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 Set 1.1: A 303 SER OG : rot 20:sc= 0.795 USER MOD Set 1.2: A 306 TYR OH : rot 180:sc= 0 USER MOD Single : A 305 LYS NZ :NH3+ 180:sc= 0 (180deg=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+ 167:sc= -0.0473 (180deg=-0.179) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -2.549 0.401 -11.835 1.00 25.00 N ATOM 102 CA SER A 303 -3.795 0.250 -12.597 1.00 25.00 C ATOM 103 C SER A 303 -4.592 -0.987 -12.186 1.00 25.00 C ATOM 104 O SER A 303 -5.812 -0.988 -12.231 1.00 25.00 O ATOM 105 CB SER A 303 -3.474 0.107 -14.067 1.00 25.00 C ATOM 106 OG SER A 303 -2.201 0.652 -14.364 1.00 25.00 O ATOM 0 HA SER A 303 -4.393 1.138 -12.392 1.00 25.00 H new ATOM 0 HB2 SER A 303 -3.497 -0.946 -14.347 1.00 25.00 H new ATOM 0 HB3 SER A 303 -4.237 0.611 -14.660 1.00 25.00 H new ATOM 0 HG SER A 303 -1.673 0.718 -13.541 1.00 25.00 H new ATOM 112 N GLY A 304 -3.883 -2.032 -11.776 1.00 25.00 N ATOM 113 CA GLY A 304 -4.535 -3.198 -11.184 1.00 25.00 C ATOM 114 C GLY A 304 -4.596 -4.510 -11.945 1.00 25.00 C ATOM 115 O GLY A 304 -4.679 -5.573 -11.330 1.00 25.00 O ATOM 0 H GLY A 304 -2.867 -2.098 -11.841 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -4.038 -3.398 -10.235 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.561 -2.911 -10.952 1.00 25.00 H new ATOM 119 N LYS A 305 -4.532 -4.472 -13.272 1.00 25.00 N ATOM 120 CA LYS A 305 -4.540 -5.711 -14.085 1.00 25.00 C ATOM 121 C LYS A 305 -3.293 -6.561 -13.805 1.00 25.00 C ATOM 122 O LYS A 305 -3.208 -7.733 -14.161 1.00 25.00 O ATOM 123 CB LYS A 305 -4.595 -5.368 -15.586 1.00 25.00 C ATOM 124 CG LYS A 305 -3.417 -4.519 -16.097 1.00 25.00 C ATOM 125 CD LYS A 305 -3.556 -4.267 -17.539 1.00 25.00 C ATOM 126 CE LYS A 305 -4.599 -3.233 -17.566 1.00 25.00 C ATOM 127 NZ LYS A 305 -4.836 -2.621 -18.926 1.00 25.00 N ATOM 0 H LYS A 305 -4.474 -3.611 -13.816 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.426 -6.283 -13.809 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -4.629 -6.297 -16.156 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -5.524 -4.835 -15.789 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -3.381 -3.573 -15.558 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -2.477 -5.034 -15.900 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -2.624 -3.919 -17.985 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -3.855 -5.163 -18.083 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -5.533 -3.667 -17.209 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -4.327 -2.442 -16.867 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -5.585 -1.903 -18.858 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -3.959 -2.176 -19.264 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -5.127 -3.363 -19.594 1.00 25.00 H new ATOM 141 N TYR A 306 -2.349 -5.919 -13.145 1.00 25.00 N ATOM 142 CA TYR A 306 -1.028 -6.428 -12.837 1.00 25.00 C ATOM 143 C TYR A 306 -1.005 -7.721 -12.054 1.00 25.00 C ATOM 144 O TYR A 306 -0.024 -8.433 -12.112 1.00 25.00 O ATOM 145 CB TYR A 306 -0.281 -5.334 -12.074 1.00 25.00 C ATOM 146 CG TYR A 306 0.013 -4.135 -12.958 1.00 25.00 C ATOM 147 CD1 TYR A 306 -1.029 -3.310 -13.429 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.327 -3.831 -13.348 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.776 -2.245 -14.276 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.600 -2.743 -14.194 1.00 25.00 C ATOM 151 CZ TYR A 306 0.542 -1.952 -14.663 1.00 25.00 C ATOM 152 OH TYR A 306 0.777 -0.883 -15.493 1.00 25.00 O ATOM 0 H TYR A 306 -2.492 -4.974 -12.789 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.548 -6.677 -13.783 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.875 -5.017 -11.217 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.654 -5.736 -11.683 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -2.045 -3.513 -13.123 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.142 -4.444 -12.992 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.593 -1.639 -14.640 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.617 -2.518 -14.481 1.00 25.00 H new ATOM 0 HH TYR A 306 1.738 -0.810 -15.668 1.00 25.00 H new ATOM 162 N LYS A 307 -2.082 -8.049 -11.350 1.00 25.00 N ATOM 163 CA LYS A 307 -2.136 -9.325 -10.644 1.00 25.00 C ATOM 164 C LYS A 307 -1.839 -10.469 -11.612 1.00 25.00 C ATOM 165 O LYS A 307 -0.982 -11.278 -11.341 1.00 25.00 O ATOM 166 CB LYS A 307 -3.492 -9.513 -9.977 1.00 25.00 C ATOM 167 CG LYS A 307 -3.694 -8.590 -8.788 1.00 25.00 C ATOM 168 CD LYS A 307 -5.035 -8.778 -8.189 1.00 25.00 C ATOM 169 CE LYS A 307 -4.840 -8.715 -6.699 1.00 25.00 C ATOM 170 NZ LYS A 307 -5.827 -9.558 -5.928 1.00 25.00 N ATOM 0 H LYS A 307 -2.913 -7.465 -11.253 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.377 -9.327 -9.862 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -4.280 -9.334 -10.709 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -3.591 -10.548 -9.649 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -2.927 -8.784 -8.038 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.575 -7.554 -9.104 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -5.724 -8.003 -8.525 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -5.463 -9.735 -8.486 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -3.828 -9.042 -6.458 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -4.926 -7.679 -6.372 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -5.638 -9.470 -4.909 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -6.794 -9.232 -6.130 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -5.730 -10.553 -6.213 1.00 25.00 H new ATOM 184 N LYS A 308 -2.540 -10.527 -12.741 1.00 25.00 N ATOM 185 CA LYS A 308 -2.208 -11.513 -13.778 1.00 25.00 C ATOM 186 C LYS A 308 -1.102 -11.074 -14.740 1.00 25.00 C ATOM 187 O LYS A 308 -0.334 -11.894 -15.200 1.00 25.00 O ATOM 188 CB LYS A 308 -3.434 -11.940 -14.570 1.00 25.00 C ATOM 189 CG LYS A 308 -4.305 -12.860 -13.758 1.00 25.00 C ATOM 190 CD LYS A 308 -5.579 -12.182 -13.399 1.00 25.00 C ATOM 191 CE LYS A 308 -6.365 -11.950 -14.671 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.737 -11.373 -14.445 1.00 25.00 N ATOM 0 H LYS A 308 -3.327 -9.918 -12.964 1.00 25.00 H new ATOM 0 HA LYS A 308 -1.819 -12.365 -13.220 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -4.005 -11.060 -14.866 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.123 -12.442 -15.486 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -4.515 -13.767 -14.325 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -3.780 -13.164 -12.853 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -6.153 -12.795 -12.704 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.378 -11.235 -12.898 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -5.801 -11.277 -15.317 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -6.463 -12.896 -15.203 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -8.214 -11.242 -15.360 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -8.294 -12.023 -13.854 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.653 -10.455 -13.964 1.00 25.00 H new ATOM 206 N VAL A 309 -1.050 -9.790 -15.066 1.00 25.00 N ATOM 207 CA VAL A 309 -0.105 -9.298 -16.084 1.00 25.00 C ATOM 208 C VAL A 309 1.351 -9.242 -15.620 1.00 25.00 C ATOM 209 O VAL A 309 2.223 -9.799 -16.258 1.00 25.00 O ATOM 210 CB VAL A 309 -0.510 -7.864 -16.579 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.502 -7.310 -17.580 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.902 -7.885 -17.225 1.00 25.00 C ATOM 0 H VAL A 309 -1.640 -9.069 -14.651 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.168 -10.029 -16.890 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.526 -7.215 -15.704 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.190 -6.316 -17.901 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.483 -7.247 -17.109 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.557 -7.970 -18.445 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -2.162 -6.881 -17.561 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.897 -8.563 -18.078 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.637 -8.226 -16.495 1.00 25.00 H new ATOM 222 N GLU A 310 1.612 -8.559 -14.522 1.00 25.00 N ATOM 223 CA GLU A 310 2.981 -8.330 -14.073 1.00 25.00 C ATOM 224 C GLU A 310 3.658 -9.613 -13.632 1.00 25.00 C ATOM 225 O GLU A 310 4.844 -9.812 -13.866 1.00 25.00 O ATOM 226 CB GLU A 310 2.952 -7.347 -12.914 1.00 25.00 C ATOM 227 CG GLU A 310 4.185 -6.476 -12.788 1.00 25.00 C ATOM 228 CD GLU A 310 4.026 -5.419 -11.695 1.00 25.00 C ATOM 229 OE1 GLU A 310 3.577 -5.769 -10.579 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.332 -4.223 -11.944 1.00 25.00 O ATOM 0 H GLU A 310 0.896 -8.151 -13.921 1.00 25.00 H new ATOM 0 HA GLU A 310 3.554 -7.930 -14.909 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.079 -6.703 -13.024 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.822 -7.904 -11.986 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.050 -7.101 -12.566 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.382 -5.986 -13.741 1.00 25.00 H new ATOM 237 N ILE A 311 2.897 -10.497 -12.997 1.00 25.00 N ATOM 238 CA ILE A 311 3.454 -11.764 -12.552 1.00 25.00 C ATOM 239 C ILE A 311 3.811 -12.607 -13.777 1.00 25.00 C ATOM 240 O ILE A 311 4.722 -13.425 -13.731 1.00 25.00 O ATOM 241 CB ILE A 311 2.481 -12.511 -11.584 1.00 25.00 C ATOM 242 CG1 ILE A 311 3.233 -13.550 -10.733 1.00 25.00 C ATOM 243 CG2 ILE A 311 1.333 -13.217 -12.349 1.00 25.00 C ATOM 244 CD1 ILE A 311 4.168 -12.946 -9.668 1.00 25.00 C ATOM 0 H ILE A 311 1.909 -10.362 -12.782 1.00 25.00 H new ATOM 0 HA ILE A 311 4.362 -11.578 -11.979 1.00 25.00 H new ATOM 0 HB ILE A 311 2.050 -11.751 -10.932 1.00 25.00 H new ATOM 0 HG12 ILE A 311 2.504 -14.191 -10.237 1.00 25.00 H new ATOM 0 HG13 ILE A 311 3.820 -14.187 -11.395 1.00 25.00 H new ATOM 0 HG21 ILE A 311 0.680 -13.724 -11.638 1.00 25.00 H new ATOM 0 HG22 ILE A 311 0.758 -12.477 -12.906 1.00 25.00 H new ATOM 0 HG23 ILE A 311 1.752 -13.947 -13.041 1.00 25.00 H new ATOM 0 HD11 ILE A 311 4.657 -13.749 -9.115 1.00 25.00 H new ATOM 0 HD12 ILE A 311 4.923 -12.329 -10.155 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.587 -12.333 -8.979 1.00 25.00 H new ATOM 256 N LYS A 312 3.111 -12.393 -14.887 1.00 25.00 N ATOM 257 CA LYS A 312 3.420 -13.098 -16.109 1.00 25.00 C ATOM 258 C LYS A 312 4.716 -12.601 -16.682 1.00 25.00 C ATOM 259 O LYS A 312 5.563 -13.393 -17.028 1.00 25.00 O ATOM 260 CB LYS A 312 2.336 -12.864 -17.142 1.00 25.00 C ATOM 261 CG LYS A 312 1.691 -14.127 -17.577 1.00 25.00 C ATOM 262 CD LYS A 312 0.876 -13.924 -18.838 1.00 25.00 C ATOM 263 CE LYS A 312 1.753 -13.683 -20.096 1.00 25.00 C ATOM 264 NZ LYS A 312 2.738 -14.788 -20.350 1.00 25.00 N ATOM 0 H LYS A 312 2.331 -11.739 -14.957 1.00 25.00 H new ATOM 0 HA LYS A 312 3.492 -14.160 -15.872 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.580 -12.197 -16.728 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.765 -12.361 -18.008 1.00 25.00 H new ATOM 0 HG2 LYS A 312 2.454 -14.885 -17.753 1.00 25.00 H new ATOM 0 HG3 LYS A 312 1.047 -14.501 -16.782 1.00 25.00 H new ATOM 0 HD2 LYS A 312 0.248 -14.799 -19.002 1.00 25.00 H new ATOM 0 HD3 LYS A 312 0.208 -13.074 -18.699 1.00 25.00 H new ATOM 0 HE2 LYS A 312 1.106 -13.574 -20.967 1.00 25.00 H new ATOM 0 HE3 LYS A 312 2.293 -12.743 -19.980 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 3.135 -14.686 -21.306 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 3.505 -14.738 -19.649 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 2.257 -15.707 -20.271 1.00 25.00 H new ATOM 278 N GLU A 313 4.856 -11.287 -16.775 1.00 25.00 N ATOM 279 CA GLU A 313 6.048 -10.673 -17.358 1.00 25.00 C ATOM 280 C GLU A 313 7.280 -11.071 -16.552 1.00 25.00 C ATOM 281 O GLU A 313 8.317 -11.423 -17.105 1.00 25.00 O ATOM 282 CB GLU A 313 5.890 -9.145 -17.373 1.00 25.00 C ATOM 283 CG GLU A 313 4.766 -8.652 -18.302 1.00 25.00 C ATOM 284 CD GLU A 313 4.424 -7.173 -18.097 1.00 25.00 C ATOM 285 OE1 GLU A 313 3.973 -6.805 -16.986 1.00 25.00 O ATOM 286 OE2 GLU A 313 4.589 -6.378 -19.050 1.00 25.00 O ATOM 0 H GLU A 313 4.156 -10.619 -16.453 1.00 25.00 H new ATOM 0 HA GLU A 313 6.171 -11.023 -18.383 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.690 -8.799 -16.359 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.832 -8.693 -17.684 1.00 25.00 H new ATOM 0 HG2 GLU A 313 5.064 -8.810 -19.339 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.872 -9.253 -18.132 1.00 25.00 H new ATOM 293 N LEU A 314 7.154 -11.026 -15.235 1.00 25.00 N ATOM 294 CA LEU A 314 8.241 -11.402 -14.342 1.00 25.00 C ATOM 295 C LEU A 314 8.520 -12.911 -14.399 1.00 25.00 C ATOM 296 O LEU A 314 9.667 -13.344 -14.309 1.00 25.00 O ATOM 297 CB LEU A 314 7.867 -10.968 -12.916 1.00 25.00 C ATOM 298 CG LEU A 314 8.850 -11.333 -11.794 1.00 25.00 C ATOM 299 CD1 LEU A 314 10.220 -10.675 -11.998 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.263 -10.902 -10.451 1.00 25.00 C ATOM 0 H LEU A 314 6.303 -10.730 -14.757 1.00 25.00 H new ATOM 0 HA LEU A 314 9.157 -10.901 -14.656 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.738 -9.886 -12.914 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.898 -11.404 -12.673 1.00 25.00 H new ATOM 0 HG LEU A 314 8.999 -12.413 -11.812 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.885 -10.959 -11.183 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.645 -11.006 -12.945 1.00 25.00 H new ATOM 0 HD13 LEU A 314 10.105 -9.591 -12.011 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.957 -11.159 -9.651 1.00 25.00 H new ATOM 0 HD22 LEU A 314 8.097 -9.825 -10.455 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.315 -11.414 -10.287 1.00 25.00 H new