USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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 31:sc= 0.295 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -2.440 0.601 -11.102 1.00 25.00 N ATOM 102 CA SER A 303 -3.100 0.303 -12.375 1.00 25.00 C ATOM 103 C SER A 303 -3.860 -1.033 -12.358 1.00 25.00 C ATOM 104 O SER A 303 -4.799 -1.244 -13.109 1.00 25.00 O ATOM 105 CB SER A 303 -2.026 0.237 -13.422 1.00 25.00 C ATOM 106 OG SER A 303 -1.210 1.393 -13.371 1.00 25.00 O ATOM 0 HA SER A 303 -3.836 1.081 -12.576 1.00 25.00 H new ATOM 0 HB2 SER A 303 -1.415 -0.653 -13.269 1.00 25.00 H new ATOM 0 HB3 SER A 303 -2.478 0.148 -14.410 1.00 25.00 H new ATOM 0 HG SER A 303 -1.164 1.720 -12.448 1.00 25.00 H new ATOM 112 N GLY A 304 -3.442 -1.926 -11.476 1.00 25.00 N ATOM 113 CA GLY A 304 -4.235 -3.106 -11.136 1.00 25.00 C ATOM 114 C GLY A 304 -4.357 -4.356 -12.002 1.00 25.00 C ATOM 115 O GLY A 304 -4.601 -5.434 -11.461 1.00 25.00 O ATOM 0 H GLY A 304 -2.554 -1.859 -10.978 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -3.866 -3.447 -10.169 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.253 -2.748 -10.981 1.00 25.00 H new ATOM 119 N LYS A 305 -4.163 -4.269 -13.313 1.00 25.00 N ATOM 120 CA LYS A 305 -4.245 -5.463 -14.200 1.00 25.00 C ATOM 121 C LYS A 305 -3.177 -6.508 -13.855 1.00 25.00 C ATOM 122 O LYS A 305 -3.207 -7.663 -14.282 1.00 25.00 O ATOM 123 CB LYS A 305 -4.022 -5.046 -15.663 1.00 25.00 C ATOM 124 CG LYS A 305 -4.911 -3.906 -16.161 1.00 25.00 C ATOM 125 CD LYS A 305 -4.624 -3.635 -17.580 1.00 25.00 C ATOM 126 CE LYS A 305 -3.347 -2.907 -17.508 1.00 25.00 C ATOM 127 NZ LYS A 305 -2.891 -2.305 -18.823 1.00 25.00 N ATOM 0 H LYS A 305 -3.948 -3.398 -13.799 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.235 -5.895 -14.055 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -2.980 -4.751 -15.785 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -4.184 -5.916 -16.300 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -5.961 -4.170 -16.037 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -4.735 -3.009 -15.567 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -4.536 -4.554 -18.160 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -5.407 -3.037 -18.046 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -3.439 -2.110 -16.771 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -2.575 -3.587 -17.147 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -1.986 -1.812 -18.684 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -2.769 -3.061 -19.527 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -3.605 -1.629 -19.162 1.00 25.00 H new ATOM 141 N TYR A 306 -2.223 -6.029 -13.086 1.00 25.00 N ATOM 142 CA TYR A 306 -0.971 -6.676 -12.769 1.00 25.00 C ATOM 143 C TYR A 306 -1.077 -8.010 -12.052 1.00 25.00 C ATOM 144 O TYR A 306 -0.178 -8.820 -12.170 1.00 25.00 O ATOM 145 CB TYR A 306 -0.140 -5.660 -11.978 1.00 25.00 C ATOM 146 CG TYR A 306 0.266 -4.474 -12.858 1.00 25.00 C ATOM 147 CD1 TYR A 306 -0.704 -3.595 -13.397 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.614 -4.237 -13.180 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.359 -2.567 -14.256 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.979 -3.169 -14.039 1.00 25.00 C ATOM 151 CZ TYR A 306 0.987 -2.345 -14.578 1.00 25.00 C ATOM 152 OH TYR A 306 1.339 -1.320 -15.416 1.00 25.00 O ATOM 0 H TYR A 306 -2.309 -5.117 -12.637 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.491 -6.959 -13.706 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.714 -5.303 -11.123 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.752 -6.145 -11.582 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -1.742 -3.731 -13.130 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.381 -4.876 -12.768 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.127 -1.936 -14.678 1.00 25.00 H new ATOM 0 HE2 TYR A 306 3.018 -2.993 -14.275 1.00 25.00 H new ATOM 0 HH TYR A 306 2.312 -1.310 -15.530 1.00 25.00 H new ATOM 162 N LYS A 307 -2.170 -8.273 -11.344 1.00 25.00 N ATOM 163 CA LYS A 307 -2.383 -9.587 -10.782 1.00 25.00 C ATOM 164 C LYS A 307 -2.242 -10.698 -11.815 1.00 25.00 C ATOM 165 O LYS A 307 -1.591 -11.691 -11.550 1.00 25.00 O ATOM 166 CB LYS A 307 -3.757 -9.639 -10.132 1.00 25.00 C ATOM 167 CG LYS A 307 -3.939 -10.780 -9.168 1.00 25.00 C ATOM 168 CD LYS A 307 -3.062 -10.624 -7.997 1.00 25.00 C ATOM 169 CE LYS A 307 -3.109 -11.965 -7.332 1.00 25.00 C ATOM 170 NZ LYS A 307 -1.768 -12.485 -6.867 1.00 25.00 N ATOM 0 H LYS A 307 -2.910 -7.598 -11.151 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.608 -9.758 -10.035 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -3.933 -8.701 -9.605 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.514 -9.713 -10.913 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -4.979 -10.826 -8.845 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.719 -11.723 -9.669 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -2.046 -10.359 -8.291 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -3.418 -9.836 -7.333 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -3.779 -11.907 -6.474 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -3.542 -12.685 -8.026 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -1.893 -13.416 -6.420 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -1.129 -12.576 -7.683 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -1.358 -11.822 -6.178 1.00 25.00 H new ATOM 184 N LYS A 308 -2.850 -10.528 -12.982 1.00 25.00 N ATOM 185 CA LYS A 308 -2.677 -11.496 -14.065 1.00 25.00 C ATOM 186 C LYS A 308 -1.422 -11.213 -14.885 1.00 25.00 C ATOM 187 O LYS A 308 -0.656 -12.109 -15.184 1.00 25.00 O ATOM 188 CB LYS A 308 -3.897 -11.532 -14.986 1.00 25.00 C ATOM 189 CG LYS A 308 -5.058 -12.297 -14.371 1.00 25.00 C ATOM 190 CD LYS A 308 -6.091 -11.354 -13.805 1.00 25.00 C ATOM 191 CE LYS A 308 -6.726 -10.578 -14.944 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.809 -9.632 -14.489 1.00 25.00 N ATOM 0 H LYS A 308 -3.460 -9.741 -13.205 1.00 25.00 H new ATOM 0 HA LYS A 308 -2.566 -12.472 -13.592 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -4.213 -10.513 -15.208 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.621 -11.994 -15.934 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -5.518 -12.935 -15.126 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -4.689 -12.952 -13.582 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -6.852 -11.912 -13.259 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.627 -10.669 -13.095 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -5.953 -10.012 -15.464 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -7.146 -11.281 -15.664 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -8.202 -9.133 -15.312 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -8.564 -10.170 -14.017 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.409 -8.940 -13.824 1.00 25.00 H new ATOM 206 N VAL A 309 -1.249 -9.954 -15.264 1.00 25.00 N ATOM 207 CA VAL A 309 -0.176 -9.565 -16.186 1.00 25.00 C ATOM 208 C VAL A 309 1.239 -9.640 -15.628 1.00 25.00 C ATOM 209 O VAL A 309 2.082 -10.321 -16.174 1.00 25.00 O ATOM 210 CB VAL A 309 -0.386 -8.098 -16.684 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.737 -7.677 -17.634 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.747 -7.950 -17.390 1.00 25.00 C ATOM 0 H VAL A 309 -1.835 -9.180 -14.950 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.251 -10.302 -16.985 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.368 -7.447 -15.810 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.568 -6.653 -17.966 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.694 -7.737 -17.115 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.751 -8.341 -18.498 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -1.872 -6.921 -17.728 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.787 -8.621 -18.248 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.547 -8.203 -16.694 1.00 25.00 H new ATOM 222 N GLU A 310 1.509 -8.913 -14.557 1.00 25.00 N ATOM 223 CA GLU A 310 2.869 -8.766 -14.067 1.00 25.00 C ATOM 224 C GLU A 310 3.469 -10.075 -13.637 1.00 25.00 C ATOM 225 O GLU A 310 4.637 -10.321 -13.861 1.00 25.00 O ATOM 226 CB GLU A 310 2.874 -7.832 -12.877 1.00 25.00 C ATOM 227 CG GLU A 310 4.198 -7.170 -12.653 1.00 25.00 C ATOM 228 CD GLU A 310 4.296 -6.548 -11.282 1.00 25.00 C ATOM 229 OE1 GLU A 310 4.529 -7.283 -10.309 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.119 -5.324 -11.153 1.00 25.00 O ATOM 0 H GLU A 310 0.805 -8.416 -14.011 1.00 25.00 H new ATOM 0 HA GLU A 310 3.465 -8.370 -14.889 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.112 -7.066 -13.021 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.599 -8.391 -11.983 1.00 25.00 H new ATOM 0 HG2 GLU A 310 4.995 -7.903 -12.776 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.352 -6.402 -13.411 1.00 25.00 H new ATOM 237 N ILE A 311 2.656 -10.919 -13.025 1.00 25.00 N ATOM 238 CA ILE A 311 3.129 -12.209 -12.542 1.00 25.00 C ATOM 239 C ILE A 311 3.584 -13.036 -13.741 1.00 25.00 C ATOM 240 O ILE A 311 4.541 -13.782 -13.657 1.00 25.00 O ATOM 241 CB ILE A 311 2.011 -12.950 -11.740 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.507 -12.069 -10.568 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.517 -14.318 -11.214 1.00 25.00 C ATOM 244 CD1 ILE A 311 2.581 -11.640 -9.524 1.00 25.00 C ATOM 0 H ILE A 311 1.668 -10.737 -12.850 1.00 25.00 H new ATOM 0 HA ILE A 311 3.967 -12.062 -11.860 1.00 25.00 H new ATOM 0 HB ILE A 311 1.177 -13.136 -12.417 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.055 -11.169 -10.985 1.00 25.00 H new ATOM 0 HG13 ILE A 311 0.718 -12.610 -10.046 1.00 25.00 H new ATOM 0 HG21 ILE A 311 1.719 -14.812 -10.660 1.00 25.00 H new ATOM 0 HG22 ILE A 311 2.816 -14.943 -12.055 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.372 -14.161 -10.557 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.114 -11.028 -8.752 1.00 25.00 H new ATOM 0 HD12 ILE A 311 3.020 -12.527 -9.068 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.362 -11.064 -10.021 1.00 25.00 H new ATOM 256 N LYS A 312 2.899 -12.876 -14.865 1.00 25.00 N ATOM 257 CA LYS A 312 3.241 -13.618 -16.078 1.00 25.00 C ATOM 258 C LYS A 312 4.322 -12.961 -16.924 1.00 25.00 C ATOM 259 O LYS A 312 4.806 -13.573 -17.868 1.00 25.00 O ATOM 260 CB LYS A 312 1.991 -13.850 -16.920 1.00 25.00 C ATOM 261 CG LYS A 312 1.200 -15.070 -16.457 1.00 25.00 C ATOM 262 CD LYS A 312 1.279 -16.228 -17.468 1.00 25.00 C ATOM 263 CE LYS A 312 2.694 -16.846 -17.622 1.00 25.00 C ATOM 264 NZ LYS A 312 3.127 -17.670 -16.438 1.00 25.00 N ATOM 0 H LYS A 312 2.106 -12.243 -14.966 1.00 25.00 H new ATOM 0 HA LYS A 312 3.655 -14.568 -15.741 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.354 -12.967 -16.872 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.277 -13.980 -17.964 1.00 25.00 H new ATOM 0 HG2 LYS A 312 1.582 -15.405 -15.492 1.00 25.00 H new ATOM 0 HG3 LYS A 312 0.157 -14.790 -16.307 1.00 25.00 H new ATOM 0 HD2 LYS A 312 0.585 -17.011 -17.161 1.00 25.00 H new ATOM 0 HD3 LYS A 312 0.944 -15.869 -18.441 1.00 25.00 H new ATOM 0 HE2 LYS A 312 2.713 -17.471 -18.515 1.00 25.00 H new ATOM 0 HE3 LYS A 312 3.416 -16.044 -17.779 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 4.079 -18.051 -16.610 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 3.141 -17.073 -15.586 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 2.460 -18.456 -16.299 1.00 25.00 H new ATOM 278 N GLU A 313 4.715 -11.740 -16.595 1.00 25.00 N ATOM 279 CA GLU A 313 5.824 -11.091 -17.296 1.00 25.00 C ATOM 280 C GLU A 313 7.048 -10.879 -16.412 1.00 25.00 C ATOM 281 O GLU A 313 8.039 -11.605 -16.508 1.00 25.00 O ATOM 282 CB GLU A 313 5.368 -9.723 -17.817 1.00 25.00 C ATOM 283 CG GLU A 313 4.279 -9.768 -18.887 1.00 25.00 C ATOM 284 CD GLU A 313 3.716 -8.377 -19.194 1.00 25.00 C ATOM 285 OE1 GLU A 313 4.061 -7.411 -18.467 1.00 25.00 O ATOM 286 OE2 GLU A 313 2.918 -8.251 -20.147 1.00 25.00 O ATOM 0 H GLU A 313 4.291 -11.179 -15.856 1.00 25.00 H new ATOM 0 HA GLU A 313 6.110 -11.757 -18.110 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.005 -9.134 -16.975 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.233 -9.199 -18.223 1.00 25.00 H new ATOM 0 HG2 GLU A 313 4.686 -10.204 -19.800 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.471 -10.420 -18.555 1.00 25.00 H new ATOM 293 N LEU A 314 6.980 -9.880 -15.547 1.00 25.00 N ATOM 294 CA LEU A 314 8.072 -9.550 -14.661 1.00 25.00 C ATOM 295 C LEU A 314 8.272 -10.697 -13.687 1.00 25.00 C ATOM 296 O LEU A 314 9.381 -10.992 -13.294 1.00 25.00 O ATOM 297 CB LEU A 314 7.722 -8.267 -13.909 1.00 25.00 C ATOM 298 CG LEU A 314 8.841 -7.678 -13.057 1.00 25.00 C ATOM 299 CD1 LEU A 314 9.943 -7.051 -13.924 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.269 -6.627 -12.107 1.00 25.00 C ATOM 0 H LEU A 314 6.163 -9.278 -15.443 1.00 25.00 H new ATOM 0 HA LEU A 314 8.993 -9.394 -15.223 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.408 -7.516 -14.634 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.866 -8.466 -13.265 1.00 25.00 H new ATOM 0 HG LEU A 314 9.288 -8.490 -12.483 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.723 -6.642 -13.282 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.372 -7.813 -14.575 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.518 -6.252 -14.532 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.072 -6.209 -11.500 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.799 -5.831 -12.685 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.527 -7.090 -11.457 1.00 25.00 H new