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+ 162:sc= 0.351 (180deg=-0.0761) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -2.160 0.576 -12.401 1.00 25.00 N ATOM 102 CA SER A 303 -3.383 0.291 -13.170 1.00 25.00 C ATOM 103 C SER A 303 -4.125 -0.906 -12.593 1.00 25.00 C ATOM 104 O SER A 303 -5.341 -0.985 -12.661 1.00 25.00 O ATOM 105 CB SER A 303 -3.018 -0.020 -14.608 1.00 25.00 C ATOM 106 OG SER A 303 -4.140 -0.458 -15.352 1.00 25.00 O ATOM 0 HA SER A 303 -4.026 1.170 -13.118 1.00 25.00 H new ATOM 0 HB2 SER A 303 -2.596 0.869 -15.076 1.00 25.00 H new ATOM 0 HB3 SER A 303 -2.245 -0.789 -14.629 1.00 25.00 H new ATOM 0 HG SER A 303 -3.867 -0.648 -16.274 1.00 25.00 H new ATOM 112 N GLY A 304 -3.384 -1.838 -12.011 1.00 25.00 N ATOM 113 CA GLY A 304 -4.020 -2.918 -11.271 1.00 25.00 C ATOM 114 C GLY A 304 -4.359 -4.219 -11.972 1.00 25.00 C ATOM 115 O GLY A 304 -4.599 -5.247 -11.332 1.00 25.00 O ATOM 0 H GLY A 304 -2.365 -1.870 -12.035 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -3.370 -3.162 -10.431 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -4.946 -2.524 -10.853 1.00 25.00 H new ATOM 119 N LYS A 305 -4.337 -4.203 -13.297 1.00 25.00 N ATOM 120 CA LYS A 305 -4.513 -5.416 -14.128 1.00 25.00 C ATOM 121 C LYS A 305 -3.423 -6.455 -13.781 1.00 25.00 C ATOM 122 O LYS A 305 -3.497 -7.633 -14.135 1.00 25.00 O ATOM 123 CB LYS A 305 -4.478 -5.000 -15.616 1.00 25.00 C ATOM 124 CG LYS A 305 -3.305 -4.082 -16.013 1.00 25.00 C ATOM 125 CD LYS A 305 -3.501 -3.575 -17.379 1.00 25.00 C ATOM 126 CE LYS A 305 -3.145 -4.746 -18.175 1.00 25.00 C ATOM 127 NZ LYS A 305 -3.062 -4.507 -19.666 1.00 25.00 N ATOM 0 H LYS A 305 -4.197 -3.352 -13.841 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.475 -5.888 -13.927 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -4.436 -5.901 -16.228 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -5.413 -4.494 -15.857 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -3.233 -3.249 -15.314 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -2.366 -4.632 -15.952 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -4.528 -3.256 -17.555 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -2.860 -2.721 -17.596 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -2.182 -5.122 -17.829 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -3.879 -5.530 -17.989 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -2.804 -5.393 -20.146 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -3.984 -4.179 -20.017 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -2.340 -3.784 -19.862 1.00 25.00 H new ATOM 141 N TYR A 306 -2.432 -5.956 -13.067 1.00 25.00 N ATOM 142 CA TYR A 306 -1.223 -6.629 -12.627 1.00 25.00 C ATOM 143 C TYR A 306 -1.416 -7.894 -11.826 1.00 25.00 C ATOM 144 O TYR A 306 -0.567 -8.758 -11.874 1.00 25.00 O ATOM 145 CB TYR A 306 -0.393 -5.587 -11.866 1.00 25.00 C ATOM 146 CG TYR A 306 0.124 -4.577 -12.859 1.00 25.00 C ATOM 147 CD1 TYR A 306 -0.753 -3.660 -13.462 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.470 -4.565 -13.248 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.345 -2.825 -14.460 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.907 -3.733 -14.283 1.00 25.00 C ATOM 151 CZ TYR A 306 0.995 -2.876 -14.915 1.00 25.00 C ATOM 152 OH TYR A 306 1.437 -2.094 -15.949 1.00 25.00 O ATOM 0 H TYR A 306 -2.454 -4.986 -12.753 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.709 -7.002 -13.513 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -1.003 -5.096 -11.108 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.436 -6.068 -11.347 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -1.778 -3.615 -13.126 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.178 -5.206 -12.743 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.041 -2.127 -14.902 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.941 -3.750 -14.594 1.00 25.00 H new ATOM 0 HH TYR A 306 2.387 -2.273 -16.112 1.00 25.00 H new ATOM 162 N LYS A 307 -2.530 -8.053 -11.128 1.00 25.00 N ATOM 163 CA LYS A 307 -2.762 -9.321 -10.435 1.00 25.00 C ATOM 164 C LYS A 307 -2.677 -10.492 -11.426 1.00 25.00 C ATOM 165 O LYS A 307 -2.100 -11.520 -11.127 1.00 25.00 O ATOM 166 CB LYS A 307 -4.107 -9.308 -9.711 1.00 25.00 C ATOM 167 CG LYS A 307 -4.131 -10.156 -8.438 1.00 25.00 C ATOM 168 CD LYS A 307 -3.363 -9.546 -7.325 1.00 25.00 C ATOM 169 CE LYS A 307 -3.230 -10.657 -6.360 1.00 25.00 C ATOM 170 NZ LYS A 307 -2.149 -10.445 -5.330 1.00 25.00 N ATOM 0 H LYS A 307 -3.265 -7.353 -11.024 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.984 -9.453 -9.683 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -4.362 -8.279 -9.456 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.879 -9.668 -10.391 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -5.164 -10.301 -8.123 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.723 -11.143 -8.657 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -2.391 -9.183 -7.658 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -3.889 -8.696 -6.891 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -4.183 -10.798 -5.849 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -3.022 -11.577 -6.906 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -2.115 -11.263 -4.689 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -1.231 -10.340 -5.807 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -2.355 -9.585 -4.783 1.00 25.00 H new ATOM 184 N LYS A 308 -3.249 -10.311 -12.610 1.00 25.00 N ATOM 185 CA LYS A 308 -3.138 -11.299 -13.695 1.00 25.00 C ATOM 186 C LYS A 308 -1.859 -11.148 -14.539 1.00 25.00 C ATOM 187 O LYS A 308 -1.297 -12.130 -15.024 1.00 25.00 O ATOM 188 CB LYS A 308 -4.361 -11.214 -14.618 1.00 25.00 C ATOM 189 CG LYS A 308 -5.616 -11.881 -14.037 1.00 25.00 C ATOM 190 CD LYS A 308 -6.484 -10.897 -13.256 1.00 25.00 C ATOM 191 CE LYS A 308 -7.002 -9.814 -14.187 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.852 -8.789 -13.467 1.00 25.00 N ATOM 0 H LYS A 308 -3.799 -9.487 -12.852 1.00 25.00 H new ATOM 0 HA LYS A 308 -3.089 -12.273 -13.208 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -4.579 -10.166 -14.824 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -4.119 -11.682 -15.572 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -6.202 -12.316 -14.847 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -5.320 -12.700 -13.382 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -7.320 -11.423 -12.795 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.905 -10.449 -12.449 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -6.158 -9.313 -14.661 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -7.588 -10.273 -14.983 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -8.181 -8.072 -14.145 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -8.673 -9.260 -13.036 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.287 -8.329 -12.725 1.00 25.00 H new ATOM 206 N VAL A 309 -1.450 -9.907 -14.752 1.00 25.00 N ATOM 207 CA VAL A 309 -0.342 -9.574 -15.666 1.00 25.00 C ATOM 208 C VAL A 309 1.087 -9.642 -15.111 1.00 25.00 C ATOM 209 O VAL A 309 1.962 -10.172 -15.753 1.00 25.00 O ATOM 210 CB VAL A 309 -0.567 -8.132 -16.224 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.628 -7.636 -17.024 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.832 -8.097 -17.081 1.00 25.00 C ATOM 0 H VAL A 309 -1.870 -9.094 -14.301 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.385 -10.361 -16.419 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.686 -7.462 -15.372 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.427 -6.630 -17.392 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.511 -7.619 -16.386 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.803 -8.303 -17.868 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -1.982 -7.089 -17.467 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.726 -8.792 -17.914 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.691 -8.385 -16.474 1.00 25.00 H new ATOM 222 N GLU A 310 1.319 -9.085 -13.940 1.00 25.00 N ATOM 223 CA GLU A 310 2.666 -8.911 -13.387 1.00 25.00 C ATOM 224 C GLU A 310 3.420 -10.198 -13.121 1.00 25.00 C ATOM 225 O GLU A 310 4.636 -10.217 -13.091 1.00 25.00 O ATOM 226 CB GLU A 310 2.549 -8.137 -12.093 1.00 25.00 C ATOM 227 CG GLU A 310 3.754 -7.319 -11.740 1.00 25.00 C ATOM 228 CD GLU A 310 3.427 -6.314 -10.655 1.00 25.00 C ATOM 229 OE1 GLU A 310 2.671 -6.652 -9.719 1.00 25.00 O ATOM 230 OE2 GLU A 310 3.908 -5.169 -10.751 1.00 25.00 O ATOM 0 H GLU A 310 0.578 -8.734 -13.333 1.00 25.00 H new ATOM 0 HA GLU A 310 3.244 -8.382 -14.145 1.00 25.00 H new ATOM 0 HB2 GLU A 310 1.685 -7.476 -12.158 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.353 -8.839 -11.282 1.00 25.00 H new ATOM 0 HG2 GLU A 310 4.557 -7.974 -11.404 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.117 -6.798 -12.626 1.00 25.00 H new ATOM 237 N ILE A 311 2.686 -11.285 -12.956 1.00 25.00 N ATOM 238 CA ILE A 311 3.297 -12.600 -12.771 1.00 25.00 C ATOM 239 C ILE A 311 4.091 -12.905 -14.052 1.00 25.00 C ATOM 240 O ILE A 311 5.082 -13.629 -14.037 1.00 25.00 O ATOM 241 CB ILE A 311 2.189 -13.681 -12.473 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.876 -13.728 -10.961 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.622 -15.103 -12.909 1.00 25.00 C ATOM 244 CD1 ILE A 311 1.209 -12.469 -10.384 1.00 25.00 C ATOM 0 H ILE A 311 1.666 -11.288 -12.946 1.00 25.00 H new ATOM 0 HA ILE A 311 3.970 -12.617 -11.913 1.00 25.00 H new ATOM 0 HB ILE A 311 1.310 -13.385 -13.046 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.227 -14.582 -10.768 1.00 25.00 H new ATOM 0 HG13 ILE A 311 2.806 -13.906 -10.421 1.00 25.00 H new ATOM 0 HG21 ILE A 311 1.825 -15.811 -12.683 1.00 25.00 H new ATOM 0 HG22 ILE A 311 2.820 -15.110 -13.981 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.526 -15.389 -12.371 1.00 25.00 H new ATOM 0 HD11 ILE A 311 1.033 -12.607 -9.317 1.00 25.00 H new ATOM 0 HD12 ILE A 311 1.862 -11.609 -10.536 1.00 25.00 H new ATOM 0 HD13 ILE A 311 0.259 -12.297 -10.889 1.00 25.00 H new ATOM 256 N LYS A 312 3.656 -12.321 -15.162 1.00 25.00 N ATOM 257 CA LYS A 312 4.321 -12.525 -16.450 1.00 25.00 C ATOM 258 C LYS A 312 5.441 -11.519 -16.623 1.00 25.00 C ATOM 259 O LYS A 312 6.448 -11.850 -17.204 1.00 25.00 O ATOM 260 CB LYS A 312 3.328 -12.406 -17.603 1.00 25.00 C ATOM 261 CG LYS A 312 2.209 -13.424 -17.511 1.00 25.00 C ATOM 262 CD LYS A 312 1.092 -13.112 -18.487 1.00 25.00 C ATOM 263 CE LYS A 312 -0.014 -14.159 -18.391 1.00 25.00 C ATOM 264 NZ LYS A 312 -0.575 -14.252 -16.991 1.00 25.00 N ATOM 0 H LYS A 312 2.846 -11.702 -15.200 1.00 25.00 H new ATOM 0 HA LYS A 312 4.739 -13.532 -16.462 1.00 25.00 H new ATOM 0 HB2 LYS A 312 2.903 -11.402 -17.610 1.00 25.00 H new ATOM 0 HB3 LYS A 312 3.856 -12.535 -18.548 1.00 25.00 H new ATOM 0 HG2 LYS A 312 2.604 -14.419 -17.714 1.00 25.00 H new ATOM 0 HG3 LYS A 312 1.813 -13.440 -16.496 1.00 25.00 H new ATOM 0 HD2 LYS A 312 0.684 -12.124 -18.277 1.00 25.00 H new ATOM 0 HD3 LYS A 312 1.487 -13.084 -19.503 1.00 25.00 H new ATOM 0 HE2 LYS A 312 -0.814 -13.908 -19.088 1.00 25.00 H new ATOM 0 HE3 LYS A 312 0.378 -15.131 -18.691 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 -1.499 -14.728 -17.018 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 0.077 -14.797 -16.391 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 -0.689 -13.296 -16.599 1.00 25.00 H new ATOM 278 N GLU A 313 5.274 -10.313 -16.094 1.00 25.00 N ATOM 279 CA GLU A 313 6.334 -9.294 -16.157 1.00 25.00 C ATOM 280 C GLU A 313 7.539 -9.803 -15.362 1.00 25.00 C ATOM 281 O GLU A 313 8.687 -9.625 -15.747 1.00 25.00 O ATOM 282 CB GLU A 313 5.850 -7.945 -15.590 1.00 25.00 C ATOM 283 CG GLU A 313 4.717 -7.299 -16.408 1.00 25.00 C ATOM 284 CD GLU A 313 4.286 -5.919 -15.880 1.00 25.00 C ATOM 285 OE1 GLU A 313 4.849 -5.432 -14.868 1.00 25.00 O ATOM 286 OE2 GLU A 313 3.360 -5.319 -16.484 1.00 25.00 O ATOM 0 H GLU A 313 4.424 -10.011 -15.618 1.00 25.00 H new ATOM 0 HA GLU A 313 6.611 -9.126 -17.198 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.507 -8.094 -14.566 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.693 -7.256 -15.547 1.00 25.00 H new ATOM 0 HG2 GLU A 313 5.040 -7.198 -17.444 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.854 -7.965 -16.407 1.00 25.00 H new ATOM 293 N LEU A 314 7.252 -10.463 -14.250 1.00 25.00 N ATOM 294 CA LEU A 314 8.274 -11.064 -13.402 1.00 25.00 C ATOM 295 C LEU A 314 8.853 -12.330 -14.057 1.00 25.00 C ATOM 296 O LEU A 314 9.979 -12.726 -13.781 1.00 25.00 O ATOM 297 CB LEU A 314 7.633 -11.388 -12.045 1.00 25.00 C ATOM 298 CG LEU A 314 8.511 -12.065 -10.981 1.00 25.00 C ATOM 299 CD1 LEU A 314 9.714 -11.196 -10.595 1.00 25.00 C ATOM 300 CD2 LEU A 314 7.662 -12.357 -9.742 1.00 25.00 C ATOM 0 H LEU A 314 6.301 -10.598 -13.908 1.00 25.00 H new ATOM 0 HA LEU A 314 9.103 -10.370 -13.264 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.253 -10.457 -11.623 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.771 -12.031 -12.226 1.00 25.00 H new ATOM 0 HG LEU A 314 8.899 -12.993 -11.401 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.308 -11.712 -9.841 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.328 -11.012 -11.477 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.362 -10.246 -10.193 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.279 -12.838 -8.983 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.262 -11.423 -9.347 1.00 25.00 H new ATOM 0 HD23 LEU A 314 6.839 -13.018 -10.013 1.00 25.00 H new