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+ 173:sc= 0.813 (180deg=0.774) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -2.867 0.662 -12.030 1.00 25.00 N ATOM 102 CA SER A 303 -4.008 0.256 -12.863 1.00 25.00 C ATOM 103 C SER A 303 -4.586 -1.077 -12.399 1.00 25.00 C ATOM 104 O SER A 303 -5.783 -1.307 -12.493 1.00 25.00 O ATOM 105 CB SER A 303 -3.549 0.122 -14.304 1.00 25.00 C ATOM 106 OG SER A 303 -4.524 -0.510 -15.113 1.00 25.00 O ATOM 0 HA SER A 303 -4.784 1.017 -12.776 1.00 25.00 H new ATOM 0 HB2 SER A 303 -3.328 1.110 -14.708 1.00 25.00 H new ATOM 0 HB3 SER A 303 -2.622 -0.451 -14.338 1.00 25.00 H new ATOM 0 HG SER A 303 -4.193 -0.576 -16.033 1.00 25.00 H new ATOM 112 N GLY A 304 -3.734 -1.947 -11.876 1.00 25.00 N ATOM 113 CA GLY A 304 -4.231 -3.141 -11.205 1.00 25.00 C ATOM 114 C GLY A 304 -4.437 -4.426 -11.983 1.00 25.00 C ATOM 115 O GLY A 304 -4.545 -5.502 -11.392 1.00 25.00 O ATOM 0 H GLY A 304 -2.719 -1.854 -11.901 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -3.542 -3.364 -10.390 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.188 -2.882 -10.751 1.00 25.00 H new ATOM 119 N LYS A 305 -4.453 -4.339 -13.308 1.00 25.00 N ATOM 120 CA LYS A 305 -4.533 -5.525 -14.193 1.00 25.00 C ATOM 121 C LYS A 305 -3.340 -6.468 -13.934 1.00 25.00 C ATOM 122 O LYS A 305 -3.310 -7.627 -14.342 1.00 25.00 O ATOM 123 CB LYS A 305 -4.554 -5.046 -15.662 1.00 25.00 C ATOM 124 CG LYS A 305 -3.462 -4.013 -16.021 1.00 25.00 C ATOM 125 CD LYS A 305 -3.614 -3.562 -17.417 1.00 25.00 C ATOM 126 CE LYS A 305 -3.060 -4.700 -18.156 1.00 25.00 C ATOM 127 NZ LYS A 305 -2.910 -4.517 -19.648 1.00 25.00 N ATOM 0 H LYS A 305 -4.412 -3.453 -13.811 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.445 -6.084 -13.985 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -4.443 -5.913 -16.314 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -5.530 -4.610 -15.874 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -3.527 -3.158 -15.348 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -2.475 -4.455 -15.881 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -4.656 -3.374 -17.676 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -3.065 -2.640 -17.612 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -2.081 -4.935 -17.739 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -3.698 -5.566 -17.979 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -2.510 -5.382 -20.065 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -3.841 -4.327 -20.070 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -2.275 -3.716 -19.837 1.00 25.00 H new ATOM 141 N TYR A 306 -2.382 -5.909 -13.225 1.00 25.00 N ATOM 142 CA TYR A 306 -1.112 -6.494 -12.859 1.00 25.00 C ATOM 143 C TYR A 306 -1.165 -7.768 -12.051 1.00 25.00 C ATOM 144 O TYR A 306 -0.204 -8.515 -12.073 1.00 25.00 O ATOM 145 CB TYR A 306 -0.342 -5.421 -12.104 1.00 25.00 C ATOM 146 CG TYR A 306 0.028 -4.295 -13.037 1.00 25.00 C ATOM 147 CD1 TYR A 306 -0.947 -3.382 -13.487 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.343 -4.147 -13.500 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.639 -2.389 -14.382 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.677 -3.134 -14.402 1.00 25.00 C ATOM 151 CZ TYR A 306 0.680 -2.256 -14.854 1.00 25.00 C ATOM 152 OH TYR A 306 1.002 -1.268 -15.748 1.00 25.00 O ATOM 0 H TYR A 306 -2.480 -4.961 -12.862 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.628 -6.810 -13.783 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.947 -5.039 -11.282 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.558 -5.850 -11.664 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -1.959 -3.466 -13.119 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.109 -4.826 -13.154 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.407 -1.711 -14.724 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.694 -3.027 -14.749 1.00 25.00 H new ATOM 0 HH TYR A 306 1.956 -1.322 -15.966 1.00 25.00 H new ATOM 162 N LYS A 307 -2.271 -8.038 -11.361 1.00 25.00 N ATOM 163 CA LYS A 307 -2.406 -9.287 -10.618 1.00 25.00 C ATOM 164 C LYS A 307 -1.973 -10.485 -11.462 1.00 25.00 C ATOM 165 O LYS A 307 -1.137 -11.257 -11.035 1.00 25.00 O ATOM 166 CB LYS A 307 -3.837 -9.453 -10.121 1.00 25.00 C ATOM 167 CG LYS A 307 -3.971 -10.385 -8.932 1.00 25.00 C ATOM 168 CD LYS A 307 -3.435 -9.786 -7.696 1.00 25.00 C ATOM 169 CE LYS A 307 -3.365 -10.943 -6.770 1.00 25.00 C ATOM 170 NZ LYS A 307 -2.518 -10.718 -5.543 1.00 25.00 N ATOM 0 H LYS A 307 -3.077 -7.416 -11.301 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.744 -9.243 -9.753 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -4.233 -8.474 -9.849 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.453 -9.830 -10.937 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -5.021 -10.638 -8.786 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.445 -11.317 -9.141 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -2.455 -9.337 -7.857 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -4.086 -9.000 -7.312 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -4.376 -11.200 -6.455 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -2.972 -11.802 -7.313 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -2.525 -11.575 -4.954 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -1.542 -10.503 -5.830 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -2.902 -9.920 -4.998 1.00 25.00 H new ATOM 184 N LYS A 308 -2.531 -10.625 -12.659 1.00 25.00 N ATOM 185 CA LYS A 308 -2.035 -11.631 -13.601 1.00 25.00 C ATOM 186 C LYS A 308 -0.846 -11.138 -14.430 1.00 25.00 C ATOM 187 O LYS A 308 0.113 -11.857 -14.627 1.00 25.00 O ATOM 188 CB LYS A 308 -3.141 -12.133 -14.528 1.00 25.00 C ATOM 189 CG LYS A 308 -4.073 -13.092 -13.817 1.00 25.00 C ATOM 190 CD LYS A 308 -5.380 -12.427 -13.498 1.00 25.00 C ATOM 191 CE LYS A 308 -6.100 -12.124 -14.795 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.466 -11.521 -14.595 1.00 25.00 N ATOM 0 H LYS A 308 -3.314 -10.067 -13.000 1.00 25.00 H new ATOM 0 HA LYS A 308 -1.687 -12.460 -12.985 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -3.711 -11.285 -14.907 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -2.696 -12.629 -15.390 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -4.248 -13.967 -14.443 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -3.606 -13.446 -12.898 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -5.990 -13.076 -12.870 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.209 -11.508 -12.937 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -5.493 -11.440 -15.388 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -6.198 -13.044 -15.371 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -7.904 -11.338 -15.521 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -8.061 -12.181 -14.055 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.377 -10.627 -14.071 1.00 25.00 H new ATOM 206 N VAL A 309 -0.944 -9.915 -14.938 1.00 25.00 N ATOM 207 CA VAL A 309 0.030 -9.388 -15.911 1.00 25.00 C ATOM 208 C VAL A 309 1.467 -9.273 -15.411 1.00 25.00 C ATOM 209 O VAL A 309 2.377 -9.749 -16.059 1.00 25.00 O ATOM 210 CB VAL A 309 -0.410 -7.978 -16.417 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.627 -7.365 -17.356 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.770 -8.046 -17.110 1.00 25.00 C ATOM 0 H VAL A 309 -1.688 -9.261 -14.697 1.00 25.00 H new ATOM 0 HA VAL A 309 0.031 -10.133 -16.707 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.493 -7.335 -15.541 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.284 -6.384 -17.686 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.576 -7.260 -16.831 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.762 -8.013 -18.222 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -2.054 -7.051 -17.453 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.710 -8.721 -17.964 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.518 -8.415 -16.408 1.00 25.00 H new ATOM 222 N GLU A 310 1.677 -8.634 -14.274 1.00 25.00 N ATOM 223 CA GLU A 310 3.029 -8.399 -13.777 1.00 25.00 C ATOM 224 C GLU A 310 3.710 -9.700 -13.419 1.00 25.00 C ATOM 225 O GLU A 310 4.894 -9.884 -13.660 1.00 25.00 O ATOM 226 CB GLU A 310 2.961 -7.518 -12.547 1.00 25.00 C ATOM 227 CG GLU A 310 4.197 -6.667 -12.345 1.00 25.00 C ATOM 228 CD GLU A 310 4.061 -5.688 -11.171 1.00 25.00 C ATOM 229 OE1 GLU A 310 2.942 -5.182 -10.924 1.00 25.00 O ATOM 230 OE2 GLU A 310 5.076 -5.400 -10.507 1.00 25.00 O ATOM 0 H GLU A 310 0.935 -8.268 -13.677 1.00 25.00 H new ATOM 0 HA GLU A 310 3.606 -7.911 -14.562 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.090 -6.867 -12.624 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.814 -8.145 -11.668 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.055 -7.316 -12.173 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.400 -6.107 -13.258 1.00 25.00 H new ATOM 237 N ILE A 311 2.941 -10.614 -12.851 1.00 25.00 N ATOM 238 CA ILE A 311 3.463 -11.925 -12.492 1.00 25.00 C ATOM 239 C ILE A 311 3.836 -12.634 -13.787 1.00 25.00 C ATOM 240 O ILE A 311 4.834 -13.340 -13.857 1.00 25.00 O ATOM 241 CB ILE A 311 2.412 -12.751 -11.686 1.00 25.00 C ATOM 242 CG1 ILE A 311 2.014 -12.002 -10.391 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.951 -14.166 -11.354 1.00 25.00 C ATOM 244 CD1 ILE A 311 3.169 -11.714 -9.388 1.00 25.00 C ATOM 0 H ILE A 311 1.955 -10.474 -12.628 1.00 25.00 H new ATOM 0 HA ILE A 311 4.336 -11.820 -11.848 1.00 25.00 H new ATOM 0 HB ILE A 311 1.524 -12.867 -12.307 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.556 -11.053 -10.670 1.00 25.00 H new ATOM 0 HG13 ILE A 311 1.250 -12.586 -9.877 1.00 25.00 H new ATOM 0 HG21 ILE A 311 2.198 -14.719 -10.792 1.00 25.00 H new ATOM 0 HG22 ILE A 311 3.176 -14.696 -12.279 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.858 -14.079 -10.756 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.774 -11.186 -8.520 1.00 25.00 H new ATOM 0 HD12 ILE A 311 3.616 -12.655 -9.068 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.927 -11.099 -9.873 1.00 25.00 H new ATOM 256 N LYS A 312 3.041 -12.430 -14.830 1.00 25.00 N ATOM 257 CA LYS A 312 3.335 -13.047 -16.116 1.00 25.00 C ATOM 258 C LYS A 312 4.566 -12.469 -16.774 1.00 25.00 C ATOM 259 O LYS A 312 5.260 -13.194 -17.452 1.00 25.00 O ATOM 260 CB LYS A 312 2.163 -12.904 -17.086 1.00 25.00 C ATOM 261 CG LYS A 312 1.385 -14.197 -17.322 1.00 25.00 C ATOM 262 CD LYS A 312 2.246 -15.359 -17.896 1.00 25.00 C ATOM 263 CE LYS A 312 2.877 -15.061 -19.270 1.00 25.00 C ATOM 264 NZ LYS A 312 4.368 -15.314 -19.255 1.00 25.00 N ATOM 0 H LYS A 312 2.201 -11.852 -14.812 1.00 25.00 H new ATOM 0 HA LYS A 312 3.515 -14.099 -15.897 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.479 -12.146 -16.703 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.539 -12.540 -18.042 1.00 25.00 H new ATOM 0 HG2 LYS A 312 0.941 -14.519 -16.380 1.00 25.00 H new ATOM 0 HG3 LYS A 312 0.563 -13.994 -18.009 1.00 25.00 H new ATOM 0 HD2 LYS A 312 3.041 -15.592 -17.187 1.00 25.00 H new ATOM 0 HD3 LYS A 312 1.623 -16.250 -17.981 1.00 25.00 H new ATOM 0 HE2 LYS A 312 2.408 -15.684 -20.031 1.00 25.00 H new ATOM 0 HE3 LYS A 312 2.684 -14.024 -19.544 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 4.746 -15.220 -20.219 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 4.831 -14.621 -18.633 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 4.554 -16.275 -18.903 1.00 25.00 H new ATOM 278 N GLU A 313 4.832 -11.187 -16.592 1.00 25.00 N ATOM 279 CA GLU A 313 6.023 -10.556 -17.175 1.00 25.00 C ATOM 280 C GLU A 313 7.255 -10.986 -16.395 1.00 25.00 C ATOM 281 O GLU A 313 8.279 -11.328 -16.970 1.00 25.00 O ATOM 282 CB GLU A 313 5.900 -9.032 -17.125 1.00 25.00 C ATOM 283 CG GLU A 313 4.798 -8.465 -18.054 1.00 25.00 C ATOM 284 CD GLU A 313 4.326 -7.046 -17.676 1.00 25.00 C ATOM 285 OE1 GLU A 313 4.397 -6.664 -16.484 1.00 25.00 O ATOM 286 OE2 GLU A 313 3.864 -6.315 -18.584 1.00 25.00 O ATOM 0 H GLU A 313 4.245 -10.556 -16.047 1.00 25.00 H new ATOM 0 HA GLU A 313 6.112 -10.869 -18.215 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.691 -8.727 -16.100 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.858 -8.590 -17.400 1.00 25.00 H new ATOM 0 HG2 GLU A 313 5.172 -8.451 -19.078 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.941 -9.138 -18.037 1.00 25.00 H new ATOM 293 N LEU A 314 7.144 -10.993 -15.077 1.00 25.00 N ATOM 294 CA LEU A 314 8.232 -11.443 -14.216 1.00 25.00 C ATOM 295 C LEU A 314 8.538 -12.913 -14.538 1.00 25.00 C ATOM 296 O LEU A 314 9.693 -13.344 -14.540 1.00 25.00 O ATOM 297 CB LEU A 314 7.816 -11.244 -12.749 1.00 25.00 C ATOM 298 CG LEU A 314 8.720 -11.846 -11.660 1.00 25.00 C ATOM 299 CD1 LEU A 314 10.109 -11.202 -11.660 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.057 -11.651 -10.295 1.00 25.00 C ATOM 0 H LEU A 314 6.309 -10.691 -14.575 1.00 25.00 H new ATOM 0 HA LEU A 314 9.141 -10.866 -14.387 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.738 -10.172 -12.565 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.817 -11.662 -12.624 1.00 25.00 H new ATOM 0 HG LEU A 314 8.849 -12.908 -11.868 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.719 -11.653 -10.877 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.584 -11.362 -12.628 1.00 25.00 H new ATOM 0 HD13 LEU A 314 10.014 -10.132 -11.475 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.693 -12.076 -9.518 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.916 -10.586 -10.108 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.089 -12.152 -10.286 1.00 25.00 H new