new ATOM 0 HG CYS A 2 0.664 -6.282 -0.961 1.00 0.00 H new ATOM 30 N LYS A 3 1.264 -2.376 0.796 1.00 0.00 N ATOM 31 CA LYS A 3 0.355 -1.311 1.186 1.00 0.00 C ATOM 32 C LYS A 3 1.162 -0.058 1.527 1.00 0.00 C ATOM 33 O LYS A 3 2.365 -0.136 1.771 1.00 0.00 O ATOM 34 CB LYS A 3 -0.563 -1.779 2.318 1.00 0.00 C ATOM 35 CG LYS A 3 -1.406 -2.978 1.879 1.00 0.00 C ATOM 36 CD LYS A 3 -2.900 -2.690 2.048 1.00 0.00 C ATOM 37 CE LYS A 3 -3.526 -2.259 0.720 1.00 0.00 C ATOM 38 NZ LYS A 3 -4.135 -3.421 0.034 1.00 0.00 N ATOM 0 H LYS A 3 1.032 -3.295 1.174 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.305 -1.050 0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.035 -2.049 3.188 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.217 -0.962 2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.193 -3.214 0.836 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.132 -3.854 2.467 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.406 -3.580 2.421 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.042 -1.907 2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.284 -1.496 0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.766 -1.809 0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.555 -3.112 -0.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.403 -4.136 -0.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.875 -3.833 0.638 1.00 0.00 H new ATOM 47 N PHE A 4 0.467 1.071 1.535 1.00 0.00 N ATOM 48 CA PHE A 4 1.104 2.340 1.842 1.00 0.00 C ATOM 49 C PHE A 4 2.140 2.705 0.779 1.00 0.00 C ATOM 50 O PHE A 4 3.311 2.347 0.898 1.00 0.00 O ATOM 51 CB PHE A 4 1.810 2.172 3.189 1.00 0.00 C ATOM 52 CG PHE A 4 1.983 3.476 3.969 1.00 0.00 C ATOM 53 CD1 PHE A 4 0.897 4.236 4.271 1.00 0.00 C ATOM 54 CD2 PHE A 4 3.222 3.876 4.359 1.00 0.00 C ATOM 55 CE1 PHE A 4 1.056 5.447 4.996 1.00 0.00 C ATOM 56 CE2 PHE A 4 3.383 5.088 5.082 1.00 0.00 C ATOM 57 CZ PHE A 4 2.296 5.848 5.386 1.00 0.00 C ATOM 0 H PHE A 4 -0.531 1.133 1.334 1.00 0.00 H new ATOM 0 HA PHE A 4 0.357 3.134 1.870 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.243 1.468 3.799 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.791 1.729 3.020 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.087 3.919 3.959 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.085 3.272 4.119 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.193 6.049 5.238 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.368 5.406 5.390 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.418 6.769 5.937 1.00 0.00 H new ATOM 66 N GLU A 5 1.673 3.415 -0.240 1.00 0.00 N ATOM 67 CA GLU A 5 2.545 3.832 -1.324 1.00 0.00 C ATOM 68 C GLU A 5 2.736 5.350 -1.297 1.00 0.00 C ATOM 69 O GLU A 5 3.352 5.918 -2.198 1.00 0.00 O ATOM 70 CB GLU A 5 1.999 3.371 -2.677 1.00 0.00 C ATOM 71 CG GLU A 5 1.025 4.401 -3.253 1.00 0.00 C ATOM 72 CD GLU A 5 0.160 3.781 -4.352 1.00 0.00 C ATOM 73 OE1 GLU A 5 0.498 2.708 -4.878 1.00 0.00 O ATOM 0 H GLU A 5 0.702 3.711 -0.336 1.00 0.00 H new ATOM 0 HA GLU A 5 3.518 3.360 -1.184 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.824 3.216 -3.373 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.494 2.412 -2.562 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.387 4.788 -2.458 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.581 5.247 -3.657 1.00 0.00 H new ATOM 138 N THR A 8 -2.159 6.276 0.626 1.00 0.00 N ATOM 139 CA THR A 8 -2.746 5.477 1.687 1.00 0.00 C ATOM 140 C THR A 8 -2.713 3.993 1.317 1.00 0.00 C ATOM 141 O THR A 8 -2.223 3.625 0.251 1.00 0.00 O ATOM 142 CB THR A 8 -4.157 6.005 1.954 1.00 0.00 C ATOM 143 OG1 THR A 8 -4.231 6.101 3.374 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.242 4.987 1.592 1.00 0.00 C ATOM 0 HA THR A 8 -2.172 5.563 2.610 1.00 0.00 H new ATOM 0 HB THR A 8 -4.314 6.921 1.385 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.114 6.438 3.634 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.224 5.412 1.801 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.171 4.741 0.533 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.105 4.083 2.185 1.00 0.00 H new ATOM 152 N PHE A 9 -3.242 3.178 2.221 1.00 0.00 N ATOM 153 CA PHE A 9 -3.279 1.741 2.003 1.00 0.00 C ATOM 154 C PHE A 9 -3.747 1.415 0.583 1.00 0.00 C ATOM 155 O PHE A 9 -4.945 1.397 0.309 1.00 0.00 O ATOM 156 CB PHE A 9 -4.280 1.165 3.004 1.00 0.00 C ATOM 157 CG PHE A 9 -4.053 1.617 4.447 1.00 0.00 C ATOM 158 CD1 PHE A 9 -3.115 0.998 5.214 1.00 0.00 C ATOM 159 CD2 PHE A 9 -4.784 2.641 4.962 1.00 0.00 C ATOM 160 CE1 PHE A 9 -2.903 1.419 6.553 1.00 0.00 C ATOM 161 CE2 PHE A 9 -4.573 3.063 6.301 1.00 0.00 C ATOM 162 CZ PHE A 9 -3.636 2.444 7.068 1.00 0.00 C ATOM 0 H PHE A 9 -3.648 3.486 3.105 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.283 1.317 2.134 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.287 1.451 2.700 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.232 0.077 2.964 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.532 0.187 4.804 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.526 3.134 4.352 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.160 0.926 7.163 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.156 3.875 6.710 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.473 2.766 8.086 1.00 0.00 H new ATOM 171 N LYS A 10 -2.775 1.163 -0.283 1.00 0.00 N ATOM 172 CA LYS A 10 -3.074 0.838 -1.666 1.00 0.00 C ATOM 173 C LYS A 10 -1.852 0.169 -2.302 1.00 0.00 C ATOM 174 O LYS A 10 -0.890 0.844 -2.663 1.00 0.00 O ATOM 175 CB LYS A 10 -3.556 2.080 -2.418 1.00 0.00 C ATOM 176 CG LYS A 10 -2.379 2.987 -2.790 1.00 0.00 C ATOM 177 CD LYS A 10 -2.862 4.397 -3.136 1.00 0.00 C ATOM 178 CE LYS A 10 -2.715 4.675 -4.632 1.00 0.00 C ATOM 179 NZ LYS A 10 -1.322 5.059 -4.954 1.00 0.00 N ATOM 0 H LYS A 10 -1.781 1.178 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.896 0.124 -1.721 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.088 1.779 -3.321 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.264 2.632 -1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.674 3.034 -1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.843 2.564 -3.639 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.906 4.510 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.290 5.131 -2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.995 3.789 -5.202 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.396 5.473 -4.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.325 5.922 -5.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.798 5.235 -4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.863 4.289 -5.482 1.00 0.00 H new ATOM 191 N SER A 11 -1.934 -1.147 -2.421 1.00 0.00 N ATOM 192 CA SER A 11 -0.847 -1.914 -3.006 1.00 0.00 C ATOM 193 C SER A 11 -1.265 -3.377 -3.165 1.00 0.00 C ATOM 194 O SER A 11 -2.388 -3.745 -2.827 1.00 0.00 O ATOM 195 CB SER A 11 0.421 -1.812 -2.157 1.00 0.00 C ATOM 196 OG SER A 11 1.604 -1.951 -2.941 1.00 0.00 O ATOM 0 H SER A 11 -2.736 -1.702 -2.123 1.00 0.00 H new ATOM 0 HA SER A 11 -0.626 -1.497 -3.989 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.437 -0.850 -1.644 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.404 -2.583 -1.387 1.00 0.00 H new ATOM 0 HG SER A 11 2.219 -1.216 -2.738 1.00 0.00 H new