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+ -128:sc= 0 (180deg=-1.77!) 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+ 175:sc= 0 (180deg=-0.0263) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -3.114 0.625 -11.967 1.00 25.00 N ATOM 102 CA SER A 303 -4.199 0.219 -12.867 1.00 25.00 C ATOM 103 C SER A 303 -4.744 -1.133 -12.423 1.00 25.00 C ATOM 104 O SER A 303 -5.922 -1.413 -12.569 1.00 25.00 O ATOM 105 CB SER A 303 -3.675 0.119 -14.289 1.00 25.00 C ATOM 106 OG SER A 303 -4.644 -0.413 -15.171 1.00 25.00 O ATOM 0 HA SER A 303 -4.997 0.961 -12.833 1.00 25.00 H new ATOM 0 HB2 SER A 303 -3.373 1.107 -14.635 1.00 25.00 H new ATOM 0 HB3 SER A 303 -2.785 -0.510 -14.305 1.00 25.00 H new ATOM 0 HG SER A 303 -4.271 -0.461 -16.076 1.00 25.00 H new ATOM 112 N GLY A 304 -3.878 -1.959 -11.853 1.00 25.00 N ATOM 113 CA GLY A 304 -4.345 -3.174 -11.201 1.00 25.00 C ATOM 114 C GLY A 304 -4.451 -4.461 -11.995 1.00 25.00 C ATOM 115 O GLY A 304 -4.524 -5.546 -11.418 1.00 25.00 O ATOM 0 H GLY A 304 -2.869 -1.815 -11.828 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -3.682 -3.366 -10.357 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.332 -2.963 -10.789 1.00 25.00 H new ATOM 119 N LYS A 305 -4.419 -4.359 -13.319 1.00 25.00 N ATOM 120 CA LYS A 305 -4.403 -5.538 -14.216 1.00 25.00 C ATOM 121 C LYS A 305 -3.188 -6.433 -13.894 1.00 25.00 C ATOM 122 O LYS A 305 -3.113 -7.600 -14.266 1.00 25.00 O ATOM 123 CB LYS A 305 -4.411 -5.075 -15.705 1.00 25.00 C ATOM 124 CG LYS A 305 -3.693 -3.726 -16.038 1.00 25.00 C ATOM 125 CD LYS A 305 -2.317 -3.936 -16.524 1.00 25.00 C ATOM 126 CE LYS A 305 -2.555 -4.393 -17.896 1.00 25.00 C ATOM 127 NZ LYS A 305 -1.305 -4.516 -18.753 1.00 25.00 N ATOM 0 H LYS A 305 -4.403 -3.466 -13.812 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.301 -6.134 -14.052 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -3.951 -5.860 -16.305 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -5.449 -4.994 -16.028 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -4.266 -3.188 -16.793 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -3.671 -3.098 -15.147 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -1.728 -3.020 -16.494 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -1.782 -4.679 -15.932 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -3.051 -5.363 -17.860 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -3.244 -3.701 -18.380 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -1.442 -3.996 -19.643 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -0.492 -4.118 -18.241 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -1.125 -5.519 -18.962 1.00 25.00 H new ATOM 141 N TYR A 306 -2.267 -5.831 -13.167 1.00 25.00 N ATOM 142 CA TYR A 306 -0.992 -6.381 -12.745 1.00 25.00 C ATOM 143 C TYR A 306 -1.039 -7.693 -11.987 1.00 25.00 C ATOM 144 O TYR A 306 -0.082 -8.441 -12.052 1.00 25.00 O ATOM 145 CB TYR A 306 -0.297 -5.308 -11.899 1.00 25.00 C ATOM 146 CG TYR A 306 0.071 -4.120 -12.751 1.00 25.00 C ATOM 147 CD1 TYR A 306 -0.918 -3.253 -13.262 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.408 -3.874 -13.087 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.593 -2.228 -14.111 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.756 -2.837 -13.955 1.00 25.00 C ATOM 151 CZ TYR A 306 0.749 -2.015 -14.479 1.00 25.00 C ATOM 152 OH TYR A 306 1.069 -1.000 -15.342 1.00 25.00 O ATOM 0 H TYR A 306 -2.399 -4.877 -12.832 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.447 -6.636 -13.654 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.955 -4.992 -11.089 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.599 -5.724 -11.438 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -1.950 -3.400 -12.979 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.184 -4.497 -12.667 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.367 -1.583 -14.498 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.790 -2.670 -14.220 1.00 25.00 H new ATOM 0 HH TYR A 306 2.038 -0.990 -15.490 1.00 25.00 H new ATOM 162 N LYS A 307 -2.130 -7.999 -11.290 1.00 25.00 N ATOM 163 CA LYS A 307 -2.219 -9.270 -10.585 1.00 25.00 C ATOM 164 C LYS A 307 -1.881 -10.457 -11.481 1.00 25.00 C ATOM 165 O LYS A 307 -1.062 -11.275 -11.117 1.00 25.00 O ATOM 166 CB LYS A 307 -3.598 -9.433 -9.957 1.00 25.00 C ATOM 167 CG LYS A 307 -3.623 -10.375 -8.767 1.00 25.00 C ATOM 168 CD LYS A 307 -2.917 -9.806 -7.597 1.00 25.00 C ATOM 169 CE LYS A 307 -2.745 -10.982 -6.701 1.00 25.00 C ATOM 170 NZ LYS A 307 -1.618 -10.852 -5.709 1.00 25.00 N ATOM 0 H LYS A 307 -2.948 -7.397 -11.200 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.471 -9.255 -9.792 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -3.961 -8.455 -9.642 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.290 -9.801 -10.714 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -4.657 -10.591 -8.497 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.161 -11.322 -9.044 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -1.958 -9.370 -7.878 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -3.499 -9.017 -7.120 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -3.675 -11.147 -6.156 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -2.573 -11.867 -7.313 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -1.568 -11.712 -5.126 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -0.720 -10.726 -6.218 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -1.787 -10.028 -5.097 1.00 25.00 H new ATOM 184 N LYS A 308 -2.501 -10.543 -12.651 1.00 25.00 N ATOM 185 CA LYS A 308 -2.106 -11.561 -13.629 1.00 25.00 C ATOM 186 C LYS A 308 -0.931 -11.118 -14.501 1.00 25.00 C ATOM 187 O LYS A 308 -0.051 -11.900 -14.803 1.00 25.00 O ATOM 188 CB LYS A 308 -3.282 -11.979 -14.512 1.00 25.00 C ATOM 189 CG LYS A 308 -4.238 -12.903 -13.779 1.00 25.00 C ATOM 190 CD LYS A 308 -5.472 -12.161 -13.342 1.00 25.00 C ATOM 191 CE LYS A 308 -6.244 -11.738 -14.573 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.539 -11.038 -14.250 1.00 25.00 N ATOM 0 H LYS A 308 -3.265 -9.935 -12.947 1.00 25.00 H new ATOM 0 HA LYS A 308 -1.779 -12.422 -13.047 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -3.819 -11.091 -14.846 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -2.906 -12.479 -15.405 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -4.518 -13.732 -14.428 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -3.740 -13.333 -12.910 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -6.090 -12.796 -12.708 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.198 -11.288 -12.749 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -5.621 -11.076 -15.175 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -6.456 -12.617 -15.181 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -8.020 -10.774 -15.133 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -8.150 -11.675 -13.700 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.341 -10.182 -13.694 1.00 25.00 H new ATOM 206 N VAL A 309 -0.951 -9.862 -14.927 1.00 25.00 N ATOM 207 CA VAL A 309 0.019 -9.360 -15.910 1.00 25.00 C ATOM 208 C VAL A 309 1.464 -9.288 -15.435 1.00 25.00 C ATOM 209 O VAL A 309 2.346 -9.789 -16.095 1.00 25.00 O ATOM 210 CB VAL A 309 -0.371 -7.928 -16.380 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.668 -7.349 -17.333 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.742 -7.923 -17.053 1.00 25.00 C ATOM 0 H VAL A 309 -1.626 -9.166 -14.611 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.026 -10.098 -16.711 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.411 -7.302 -15.489 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.363 -6.349 -17.640 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.633 -7.295 -16.830 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.752 -7.989 -18.212 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -1.988 -6.910 -17.371 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.723 -8.581 -17.922 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.495 -8.275 -16.348 1.00 25.00 H new ATOM 222 N GLU A 310 1.712 -8.650 -14.307 1.00 25.00 N ATOM 223 CA GLU A 310 3.076 -8.427 -13.858 1.00 25.00 C ATOM 224 C GLU A 310 3.733 -9.726 -13.443 1.00 25.00 C ATOM 225 O GLU A 310 4.920 -9.926 -13.634 1.00 25.00 O ATOM 226 CB GLU A 310 3.050 -7.469 -12.688 1.00 25.00 C ATOM 227 CG GLU A 310 4.307 -6.642 -12.566 1.00 25.00 C ATOM 228 CD GLU A 310 4.121 -5.422 -11.663 1.00 25.00 C ATOM 229 OE1 GLU A 310 3.457 -5.530 -10.608 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.619 -4.327 -12.025 1.00 25.00 O ATOM 0 H GLU A 310 0.993 -8.278 -13.687 1.00 25.00 H new ATOM 0 HA GLU A 310 3.656 -8.007 -14.679 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.194 -6.803 -12.792 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.904 -8.034 -11.767 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.110 -7.264 -12.170 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.618 -6.312 -13.557 1.00 25.00 H new ATOM 237 N ILE A 311 2.934 -10.623 -12.888 1.00 25.00 N ATOM 238 CA ILE A 311 3.425 -11.937 -12.494 1.00 25.00 C ATOM 239 C ILE A 311 3.812 -12.683 -13.769 1.00 25.00 C ATOM 240 O ILE A 311 4.751 -13.465 -13.777 1.00 25.00 O ATOM 241 CB ILE A 311 2.347 -12.721 -11.680 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.989 -11.952 -10.383 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.827 -14.156 -11.341 1.00 25.00 C ATOM 244 CD1 ILE A 311 3.158 -11.717 -9.383 1.00 25.00 C ATOM 0 H ILE A 311 1.944 -10.467 -12.700 1.00 25.00 H new ATOM 0 HA ILE A 311 4.291 -11.838 -11.840 1.00 25.00 H new ATOM 0 HB ILE A 311 1.455 -12.805 -12.300 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.575 -10.983 -10.662 1.00 25.00 H new ATOM 0 HG13 ILE A 311 1.200 -12.499 -9.866 1.00 25.00 H new ATOM 0 HG21 ILE A 311 2.053 -14.674 -10.774 1.00 25.00 H new ATOM 0 HG22 ILE A 311 3.027 -14.700 -12.264 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.739 -14.104 -10.746 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.790 -11.170 -8.515 1.00 25.00 H new ATOM 0 HD12 ILE A 311 3.561 -12.678 -9.063 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.943 -11.138 -9.870 1.00 25.00 H new ATOM 256 N LYS A 312 3.100 -12.422 -14.857 1.00 25.00 N ATOM 257 CA LYS A 312 3.427 -13.052 -16.136 1.00 25.00 C ATOM 258 C LYS A 312 4.698 -12.464 -16.715 1.00 25.00 C ATOM 259 O LYS A 312 5.558 -13.196 -17.152 1.00 25.00 O ATOM 260 CB LYS A 312 2.300 -12.878 -17.148 1.00 25.00 C ATOM 261 CG LYS A 312 1.570 -14.171 -17.411 1.00 25.00 C ATOM 262 CD LYS A 312 0.562 -14.070 -18.566 1.00 25.00 C ATOM 263 CE LYS A 312 1.218 -13.812 -19.945 1.00 25.00 C ATOM 264 NZ LYS A 312 2.243 -14.846 -20.330 1.00 25.00 N ATOM 0 H LYS A 312 2.302 -11.787 -14.884 1.00 25.00 H new ATOM 0 HA LYS A 312 3.568 -14.115 -15.941 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.595 -12.132 -16.780 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.709 -12.496 -18.083 1.00 25.00 H new ATOM 0 HG2 LYS A 312 2.296 -14.952 -17.638 1.00 25.00 H new ATOM 0 HG3 LYS A 312 1.046 -14.476 -16.505 1.00 25.00 H new ATOM 0 HD2 LYS A 312 -0.014 -14.994 -18.615 1.00 25.00 H new ATOM 0 HD3 LYS A 312 -0.142 -13.266 -18.353 1.00 25.00 H new ATOM 0 HE2 LYS A 312 0.440 -13.783 -20.708 1.00 25.00 H new ATOM 0 HE3 LYS A 312 1.691 -12.830 -19.934 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 2.579 -14.659 -21.296 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 3.046 -14.802 -19.670 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 1.814 -15.792 -20.290 1.00 25.00 H new ATOM 278 N GLU A 313 4.810 -11.147 -16.702 1.00 25.00 N ATOM 279 CA GLU A 313 5.986 -10.462 -17.243 1.00 25.00 C ATOM 280 C GLU A 313 7.237 -10.919 -16.482 1.00 25.00 C ATOM 281 O GLU A 313 8.283 -11.184 -17.070 1.00 25.00 O ATOM 282 CB GLU A 313 5.796 -8.941 -17.115 1.00 25.00 C ATOM 283 CG GLU A 313 4.703 -8.371 -18.060 1.00 25.00 C ATOM 284 CD GLU A 313 4.178 -6.979 -17.651 1.00 25.00 C ATOM 285 OE1 GLU A 313 4.361 -6.563 -16.485 1.00 25.00 O ATOM 286 OE2 GLU A 313 3.552 -6.304 -18.509 1.00 25.00 O ATOM 0 H GLU A 313 4.100 -10.522 -16.322 1.00 25.00 H new ATOM 0 HA GLU A 313 6.109 -10.710 -18.297 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.535 -8.701 -16.084 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.743 -8.445 -17.328 1.00 25.00 H new ATOM 0 HG2 GLU A 313 5.107 -8.312 -19.071 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.866 -9.068 -18.091 1.00 25.00 H new ATOM 293 N LEU A 314 7.111 -11.031 -15.168 1.00 25.00 N ATOM 294 CA LEU A 314 8.202 -11.504 -14.320 1.00 25.00 C ATOM 295 C LEU A 314 8.457 -13.008 -14.532 1.00 25.00 C ATOM 296 O LEU A 314 9.592 -13.467 -14.472 1.00 25.00 O ATOM 297 CB LEU A 314 7.855 -11.197 -12.855 1.00 25.00 C ATOM 298 CG LEU A 314 8.817 -11.719 -11.775 1.00 25.00 C ATOM 299 CD1 LEU A 314 10.217 -11.111 -11.919 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.249 -11.387 -10.394 1.00 25.00 C ATOM 0 H LEU A 314 6.258 -10.799 -14.660 1.00 25.00 H new ATOM 0 HA LEU A 314 9.123 -10.987 -14.588 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.782 -10.115 -12.746 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.865 -11.606 -12.651 1.00 25.00 H new ATOM 0 HG LEU A 314 8.912 -12.798 -11.896 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.867 -11.505 -11.138 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.627 -11.368 -12.896 1.00 25.00 H new ATOM 0 HD13 LEU A 314 10.154 -10.027 -11.826 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.927 -11.755 -9.624 1.00 25.00 H new ATOM 0 HD22 LEU A 314 8.140 -10.307 -10.296 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.275 -11.862 -10.277 1.00 25.00 H new