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 38:sc= 0.232 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 -2.298 0.089 -10.972 1.00 25.00 N ATOM 102 CA SER A 303 -3.335 0.135 -12.010 1.00 25.00 C ATOM 103 C SER A 303 -4.208 -1.124 -12.059 1.00 25.00 C ATOM 104 O SER A 303 -5.353 -1.082 -12.475 1.00 25.00 O ATOM 105 CB SER A 303 -2.647 0.297 -13.341 1.00 25.00 C ATOM 106 OG SER A 303 -1.767 1.413 -13.315 1.00 25.00 O ATOM 0 HA SER A 303 -3.998 0.968 -11.777 1.00 25.00 H new ATOM 0 HB2 SER A 303 -2.089 -0.608 -13.581 1.00 25.00 H new ATOM 0 HB3 SER A 303 -3.390 0.431 -14.127 1.00 25.00 H new ATOM 0 HG SER A 303 -1.332 1.466 -12.439 1.00 25.00 H new ATOM 112 N GLY A 304 -3.654 -2.236 -11.604 1.00 25.00 N ATOM 113 CA GLY A 304 -4.462 -3.412 -11.294 1.00 25.00 C ATOM 114 C GLY A 304 -4.623 -4.607 -12.216 1.00 25.00 C ATOM 115 O GLY A 304 -4.853 -5.708 -11.720 1.00 25.00 O ATOM 0 H GLY A 304 -2.654 -2.353 -11.441 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -4.076 -3.805 -10.353 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.469 -3.044 -11.097 1.00 25.00 H new ATOM 119 N LYS A 305 -4.455 -4.459 -13.526 1.00 25.00 N ATOM 120 CA LYS A 305 -4.513 -5.636 -14.427 1.00 25.00 C ATOM 121 C LYS A 305 -3.331 -6.536 -14.084 1.00 25.00 C ATOM 122 O LYS A 305 -3.309 -7.739 -14.316 1.00 25.00 O ATOM 123 CB LYS A 305 -4.406 -5.216 -15.900 1.00 25.00 C ATOM 124 CG LYS A 305 -5.483 -4.245 -16.375 1.00 25.00 C ATOM 125 CD LYS A 305 -5.334 -4.009 -17.821 1.00 25.00 C ATOM 126 CE LYS A 305 -4.170 -3.109 -17.865 1.00 25.00 C ATOM 127 NZ LYS A 305 -3.892 -2.518 -19.228 1.00 25.00 N ATOM 0 H LYS A 305 -4.282 -3.568 -13.991 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.465 -6.149 -14.290 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -3.430 -4.759 -16.062 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -4.446 -6.111 -16.521 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -6.472 -4.651 -16.163 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -5.402 -3.303 -15.833 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -5.156 -4.934 -18.369 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -6.222 -3.549 -18.253 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -4.326 -2.297 -17.155 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -3.289 -3.658 -17.533 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -3.059 -1.898 -19.174 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -3.710 -3.284 -19.908 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -4.715 -1.965 -19.541 1.00 25.00 H new ATOM 141 N TYR A 306 -2.360 -5.866 -13.505 1.00 25.00 N ATOM 142 CA TYR A 306 -1.063 -6.365 -13.116 1.00 25.00 C ATOM 143 C TYR A 306 -1.085 -7.547 -12.170 1.00 25.00 C ATOM 144 O TYR A 306 -0.123 -8.297 -12.128 1.00 25.00 O ATOM 145 CB TYR A 306 -0.307 -5.168 -12.539 1.00 25.00 C ATOM 146 CG TYR A 306 -0.137 -4.109 -13.614 1.00 25.00 C ATOM 147 CD1 TYR A 306 -1.205 -3.257 -13.960 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.073 -3.975 -14.313 1.00 25.00 C ATOM 149 CE1 TYR A 306 -1.095 -2.330 -14.983 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.212 -3.023 -15.343 1.00 25.00 C ATOM 151 CZ TYR A 306 0.121 -2.203 -15.679 1.00 25.00 C ATOM 152 OH TYR A 306 0.240 -1.278 -16.686 1.00 25.00 O ATOM 0 H TYR A 306 -2.468 -4.878 -13.276 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.563 -6.781 -13.991 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.852 -4.755 -11.690 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.668 -5.485 -12.168 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -2.133 -3.329 -13.413 1.00 25.00 H new ATOM 0 HD2 TYR A 306 1.909 -4.610 -14.058 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.938 -1.708 -15.245 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.150 -2.924 -15.870 1.00 25.00 H new ATOM 0 HH TYR A 306 1.144 -1.319 -17.063 1.00 25.00 H new ATOM 162 N LYS A 307 -2.179 -7.749 -11.444 1.00 25.00 N ATOM 163 CA LYS A 307 -2.314 -8.946 -10.626 1.00 25.00 C ATOM 164 C LYS A 307 -2.084 -10.176 -11.501 1.00 25.00 C ATOM 165 O LYS A 307 -1.349 -11.073 -11.132 1.00 25.00 O ATOM 166 CB LYS A 307 -3.692 -8.990 -9.977 1.00 25.00 C ATOM 167 CG LYS A 307 -3.742 -9.808 -8.703 1.00 25.00 C ATOM 168 CD LYS A 307 -2.997 -9.163 -7.616 1.00 25.00 C ATOM 169 CE LYS A 307 -3.426 -9.931 -6.431 1.00 25.00 C ATOM 170 NZ LYS A 307 -3.031 -9.323 -5.111 1.00 25.00 N ATOM 0 H LYS A 307 -2.973 -7.110 -11.405 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.571 -8.932 -9.829 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -4.012 -7.972 -9.757 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.406 -9.401 -10.690 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -4.780 -9.948 -8.400 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.328 -10.799 -8.890 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -1.920 -9.225 -7.771 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -3.246 -8.106 -7.526 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -4.511 -10.037 -6.457 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -3.006 -10.935 -6.494 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -3.372 -9.926 -4.335 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -1.995 -9.246 -5.060 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -3.453 -8.376 -5.025 1.00 25.00 H new ATOM 184 N LYS A 308 -2.712 -10.202 -12.669 1.00 25.00 N ATOM 185 CA LYS A 308 -2.437 -11.234 -13.666 1.00 25.00 C ATOM 186 C LYS A 308 -1.234 -10.899 -14.551 1.00 25.00 C ATOM 187 O LYS A 308 -0.340 -11.703 -14.709 1.00 25.00 O ATOM 188 CB LYS A 308 -3.673 -11.469 -14.549 1.00 25.00 C ATOM 189 CG LYS A 308 -4.994 -11.509 -13.781 1.00 25.00 C ATOM 190 CD LYS A 308 -5.029 -12.683 -12.821 1.00 25.00 C ATOM 191 CE LYS A 308 -5.005 -13.991 -13.618 1.00 25.00 C ATOM 192 NZ LYS A 308 -4.802 -15.214 -12.753 1.00 25.00 N ATOM 0 H LYS A 308 -3.416 -9.521 -12.952 1.00 25.00 H new ATOM 0 HA LYS A 308 -2.194 -12.142 -13.113 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -3.725 -10.679 -15.299 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.549 -12.410 -15.085 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -5.126 -10.579 -13.228 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -5.825 -11.583 -14.483 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -4.175 -12.640 -12.145 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.926 -12.636 -12.204 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -5.942 -14.093 -14.165 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -4.207 -13.942 -14.359 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -4.795 -16.065 -13.351 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -3.895 -15.137 -12.250 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -5.576 -15.283 -12.062 1.00 25.00 H new ATOM 206 N VAL A 309 -1.252 -9.714 -15.145 1.00 25.00 N ATOM 207 CA VAL A 309 -0.271 -9.329 -16.174 1.00 25.00 C ATOM 208 C VAL A 309 1.188 -9.304 -15.708 1.00 25.00 C ATOM 209 O VAL A 309 2.040 -9.962 -16.290 1.00 25.00 O ATOM 210 CB VAL A 309 -0.623 -7.908 -16.754 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.388 -7.459 -17.796 1.00 25.00 C ATOM 212 CG2 VAL A 309 -2.030 -7.895 -17.377 1.00 25.00 C ATOM 0 H VAL A 309 -1.939 -8.990 -14.935 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.346 -10.111 -16.929 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.593 -7.213 -15.915 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.110 -6.474 -18.172 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.379 -7.409 -17.344 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.401 -8.172 -18.621 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -2.245 -6.901 -17.769 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -2.076 -8.622 -18.187 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.767 -8.152 -16.616 1.00 25.00 H new ATOM 222 N GLU A 310 1.473 -8.534 -14.672 1.00 25.00 N ATOM 223 CA GLU A 310 2.849 -8.316 -14.235 1.00 25.00 C ATOM 224 C GLU A 310 3.480 -9.595 -13.738 1.00 25.00 C ATOM 225 O GLU A 310 4.624 -9.884 -14.032 1.00 25.00 O ATOM 226 CB GLU A 310 2.846 -7.308 -13.097 1.00 25.00 C ATOM 227 CG GLU A 310 3.976 -6.298 -13.111 1.00 25.00 C ATOM 228 CD GLU A 310 3.900 -5.358 -11.908 1.00 25.00 C ATOM 229 OE1 GLU A 310 3.131 -4.364 -11.966 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.595 -5.608 -10.898 1.00 25.00 O ATOM 0 H GLU A 310 0.771 -8.047 -14.114 1.00 25.00 H new ATOM 0 HA GLU A 310 3.425 -7.952 -15.086 1.00 25.00 H new ATOM 0 HB2 GLU A 310 1.900 -6.767 -13.117 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.882 -7.853 -12.154 1.00 25.00 H new ATOM 0 HG2 GLU A 310 4.933 -6.820 -13.106 1.00 25.00 H new ATOM 0 HG3 GLU A 310 3.935 -5.717 -14.032 1.00 25.00 H new ATOM 237 N ILE A 311 2.713 -10.357 -12.975 1.00 25.00 N ATOM 238 CA ILE A 311 3.211 -11.594 -12.387 1.00 25.00 C ATOM 239 C ILE A 311 3.547 -12.586 -13.497 1.00 25.00 C ATOM 240 O ILE A 311 4.502 -13.352 -13.387 1.00 25.00 O ATOM 241 CB ILE A 311 2.158 -12.198 -11.400 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.795 -11.171 -10.297 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.675 -13.514 -10.765 1.00 25.00 C ATOM 244 CD1 ILE A 311 2.976 -10.674 -9.413 1.00 25.00 C ATOM 0 H ILE A 311 1.742 -10.142 -12.747 1.00 25.00 H new ATOM 0 HA ILE A 311 4.116 -11.381 -11.818 1.00 25.00 H new ATOM 0 HB ILE A 311 1.259 -12.430 -11.971 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.333 -10.305 -10.772 1.00 25.00 H new ATOM 0 HG13 ILE A 311 1.043 -11.617 -9.646 1.00 25.00 H new ATOM 0 HG21 ILE A 311 1.922 -13.910 -10.084 1.00 25.00 H new ATOM 0 HG22 ILE A 311 2.874 -14.243 -11.550 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.594 -13.315 -10.214 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.605 -9.960 -8.677 1.00 25.00 H new ATOM 0 HD12 ILE A 311 3.428 -11.522 -8.899 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.723 -10.191 -10.042 1.00 25.00 H new ATOM 256 N LYS A 312 2.776 -12.563 -14.576 1.00 25.00 N ATOM 257 CA LYS A 312 3.039 -13.483 -15.687 1.00 25.00 C ATOM 258 C LYS A 312 4.344 -13.106 -16.366 1.00 25.00 C ATOM 259 O LYS A 312 5.188 -13.959 -16.567 1.00 25.00 O ATOM 260 CB LYS A 312 1.909 -13.482 -16.727 1.00 25.00 C ATOM 261 CG LYS A 312 0.643 -14.285 -16.333 1.00 25.00 C ATOM 262 CD LYS A 312 0.850 -15.811 -16.247 1.00 25.00 C ATOM 263 CE LYS A 312 1.218 -16.461 -17.582 1.00 25.00 C ATOM 264 NZ LYS A 312 0.201 -16.373 -18.670 1.00 25.00 N ATOM 0 H LYS A 312 1.982 -11.937 -14.710 1.00 25.00 H new ATOM 0 HA LYS A 312 3.103 -14.487 -15.267 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.618 -12.450 -16.922 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.298 -13.885 -17.662 1.00 25.00 H new ATOM 0 HG2 LYS A 312 0.287 -13.925 -15.368 1.00 25.00 H new ATOM 0 HG3 LYS A 312 -0.143 -14.079 -17.060 1.00 25.00 H new ATOM 0 HD2 LYS A 312 1.637 -16.021 -15.522 1.00 25.00 H new ATOM 0 HD3 LYS A 312 -0.063 -16.271 -15.869 1.00 25.00 H new ATOM 0 HE2 LYS A 312 2.141 -16.005 -17.940 1.00 25.00 H new ATOM 0 HE3 LYS A 312 1.433 -17.514 -17.401 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 0.562 -16.847 -19.522 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 -0.678 -16.836 -18.362 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 0.008 -15.374 -18.885 1.00 25.00 H new ATOM 278 N GLU A 313 4.518 -11.848 -16.730 1.00 25.00 N ATOM 279 CA GLU A 313 5.737 -11.454 -17.441 1.00 25.00 C ATOM 280 C GLU A 313 6.987 -11.589 -16.582 1.00 25.00 C ATOM 281 O GLU A 313 8.038 -11.991 -17.068 1.00 25.00 O ATOM 282 CB GLU A 313 5.652 -10.002 -17.904 1.00 25.00 C ATOM 283 CG GLU A 313 4.548 -9.714 -18.916 1.00 25.00 C ATOM 284 CD GLU A 313 4.418 -8.220 -19.212 1.00 25.00 C ATOM 285 OE1 GLU A 313 5.430 -7.583 -19.566 1.00 25.00 O ATOM 286 OE2 GLU A 313 3.296 -7.683 -19.077 1.00 25.00 O ATOM 0 H GLU A 313 3.854 -11.094 -16.554 1.00 25.00 H new ATOM 0 HA GLU A 313 5.813 -12.131 -18.292 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.500 -9.366 -17.032 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.609 -9.719 -18.342 1.00 25.00 H new ATOM 0 HG2 GLU A 313 4.756 -10.250 -19.842 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.599 -10.092 -18.535 1.00 25.00 H new ATOM 293 N LEU A 314 6.869 -11.240 -15.310 1.00 25.00 N ATOM 294 CA LEU A 314 7.991 -11.258 -14.383 1.00 25.00 C ATOM 295 C LEU A 314 8.511 -12.673 -14.119 1.00 25.00 C ATOM 296 O LEU A 314 9.670 -12.848 -13.747 1.00 25.00 O ATOM 297 CB LEU A 314 7.527 -10.599 -13.075 1.00 25.00 C ATOM 298 CG LEU A 314 8.519 -10.491 -11.914 1.00 25.00 C ATOM 299 CD1 LEU A 314 9.737 -9.634 -12.278 1.00 25.00 C ATOM 300 CD2 LEU A 314 7.806 -9.892 -10.698 1.00 25.00 C ATOM 0 H LEU A 314 5.991 -10.936 -14.890 1.00 25.00 H new ATOM 0 HA LEU A 314 8.824 -10.709 -14.823 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.188 -9.591 -13.315 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.658 -11.151 -12.717 1.00 25.00 H new ATOM 0 HG LEU A 314 8.882 -11.493 -11.684 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.415 -9.584 -11.426 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.255 -10.080 -13.128 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.409 -8.628 -12.540 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.508 -9.813 -9.868 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.428 -8.901 -10.950 1.00 25.00 H new ATOM 0 HD23 LEU A 314 6.975 -10.535 -10.410 1.00 25.00 H new