USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.387 F(o=-3.7!,f=-0.39) USER MOD Single : A 17 SER OG : rot 61:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -159:sc= -0.226 (180deg=-0.919) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -7.241 3.441 3.663 1.00 0.00 N ATOM 82 CA ILE A 6 -7.586 4.857 3.603 1.00 0.00 C ATOM 83 C ILE A 6 -6.601 5.623 2.729 1.00 0.00 C ATOM 84 O ILE A 6 -6.302 6.791 2.981 1.00 0.00 O ATOM 85 CB ILE A 6 -7.601 5.490 5.006 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.734 4.675 5.968 1.00 0.00 C ATOM 87 CG2 ILE A 6 -9.026 5.610 5.523 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.685 5.241 7.373 1.00 0.00 C ATOM 0 HA ILE A 6 -8.584 4.922 3.170 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.182 6.494 4.940 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.115 3.654 6.010 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.720 4.621 5.572 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.016 6.060 6.516 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.607 6.237 4.847 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.478 4.620 5.578 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.052 4.611 7.997 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.276 6.251 7.344 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.692 5.269 7.789 1.00 0.00 H new ATOM 100 N CYS A 7 -6.108 4.949 1.701 1.00 0.00 N ATOM 101 CA CYS A 7 -5.157 5.542 0.765 1.00 0.00 C ATOM 102 C CYS A 7 -3.875 5.996 1.458 1.00 0.00 C ATOM 103 O CYS A 7 -3.198 6.910 0.983 1.00 0.00 O ATOM 104 CB CYS A 7 -5.792 6.718 0.017 1.00 0.00 C ATOM 105 SG CYS A 7 -7.010 6.245 -1.261 1.00 0.00 S ATOM 0 H CYS A 7 -6.352 3.981 1.490 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.890 4.764 0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.281 7.370 0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.000 7.301 -0.454 1.00 0.00 H new ATOM 0 HG CYS A 7 -7.484 7.316 -1.827 1.00 0.00 H new ATOM 110 N ILE A 8 -3.531 5.351 2.567 1.00 0.00 N ATOM 111 CA ILE A 8 -2.313 5.697 3.295 1.00 0.00 C ATOM 112 C ILE A 8 -1.080 5.481 2.423 1.00 0.00 C ATOM 113 O ILE A 8 -1.012 4.526 1.647 1.00 0.00 O ATOM 114 CB ILE A 8 -2.149 4.868 4.588 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.798 3.412 4.262 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.415 4.930 5.419 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.630 2.536 5.487 1.00 0.00 C ATOM 0 H ILE A 8 -4.072 4.592 2.980 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.406 6.749 3.563 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.329 5.296 5.165 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.581 2.992 3.630 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.875 3.391 3.682 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.284 4.341 6.327 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.625 5.966 5.686 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.248 4.528 4.843 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.383 1.521 5.177 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.827 2.931 6.109 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.559 2.525 6.057 1.00 0.00 H new ATOM 129 N PHE A 9 -0.101 6.366 2.564 1.00 0.00 N ATOM 130 CA PHE A 9 1.135 6.252 1.802 1.00 0.00 C ATOM 131 C PHE A 9 1.916 5.029 2.266 1.00 0.00 C ATOM 132 O PHE A 9 2.212 4.888 3.454 1.00 0.00 O ATOM 133 CB PHE A 9 1.983 7.517 1.972 1.00 0.00 C ATOM 134 CG PHE A 9 3.298 7.476 1.244 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.365 7.081 -0.086 1.00 0.00 C ATOM 136 CD2 PHE A 9 4.471 7.834 1.890 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.576 7.047 -0.752 1.00 0.00 C ATOM 138 CE2 PHE A 9 5.682 7.801 1.229 1.00 0.00 C ATOM 139 CZ PHE A 9 5.735 7.407 -0.094 1.00 0.00 C ATOM 0 H PHE A 9 -0.139 7.166 3.195 1.00 0.00 H new ATOM 0 HA PHE A 9 0.890 6.138 0.746 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.411 8.375 1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.172 7.675 3.034 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.461 6.797 -0.605 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.437 8.143 2.924 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.615 6.739 -1.786 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.588 8.083 1.746 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.682 7.381 -0.613 1.00 0.00 H new ATOM 149 N CYS A 10 2.243 4.141 1.333 1.00 0.00 N ATOM 150 CA CYS A 10 2.983 2.932 1.665 1.00 0.00 C ATOM 151 C CYS A 10 4.245 2.806 0.823 1.00 0.00 C ATOM 152 O CYS A 10 4.179 2.617 -0.391 1.00 0.00 O ATOM 153 CB CYS A 10 2.099 1.699 1.461 1.00 0.00 C ATOM 154 SG CYS A 10 0.884 1.398 2.784 1.00 0.00 S ATOM 0 H CYS A 10 2.008 4.236 0.345 1.00 0.00 H new ATOM 0 HA CYS A 10 3.277 2.998 2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.566 1.804 0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.740 0.822 1.370 1.00 0.00 H new ATOM 159 N CYS A 11 5.398 2.896 1.474 1.00 0.00 N ATOM 160 CA CYS A 11 6.670 2.778 0.775 1.00 0.00 C ATOM 161 C CYS A 11 7.639 1.896 1.552 1.00 0.00 C ATOM 162 O CYS A 11 8.116 2.277 2.621 1.00 0.00 O ATOM 163 CB CYS A 11 7.292 4.159 0.553 1.00 0.00 C ATOM 164 SG CYS A 11 8.838 4.124 -0.414 1.00 0.00 S ATOM 0 H CYS A 11 5.478 3.049 2.479 1.00 0.00 H new ATOM 0 HA CYS A 11 6.477 2.315 -0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.569 4.795 0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.491 4.618 1.522 1.00 0.00 H new ATOM 169 N GLY A 12 7.943 0.725 1.001 1.00 0.00 N ATOM 170 CA GLY A 12 8.873 -0.172 1.655 1.00 0.00 C ATOM 171 C GLY A 12 10.283 0.377 1.611 1.00 0.00 C ATOM 172 O GLY A 12 10.759 0.789 0.544 1.00 0.00 O ATOM 0 H GLY A 12 7.563 0.384 0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.570 -0.322 2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.844 -1.148 1.170 1.00 0.00 H new ATOM 176 N CYS A 13 10.929 0.405 2.777 1.00 0.00 N ATOM 177 CA CYS A 13 12.285 0.934 2.919 1.00 0.00 C ATOM 178 C CYS A 13 13.329 0.086 2.248 1.00 0.00 C ATOM 179 O CYS A 13 14.237 0.585 1.583 1.00 0.00 O ATOM 180 CB CYS A 13 12.691 0.980 4.403 1.00 0.00 C ATOM 181 SG CYS A 13 13.028 -0.673 5.164 1.00 0.00 S ATOM 0 H CYS A 13 10.527 0.062 3.649 1.00 0.00 H new ATOM 0 HA CYS A 13 12.251 1.920 2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 13 13.582 1.599 4.503 1.00 0.00 H new ATOM 0 HB3 CYS A 13 11.898 1.470 4.968 1.00 0.00 H new ATOM 186 N CYS A 14 13.270 -1.181 2.569 1.00 0.00 N ATOM 187 CA CYS A 14 14.282 -2.101 2.157 1.00 0.00 C ATOM 188 C CYS A 14 13.750 -3.261 1.323 1.00 0.00 C ATOM 189 O CYS A 14 14.137 -3.416 0.165 1.00 0.00 O ATOM 190 CB CYS A 14 14.915 -2.551 3.462 1.00 0.00 C ATOM 191 SG CYS A 14 15.001 -1.179 4.694 1.00 0.00 S ATOM 0 H CYS A 14 12.520 -1.596 3.121 1.00 0.00 H new ATOM 0 HA CYS A 14 15.001 -1.637 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 14 14.339 -3.378 3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 14 15.919 -2.928 3.268 1.00 0.00 H new ATOM 196 N HIS A 15 12.862 -4.070 1.890 1.00 0.00 N ATOM 197 CA HIS A 15 12.308 -5.186 1.138 1.00 0.00 C ATOM 198 C HIS A 15 11.539 -4.635 -0.055 1.00 0.00 C ATOM 199 O HIS A 15 11.909 -4.859 -1.208 1.00 0.00 O ATOM 200 CB HIS A 15 11.392 -6.042 2.015 1.00 0.00 C ATOM 201 CG HIS A 15 11.035 -7.355 1.391 1.00 0.00 C ATOM 202 ND1 HIS A 15 9.837 -7.873 1.036 1.00 0.00 N flip ATOM 203 CD2 HIS A 15 11.977 -8.307 1.056 1.00 0.00 C flip ATOM 204 CE1 HIS A 15 10.074 -9.114 0.497 1.00 0.00 C flip ATOM 205 NE2 HIS A 15 11.372 -9.352 0.521 1.00 0.00 N flip ATOM 0 H HIS A 15 12.517 -3.977 2.846 1.00 0.00 H new ATOM 0 HA HIS A 15 13.121 -5.826 0.794 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.882 -6.223 2.972 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.478 -5.487 2.225 1.00 0.00 H new ATOM 0 HD2 HIS A 15 13.042 -8.212 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.320 -9.786 0.115 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.830 -10.199 0.184 1.00 0.00 H new ATOM 214 N ARG A 16 10.497 -3.869 0.240 1.00 0.00 N ATOM 215 CA ARG A 16 9.698 -3.224 -0.792 1.00 0.00 C ATOM 216 C ARG A 16 10.245 -1.838 -1.085 1.00 0.00 C ATOM 217 O ARG A 16 9.547 -0.865 -0.863 1.00 0.00 O ATOM 218 CB ARG A 16 8.234 -3.093 -0.372 1.00 0.00 C ATOM 219 CG ARG A 16 7.387 -4.306 -0.685 1.00 0.00 C ATOM 220 CD ARG A 16 7.536 -5.390 0.369 1.00 0.00 C ATOM 221 NE ARG A 16 6.675 -6.537 0.094 1.00 0.00 N ATOM 222 CZ ARG A 16 6.485 -7.542 0.945 1.00 0.00 C ATOM 223 NH1 ARG A 16 7.061 -7.523 2.141 1.00 0.00 N ATOM 224 NH2 ARG A 16 5.708 -8.560 0.605 1.00 0.00 N ATOM 0 H ARG A 16 10.184 -3.679 1.192 1.00 0.00 H new ATOM 0 HA ARG A 16 9.753 -3.850 -1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.191 -2.901 0.700 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.802 -2.224 -0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.340 -4.009 -0.755 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.671 -4.705 -1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.575 -5.717 0.409 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.293 -4.980 1.349 1.00 0.00 H new ATOM 0 HE ARG A 16 6.191 -6.570 -0.803 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.652 -6.736 2.410 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.913 -8.295 2.791 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.256 -8.573 -0.309 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.562 -9.330 1.257 1.00 0.00 H new ATOM 238 N SER A 17 11.489 -1.757 -1.560 1.00 0.00 N ATOM 239 CA SER A 17 12.130 -0.468 -1.865 1.00 0.00 C ATOM 240 C SER A 17 11.374 0.286 -2.955 1.00 0.00 C ATOM 241 O SER A 17 11.922 0.584 -4.018 1.00 0.00 O ATOM 242 CB SER A 17 13.582 -0.686 -2.295 1.00 0.00 C ATOM 243 OG SER A 17 14.338 -1.289 -1.260 1.00 0.00 O ATOM 0 H SER A 17 12.078 -2.569 -1.744 1.00 0.00 H new ATOM 0 HA SER A 17 12.109 0.136 -0.958 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.610 -1.316 -3.184 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.031 0.269 -2.567 1.00 0.00 H new ATOM 0 HG SER A 17 13.956 -2.165 -1.044 1.00 0.00 H new ATOM 249 N LYS A 18 10.112 0.582 -2.686 1.00 0.00 N ATOM 250 CA LYS A 18 9.264 1.290 -3.639 1.00 0.00 C ATOM 251 C LYS A 18 8.211 2.140 -2.932 1.00 0.00 C ATOM 252 O LYS A 18 7.564 1.682 -1.990 1.00 0.00 O ATOM 253 CB LYS A 18 8.590 0.286 -4.575 1.00 0.00 C ATOM 254 CG LYS A 18 7.974 -0.896 -3.844 1.00 0.00 C ATOM 255 CD LYS A 18 7.319 -1.879 -4.802 1.00 0.00 C ATOM 256 CE LYS A 18 8.298 -2.389 -5.849 1.00 0.00 C ATOM 257 NZ LYS A 18 7.647 -3.329 -6.803 1.00 0.00 N ATOM 0 H LYS A 18 9.648 0.342 -1.810 1.00 0.00 H new ATOM 0 HA LYS A 18 9.896 1.963 -4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.814 0.796 -5.146 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.324 -0.081 -5.292 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.745 -1.409 -3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.232 -0.535 -3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.918 -2.722 -4.239 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.476 -1.396 -5.297 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.715 -1.545 -6.398 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.130 -2.891 -5.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.346 -3.655 -7.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.271 -4.147 -6.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.869 -2.843 -7.293 1.00 0.00 H new ATOM 271 N CYS A 19 8.029 3.371 -3.403 1.00 0.00 N ATOM 272 CA CYS A 19 7.034 4.271 -2.825 1.00 0.00 C ATOM 273 C CYS A 19 5.758 4.275 -3.661 1.00 0.00 C ATOM 274 O CYS A 19 5.810 4.332 -4.889 1.00 0.00 O ATOM 275 CB CYS A 19 7.591 5.690 -2.708 1.00 0.00 C ATOM 276 SG CYS A 19 8.844 5.901 -1.401 1.00 0.00 S ATOM 0 H CYS A 19 8.556 3.768 -4.181 1.00 0.00 H new ATOM 0 HA CYS A 19 6.793 3.908 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.029 5.975 -3.664 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.766 6.377 -2.518 1.00 0.00 H new ATOM 281 N GLY A 20 4.612 4.210 -2.987 1.00 0.00 N ATOM 282 CA GLY A 20 3.339 4.204 -3.685 1.00 0.00 C ATOM 283 C GLY A 20 2.156 4.052 -2.747 1.00 0.00 C ATOM 284 O GLY A 20 2.237 3.349 -1.740 1.00 0.00 O ATOM 0 H GLY A 20 4.543 4.161 -1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.234 5.131 -4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.330 3.389 -4.409 1.00 0.00 H new ATOM 288 N MET A 21 1.053 4.713 -3.077 1.00 0.00 N ATOM 289 CA MET A 21 -0.147 4.640 -2.254 1.00 0.00 C ATOM 290 C MET A 21 -0.706 3.222 -2.240 1.00 0.00 C ATOM 291 O MET A 21 -1.003 2.651 -3.290 1.00 0.00 O ATOM 292 CB MET A 21 -1.209 5.612 -2.771 1.00 0.00 C ATOM 293 CG MET A 21 -0.762 7.064 -2.766 1.00 0.00 C ATOM 294 SD MET A 21 -2.043 8.185 -3.361 1.00 0.00 S ATOM 295 CE MET A 21 -2.344 7.515 -4.995 1.00 0.00 C ATOM 0 H MET A 21 0.965 5.303 -3.905 1.00 0.00 H new ATOM 0 HA MET A 21 0.123 4.919 -1.236 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.484 5.329 -3.787 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.106 5.515 -2.159 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.476 7.349 -1.753 1.00 0.00 H new ATOM 0 HG3 MET A 21 0.126 7.169 -3.389 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.809 8.277 -5.621 1.00 0.00 H new ATOM 0 HE2 MET A 21 -1.399 7.206 -5.441 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.008 6.654 -4.918 1.00 0.00 H new ATOM 305 N CYS A 22 -0.850 2.659 -1.044 1.00 0.00 N ATOM 306 CA CYS A 22 -1.378 1.306 -0.892 1.00 0.00 C ATOM 307 C CYS A 22 -2.897 1.331 -0.759 1.00 0.00 C ATOM 308 O CYS A 22 -3.467 0.616 0.065 1.00 0.00 O ATOM 309 CB CYS A 22 -0.755 0.639 0.336 1.00 0.00 C ATOM 310 SG CYS A 22 -0.908 1.625 1.856 1.00 0.00 S ATOM 0 H CYS A 22 -0.609 3.118 -0.166 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.121 0.732 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.229 -0.330 0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.300 0.450 0.140 1.00 0.00 H new