USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 Set 1.1: A 25 ASN : amide:sc= -0.366 K(o=-0.37,f=-2.2) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 11:sc= -1.4 USER MOD Set 2.2: A 18 CYS SG : rot -55:sc= 0.971 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.01 K(o=-1.4,f=-7.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0.297 K(o=0.3,f=-1.7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0797 K(o=-0.08,f=-1.7!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.47) USER MOD Single : A 32 GLN : amide:sc= -2.83 K(o=-2.8,f=-2.2) USER MOD Single : A 33 LYS NZ :NH3+ -125:sc= -0.07 (180deg=-1.15) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.126 -5.594 -0.164 1.00 0.00 N ATOM 149 CA TYR A 13 -9.986 -4.888 -0.736 1.00 0.00 C ATOM 150 C TYR A 13 -8.672 -5.524 -0.292 1.00 0.00 C ATOM 151 O TYR A 13 -8.172 -5.249 0.798 1.00 0.00 O ATOM 152 CB TYR A 13 -10.015 -3.414 -0.327 1.00 0.00 C ATOM 153 CG TYR A 13 -11.406 -2.823 -0.291 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.280 -2.987 -1.358 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.847 -2.102 0.812 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.552 -2.448 -1.329 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.118 -1.561 0.851 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.966 -1.736 -0.222 1.00 0.00 C ATOM 159 OH TYR A 13 -15.233 -1.199 -0.189 1.00 0.00 O ATOM 0 HA TYR A 13 -10.055 -4.959 -1.822 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.559 -3.310 0.658 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.403 -2.840 -1.023 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.960 -3.545 -2.225 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.185 -1.962 1.654 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.218 -2.583 -2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.445 -1.004 1.717 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.367 -0.729 0.661 1.00 0.00 H new ATOM 169 N LYS A 14 -8.118 -6.377 -1.147 1.00 0.00 N ATOM 170 CA LYS A 14 -6.861 -7.053 -0.847 1.00 0.00 C ATOM 171 C LYS A 14 -5.670 -6.198 -1.266 1.00 0.00 C ATOM 172 O LYS A 14 -5.670 -5.600 -2.343 1.00 0.00 O ATOM 173 CB LYS A 14 -6.805 -8.408 -1.557 1.00 0.00 C ATOM 174 CG LYS A 14 -5.664 -9.294 -1.086 1.00 0.00 C ATOM 175 CD LYS A 14 -5.178 -10.213 -2.195 1.00 0.00 C ATOM 176 CE LYS A 14 -4.179 -9.511 -3.103 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.534 -10.457 -4.054 1.00 0.00 N ATOM 0 H LYS A 14 -8.520 -6.617 -2.053 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.811 -7.212 0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.749 -8.931 -1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.707 -8.243 -2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.839 -8.672 -0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.993 -9.891 -0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.715 -11.098 -1.759 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.029 -10.556 -2.784 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.686 -8.724 -3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.413 -9.028 -2.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.861 -9.940 -4.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.028 -11.194 -3.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.262 -10.899 -4.651 1.00 0.00 H new ATOM 191 N CYS A 15 -4.655 -6.145 -0.410 1.00 0.00 N ATOM 192 CA CYS A 15 -3.456 -5.365 -0.692 1.00 0.00 C ATOM 193 C CYS A 15 -2.550 -6.095 -1.679 1.00 0.00 C ATOM 194 O CYS A 15 -1.713 -6.906 -1.285 1.00 0.00 O ATOM 195 CB CYS A 15 -2.692 -5.079 0.603 1.00 0.00 C ATOM 196 SG CYS A 15 -1.415 -3.790 0.444 1.00 0.00 S ATOM 0 H CYS A 15 -4.639 -6.633 0.485 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.765 -4.421 -1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.403 -4.778 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.222 -6.001 0.946 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.548 -3.186 -0.700 1.00 0.00 H new ATOM 201 N ASN A 16 -2.725 -5.801 -2.963 1.00 0.00 N ATOM 202 CA ASN A 16 -1.924 -6.430 -4.007 1.00 0.00 C ATOM 203 C ASN A 16 -0.436 -6.333 -3.683 1.00 0.00 C ATOM 204 O ASN A 16 0.380 -7.064 -4.244 1.00 0.00 O ATOM 205 CB ASN A 16 -2.206 -5.774 -5.360 1.00 0.00 C ATOM 206 CG ASN A 16 -2.533 -4.299 -5.231 1.00 0.00 C ATOM 207 OD1 ASN A 16 -3.660 -3.928 -4.901 1.00 0.00 O ATOM 208 ND2 ASN A 16 -1.546 -3.449 -5.491 1.00 0.00 N ATOM 0 H ASN A 16 -3.414 -5.131 -3.306 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.200 -7.483 -4.057 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.338 -5.895 -6.007 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.038 -6.287 -5.843 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.706 -2.444 -5.420 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.628 -3.801 -5.761 1.00 0.00 H new ATOM 215 N GLU A 17 -0.091 -5.426 -2.774 1.00 0.00 N ATOM 216 CA GLU A 17 1.299 -5.235 -2.377 1.00 0.00 C ATOM 217 C GLU A 17 1.784 -6.399 -1.517 1.00 0.00 C ATOM 218 O GLU A 17 2.758 -7.072 -1.856 1.00 0.00 O ATOM 219 CB GLU A 17 1.456 -3.920 -1.610 1.00 0.00 C ATOM 220 CG GLU A 17 0.755 -2.744 -2.268 1.00 0.00 C ATOM 221 CD GLU A 17 1.405 -2.334 -3.576 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.558 -2.747 -3.820 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.760 -1.601 -4.354 1.00 0.00 O ATOM 0 H GLU A 17 -0.754 -4.813 -2.299 1.00 0.00 H new ATOM 0 HA GLU A 17 1.907 -5.196 -3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.063 -4.048 -0.601 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.517 -3.691 -1.512 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.288 -3.003 -2.451 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.757 -1.895 -1.584 1.00 0.00 H new ATOM 230 N CYS A 18 1.099 -6.629 -0.402 1.00 0.00 N ATOM 231 CA CYS A 18 1.458 -7.710 0.507 1.00 0.00 C ATOM 232 C CYS A 18 0.469 -8.866 0.397 1.00 0.00 C ATOM 233 O CYS A 18 0.861 -10.032 0.361 1.00 0.00 O ATOM 234 CB CYS A 18 1.503 -7.198 1.949 1.00 0.00 C ATOM 235 SG CYS A 18 -0.019 -6.352 2.484 1.00 0.00 S ATOM 0 H CYS A 18 0.291 -6.080 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 18 2.446 -8.074 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.693 -8.039 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.344 -6.512 2.054 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.294 -5.388 1.656 1.00 0.00 H new ATOM 240 N GLY A 19 -0.818 -8.534 0.343 1.00 0.00 N ATOM 241 CA GLY A 19 -1.843 -9.555 0.237 1.00 0.00 C ATOM 242 C GLY A 19 -2.851 -9.485 1.368 1.00 0.00 C ATOM 243 O GLY A 19 -3.729 -10.340 1.482 1.00 0.00 O ATOM 0 H GLY A 19 -1.168 -7.576 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.362 -9.447 -0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.373 -10.538 0.234 1.00 0.00 H new ATOM 247 N LYS A 20 -2.724 -8.463 2.208 1.00 0.00 N ATOM 248 CA LYS A 20 -3.630 -8.283 3.336 1.00 0.00 C ATOM 249 C LYS A 20 -5.036 -7.937 2.856 1.00 0.00 C ATOM 250 O LYS A 20 -5.304 -7.915 1.654 1.00 0.00 O ATOM 251 CB LYS A 20 -3.111 -7.181 4.263 1.00 0.00 C ATOM 252 CG LYS A 20 -2.132 -7.679 5.312 1.00 0.00 C ATOM 253 CD LYS A 20 -2.034 -6.717 6.484 1.00 0.00 C ATOM 254 CE LYS A 20 -3.157 -6.943 7.485 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.890 -8.115 8.364 1.00 0.00 N ATOM 0 H LYS A 20 -2.002 -7.747 2.129 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.674 -9.222 3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.626 -6.411 3.662 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.957 -6.710 4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.448 -8.659 5.670 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.148 -7.806 4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.072 -6.843 6.980 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.072 -5.691 6.118 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.282 -6.050 8.098 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.094 -7.096 6.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.678 -8.235 9.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.796 -8.971 7.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.009 -7.958 8.894 1.00 0.00 H new ATOM 269 N VAL A 21 -5.930 -7.668 3.801 1.00 0.00 N ATOM 270 CA VAL A 21 -7.308 -7.321 3.474 1.00 0.00 C ATOM 271 C VAL A 21 -7.894 -6.365 4.507 1.00 0.00 C ATOM 272 O VAL A 21 -7.467 -6.344 5.662 1.00 0.00 O ATOM 273 CB VAL A 21 -8.197 -8.575 3.388 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.084 -9.217 2.014 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.827 -9.566 4.481 1.00 0.00 C ATOM 0 H VAL A 21 -5.725 -7.684 4.800 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.289 -6.831 2.500 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.234 -8.275 3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.719 -10.102 1.972 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.403 -8.505 1.252 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.049 -9.505 1.831 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.465 -10.446 4.405 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.785 -9.863 4.365 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.966 -9.100 5.457 1.00 0.00 H new ATOM 285 N PHE A 22 -8.875 -5.575 4.085 1.00 0.00 N ATOM 286 CA PHE A 22 -9.521 -4.616 4.973 1.00 0.00 C ATOM 287 C PHE A 22 -11.015 -4.522 4.679 1.00 0.00 C ATOM 288 O PHE A 22 -11.498 -5.062 3.683 1.00 0.00 O ATOM 289 CB PHE A 22 -8.873 -3.237 4.827 1.00 0.00 C ATOM 290 CG PHE A 22 -7.372 -3.274 4.856 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.659 -3.845 3.814 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.673 -2.737 5.926 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.278 -3.880 3.839 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.292 -2.769 5.956 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.593 -3.341 4.911 1.00 0.00 C ATOM 0 H PHE A 22 -9.240 -5.580 3.133 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.392 -4.964 5.998 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.199 -2.789 3.889 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.228 -2.591 5.630 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.189 -4.267 2.973 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.214 -2.288 6.746 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.734 -4.329 3.021 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.760 -2.347 6.796 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.514 -3.367 4.932 1.00 0.00 H new ATOM 305 N SER A 23 -11.742 -3.833 5.552 1.00 0.00 N ATOM 306 CA SER A 23 -13.182 -3.671 5.390 1.00 0.00 C ATOM 307 C SER A 23 -13.499 -2.432 4.558 1.00 0.00 C ATOM 308 O SER A 23 -14.301 -2.486 3.625 1.00 0.00 O ATOM 309 CB SER A 23 -13.863 -3.570 6.756 1.00 0.00 C ATOM 310 OG SER A 23 -15.214 -3.992 6.685 1.00 0.00 O ATOM 0 H SER A 23 -11.357 -3.378 6.380 1.00 0.00 H new ATOM 0 HA SER A 23 -13.564 -4.547 4.866 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.325 -4.182 7.480 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.818 -2.541 7.113 1.00 0.00 H new ATOM 0 HG SER A 23 -15.626 -3.920 7.571 1.00 0.00 H new ATOM 316 N ARG A 24 -12.864 -1.317 4.903 1.00 0.00 N ATOM 317 CA ARG A 24 -13.079 -0.064 4.190 1.00 0.00 C ATOM 318 C ARG A 24 -11.831 0.338 3.408 1.00 0.00 C ATOM 319 O ARG A 24 -10.711 0.216 3.903 1.00 0.00 O ATOM 320 CB ARG A 24 -13.458 1.047 5.171 1.00 0.00 C ATOM 321 CG ARG A 24 -14.587 0.667 6.116 1.00 0.00 C ATOM 322 CD ARG A 24 -15.017 1.847 6.973 1.00 0.00 C ATOM 323 NE ARG A 24 -15.495 2.965 6.165 1.00 0.00 N ATOM 324 CZ ARG A 24 -16.328 3.896 6.619 1.00 0.00 C ATOM 325 NH1 ARG A 24 -16.771 3.842 7.867 1.00 0.00 N ATOM 326 NH2 ARG A 24 -16.718 4.883 5.822 1.00 0.00 N ATOM 0 H ARG A 24 -12.197 -1.256 5.672 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.897 -0.212 3.485 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.580 1.317 5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.750 1.933 4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.439 0.305 5.540 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.265 -0.152 6.758 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.805 1.531 7.656 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.177 2.175 7.585 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.172 3.036 5.200 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.473 3.085 8.482 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.410 4.558 8.213 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.379 4.927 4.861 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.357 5.597 6.170 1.00 0.00 H new ATOM 340 N ASN A 25 -12.034 0.815 2.185 1.00 0.00 N ATOM 341 CA ASN A 25 -10.926 1.233 1.334 1.00 0.00 C ATOM 342 C ASN A 25 -10.114 2.339 2.002 1.00 0.00 C ATOM 343 O ASN A 25 -8.900 2.427 1.821 1.00 0.00 O ATOM 344 CB ASN A 25 -11.450 1.716 -0.020 1.00 0.00 C ATOM 345 CG ASN A 25 -12.044 3.109 0.053 1.00 0.00 C ATOM 346 OD1 ASN A 25 -12.856 3.405 0.930 1.00 0.00 O ATOM 347 ND2 ASN A 25 -11.641 3.974 -0.871 1.00 0.00 N ATOM 0 H ASN A 25 -12.955 0.922 1.761 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.275 0.373 1.178 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.636 1.709 -0.745 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.206 1.020 -0.383 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.006 4.926 -0.872 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.966 3.686 -1.580 1.00 0.00 H new ATOM 354 N SER A 26 -10.794 3.180 2.775 1.00 0.00 N ATOM 355 CA SER A 26 -10.137 4.282 3.467 1.00 0.00 C ATOM 356 C SER A 26 -9.141 3.760 4.498 1.00 0.00 C ATOM 357 O SER A 26 -8.240 4.480 4.925 1.00 0.00 O ATOM 358 CB SER A 26 -11.176 5.174 4.151 1.00 0.00 C ATOM 359 OG SER A 26 -12.036 5.776 3.201 1.00 0.00 O ATOM 0 H SER A 26 -11.799 3.119 2.938 1.00 0.00 H new ATOM 0 HA SER A 26 -9.593 4.870 2.728 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.763 4.582 4.853 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.671 5.947 4.730 1.00 0.00 H new ATOM 0 HG SER A 26 -12.691 6.339 3.664 1.00 0.00 H new ATOM 365 N GLN A 27 -9.312 2.502 4.891 1.00 0.00 N ATOM 366 CA GLN A 27 -8.428 1.882 5.872 1.00 0.00 C ATOM 367 C GLN A 27 -7.276 1.156 5.185 1.00 0.00 C ATOM 368 O GLN A 27 -6.180 1.047 5.737 1.00 0.00 O ATOM 369 CB GLN A 27 -9.212 0.904 6.750 1.00 0.00 C ATOM 370 CG GLN A 27 -9.898 1.566 7.934 1.00 0.00 C ATOM 371 CD GLN A 27 -10.291 0.573 9.010 1.00 0.00 C ATOM 372 OE1 GLN A 27 -9.797 -0.555 9.040 1.00 0.00 O ATOM 373 NE2 GLN A 27 -11.183 0.987 9.902 1.00 0.00 N ATOM 0 H GLN A 27 -10.053 1.892 4.546 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.013 2.671 6.500 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.963 0.402 6.140 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.533 0.134 7.118 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.233 2.316 8.362 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.788 2.091 7.587 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.567 1.930 9.840 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.485 0.362 10.650 1.00 0.00 H new ATOM 382 N LEU A 28 -7.531 0.661 3.979 1.00 0.00 N ATOM 383 CA LEU A 28 -6.514 -0.055 3.216 1.00 0.00 C ATOM 384 C LEU A 28 -5.524 0.916 2.582 1.00 0.00 C ATOM 385 O LEU A 28 -4.312 0.707 2.637 1.00 0.00 O ATOM 386 CB LEU A 28 -7.171 -0.912 2.132 1.00 0.00 C ATOM 387 CG LEU A 28 -6.332 -1.171 0.881 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.242 -2.192 1.172 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.215 -1.643 -0.265 1.00 0.00 C ATOM 0 H LEU A 28 -8.432 0.742 3.508 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.969 -0.703 3.903 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.440 -1.873 2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.100 -0.429 1.829 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.856 -0.236 0.585 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.655 -2.364 0.270 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.592 -1.815 1.962 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.697 -3.129 1.493 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.601 -1.822 -1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.719 -2.566 0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.959 -0.879 -0.490 1.00 0.00 H new ATOM 401 N SER A 29 -6.048 1.980 1.982 1.00 0.00 N ATOM 402 CA SER A 29 -5.211 2.984 1.336 1.00 0.00 C ATOM 403 C SER A 29 -4.127 3.482 2.288 1.00 0.00 C ATOM 404 O SER A 29 -2.962 3.599 1.910 1.00 0.00 O ATOM 405 CB SER A 29 -6.064 4.160 0.857 1.00 0.00 C ATOM 406 OG SER A 29 -5.428 4.853 -0.203 1.00 0.00 O ATOM 0 H SER A 29 -7.049 2.169 1.930 1.00 0.00 H new ATOM 0 HA SER A 29 -4.730 2.520 0.475 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.037 3.797 0.526 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.244 4.844 1.686 1.00 0.00 H new ATOM 0 HG SER A 29 -5.994 5.599 -0.492 1.00 0.00 H new ATOM 412 N GLN A 30 -4.522 3.773 3.523 1.00 0.00 N ATOM 413 CA GLN A 30 -3.585 4.259 4.529 1.00 0.00 C ATOM 414 C GLN A 30 -2.525 3.208 4.838 1.00 0.00 C ATOM 415 O GLN A 30 -1.494 3.509 5.440 1.00 0.00 O ATOM 416 CB GLN A 30 -4.331 4.641 5.809 1.00 0.00 C ATOM 417 CG GLN A 30 -5.334 5.767 5.616 1.00 0.00 C ATOM 418 CD GLN A 30 -6.259 5.935 6.805 1.00 0.00 C ATOM 419 OE1 GLN A 30 -5.945 5.506 7.916 1.00 0.00 O ATOM 420 NE2 GLN A 30 -7.407 6.563 6.578 1.00 0.00 N ATOM 0 H GLN A 30 -5.483 3.681 3.851 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.088 5.143 4.129 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.852 3.763 6.192 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.606 4.937 6.567 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.798 6.700 5.443 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.928 5.570 4.723 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.626 6.902 5.641 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.069 6.706 7.340 1.00 0.00 H new ATOM 429 N HIS A 31 -2.785 1.972 4.424 1.00 0.00 N ATOM 430 CA HIS A 31 -1.853 0.875 4.657 1.00 0.00 C ATOM 431 C HIS A 31 -0.931 0.681 3.457 1.00 0.00 C ATOM 432 O HIS A 31 0.290 0.628 3.603 1.00 0.00 O ATOM 433 CB HIS A 31 -2.616 -0.419 4.943 1.00 0.00 C ATOM 434 CG HIS A 31 -1.810 -1.657 4.694 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.914 -2.169 5.609 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.770 -2.487 3.626 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.357 -3.259 5.113 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.860 -3.475 3.911 1.00 0.00 N ATOM 0 H HIS A 31 -3.634 1.705 3.925 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.243 1.128 5.524 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.947 -0.414 5.981 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.512 -0.448 4.323 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.347 -2.390 2.718 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.384 -3.870 5.607 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.613 -4.249 3.295 1.00 0.00 H new ATOM 446 N GLN A 32 -1.524 0.575 2.272 1.00 0.00 N ATOM 447 CA GLN A 32 -0.755 0.386 1.048 1.00 0.00 C ATOM 448 C GLN A 32 0.356 1.425 0.936 1.00 0.00 C ATOM 449 O GLN A 32 1.427 1.148 0.395 1.00 0.00 O ATOM 450 CB GLN A 32 -1.672 0.470 -0.173 1.00 0.00 C ATOM 451 CG GLN A 32 -2.836 -0.507 -0.129 1.00 0.00 C ATOM 452 CD GLN A 32 -3.860 -0.246 -1.216 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.183 0.904 -1.517 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.376 -1.314 -1.813 1.00 0.00 N ATOM 0 H GLN A 32 -2.534 0.617 2.134 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.299 -0.603 1.085 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.063 1.484 -0.254 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.085 0.282 -1.072 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.456 -1.524 -0.230 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.322 -0.444 0.845 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.079 -2.249 -1.532 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.069 -1.200 -2.553 1.00 0.00 H new ATOM 463 N LYS A 33 0.094 2.621 1.452 1.00 0.00 N ATOM 464 CA LYS A 33 1.072 3.702 1.412 1.00 0.00 C ATOM 465 C LYS A 33 2.427 3.230 1.930 1.00 0.00 C ATOM 466 O LYS A 33 3.469 3.752 1.533 1.00 0.00 O ATOM 467 CB LYS A 33 0.583 4.891 2.243 1.00 0.00 C ATOM 468 CG LYS A 33 0.556 4.619 3.737 1.00 0.00 C ATOM 469 CD LYS A 33 -0.166 5.722 4.491 1.00 0.00 C ATOM 470 CE LYS A 33 0.660 6.998 4.539 1.00 0.00 C ATOM 471 NZ LYS A 33 0.380 7.884 3.375 1.00 0.00 N ATOM 0 H LYS A 33 -0.787 2.866 1.903 1.00 0.00 H new ATOM 0 HA LYS A 33 1.188 4.014 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.228 5.748 2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.419 5.166 1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.063 3.665 3.925 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.576 4.530 4.110 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.124 5.925 4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.382 5.389 5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.446 7.534 5.463 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.720 6.744 4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.270 8.102 2.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.268 7.402 2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.057 8.767 3.708 1.00 0.00 H new