USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 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+ -159:sc= 0 (180deg=-0.00906) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ -168:sc= -0.0128 (180deg=-0.174) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -2.399 0.014 -10.915 1.00 25.00 N ATOM 102 CA SER A 303 -3.500 0.070 -11.891 1.00 25.00 C ATOM 103 C SER A 303 -4.406 -1.159 -11.869 1.00 25.00 C ATOM 104 O SER A 303 -5.609 -1.040 -12.060 1.00 25.00 O ATOM 105 CB SER A 303 -2.903 0.210 -13.277 1.00 25.00 C ATOM 106 OG SER A 303 -3.830 -0.134 -14.294 1.00 25.00 O ATOM 0 HA SER A 303 -4.123 0.923 -11.621 1.00 25.00 H new ATOM 0 HB2 SER A 303 -2.568 1.237 -13.425 1.00 25.00 H new ATOM 0 HB3 SER A 303 -2.023 -0.428 -13.358 1.00 25.00 H new ATOM 0 HG SER A 303 -3.407 -0.029 -15.172 1.00 25.00 H new ATOM 112 N GLY A 304 -3.822 -2.325 -11.617 1.00 25.00 N ATOM 113 CA GLY A 304 -4.629 -3.520 -11.366 1.00 25.00 C ATOM 114 C GLY A 304 -4.609 -4.698 -12.320 1.00 25.00 C ATOM 115 O GLY A 304 -4.850 -5.824 -11.904 1.00 25.00 O ATOM 0 H GLY A 304 -2.813 -2.471 -11.581 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -4.339 -3.899 -10.386 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.666 -3.193 -11.287 1.00 25.00 H new ATOM 119 N LYS A 305 -4.288 -4.474 -13.589 1.00 25.00 N ATOM 120 CA LYS A 305 -4.176 -5.581 -14.569 1.00 25.00 C ATOM 121 C LYS A 305 -3.028 -6.514 -14.189 1.00 25.00 C ATOM 122 O LYS A 305 -2.861 -7.605 -14.711 1.00 25.00 O ATOM 123 CB LYS A 305 -3.885 -5.029 -15.970 1.00 25.00 C ATOM 124 CG LYS A 305 -4.838 -3.939 -16.449 1.00 25.00 C ATOM 125 CD LYS A 305 -4.483 -3.544 -17.813 1.00 25.00 C ATOM 126 CE LYS A 305 -3.295 -2.719 -17.581 1.00 25.00 C ATOM 127 NZ LYS A 305 -2.805 -1.990 -18.808 1.00 25.00 N ATOM 0 H LYS A 305 -4.099 -3.549 -13.974 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.122 -6.123 -14.565 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -2.870 -4.633 -15.983 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -3.915 -5.854 -16.682 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -5.866 -4.301 -16.420 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -4.785 -3.077 -15.784 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -4.267 -4.405 -18.446 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -5.282 -2.984 -18.299 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -3.518 -1.990 -16.802 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -2.493 -3.353 -17.203 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -1.964 -1.429 -18.566 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -2.560 -2.680 -19.547 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -3.553 -1.358 -19.158 1.00 25.00 H new ATOM 141 N TYR A 306 -2.223 -6.002 -13.282 1.00 25.00 N ATOM 142 CA TYR A 306 -0.944 -6.534 -12.880 1.00 25.00 C ATOM 143 C TYR A 306 -0.980 -7.922 -12.276 1.00 25.00 C ATOM 144 O TYR A 306 0.009 -8.617 -12.344 1.00 25.00 O ATOM 145 CB TYR A 306 -0.309 -5.508 -11.938 1.00 25.00 C ATOM 146 CG TYR A 306 0.064 -4.232 -12.696 1.00 25.00 C ATOM 147 CD1 TYR A 306 -0.929 -3.420 -13.300 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.406 -3.844 -12.842 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.599 -2.317 -14.063 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.753 -2.704 -13.600 1.00 25.00 C ATOM 151 CZ TYR A 306 0.745 -1.949 -14.215 1.00 25.00 C ATOM 152 OH TYR A 306 1.075 -0.842 -14.957 1.00 25.00 O ATOM 0 H TYR A 306 -2.462 -5.149 -12.776 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.341 -6.683 -13.775 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -1.003 -5.268 -11.133 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.581 -5.935 -11.475 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -1.970 -3.670 -13.160 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.183 -4.425 -12.368 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.375 -1.739 -14.542 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.789 -2.416 -13.705 1.00 25.00 H new ATOM 0 HH TYR A 306 2.048 -0.728 -14.960 1.00 25.00 H new ATOM 162 N LYS A 307 -2.105 -8.357 -11.728 1.00 25.00 N ATOM 163 CA LYS A 307 -2.218 -9.756 -11.322 1.00 25.00 C ATOM 164 C LYS A 307 -1.931 -10.660 -12.511 1.00 25.00 C ATOM 165 O LYS A 307 -1.172 -11.606 -12.413 1.00 25.00 O ATOM 166 CB LYS A 307 -3.626 -10.072 -10.803 1.00 25.00 C ATOM 167 CG LYS A 307 -3.937 -9.524 -9.417 1.00 25.00 C ATOM 168 CD LYS A 307 -3.112 -10.177 -8.353 1.00 25.00 C ATOM 169 CE LYS A 307 -3.937 -11.322 -7.835 1.00 25.00 C ATOM 170 NZ LYS A 307 -3.467 -12.672 -8.306 1.00 25.00 N ATOM 0 H LYS A 307 -2.931 -7.784 -11.556 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.496 -9.930 -10.524 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -4.355 -9.672 -11.508 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -3.757 -11.154 -10.788 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -3.758 -8.449 -9.405 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -4.994 -9.674 -9.198 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -2.163 -10.531 -8.757 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -2.876 -9.473 -7.555 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -3.924 -11.303 -6.745 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -4.973 -11.180 -8.144 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -4.244 -13.358 -8.224 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -3.166 -12.608 -9.299 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -2.666 -12.984 -7.721 1.00 25.00 H new ATOM 184 N LYS A 308 -2.559 -10.373 -13.637 1.00 25.00 N ATOM 185 CA LYS A 308 -2.344 -11.185 -14.826 1.00 25.00 C ATOM 186 C LYS A 308 -1.115 -10.762 -15.623 1.00 25.00 C ATOM 187 O LYS A 308 -0.485 -11.589 -16.239 1.00 25.00 O ATOM 188 CB LYS A 308 -3.594 -11.243 -15.708 1.00 25.00 C ATOM 189 CG LYS A 308 -4.949 -11.210 -14.951 1.00 25.00 C ATOM 190 CD LYS A 308 -5.101 -12.388 -13.966 1.00 25.00 C ATOM 191 CE LYS A 308 -4.887 -13.714 -14.669 1.00 25.00 C ATOM 192 NZ LYS A 308 -4.672 -14.819 -13.650 1.00 25.00 N ATOM 0 H LYS A 308 -3.212 -9.598 -13.756 1.00 25.00 H new ATOM 0 HA LYS A 308 -2.144 -12.195 -14.469 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -3.566 -10.404 -16.403 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.554 -12.154 -16.305 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -5.035 -10.270 -14.405 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -5.766 -11.235 -15.672 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -4.382 -12.283 -13.154 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -6.094 -12.366 -13.517 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -5.750 -13.947 -15.292 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -4.024 -13.648 -15.332 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -4.526 -15.723 -14.144 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -3.835 -14.601 -13.073 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -5.507 -14.891 -13.035 1.00 25.00 H new ATOM 206 N VAL A 309 -0.803 -9.472 -15.624 1.00 25.00 N ATOM 207 CA VAL A 309 0.383 -8.969 -16.340 1.00 25.00 C ATOM 208 C VAL A 309 1.730 -9.025 -15.585 1.00 25.00 C ATOM 209 O VAL A 309 2.644 -9.670 -16.019 1.00 25.00 O ATOM 210 CB VAL A 309 0.162 -7.497 -16.810 1.00 25.00 C ATOM 211 CG1 VAL A 309 1.395 -6.980 -17.565 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.077 -7.404 -17.720 1.00 25.00 C ATOM 0 H VAL A 309 -1.344 -8.753 -15.144 1.00 25.00 H new ATOM 0 HA VAL A 309 0.475 -9.668 -17.172 1.00 25.00 H new ATOM 0 HB VAL A 309 0.004 -6.879 -15.926 1.00 25.00 H new ATOM 0 HG11 VAL A 309 1.222 -5.952 -17.885 1.00 25.00 H new ATOM 0 HG12 VAL A 309 2.264 -7.014 -16.908 1.00 25.00 H new ATOM 0 HG13 VAL A 309 1.576 -7.606 -18.439 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -1.217 -6.371 -18.039 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -0.934 -8.038 -18.595 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -1.958 -7.737 -17.171 1.00 25.00 H new ATOM 222 N GLU A 310 1.864 -8.344 -14.457 1.00 25.00 N ATOM 223 CA GLU A 310 3.151 -8.240 -13.778 1.00 25.00 C ATOM 224 C GLU A 310 3.534 -9.407 -12.887 1.00 25.00 C ATOM 225 O GLU A 310 4.670 -9.865 -12.905 1.00 25.00 O ATOM 226 CB GLU A 310 3.101 -7.009 -12.907 1.00 25.00 C ATOM 227 CG GLU A 310 4.431 -6.426 -12.650 1.00 25.00 C ATOM 228 CD GLU A 310 4.376 -5.399 -11.526 1.00 25.00 C ATOM 229 OE1 GLU A 310 4.000 -5.784 -10.400 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.678 -4.206 -11.748 1.00 25.00 O ATOM 0 H GLU A 310 1.100 -7.855 -13.991 1.00 25.00 H new ATOM 0 HA GLU A 310 3.901 -8.212 -14.569 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.469 -6.260 -13.384 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.633 -7.263 -11.956 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.133 -7.218 -12.389 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.806 -5.955 -13.559 1.00 25.00 H new ATOM 237 N ILE A 311 2.574 -9.882 -12.105 1.00 25.00 N ATOM 238 CA ILE A 311 2.796 -10.988 -11.171 1.00 25.00 C ATOM 239 C ILE A 311 3.116 -12.223 -12.006 1.00 25.00 C ATOM 240 O ILE A 311 3.685 -13.189 -11.519 1.00 25.00 O ATOM 241 CB ILE A 311 1.526 -11.211 -10.260 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.226 -9.948 -9.416 1.00 25.00 C ATOM 243 CG2 ILE A 311 1.678 -12.446 -9.332 1.00 25.00 C ATOM 244 CD1 ILE A 311 2.335 -9.515 -8.423 1.00 25.00 C ATOM 0 H ILE A 311 1.622 -9.516 -12.097 1.00 25.00 H new ATOM 0 HA ILE A 311 3.624 -10.771 -10.496 1.00 25.00 H new ATOM 0 HB ILE A 311 0.687 -11.402 -10.930 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.031 -9.119 -10.096 1.00 25.00 H new ATOM 0 HG13 ILE A 311 0.309 -10.121 -8.853 1.00 25.00 H new ATOM 0 HG21 ILE A 311 0.779 -12.558 -8.725 1.00 25.00 H new ATOM 0 HG22 ILE A 311 1.821 -13.341 -9.938 1.00 25.00 H new ATOM 0 HG23 ILE A 311 2.541 -12.308 -8.681 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.015 -8.621 -7.888 1.00 25.00 H new ATOM 0 HD12 ILE A 311 2.519 -10.319 -7.710 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.252 -9.301 -8.972 1.00 25.00 H new ATOM 256 N LYS A 312 2.754 -12.165 -13.281 1.00 25.00 N ATOM 257 CA LYS A 312 3.022 -13.243 -14.214 1.00 25.00 C ATOM 258 C LYS A 312 4.155 -12.999 -15.203 1.00 25.00 C ATOM 259 O LYS A 312 5.099 -13.736 -15.227 1.00 25.00 O ATOM 260 CB LYS A 312 1.762 -13.543 -14.993 1.00 25.00 C ATOM 261 CG LYS A 312 0.822 -14.487 -14.281 1.00 25.00 C ATOM 262 CD LYS A 312 -0.280 -14.926 -15.227 1.00 25.00 C ATOM 263 CE LYS A 312 -1.220 -15.895 -14.580 1.00 25.00 C ATOM 264 NZ LYS A 312 -0.544 -17.185 -14.236 1.00 25.00 N ATOM 0 H LYS A 312 2.267 -11.369 -13.694 1.00 25.00 H new ATOM 0 HA LYS A 312 3.348 -14.079 -13.595 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.240 -12.608 -15.197 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.034 -13.973 -15.957 1.00 25.00 H new ATOM 0 HG2 LYS A 312 1.371 -15.356 -13.919 1.00 25.00 H new ATOM 0 HG3 LYS A 312 0.391 -13.996 -13.409 1.00 25.00 H new ATOM 0 HD2 LYS A 312 -0.836 -14.052 -15.566 1.00 25.00 H new ATOM 0 HD3 LYS A 312 0.162 -15.385 -16.111 1.00 25.00 H new ATOM 0 HE2 LYS A 312 -1.634 -15.450 -13.675 1.00 25.00 H new ATOM 0 HE3 LYS A 312 -2.057 -16.091 -15.250 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 -1.260 -17.895 -13.981 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 0.001 -17.521 -15.056 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 0.098 -17.037 -13.431 1.00 25.00 H new ATOM 278 N GLU A 313 4.089 -12.005 -16.061 1.00 25.00 N ATOM 279 CA GLU A 313 5.064 -11.942 -17.152 1.00 25.00 C ATOM 280 C GLU A 313 6.482 -11.535 -16.803 1.00 25.00 C ATOM 281 O GLU A 313 7.369 -11.545 -17.647 1.00 25.00 O ATOM 282 CB GLU A 313 4.565 -11.025 -18.265 1.00 25.00 C ATOM 283 CG GLU A 313 3.135 -11.304 -18.767 1.00 25.00 C ATOM 284 CD GLU A 313 2.662 -10.284 -19.797 1.00 25.00 C ATOM 285 OE1 GLU A 313 3.433 -9.944 -20.717 1.00 25.00 O ATOM 286 OE2 GLU A 313 1.499 -9.827 -19.683 1.00 25.00 O ATOM 0 H GLU A 313 3.402 -11.251 -16.038 1.00 25.00 H new ATOM 0 HA GLU A 313 5.136 -12.984 -17.462 1.00 25.00 H new ATOM 0 HB2 GLU A 313 4.612 -9.995 -17.911 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.249 -11.103 -19.110 1.00 25.00 H new ATOM 0 HG2 GLU A 313 3.097 -12.301 -19.205 1.00 25.00 H new ATOM 0 HG3 GLU A 313 2.450 -11.302 -17.919 1.00 25.00 H new ATOM 293 N LEU A 314 6.697 -11.233 -15.540 1.00 25.00 N ATOM 294 CA LEU A 314 8.038 -11.029 -14.995 1.00 25.00 C ATOM 295 C LEU A 314 8.877 -12.325 -15.208 1.00 25.00 C ATOM 296 O LEU A 314 10.103 -12.305 -15.206 1.00 25.00 O ATOM 297 CB LEU A 314 7.875 -10.683 -13.515 1.00 25.00 C ATOM 298 CG LEU A 314 9.117 -10.635 -12.609 1.00 25.00 C ATOM 299 CD1 LEU A 314 10.092 -9.539 -13.055 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.676 -10.380 -11.168 1.00 25.00 C ATOM 0 H LEU A 314 5.950 -11.120 -14.854 1.00 25.00 H new ATOM 0 HA LEU A 314 8.567 -10.218 -15.495 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.391 -9.708 -13.459 1.00 25.00 H new ATOM 0 HB3 LEU A 314 7.184 -11.407 -13.084 1.00 25.00 H new ATOM 0 HG LEU A 314 9.635 -11.592 -12.680 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.959 -9.532 -12.394 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.417 -9.735 -14.077 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.595 -8.570 -13.012 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.552 -10.345 -10.520 1.00 25.00 H new ATOM 0 HD22 LEU A 314 8.145 -9.429 -11.113 1.00 25.00 H new ATOM 0 HD23 LEU A 314 8.016 -11.184 -10.842 1.00 25.00 H new