USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 303 SER OG : rot 180:sc= 0 USER MOD Single : A 305 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 TYR OH : rot 180:sc= 0 USER MOD Single : A 307 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ 155:sc= -0.0566 (180deg=-0.713) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -2.067 -0.009 -10.659 1.00 25.00 N ATOM 102 CA SER A 303 -3.181 0.196 -11.602 1.00 25.00 C ATOM 103 C SER A 303 -4.157 -0.976 -11.660 1.00 25.00 C ATOM 104 O SER A 303 -5.354 -0.767 -11.793 1.00 25.00 O ATOM 105 CB SER A 303 -2.599 0.412 -12.989 1.00 25.00 C ATOM 106 OG SER A 303 -3.568 0.219 -14.002 1.00 25.00 O ATOM 0 HA SER A 303 -3.745 1.060 -11.251 1.00 25.00 H new ATOM 0 HB2 SER A 303 -2.195 1.422 -13.060 1.00 25.00 H new ATOM 0 HB3 SER A 303 -1.768 -0.276 -13.145 1.00 25.00 H new ATOM 0 HG SER A 303 -3.158 0.368 -14.880 1.00 25.00 H new ATOM 112 N GLY A 304 -3.649 -2.197 -11.543 1.00 25.00 N ATOM 113 CA GLY A 304 -4.519 -3.359 -11.379 1.00 25.00 C ATOM 114 C GLY A 304 -4.561 -4.491 -12.389 1.00 25.00 C ATOM 115 O GLY A 304 -4.890 -5.616 -12.015 1.00 25.00 O ATOM 0 H GLY A 304 -2.651 -2.409 -11.558 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -4.265 -3.807 -10.418 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.537 -2.978 -11.294 1.00 25.00 H new ATOM 119 N LYS A 305 -4.189 -4.262 -13.643 1.00 25.00 N ATOM 120 CA LYS A 305 -4.148 -5.368 -14.628 1.00 25.00 C ATOM 121 C LYS A 305 -3.094 -6.376 -14.180 1.00 25.00 C ATOM 122 O LYS A 305 -3.120 -7.558 -14.502 1.00 25.00 O ATOM 123 CB LYS A 305 -3.734 -4.870 -16.021 1.00 25.00 C ATOM 124 CG LYS A 305 -4.526 -3.695 -16.586 1.00 25.00 C ATOM 125 CD LYS A 305 -4.084 -3.431 -17.971 1.00 25.00 C ATOM 126 CE LYS A 305 -2.787 -2.762 -17.747 1.00 25.00 C ATOM 127 NZ LYS A 305 -2.141 -2.183 -18.986 1.00 25.00 N ATOM 0 H LYS A 305 -3.915 -3.350 -14.008 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.145 -5.806 -14.683 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -2.682 -4.586 -15.983 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -3.814 -5.703 -16.719 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -5.593 -3.918 -16.569 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -4.376 -2.809 -15.969 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -3.977 -4.349 -18.549 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -4.785 -2.795 -18.511 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -2.930 -1.960 -17.022 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -2.099 -3.479 -17.298 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -1.238 -1.735 -18.730 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -1.968 -2.943 -19.675 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -2.773 -1.472 -19.407 1.00 25.00 H new ATOM 141 N TYR A 306 -2.166 -5.820 -13.430 1.00 25.00 N ATOM 142 CA TYR A 306 -0.934 -6.424 -12.978 1.00 25.00 C ATOM 143 C TYR A 306 -1.088 -7.753 -12.257 1.00 25.00 C ATOM 144 O TYR A 306 -0.176 -8.552 -12.299 1.00 25.00 O ATOM 145 CB TYR A 306 -0.200 -5.375 -12.125 1.00 25.00 C ATOM 146 CG TYR A 306 0.162 -4.131 -12.947 1.00 25.00 C ATOM 147 CD1 TYR A 306 -0.836 -3.258 -13.445 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.497 -3.828 -13.239 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.517 -2.163 -14.237 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.837 -2.712 -14.042 1.00 25.00 C ATOM 151 CZ TYR A 306 0.826 -1.887 -14.539 1.00 25.00 C ATOM 152 OH TYR A 306 1.160 -0.804 -15.310 1.00 25.00 O ATOM 0 H TYR A 306 -2.263 -4.861 -13.096 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.349 -6.700 -13.855 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.829 -5.085 -11.283 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.707 -5.814 -11.709 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -1.871 -3.449 -13.203 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.282 -4.457 -12.845 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.300 -1.525 -14.620 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.872 -2.500 -14.268 1.00 25.00 H new ATOM 0 HH TYR A 306 2.133 -0.766 -15.416 1.00 25.00 H new ATOM 162 N LYS A 307 -2.230 -8.023 -11.635 1.00 25.00 N ATOM 163 CA LYS A 307 -2.461 -9.338 -11.061 1.00 25.00 C ATOM 164 C LYS A 307 -2.294 -10.450 -12.096 1.00 25.00 C ATOM 165 O LYS A 307 -1.614 -11.419 -11.841 1.00 25.00 O ATOM 166 CB LYS A 307 -3.850 -9.392 -10.440 1.00 25.00 C ATOM 167 CG LYS A 307 -3.999 -10.439 -9.361 1.00 25.00 C ATOM 168 CD LYS A 307 -3.238 -10.082 -8.152 1.00 25.00 C ATOM 169 CE LYS A 307 -3.222 -11.355 -7.380 1.00 25.00 C ATOM 170 NZ LYS A 307 -2.107 -11.478 -6.372 1.00 25.00 N ATOM 0 H LYS A 307 -2.996 -7.360 -11.518 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.711 -9.503 -10.287 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -4.087 -8.415 -10.019 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.581 -9.587 -11.225 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -5.053 -10.554 -9.108 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.655 -11.402 -9.737 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -2.230 -9.744 -8.394 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -3.719 -9.278 -7.595 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -4.174 -11.458 -6.860 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -3.150 -12.186 -8.081 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -2.178 -12.394 -5.886 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -1.190 -11.415 -6.859 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -2.183 -10.710 -5.675 1.00 25.00 H new ATOM 184 N LYS A 308 -2.925 -10.311 -13.254 1.00 25.00 N ATOM 185 CA LYS A 308 -2.740 -11.280 -14.341 1.00 25.00 C ATOM 186 C LYS A 308 -1.514 -10.985 -15.206 1.00 25.00 C ATOM 187 O LYS A 308 -0.939 -11.888 -15.780 1.00 25.00 O ATOM 188 CB LYS A 308 -3.984 -11.368 -15.226 1.00 25.00 C ATOM 189 CG LYS A 308 -5.103 -12.174 -14.575 1.00 25.00 C ATOM 190 CD LYS A 308 -6.135 -11.268 -13.943 1.00 25.00 C ATOM 191 CE LYS A 308 -6.827 -10.477 -15.032 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.893 -9.560 -14.495 1.00 25.00 N ATOM 0 H LYS A 308 -3.565 -9.547 -13.470 1.00 25.00 H new ATOM 0 HA LYS A 308 -2.574 -12.241 -13.853 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -4.343 -10.362 -15.444 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.717 -11.825 -16.179 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -5.581 -12.807 -15.323 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -4.684 -12.836 -13.817 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -6.863 -11.857 -13.385 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.659 -10.593 -13.232 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -6.087 -9.889 -15.574 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -7.274 -11.166 -15.748 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -8.335 -9.043 -15.282 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -8.616 -10.120 -14.000 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.466 -8.882 -13.832 1.00 25.00 H new ATOM 206 N VAL A 309 -1.149 -9.714 -15.312 1.00 25.00 N ATOM 207 CA VAL A 309 -0.058 -9.301 -16.206 1.00 25.00 C ATOM 208 C VAL A 309 1.342 -9.417 -15.598 1.00 25.00 C ATOM 209 O VAL A 309 2.173 -10.140 -16.103 1.00 25.00 O ATOM 210 CB VAL A 309 -0.286 -7.804 -16.655 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.873 -7.255 -17.489 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.588 -7.671 -17.460 1.00 25.00 C ATOM 0 H VAL A 309 -1.585 -8.950 -14.796 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.091 -9.992 -17.049 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.350 -7.217 -15.739 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.662 -6.223 -17.770 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.792 -7.292 -16.904 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.992 -7.859 -18.389 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -1.726 -6.632 -17.760 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.533 -8.300 -18.348 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.430 -7.986 -16.844 1.00 25.00 H new ATOM 222 N GLU A 310 1.618 -8.701 -14.522 1.00 25.00 N ATOM 223 CA GLU A 310 2.977 -8.603 -14.010 1.00 25.00 C ATOM 224 C GLU A 310 3.404 -9.761 -13.131 1.00 25.00 C ATOM 225 O GLU A 310 4.581 -10.033 -12.996 1.00 25.00 O ATOM 226 CB GLU A 310 3.114 -7.297 -13.246 1.00 25.00 C ATOM 227 CG GLU A 310 4.472 -6.675 -13.399 1.00 25.00 C ATOM 228 CD GLU A 310 4.535 -5.284 -12.813 1.00 25.00 C ATOM 229 OE1 GLU A 310 4.248 -5.120 -11.603 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.863 -4.335 -13.559 1.00 25.00 O ATOM 0 H GLU A 310 0.923 -8.180 -13.987 1.00 25.00 H new ATOM 0 HA GLU A 310 3.641 -8.636 -14.874 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.356 -6.596 -13.595 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.919 -7.477 -12.189 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.215 -7.306 -12.912 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.733 -6.634 -14.456 1.00 25.00 H new ATOM 237 N ILE A 311 2.440 -10.452 -12.541 1.00 25.00 N ATOM 238 CA ILE A 311 2.746 -11.629 -11.721 1.00 25.00 C ATOM 239 C ILE A 311 3.166 -12.762 -12.671 1.00 25.00 C ATOM 240 O ILE A 311 3.788 -13.737 -12.260 1.00 25.00 O ATOM 241 CB ILE A 311 1.510 -12.050 -10.843 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.055 -10.878 -9.936 1.00 25.00 C ATOM 243 CG2 ILE A 311 1.818 -13.293 -9.962 1.00 25.00 C ATOM 244 CD1 ILE A 311 2.106 -10.357 -8.918 1.00 25.00 C ATOM 0 H ILE A 311 1.448 -10.227 -12.609 1.00 25.00 H new ATOM 0 HA ILE A 311 3.555 -11.402 -11.026 1.00 25.00 H new ATOM 0 HB ILE A 311 0.708 -12.310 -11.533 1.00 25.00 H new ATOM 0 HG12 ILE A 311 0.753 -10.047 -10.574 1.00 25.00 H new ATOM 0 HG13 ILE A 311 0.170 -11.194 -9.384 1.00 25.00 H new ATOM 0 HG21 ILE A 311 0.937 -13.549 -9.373 1.00 25.00 H new ATOM 0 HG22 ILE A 311 2.084 -14.135 -10.601 1.00 25.00 H new ATOM 0 HG23 ILE A 311 2.649 -13.068 -9.294 1.00 25.00 H new ATOM 0 HD11 ILE A 311 1.677 -9.539 -8.339 1.00 25.00 H new ATOM 0 HD12 ILE A 311 2.393 -11.165 -8.246 1.00 25.00 H new ATOM 0 HD13 ILE A 311 2.986 -10.001 -9.454 1.00 25.00 H new ATOM 256 N LYS A 312 2.828 -12.614 -13.948 1.00 25.00 N ATOM 257 CA LYS A 312 3.187 -13.614 -14.948 1.00 25.00 C ATOM 258 C LYS A 312 4.328 -13.196 -15.851 1.00 25.00 C ATOM 259 O LYS A 312 5.336 -13.855 -15.882 1.00 25.00 O ATOM 260 CB LYS A 312 2.007 -13.947 -15.851 1.00 25.00 C ATOM 261 CG LYS A 312 0.898 -14.742 -15.202 1.00 25.00 C ATOM 262 CD LYS A 312 0.239 -15.697 -16.219 1.00 25.00 C ATOM 263 CE LYS A 312 -0.336 -14.977 -17.461 1.00 25.00 C ATOM 264 NZ LYS A 312 0.626 -14.979 -18.633 1.00 25.00 N ATOM 0 H LYS A 312 2.309 -11.816 -14.314 1.00 25.00 H new ATOM 0 HA LYS A 312 3.498 -14.478 -14.361 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.588 -13.015 -16.232 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.376 -14.506 -16.711 1.00 25.00 H new ATOM 0 HG2 LYS A 312 1.297 -15.315 -14.365 1.00 25.00 H new ATOM 0 HG3 LYS A 312 0.148 -14.063 -14.795 1.00 25.00 H new ATOM 0 HD2 LYS A 312 0.975 -16.432 -16.544 1.00 25.00 H new ATOM 0 HD3 LYS A 312 -0.562 -16.245 -15.724 1.00 25.00 H new ATOM 0 HE2 LYS A 312 -1.266 -15.461 -17.759 1.00 25.00 H new ATOM 0 HE3 LYS A 312 -0.581 -13.948 -17.199 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 0.092 -14.889 -19.521 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 1.285 -14.180 -18.543 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 1.162 -15.870 -18.641 1.00 25.00 H new ATOM 278 N GLU A 313 4.165 -12.116 -16.599 1.00 25.00 N ATOM 279 CA GLU A 313 5.143 -11.740 -17.628 1.00 25.00 C ATOM 280 C GLU A 313 6.527 -11.443 -17.093 1.00 25.00 C ATOM 281 O GLU A 313 7.507 -11.462 -17.837 1.00 25.00 O ATOM 282 CB GLU A 313 4.656 -10.540 -18.431 1.00 25.00 C ATOM 283 CG GLU A 313 3.301 -10.760 -19.143 1.00 25.00 C ATOM 284 CD GLU A 313 2.688 -9.470 -19.687 1.00 25.00 C ATOM 285 OE1 GLU A 313 3.349 -8.405 -19.649 1.00 25.00 O ATOM 286 OE2 GLU A 313 1.518 -9.520 -20.144 1.00 25.00 O ATOM 0 H GLU A 313 3.370 -11.481 -16.519 1.00 25.00 H new ATOM 0 HA GLU A 313 5.229 -12.620 -18.266 1.00 25.00 H new ATOM 0 HB2 GLU A 313 4.568 -9.682 -17.764 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.409 -10.287 -19.178 1.00 25.00 H new ATOM 0 HG2 GLU A 313 3.440 -11.463 -19.965 1.00 25.00 H new ATOM 0 HG3 GLU A 313 2.602 -11.220 -18.445 1.00 25.00 H new ATOM 293 N LEU A 314 6.636 -11.212 -15.799 1.00 25.00 N ATOM 294 CA LEU A 314 7.842 -11.091 -15.174 1.00 25.00 C ATOM 295 C LEU A 314 7.718 -12.346 -14.380 1.00 25.00 C ATOM 296 O LEU A 314 6.862 -12.560 -13.533 1.00 25.00 O ATOM 297 CB LEU A 314 7.917 -10.000 -14.220 1.00 25.00 C ATOM 298 CG LEU A 314 8.629 -8.693 -14.600 1.00 25.00 C ATOM 299 CD1 LEU A 314 7.886 -7.962 -15.722 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.729 -7.787 -13.371 1.00 25.00 C ATOM 0 H LEU A 314 5.835 -11.108 -15.177 1.00 25.00 H new ATOM 0 HA LEU A 314 8.684 -10.926 -15.847 1.00 25.00 H new ATOM 0 HB2 LEU A 314 6.895 -9.743 -13.941 1.00 25.00 H new ATOM 0 HB3 LEU A 314 8.404 -10.386 -13.325 1.00 25.00 H new ATOM 0 HG LEU A 314 9.628 -8.940 -14.960 1.00 25.00 H new ATOM 0 HD11 LEU A 314 8.414 -7.041 -15.968 1.00 25.00 H new ATOM 0 HD12 LEU A 314 7.839 -8.601 -16.604 1.00 25.00 H new ATOM 0 HD13 LEU A 314 6.875 -7.723 -15.393 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.234 -6.860 -13.642 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.728 -7.560 -13.004 1.00 25.00 H new ATOM 0 HD23 LEU A 314 9.296 -8.294 -12.590 1.00 25.00 H new