USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 30 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 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.0978 F(o=-0.76,f=-0.098) USER MOD Single : A 23 ASN : amide:sc= -0.291 X(o=-0.29,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.551 -1.800 -1.050 1.00 0.00 N ATOM 199 CA TYR A 19 -1.202 -3.126 -1.179 1.00 0.00 C ATOM 200 C TYR A 19 -2.300 -3.380 -0.129 1.00 0.00 C ATOM 201 O TYR A 19 -3.345 -3.937 -0.462 1.00 0.00 O ATOM 202 CB TYR A 19 -0.167 -4.258 -1.127 1.00 0.00 C ATOM 203 CG TYR A 19 0.687 -4.397 -2.393 1.00 0.00 C ATOM 204 CD1 TYR A 19 0.071 -4.438 -3.663 1.00 0.00 C ATOM 205 CD2 TYR A 19 2.086 -4.532 -2.263 1.00 0.00 C ATOM 206 CE1 TYR A 19 0.857 -4.604 -4.819 1.00 0.00 C ATOM 207 CE2 TYR A 19 2.883 -4.692 -3.413 1.00 0.00 C ATOM 208 CZ TYR A 19 2.259 -4.722 -4.679 1.00 0.00 C ATOM 209 OH TYR A 19 3.036 -4.820 -5.789 1.00 0.00 O ATOM 0 HA TYR A 19 -1.689 -3.116 -2.154 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.493 -4.091 -0.275 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.686 -5.200 -0.949 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.001 -4.342 -3.747 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.544 -4.513 -1.285 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.397 -4.641 -5.796 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.955 -4.790 -3.328 1.00 0.00 H new ATOM 0 HH TYR A 19 3.977 -4.893 -5.524 1.00 0.00 H new ATOM 212 N HIS A 20 -2.081 -2.965 1.119 1.00 0.00 N ATOM 213 CA HIS A 20 -3.134 -3.022 2.157 1.00 0.00 C ATOM 214 C HIS A 20 -4.160 -1.859 2.089 1.00 0.00 C ATOM 215 O HIS A 20 -5.264 -1.938 2.609 1.00 0.00 O ATOM 216 CB HIS A 20 -2.555 -3.228 3.564 1.00 0.00 C ATOM 217 CG HIS A 20 -1.827 -2.060 4.271 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.212 -0.789 4.326 1.00 0.00 N flip ATOM 219 CD2 HIS A 20 -0.799 -2.190 5.099 1.00 0.00 C flip ATOM 220 CE1 HIS A 20 -1.403 -0.125 5.139 1.00 0.00 C flip ATOM 221 NE2 HIS A 20 -0.551 -1.017 5.662 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.191 -2.586 1.444 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.717 -3.913 1.924 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.375 -3.540 4.211 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.856 -4.062 3.510 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.253 -3.103 5.284 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.426 0.936 5.342 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.161 -0.827 6.367 1.00 0.00 H new ATOM 225 N LEU A 21 -3.784 -0.809 1.356 1.00 0.00 N ATOM 226 CA LEU A 21 -4.587 0.418 1.149 1.00 0.00 C ATOM 227 C LEU A 21 -5.718 0.213 0.144 1.00 0.00 C ATOM 228 O LEU A 21 -6.858 0.600 0.410 1.00 0.00 O ATOM 229 CB LEU A 21 -3.652 1.561 0.734 1.00 0.00 C ATOM 230 CG LEU A 21 -4.379 2.831 0.244 1.00 0.00 C ATOM 231 CD1 LEU A 21 -5.111 3.546 1.381 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.403 3.769 -0.457 1.00 0.00 C ATOM 0 H LEU A 21 -2.887 -0.779 0.872 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.076 0.677 2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.019 1.823 1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.993 1.206 -0.058 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.137 2.520 -0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.609 4.434 0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.853 2.875 1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.394 3.839 2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.933 4.659 -0.796 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.614 4.059 0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.962 3.261 -1.315 1.00 0.00 H new ATOM 234 N GLU A 22 -5.400 -0.419 -0.990 1.00 0.00 N ATOM 235 CA GLU A 22 -6.405 -0.804 -2.006 1.00 0.00 C ATOM 236 C GLU A 22 -7.604 -1.585 -1.408 1.00 0.00 C ATOM 237 O GLU A 22 -8.748 -1.325 -1.775 1.00 0.00 O ATOM 238 CB GLU A 22 -5.788 -1.583 -3.179 1.00 0.00 C ATOM 239 CG GLU A 22 -4.961 -2.787 -2.713 1.00 0.00 C ATOM 240 CD GLU A 22 -4.965 -3.960 -3.697 1.00 0.00 C ATOM 241 OE1 GLU A 22 -5.996 -4.426 -4.174 1.00 0.00 O ATOM 242 OE2 GLU A 22 -3.780 -4.547 -3.933 1.00 0.00 O ATOM 0 H GLU A 22 -4.445 -0.681 -1.236 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.791 0.139 -2.394 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.583 -1.926 -3.841 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.154 -0.915 -3.762 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.932 -2.467 -2.548 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.346 -3.130 -1.752 1.00 0.00 H new ATOM 245 N ASN A 23 -7.328 -2.353 -0.353 1.00 0.00 N ATOM 246 CA ASN A 23 -8.369 -3.042 0.443 1.00 0.00 C ATOM 247 C ASN A 23 -9.388 -2.038 1.041 1.00 0.00 C ATOM 248 O ASN A 23 -10.578 -2.130 0.753 1.00 0.00 O ATOM 249 CB ASN A 23 -7.737 -3.905 1.535 1.00 0.00 C ATOM 250 CG ASN A 23 -8.774 -4.574 2.458 1.00 0.00 C ATOM 251 OD1 ASN A 23 -8.657 -4.576 3.669 1.00 0.00 O ATOM 252 ND2 ASN A 23 -9.881 -5.000 1.893 1.00 0.00 N ATOM 0 H ASN A 23 -6.379 -2.521 -0.019 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.919 -3.699 -0.231 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.124 -4.676 1.070 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.070 -3.287 2.136 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.652 -5.336 2.470 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.970 -4.994 0.877 1.00 0.00 H new ATOM 256 N GLU A 24 -8.856 -1.047 1.751 1.00 0.00 N ATOM 257 CA GLU A 24 -9.672 0.036 2.352 1.00 0.00 C ATOM 258 C GLU A 24 -10.428 0.807 1.255 1.00 0.00 C ATOM 259 O GLU A 24 -11.637 0.749 1.281 1.00 0.00 O ATOM 260 CB GLU A 24 -8.790 0.917 3.250 1.00 0.00 C ATOM 261 CG GLU A 24 -9.446 2.212 3.756 1.00 0.00 C ATOM 262 CD GLU A 24 -9.185 3.403 2.832 1.00 0.00 C ATOM 263 OE1 GLU A 24 -8.184 3.500 2.127 1.00 0.00 O ATOM 264 OE2 GLU A 24 -10.114 4.378 2.799 1.00 0.00 O ATOM 0 H GLU A 24 -7.856 -0.960 1.932 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.442 -0.382 3.000 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.477 0.328 4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.887 1.179 2.698 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.521 2.058 3.849 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.069 2.441 4.753 1.00 0.00 H new ATOM 267 N VAL A 25 -9.714 1.332 0.256 1.00 0.00 N ATOM 268 CA VAL A 25 -10.290 1.999 -0.939 1.00 0.00 C ATOM 269 C VAL A 25 -11.504 1.234 -1.510 1.00 0.00 C ATOM 270 O VAL A 25 -12.534 1.858 -1.753 1.00 0.00 O ATOM 271 CB VAL A 25 -9.204 2.288 -1.985 1.00 0.00 C ATOM 272 CG1 VAL A 25 -9.744 2.884 -3.292 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.174 3.277 -1.425 1.00 0.00 C ATOM 0 H VAL A 25 -8.694 1.310 0.245 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.685 2.965 -0.624 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.759 1.318 -2.208 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.917 3.060 -3.980 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.451 2.188 -3.744 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.248 3.827 -3.081 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.410 3.472 -2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.671 4.211 -1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.707 2.852 -0.536 1.00 0.00 H new ATOM 275 N ALA A 26 -11.433 -0.092 -1.534 1.00 0.00 N ATOM 276 CA ALA A 26 -12.542 -0.970 -1.959 1.00 0.00 C ATOM 277 C ALA A 26 -13.750 -0.925 -0.991 1.00 0.00 C ATOM 278 O ALA A 26 -14.787 -0.372 -1.353 1.00 0.00 O ATOM 279 CB ALA A 26 -12.025 -2.400 -2.164 1.00 0.00 C ATOM 0 H ALA A 26 -10.596 -0.605 -1.257 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.918 -0.593 -2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.848 -3.043 -2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.251 -2.401 -2.932 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.608 -2.774 -1.229 1.00 0.00 H new ATOM 281 N ARG A 27 -13.578 -1.403 0.243 1.00 0.00 N ATOM 282 CA ARG A 27 -14.613 -1.319 1.314 1.00 0.00 C ATOM 283 C ARG A 27 -15.143 0.109 1.549 1.00 0.00 C ATOM 284 O ARG A 27 -16.325 0.308 1.810 1.00 0.00 O ATOM 285 CB ARG A 27 -14.065 -1.938 2.598 1.00 0.00 C ATOM 286 CG ARG A 27 -14.597 -3.356 2.860 1.00 0.00 C ATOM 287 CD ARG A 27 -15.846 -3.381 3.759 1.00 0.00 C ATOM 288 NE ARG A 27 -15.554 -2.723 5.047 1.00 0.00 N ATOM 289 CZ ARG A 27 -14.782 -3.198 6.029 1.00 0.00 C ATOM 290 NH1 ARG A 27 -14.670 -4.498 6.293 1.00 0.00 N ATOM 291 NH2 ARG A 27 -13.720 -2.474 6.350 1.00 0.00 N ATOM 0 H ARG A 27 -12.719 -1.864 0.544 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.480 -1.888 0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.977 -1.969 2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -14.323 -1.298 3.442 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -14.834 -3.829 1.907 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -13.811 -3.951 3.325 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -16.673 -2.874 3.261 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -16.160 -4.411 3.930 1.00 0.00 H new ATOM 0 HE ARG A 27 -15.986 -1.812 5.204 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -15.186 -5.178 5.735 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -14.068 -4.814 7.053 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.528 -1.603 5.855 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.095 -2.787 7.092 1.00 0.00 H new ATOM 298 N LEU A 28 -14.280 1.102 1.338 1.00 0.00 N ATOM 299 CA LEU A 28 -14.598 2.541 1.301 1.00 0.00 C ATOM 300 C LEU A 28 -15.524 2.895 0.130 1.00 0.00 C ATOM 301 O LEU A 28 -16.622 3.400 0.341 1.00 0.00 O ATOM 302 CB LEU A 28 -13.274 3.322 1.259 1.00 0.00 C ATOM 303 CG LEU A 28 -13.386 4.766 0.783 1.00 0.00 C ATOM 304 CD1 LEU A 28 -13.988 5.666 1.862 1.00 0.00 C ATOM 305 CD2 LEU A 28 -12.027 5.316 0.337 1.00 0.00 C ATOM 0 H LEU A 28 -13.289 0.922 1.180 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.152 2.819 2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.837 3.318 2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.580 2.794 0.605 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.056 4.765 -0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.053 6.688 1.489 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -14.985 5.309 2.119 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -13.355 5.644 2.749 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.143 6.347 0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.328 5.281 1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.641 4.711 -0.484 1.00 0.00 H new ATOM 307 N LYS A 29 -15.096 2.616 -1.104 1.00 0.00 N ATOM 308 CA LYS A 29 -15.892 2.896 -2.310 1.00 0.00 C ATOM 309 C LYS A 29 -17.215 2.096 -2.335 1.00 0.00 C ATOM 310 O LYS A 29 -18.220 2.590 -2.849 1.00 0.00 O ATOM 311 CB LYS A 29 -15.029 2.638 -3.533 1.00 0.00 C ATOM 312 CG LYS A 29 -15.400 3.587 -4.673 1.00 0.00 C ATOM 313 CD LYS A 29 -14.143 4.218 -5.271 1.00 0.00 C ATOM 314 CE LYS A 29 -14.507 5.214 -6.373 1.00 0.00 C ATOM 315 NZ LYS A 29 -13.310 5.977 -6.774 1.00 0.00 N ATOM 0 H LYS A 29 -14.190 2.190 -1.299 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.194 3.943 -2.308 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.978 2.767 -3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.153 1.605 -3.859 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.944 3.043 -5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.066 4.367 -4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.578 4.725 -4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.498 3.439 -5.677 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.917 4.685 -7.233 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.281 5.895 -6.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.564 6.652 -7.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.937 6.495 -5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.584 5.323 -7.129 1.00 0.00 H new ATOM 320 N LYS A 30 -17.263 1.008 -1.577 1.00 0.00 N ATOM 321 CA LYS A 30 -18.508 0.266 -1.279 1.00 0.00 C ATOM 322 C LYS A 30 -19.531 1.109 -0.480 1.00 0.00 C ATOM 323 O LYS A 30 -20.735 1.047 -0.755 1.00 0.00 O ATOM 324 CB LYS A 30 -18.087 -1.060 -0.617 1.00 0.00 C ATOM 325 CG LYS A 30 -19.119 -1.765 0.265 1.00 0.00 C ATOM 326 CD LYS A 30 -18.979 -1.302 1.717 1.00 0.00 C ATOM 327 CE LYS A 30 -20.318 -0.997 2.393 1.00 0.00 C ATOM 328 NZ LYS A 30 -21.056 -2.252 2.617 1.00 0.00 N ATOM 0 H LYS A 30 -16.435 0.601 -1.141 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.063 0.039 -2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.790 -1.751 -1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -17.201 -0.868 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -20.124 -1.551 -0.097 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.982 -2.845 0.205 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.460 -2.073 2.287 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.354 -0.409 1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -20.150 -0.488 3.342 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.906 -0.324 1.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -21.965 -2.043 3.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -21.229 -2.721 1.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.496 -2.880 3.228 1.00 0.00 H new