USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 198 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 357 CYS SG : rot 130:sc= 0.566 USER MOD Set 1.2: A 360 CYS SG : rot -56:sc= 1.21 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.548 K(o=1.5,f=-3.6!) USER MOD Set 1.4: A 377 HIS : no HD1:sc= -0.874 K(o=1.5,f=0.95) USER MOD Single : A 354 GLN : amide:sc= -0.911 K(o=-0.91,f=-2.8) USER MOD Single : A 362 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 368 TYR OH : rot 180:sc= 0 USER MOD Single : A 369 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 371 ASN : amide:sc= -0.266 K(o=-0.27,f=-1.1) USER MOD Single : A 374 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -1.832 -13.193 -5.030 1.00 0.00 N ATOM 151 CA GLN A 354 -2.049 -12.258 -3.933 1.00 0.00 C ATOM 152 C GLN A 354 -1.082 -11.081 -4.021 1.00 0.00 C ATOM 153 O GLN A 354 -0.185 -11.064 -4.864 1.00 0.00 O ATOM 154 CB GLN A 354 -1.884 -12.968 -2.588 1.00 0.00 C ATOM 155 CG GLN A 354 -0.482 -13.508 -2.353 1.00 0.00 C ATOM 156 CD GLN A 354 -0.211 -13.811 -0.893 1.00 0.00 C ATOM 157 OE1 GLN A 354 0.830 -13.435 -0.353 1.00 0.00 O ATOM 158 NE2 GLN A 354 -1.147 -14.493 -0.245 1.00 0.00 N ATOM 0 HA GLN A 354 -3.067 -11.876 -4.012 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.136 -12.273 -1.787 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.596 -13.792 -2.532 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.343 -14.416 -2.940 1.00 0.00 H new ATOM 0 HG3 GLN A 354 0.248 -12.782 -2.711 1.00 0.00 H new ATOM 0 HE21 GLN A 354 -1.995 -14.785 -0.732 1.00 0.00 H new ATOM 0 HE22 GLN A 354 -1.019 -14.725 0.740 1.00 0.00 H new ATOM 167 N VAL A 355 -1.271 -10.099 -3.146 1.00 0.00 N ATOM 168 CA VAL A 355 -0.416 -8.919 -3.125 1.00 0.00 C ATOM 169 C VAL A 355 0.477 -8.909 -1.889 1.00 0.00 C ATOM 170 O VAL A 355 0.057 -9.312 -0.805 1.00 0.00 O ATOM 171 CB VAL A 355 -1.247 -7.622 -3.155 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.336 -6.405 -3.203 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.202 -7.630 -4.339 1.00 0.00 C ATOM 0 H VAL A 355 -2.009 -10.097 -2.442 1.00 0.00 H new ATOM 0 HA VAL A 355 0.206 -8.964 -4.019 1.00 0.00 H new ATOM 0 HB VAL A 355 -1.838 -7.568 -2.241 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -0.941 -5.498 -3.224 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.304 -6.394 -2.321 1.00 0.00 H new ATOM 0 HG13 VAL A 355 0.283 -6.449 -4.099 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -2.781 -6.707 -4.345 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.633 -7.707 -5.265 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -2.877 -8.482 -4.256 1.00 0.00 H new ATOM 183 N ALA A 356 1.710 -8.444 -2.059 1.00 0.00 N ATOM 184 CA ALA A 356 2.661 -8.379 -0.957 1.00 0.00 C ATOM 185 C ALA A 356 3.380 -7.034 -0.931 1.00 0.00 C ATOM 186 O ALA A 356 4.374 -6.837 -1.630 1.00 0.00 O ATOM 187 CB ALA A 356 3.667 -9.516 -1.060 1.00 0.00 C ATOM 0 H ALA A 356 2.074 -8.107 -2.950 1.00 0.00 H new ATOM 0 HA ALA A 356 2.106 -8.483 -0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.371 -9.455 -0.230 1.00 0.00 H new ATOM 0 HB2 ALA A 356 3.142 -10.471 -1.021 1.00 0.00 H new ATOM 0 HB3 ALA A 356 4.209 -9.438 -2.002 1.00 0.00 H new ATOM 193 N CYS A 357 2.871 -6.112 -0.121 1.00 0.00 N ATOM 194 CA CYS A 357 3.464 -4.785 -0.004 1.00 0.00 C ATOM 195 C CYS A 357 4.902 -4.874 0.498 1.00 0.00 C ATOM 196 O CYS A 357 5.153 -5.328 1.614 1.00 0.00 O ATOM 197 CB CYS A 357 2.634 -3.915 0.942 1.00 0.00 C ATOM 198 SG CYS A 357 3.101 -2.154 0.934 1.00 0.00 S ATOM 0 H CYS A 357 2.049 -6.259 0.464 1.00 0.00 H new ATOM 0 HA CYS A 357 3.472 -4.329 -0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.582 -4.002 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.734 -4.302 1.956 1.00 0.00 H new ATOM 0 HG CYS A 357 2.037 -1.424 0.776 1.00 0.00 H new ATOM 203 N GLU A 358 5.842 -4.437 -0.335 1.00 0.00 N ATOM 204 CA GLU A 358 7.254 -4.467 0.025 1.00 0.00 C ATOM 205 C GLU A 358 7.655 -3.194 0.765 1.00 0.00 C ATOM 206 O GLU A 358 8.600 -3.194 1.554 1.00 0.00 O ATOM 207 CB GLU A 358 8.119 -4.637 -1.226 1.00 0.00 C ATOM 208 CG GLU A 358 7.861 -3.583 -2.291 1.00 0.00 C ATOM 209 CD GLU A 358 7.207 -4.157 -3.533 1.00 0.00 C ATOM 210 OE1 GLU A 358 7.943 -4.613 -4.433 1.00 0.00 O ATOM 211 OE2 GLU A 358 5.960 -4.149 -3.605 1.00 0.00 O ATOM 0 H GLU A 358 5.651 -4.059 -1.263 1.00 0.00 H new ATOM 0 HA GLU A 358 7.415 -5.317 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 358 9.170 -4.602 -0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 358 7.938 -5.624 -1.652 1.00 0.00 H new ATOM 0 HG2 GLU A 358 7.223 -2.802 -1.877 1.00 0.00 H new ATOM 0 HG3 GLU A 358 8.804 -3.112 -2.566 1.00 0.00 H new ATOM 218 N ILE A 359 6.930 -2.112 0.504 1.00 0.00 N ATOM 219 CA ILE A 359 7.209 -0.833 1.144 1.00 0.00 C ATOM 220 C ILE A 359 7.285 -0.982 2.660 1.00 0.00 C ATOM 221 O ILE A 359 8.226 -0.507 3.296 1.00 0.00 O ATOM 222 CB ILE A 359 6.138 0.217 0.796 1.00 0.00 C ATOM 223 CG1 ILE A 359 6.059 0.414 -0.719 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.442 1.535 1.492 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.889 1.267 -1.157 1.00 0.00 C ATOM 0 H ILE A 359 6.145 -2.096 -0.147 1.00 0.00 H new ATOM 0 HA ILE A 359 8.174 -0.495 0.765 1.00 0.00 H new ATOM 0 HB ILE A 359 5.171 -0.142 1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.984 0.874 -1.066 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.988 -0.561 -1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.676 2.267 1.236 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.452 1.383 2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.416 1.901 1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.896 1.364 -2.243 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.958 0.797 -0.841 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.969 2.255 -0.704 1.00 0.00 H new ATOM 237 N CYS A 360 6.288 -1.648 3.234 1.00 0.00 N ATOM 238 CA CYS A 360 6.240 -1.862 4.675 1.00 0.00 C ATOM 239 C CYS A 360 6.435 -3.338 5.012 1.00 0.00 C ATOM 240 O CYS A 360 6.981 -3.679 6.060 1.00 0.00 O ATOM 241 CB CYS A 360 4.907 -1.370 5.242 1.00 0.00 C ATOM 242 SG CYS A 360 3.449 -2.222 4.558 1.00 0.00 S ATOM 0 H CYS A 360 5.502 -2.049 2.722 1.00 0.00 H new ATOM 0 HA CYS A 360 7.051 -1.293 5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 360 4.915 -1.498 6.324 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.814 -0.301 5.048 1.00 0.00 H new ATOM 0 HG CYS A 360 3.453 -2.117 3.262 1.00 0.00 H new ATOM 247 N GLY A 361 5.984 -4.209 4.114 1.00 0.00 N ATOM 248 CA GLY A 361 6.118 -5.637 4.334 1.00 0.00 C ATOM 249 C GLY A 361 4.845 -6.263 4.867 1.00 0.00 C ATOM 250 O GLY A 361 4.777 -6.655 6.033 1.00 0.00 O ATOM 0 H GLY A 361 5.528 -3.951 3.239 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.393 -6.122 3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.931 -5.819 5.037 1.00 0.00 H new ATOM 254 N LYS A 362 3.831 -6.358 4.014 1.00 0.00 N ATOM 255 CA LYS A 362 2.553 -6.940 4.404 1.00 0.00 C ATOM 256 C LYS A 362 1.957 -7.759 3.263 1.00 0.00 C ATOM 257 O LYS A 362 2.400 -7.659 2.119 1.00 0.00 O ATOM 258 CB LYS A 362 1.575 -5.840 4.823 1.00 0.00 C ATOM 259 CG LYS A 362 1.885 -5.234 6.180 1.00 0.00 C ATOM 260 CD LYS A 362 0.792 -4.278 6.627 1.00 0.00 C ATOM 261 CE LYS A 362 1.317 -3.261 7.629 1.00 0.00 C ATOM 262 NZ LYS A 362 1.423 -3.836 8.999 1.00 0.00 N ATOM 0 H LYS A 362 3.870 -6.039 3.046 1.00 0.00 H new ATOM 0 HA LYS A 362 2.727 -7.604 5.251 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.586 -5.051 4.071 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.565 -6.251 4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 362 1.998 -6.029 6.917 1.00 0.00 H new ATOM 0 HG3 LYS A 362 2.836 -4.704 6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 362 0.384 -3.759 5.760 1.00 0.00 H new ATOM 0 HD3 LYS A 362 -0.026 -4.842 7.074 1.00 0.00 H new ATOM 0 HE2 LYS A 362 2.296 -2.906 7.307 1.00 0.00 H new ATOM 0 HE3 LYS A 362 0.655 -2.395 7.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 1.784 -3.112 9.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 0.484 -4.152 9.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 2.075 -4.646 8.986 1.00 0.00 H new ATOM 276 N ILE A 363 0.950 -8.565 3.583 1.00 0.00 N ATOM 277 CA ILE A 363 0.293 -9.398 2.583 1.00 0.00 C ATOM 278 C ILE A 363 -1.198 -9.088 2.505 1.00 0.00 C ATOM 279 O ILE A 363 -1.843 -8.824 3.521 1.00 0.00 O ATOM 280 CB ILE A 363 0.480 -10.896 2.888 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.966 -11.226 3.040 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.147 -11.742 1.789 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.765 -11.016 1.773 1.00 0.00 C ATOM 0 H ILE A 363 0.572 -8.659 4.526 1.00 0.00 H new ATOM 0 HA ILE A 363 0.760 -9.170 1.625 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.022 -11.126 3.828 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.388 -10.608 3.832 1.00 0.00 H new ATOM 0 HG13 ILE A 363 2.069 -12.264 3.357 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.007 -12.798 2.018 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.213 -11.523 1.725 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.329 -11.511 0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.809 -11.270 1.955 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.369 -11.654 0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.693 -9.973 1.466 1.00 0.00 H new ATOM 295 N PHE A 364 -1.742 -9.125 1.293 1.00 0.00 N ATOM 296 CA PHE A 364 -3.158 -8.849 1.082 1.00 0.00 C ATOM 297 C PHE A 364 -3.784 -9.894 0.163 1.00 0.00 C ATOM 298 O PHE A 364 -3.097 -10.778 -0.349 1.00 0.00 O ATOM 299 CB PHE A 364 -3.344 -7.453 0.485 1.00 0.00 C ATOM 300 CG PHE A 364 -2.829 -6.351 1.366 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.467 -6.042 2.557 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.705 -5.625 1.005 1.00 0.00 C ATOM 303 CE1 PHE A 364 -2.995 -5.028 3.369 1.00 0.00 C ATOM 304 CE2 PHE A 364 -1.229 -4.610 1.813 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.874 -4.312 2.997 1.00 0.00 C ATOM 0 H PHE A 364 -1.224 -9.343 0.442 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.659 -8.893 2.049 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.833 -7.407 -0.477 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.404 -7.287 0.292 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.343 -6.600 2.854 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -1.195 -5.855 0.081 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.502 -4.796 4.294 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.353 -4.050 1.519 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.503 -3.520 3.631 1.00 0.00 H new ATOM 315 N ARG A 365 -5.093 -9.787 -0.039 1.00 0.00 N ATOM 316 CA ARG A 365 -5.814 -10.723 -0.894 1.00 0.00 C ATOM 317 C ARG A 365 -6.050 -10.125 -2.278 1.00 0.00 C ATOM 318 O ARG A 365 -5.950 -10.818 -3.290 1.00 0.00 O ATOM 319 CB ARG A 365 -7.151 -11.104 -0.256 1.00 0.00 C ATOM 320 CG ARG A 365 -8.060 -9.915 0.009 1.00 0.00 C ATOM 321 CD ARG A 365 -9.352 -10.343 0.688 1.00 0.00 C ATOM 322 NE ARG A 365 -9.235 -10.330 2.143 1.00 0.00 N ATOM 323 CZ ARG A 365 -10.147 -10.851 2.958 1.00 0.00 C ATOM 324 NH1 ARG A 365 -11.235 -11.422 2.462 1.00 0.00 N ATOM 325 NH2 ARG A 365 -9.969 -10.801 4.272 1.00 0.00 N ATOM 0 H ARG A 365 -5.676 -9.061 0.378 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.204 -11.619 -1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.668 -11.807 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -6.961 -11.622 0.684 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -7.540 -9.191 0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -8.290 -9.415 -0.932 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -10.160 -9.677 0.383 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -9.622 -11.345 0.355 1.00 0.00 H new ATOM 0 HE ARG A 365 -8.409 -9.898 2.557 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -11.375 -11.463 1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -11.933 -11.821 3.090 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -9.132 -10.363 4.657 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -10.669 -11.201 4.897 1.00 0.00 H new ATOM 339 N ASP A 366 -6.364 -8.835 -2.313 1.00 0.00 N ATOM 340 CA ASP A 366 -6.614 -8.142 -3.572 1.00 0.00 C ATOM 341 C ASP A 366 -5.876 -6.808 -3.614 1.00 0.00 C ATOM 342 O ASP A 366 -5.191 -6.435 -2.661 1.00 0.00 O ATOM 343 CB ASP A 366 -8.114 -7.916 -3.764 1.00 0.00 C ATOM 344 CG ASP A 366 -8.819 -9.140 -4.314 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.222 -9.837 -5.160 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.968 -9.401 -3.899 1.00 0.00 O ATOM 0 H ASP A 366 -6.452 -8.247 -1.484 1.00 0.00 H new ATOM 0 HA ASP A 366 -6.242 -8.768 -4.383 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.562 -7.641 -2.809 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.268 -7.077 -4.442 1.00 0.00 H new ATOM 351 N VAL A 367 -6.019 -6.093 -4.726 1.00 0.00 N ATOM 352 CA VAL A 367 -5.366 -4.800 -4.893 1.00 0.00 C ATOM 353 C VAL A 367 -6.233 -3.672 -4.346 1.00 0.00 C ATOM 354 O VAL A 367 -5.726 -2.626 -3.940 1.00 0.00 O ATOM 355 CB VAL A 367 -5.050 -4.518 -6.374 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.246 -3.235 -6.513 1.00 0.00 C ATOM 357 CG2 VAL A 367 -4.307 -5.693 -6.993 1.00 0.00 C ATOM 0 H VAL A 367 -6.581 -6.388 -5.524 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.433 -4.842 -4.332 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.990 -4.389 -6.910 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -4.032 -3.052 -7.566 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.819 -2.401 -6.109 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.309 -3.331 -5.964 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -4.092 -5.477 -8.039 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -3.372 -5.856 -6.456 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.924 -6.589 -6.927 1.00 0.00 H new ATOM 367 N TYR A 368 -7.543 -3.892 -4.337 1.00 0.00 N ATOM 368 CA TYR A 368 -8.482 -2.892 -3.841 1.00 0.00 C ATOM 369 C TYR A 368 -8.109 -2.447 -2.430 1.00 0.00 C ATOM 370 O TYR A 368 -8.364 -1.308 -2.038 1.00 0.00 O ATOM 371 CB TYR A 368 -9.906 -3.450 -3.852 1.00 0.00 C ATOM 372 CG TYR A 368 -10.941 -2.480 -3.328 1.00 0.00 C ATOM 373 CD1 TYR A 368 -10.967 -1.160 -3.763 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.891 -2.882 -2.398 1.00 0.00 C ATOM 375 CE1 TYR A 368 -11.910 -0.270 -3.286 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.839 -1.999 -1.917 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.844 -0.694 -2.364 1.00 0.00 C ATOM 378 OH TYR A 368 -13.785 0.189 -1.887 1.00 0.00 O ATOM 0 H TYR A 368 -7.979 -4.753 -4.667 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.433 -2.026 -4.501 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -10.169 -3.733 -4.871 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.936 -4.359 -3.252 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.238 -0.825 -4.486 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.889 -3.903 -2.045 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -11.916 0.753 -3.633 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.572 -2.329 -1.195 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.368 -0.269 -1.246 1.00 0.00 H new ATOM 388 N HIS A 369 -7.503 -3.355 -1.671 1.00 0.00 N ATOM 389 CA HIS A 369 -7.093 -3.057 -0.303 1.00 0.00 C ATOM 390 C HIS A 369 -5.733 -2.367 -0.282 1.00 0.00 C ATOM 391 O HIS A 369 -5.421 -1.615 0.642 1.00 0.00 O ATOM 392 CB HIS A 369 -7.040 -4.340 0.527 1.00 0.00 C ATOM 393 CG HIS A 369 -8.289 -5.163 0.438 1.00 0.00 C ATOM 394 ND1 HIS A 369 -8.376 -6.321 -0.305 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.505 -4.990 1.007 1.00 0.00 C ATOM 396 CE1 HIS A 369 -9.592 -6.824 -0.191 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.297 -6.035 0.600 1.00 0.00 N ATOM 0 H HIS A 369 -7.285 -4.302 -1.980 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.830 -2.382 0.132 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.194 -4.942 0.197 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.859 -4.081 1.570 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -9.798 -4.181 1.660 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -9.949 -7.727 -0.664 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -11.271 -6.179 0.865 1.00 0.00 H new ATOM 405 N LEU A 370 -4.927 -2.627 -1.305 1.00 0.00 N ATOM 406 CA LEU A 370 -3.599 -2.032 -1.404 1.00 0.00 C ATOM 407 C LEU A 370 -3.688 -0.573 -1.840 1.00 0.00 C ATOM 408 O LEU A 370 -2.830 0.240 -1.498 1.00 0.00 O ATOM 409 CB LEU A 370 -2.737 -2.820 -2.392 1.00 0.00 C ATOM 410 CG LEU A 370 -1.389 -2.196 -2.753 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.427 -2.287 -1.578 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.798 -2.873 -3.981 1.00 0.00 C ATOM 0 H LEU A 370 -5.170 -3.246 -2.078 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.136 -2.070 -0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.556 -3.811 -1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.308 -2.960 -3.310 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.549 -1.143 -2.985 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.527 -1.838 -1.853 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.845 -1.755 -0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.273 -3.333 -1.314 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.161 -2.415 -4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.653 -3.934 -3.777 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.479 -2.755 -4.824 1.00 0.00 H new ATOM 424 N ASN A 371 -4.733 -0.248 -2.594 1.00 0.00 N ATOM 425 CA ASN A 371 -4.935 1.114 -3.075 1.00 0.00 C ATOM 426 C ASN A 371 -4.916 2.108 -1.917 1.00 0.00 C ATOM 427 O ASN A 371 -4.031 2.959 -1.832 1.00 0.00 O ATOM 428 CB ASN A 371 -6.261 1.219 -3.830 1.00 0.00 C ATOM 429 CG ASN A 371 -6.229 0.490 -5.159 1.00 0.00 C ATOM 430 OD1 ASN A 371 -5.173 0.347 -5.776 1.00 0.00 O ATOM 431 ND2 ASN A 371 -7.389 0.025 -5.608 1.00 0.00 N ATOM 0 H ASN A 371 -5.453 -0.909 -2.885 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.118 1.358 -3.754 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.061 0.809 -3.213 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.497 2.269 -4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -7.429 -0.473 -6.497 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -8.240 0.166 -5.064 1.00 0.00 H new ATOM 438 N ARG A 372 -5.898 1.993 -1.029 1.00 0.00 N ATOM 439 CA ARG A 372 -5.994 2.881 0.123 1.00 0.00 C ATOM 440 C ARG A 372 -4.775 2.732 1.028 1.00 0.00 C ATOM 441 O ARG A 372 -4.362 3.683 1.693 1.00 0.00 O ATOM 442 CB ARG A 372 -7.270 2.588 0.914 1.00 0.00 C ATOM 443 CG ARG A 372 -7.496 3.538 2.079 1.00 0.00 C ATOM 444 CD ARG A 372 -8.963 3.594 2.475 1.00 0.00 C ATOM 445 NE ARG A 372 -9.410 2.350 3.096 1.00 0.00 N ATOM 446 CZ ARG A 372 -10.577 2.217 3.718 1.00 0.00 C ATOM 447 NH1 ARG A 372 -11.409 3.247 3.801 1.00 0.00 N ATOM 448 NH2 ARG A 372 -10.913 1.053 4.258 1.00 0.00 N ATOM 0 H ARG A 372 -6.638 1.294 -1.085 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.029 3.907 -0.243 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.125 2.642 0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.227 1.567 1.292 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -6.899 3.217 2.933 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -7.153 4.536 1.808 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -9.120 4.421 3.167 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -9.569 3.797 1.592 1.00 0.00 H new ATOM 0 HE ARG A 372 -8.793 1.539 3.050 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -11.154 4.144 3.387 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -12.304 3.142 4.279 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -10.276 0.259 4.196 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -11.809 0.952 4.735 1.00 0.00 H new ATOM 462 N HIS A 373 -4.204 1.532 1.050 1.00 0.00 N ATOM 463 CA HIS A 373 -3.032 1.257 1.874 1.00 0.00 C ATOM 464 C HIS A 373 -1.837 2.085 1.411 1.00 0.00 C ATOM 465 O HIS A 373 -1.013 2.512 2.220 1.00 0.00 O ATOM 466 CB HIS A 373 -2.685 -0.231 1.825 1.00 0.00 C ATOM 467 CG HIS A 373 -1.467 -0.588 2.620 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.449 -0.618 3.998 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.220 -0.934 2.222 1.00 0.00 C ATOM 470 CE1 HIS A 373 -0.244 -0.965 4.414 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.521 -1.162 3.355 1.00 0.00 N ATOM 0 H HIS A 373 -4.534 0.734 0.507 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.268 1.533 2.902 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.533 -0.806 2.197 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.531 -0.526 0.787 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.127 -1.015 1.203 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.063 -1.070 5.444 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.503 -1.439 3.376 1.00 0.00 H new ATOM 479 N LYS A 374 -1.748 2.308 0.104 1.00 0.00 N ATOM 480 CA LYS A 374 -0.654 3.085 -0.467 1.00 0.00 C ATOM 481 C LYS A 374 -0.783 4.559 -0.098 1.00 0.00 C ATOM 482 O LYS A 374 0.218 5.256 0.076 1.00 0.00 O ATOM 483 CB LYS A 374 -0.632 2.930 -1.990 1.00 0.00 C ATOM 484 CG LYS A 374 -0.015 1.624 -2.459 1.00 0.00 C ATOM 485 CD LYS A 374 0.221 1.626 -3.960 1.00 0.00 C ATOM 486 CE LYS A 374 -1.051 1.294 -4.725 1.00 0.00 C ATOM 487 NZ LYS A 374 -0.946 1.665 -6.163 1.00 0.00 N ATOM 0 H LYS A 374 -2.421 1.961 -0.580 1.00 0.00 H new ATOM 0 HA LYS A 374 0.281 2.706 -0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.652 2.997 -2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.076 3.761 -2.424 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.930 1.461 -1.941 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.671 0.795 -2.194 1.00 0.00 H new ATOM 0 HD2 LYS A 374 0.588 2.604 -4.270 1.00 0.00 H new ATOM 0 HD3 LYS A 374 0.996 0.901 -4.208 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -1.258 0.227 -4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -1.893 1.820 -4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -1.833 1.423 -6.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -0.773 2.687 -6.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -0.158 1.144 -6.599 1.00 0.00 H new ATOM 501 N LEU A 375 -2.020 5.029 0.022 1.00 0.00 N ATOM 502 CA LEU A 375 -2.280 6.421 0.373 1.00 0.00 C ATOM 503 C LEU A 375 -1.755 6.737 1.769 1.00 0.00 C ATOM 504 O LEU A 375 -1.268 7.839 2.025 1.00 0.00 O ATOM 505 CB LEU A 375 -3.780 6.714 0.301 1.00 0.00 C ATOM 506 CG LEU A 375 -4.431 6.547 -1.073 1.00 0.00 C ATOM 507 CD1 LEU A 375 -5.906 6.914 -1.012 1.00 0.00 C ATOM 508 CD2 LEU A 375 -3.711 7.395 -2.111 1.00 0.00 C ATOM 0 H LEU A 375 -2.859 4.466 -0.119 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.758 7.055 -0.344 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.292 6.059 1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -3.947 7.737 0.638 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.349 5.501 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.353 6.789 -1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.413 6.264 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.010 7.952 -0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.188 7.264 -3.082 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -3.761 8.445 -1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -2.668 7.085 -2.174 1.00 0.00 H new ATOM 520 N SER A 376 -1.854 5.764 2.668 1.00 0.00 N ATOM 521 CA SER A 376 -1.391 5.939 4.040 1.00 0.00 C ATOM 522 C SER A 376 0.124 6.115 4.083 1.00 0.00 C ATOM 523 O SER A 376 0.648 6.896 4.878 1.00 0.00 O ATOM 524 CB SER A 376 -1.801 4.739 4.896 1.00 0.00 C ATOM 525 OG SER A 376 -3.130 4.339 4.611 1.00 0.00 O ATOM 0 H SER A 376 -2.251 4.845 2.471 1.00 0.00 H new ATOM 0 HA SER A 376 -1.856 6.839 4.443 1.00 0.00 H new ATOM 0 HB2 SER A 376 -1.120 3.908 4.712 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.714 4.995 5.952 1.00 0.00 H new ATOM 0 HG SER A 376 -3.367 3.570 5.170 1.00 0.00 H new ATOM 531 N HIS A 377 0.823 5.384 3.221 1.00 0.00 N ATOM 532 CA HIS A 377 2.279 5.459 3.159 1.00 0.00 C ATOM 533 C HIS A 377 2.734 6.858 2.756 1.00 0.00 C ATOM 534 O HIS A 377 1.964 7.633 2.188 1.00 0.00 O ATOM 535 CB HIS A 377 2.822 4.429 2.168 1.00 0.00 C ATOM 536 CG HIS A 377 2.876 3.037 2.720 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.061 2.766 4.059 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.766 1.836 2.106 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.064 1.458 4.245 1.00 0.00 C ATOM 540 NE2 HIS A 377 2.886 0.871 3.075 1.00 0.00 N ATOM 0 H HIS A 377 0.405 4.733 2.556 1.00 0.00 H new ATOM 0 HA HIS A 377 2.672 5.240 4.152 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.198 4.433 1.274 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.824 4.727 1.859 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.612 1.668 1.050 1.00 0.00 H new ATOM 0 HE1 HIS A 377 3.190 0.955 5.192 1.00 0.00 H new ATOM 0 HE2 HIS A 377 2.844 -0.136 2.917 1.00 0.00 H new