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 110:sc= 0.519 USER MOD Set 1.2: A 360 CYS SG : rot -60:sc= 0.85 USER MOD Set 1.3: A 373 HIS : no HD1:sc= 0.412 K(o=1.3,f=-3.4) USER MOD Set 1.4: A 377 HIS : no HD1:sc= -0.433 K(o=1.3,f=-1.6) USER MOD Single : A 354 GLN : amide:sc= 0 K(o=0,f=-0.81) 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= -0.114 K(o=-0.11,f=-0.76) USER MOD Single : A 371 ASN : amide:sc= -0.424 K(o=-0.42,f=-2.9) 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 -2.013 -13.225 -4.892 1.00 0.00 N ATOM 151 CA GLN A 354 -2.279 -12.236 -3.854 1.00 0.00 C ATOM 152 C GLN A 354 -1.326 -11.052 -3.972 1.00 0.00 C ATOM 153 O GLN A 354 -0.433 -11.043 -4.820 1.00 0.00 O ATOM 154 CB GLN A 354 -2.151 -12.873 -2.469 1.00 0.00 C ATOM 155 CG GLN A 354 -0.733 -13.299 -2.124 1.00 0.00 C ATOM 156 CD GLN A 354 -0.656 -14.073 -0.823 1.00 0.00 C ATOM 157 OE1 GLN A 354 -1.587 -14.049 -0.017 1.00 0.00 O ATOM 158 NE2 GLN A 354 0.457 -14.764 -0.609 1.00 0.00 N ATOM 0 HA GLN A 354 -3.298 -11.872 -3.987 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.501 -12.164 -1.719 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.806 -13.743 -2.416 1.00 0.00 H new ATOM 0 HG2 GLN A 354 -0.336 -13.913 -2.932 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.099 -12.415 -2.054 1.00 0.00 H new ATOM 0 HE21 GLN A 354 1.204 -14.756 -1.304 1.00 0.00 H new ATOM 0 HE22 GLN A 354 0.565 -15.303 0.250 1.00 0.00 H new ATOM 167 N VAL A 355 -1.521 -10.053 -3.117 1.00 0.00 N ATOM 168 CA VAL A 355 -0.678 -8.864 -3.125 1.00 0.00 C ATOM 169 C VAL A 355 0.265 -8.850 -1.927 1.00 0.00 C ATOM 170 O VAL A 355 -0.096 -9.286 -0.835 1.00 0.00 O ATOM 171 CB VAL A 355 -1.524 -7.577 -3.113 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.639 -6.354 -3.304 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.602 -7.638 -4.184 1.00 0.00 C ATOM 0 H VAL A 355 -2.256 -10.044 -2.410 1.00 0.00 H new ATOM 0 HA VAL A 355 -0.093 -8.897 -4.044 1.00 0.00 H new ATOM 0 HB VAL A 355 -2.013 -7.494 -2.142 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.254 -5.454 -3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 355 0.092 -6.304 -2.497 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.120 -6.426 -4.260 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.190 -6.721 -4.161 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -2.136 -7.746 -5.163 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -3.254 -8.491 -3.996 1.00 0.00 H new ATOM 183 N ALA A 356 1.476 -8.347 -2.141 1.00 0.00 N ATOM 184 CA ALA A 356 2.472 -8.274 -1.078 1.00 0.00 C ATOM 185 C ALA A 356 3.161 -6.914 -1.064 1.00 0.00 C ATOM 186 O ALA A 356 4.069 -6.658 -1.856 1.00 0.00 O ATOM 187 CB ALA A 356 3.497 -9.386 -1.239 1.00 0.00 C ATOM 0 H ALA A 356 1.792 -7.984 -3.040 1.00 0.00 H new ATOM 0 HA ALA A 356 1.960 -8.402 -0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 356 4.234 -9.320 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 356 2.996 -10.353 -1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 356 3.997 -9.284 -2.202 1.00 0.00 H new ATOM 193 N CYS A 357 2.725 -6.044 -0.160 1.00 0.00 N ATOM 194 CA CYS A 357 3.299 -4.709 -0.043 1.00 0.00 C ATOM 195 C CYS A 357 4.756 -4.780 0.403 1.00 0.00 C ATOM 196 O CYS A 357 5.045 -4.981 1.583 1.00 0.00 O ATOM 197 CB CYS A 357 2.491 -3.868 0.948 1.00 0.00 C ATOM 198 SG CYS A 357 2.802 -2.077 0.831 1.00 0.00 S ATOM 0 H CYS A 357 1.975 -6.240 0.503 1.00 0.00 H new ATOM 0 HA CYS A 357 3.261 -4.238 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.429 -4.053 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 357 2.720 -4.200 1.961 1.00 0.00 H new ATOM 0 HG CYS A 357 1.754 -1.486 0.338 1.00 0.00 H new ATOM 203 N GLU A 358 5.670 -4.616 -0.548 1.00 0.00 N ATOM 204 CA GLU A 358 7.097 -4.662 -0.253 1.00 0.00 C ATOM 205 C GLU A 358 7.529 -3.432 0.541 1.00 0.00 C ATOM 206 O GLU A 358 8.508 -3.474 1.286 1.00 0.00 O ATOM 207 CB GLU A 358 7.906 -4.757 -1.548 1.00 0.00 C ATOM 208 CG GLU A 358 7.906 -6.145 -2.165 1.00 0.00 C ATOM 209 CD GLU A 358 8.628 -6.191 -3.498 1.00 0.00 C ATOM 210 OE1 GLU A 358 8.758 -5.127 -4.139 1.00 0.00 O ATOM 211 OE2 GLU A 358 9.063 -7.290 -3.901 1.00 0.00 O ATOM 0 H GLU A 358 5.447 -4.450 -1.530 1.00 0.00 H new ATOM 0 HA GLU A 358 7.288 -5.549 0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.504 -4.047 -2.271 1.00 0.00 H new ATOM 0 HB3 GLU A 358 8.935 -4.458 -1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 358 8.379 -6.845 -1.476 1.00 0.00 H new ATOM 0 HG3 GLU A 358 6.877 -6.478 -2.302 1.00 0.00 H new ATOM 218 N ILE A 359 6.792 -2.339 0.374 1.00 0.00 N ATOM 219 CA ILE A 359 7.098 -1.098 1.074 1.00 0.00 C ATOM 220 C ILE A 359 7.210 -1.328 2.577 1.00 0.00 C ATOM 221 O ILE A 359 8.303 -1.291 3.142 1.00 0.00 O ATOM 222 CB ILE A 359 6.027 -0.023 0.809 1.00 0.00 C ATOM 223 CG1 ILE A 359 5.911 0.252 -0.692 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.362 1.255 1.563 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.649 0.995 -1.073 1.00 0.00 C ATOM 0 H ILE A 359 5.979 -2.288 -0.240 1.00 0.00 H new ATOM 0 HA ILE A 359 8.056 -0.747 0.690 1.00 0.00 H new ATOM 0 HB ILE A 359 5.066 -0.392 1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.776 0.831 -1.015 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.942 -0.695 -1.231 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.596 2.005 1.366 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.400 1.047 2.632 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.331 1.630 1.232 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.633 1.156 -2.151 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.779 0.408 -0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.625 1.958 -0.562 1.00 0.00 H new ATOM 237 N CYS A 360 6.072 -1.569 3.220 1.00 0.00 N ATOM 238 CA CYS A 360 6.041 -1.807 4.658 1.00 0.00 C ATOM 239 C CYS A 360 6.352 -3.267 4.974 1.00 0.00 C ATOM 240 O CYS A 360 6.929 -3.578 6.015 1.00 0.00 O ATOM 241 CB CYS A 360 4.672 -1.431 5.228 1.00 0.00 C ATOM 242 SG CYS A 360 3.286 -2.377 4.520 1.00 0.00 S ATOM 0 H CYS A 360 5.159 -1.605 2.767 1.00 0.00 H new ATOM 0 HA CYS A 360 6.805 -1.182 5.122 1.00 0.00 H new ATOM 0 HB2 CYS A 360 4.686 -1.581 6.308 1.00 0.00 H new ATOM 0 HB3 CYS A 360 4.498 -0.369 5.056 1.00 0.00 H new ATOM 0 HG CYS A 360 3.236 -2.179 3.236 1.00 0.00 H new ATOM 247 N GLY A 361 5.966 -4.159 4.067 1.00 0.00 N ATOM 248 CA GLY A 361 6.212 -5.575 4.266 1.00 0.00 C ATOM 249 C GLY A 361 5.020 -6.292 4.868 1.00 0.00 C ATOM 250 O GLY A 361 5.064 -6.733 6.016 1.00 0.00 O ATOM 0 H GLY A 361 5.487 -3.926 3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.464 -6.035 3.310 1.00 0.00 H new ATOM 0 HA3 GLY A 361 7.076 -5.702 4.918 1.00 0.00 H new ATOM 254 N LYS A 362 3.948 -6.408 4.091 1.00 0.00 N ATOM 255 CA LYS A 362 2.737 -7.076 4.552 1.00 0.00 C ATOM 256 C LYS A 362 2.013 -7.752 3.392 1.00 0.00 C ATOM 257 O LYS A 362 2.172 -7.360 2.236 1.00 0.00 O ATOM 258 CB LYS A 362 1.804 -6.072 5.233 1.00 0.00 C ATOM 259 CG LYS A 362 2.296 -5.612 6.594 1.00 0.00 C ATOM 260 CD LYS A 362 1.470 -4.451 7.123 1.00 0.00 C ATOM 261 CE LYS A 362 0.266 -4.938 7.913 1.00 0.00 C ATOM 262 NZ LYS A 362 0.595 -5.156 9.349 1.00 0.00 N ATOM 0 H LYS A 362 3.894 -6.048 3.138 1.00 0.00 H new ATOM 0 HA LYS A 362 3.026 -7.841 5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.685 -5.203 4.586 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.818 -6.523 5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 362 2.250 -6.443 7.298 1.00 0.00 H new ATOM 0 HG3 LYS A 362 3.342 -5.313 6.522 1.00 0.00 H new ATOM 0 HD2 LYS A 362 2.092 -3.820 7.758 1.00 0.00 H new ATOM 0 HD3 LYS A 362 1.134 -3.833 6.290 1.00 0.00 H new ATOM 0 HE2 LYS A 362 -0.540 -4.209 7.832 1.00 0.00 H new ATOM 0 HE3 LYS A 362 -0.101 -5.868 7.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -0.252 -5.488 9.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 1.347 -5.870 9.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 0.921 -4.263 9.770 1.00 0.00 H new ATOM 276 N ILE A 363 1.216 -8.767 3.709 1.00 0.00 N ATOM 277 CA ILE A 363 0.466 -9.495 2.693 1.00 0.00 C ATOM 278 C ILE A 363 -1.004 -9.093 2.702 1.00 0.00 C ATOM 279 O ILE A 363 -1.603 -8.911 3.762 1.00 0.00 O ATOM 280 CB ILE A 363 0.572 -11.018 2.898 1.00 0.00 C ATOM 281 CG1 ILE A 363 2.038 -11.456 2.883 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.217 -11.753 1.825 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.754 -11.126 1.592 1.00 0.00 C ATOM 0 H ILE A 363 1.073 -9.104 4.661 1.00 0.00 H new ATOM 0 HA ILE A 363 0.905 -9.235 1.730 1.00 0.00 H new ATOM 0 HB ILE A 363 0.147 -11.269 3.870 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.560 -10.977 3.711 1.00 0.00 H new ATOM 0 HG13 ILE A 363 2.089 -12.531 3.053 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.132 -12.828 1.983 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.265 -11.460 1.879 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.181 -11.499 0.843 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.788 -11.465 1.653 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.256 -11.627 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.734 -10.048 1.430 1.00 0.00 H new ATOM 295 N PHE A 364 -1.582 -8.957 1.513 1.00 0.00 N ATOM 296 CA PHE A 364 -2.984 -8.577 1.383 1.00 0.00 C ATOM 297 C PHE A 364 -3.732 -9.557 0.483 1.00 0.00 C ATOM 298 O PHE A 364 -3.149 -10.508 -0.036 1.00 0.00 O ATOM 299 CB PHE A 364 -3.101 -7.159 0.820 1.00 0.00 C ATOM 300 CG PHE A 364 -2.605 -6.099 1.761 1.00 0.00 C ATOM 301 CD1 PHE A 364 -3.299 -5.805 2.923 1.00 0.00 C ATOM 302 CD2 PHE A 364 -1.444 -5.394 1.482 1.00 0.00 C ATOM 303 CE1 PHE A 364 -2.845 -4.830 3.791 1.00 0.00 C ATOM 304 CE2 PHE A 364 -0.985 -4.418 2.346 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.687 -4.135 3.501 1.00 0.00 C ATOM 0 H PHE A 364 -1.101 -9.104 0.626 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.435 -8.605 2.375 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.539 -7.099 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.144 -6.958 0.576 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -4.206 -6.344 3.154 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -0.892 -5.610 0.579 1.00 0.00 H new ATOM 0 HE1 PHE A 364 -3.395 -4.612 4.695 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -0.078 -3.877 2.118 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.331 -3.371 4.177 1.00 0.00 H new ATOM 315 N ARG A 365 -5.027 -9.317 0.305 1.00 0.00 N ATOM 316 CA ARG A 365 -5.856 -10.178 -0.530 1.00 0.00 C ATOM 317 C ARG A 365 -5.779 -9.753 -1.994 1.00 0.00 C ATOM 318 O ARG A 365 -5.325 -10.514 -2.848 1.00 0.00 O ATOM 319 CB ARG A 365 -7.309 -10.141 -0.053 1.00 0.00 C ATOM 320 CG ARG A 365 -7.553 -10.938 1.218 1.00 0.00 C ATOM 321 CD ARG A 365 -7.357 -12.428 0.987 1.00 0.00 C ATOM 322 NE ARG A 365 -7.808 -13.223 2.127 1.00 0.00 N ATOM 323 CZ ARG A 365 -7.145 -13.300 3.276 1.00 0.00 C ATOM 324 NH1 ARG A 365 -6.010 -12.635 3.437 1.00 0.00 N ATOM 325 NH2 ARG A 365 -7.619 -14.044 4.267 1.00 0.00 N ATOM 0 H ARG A 365 -5.525 -8.534 0.728 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.479 -11.197 -0.445 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -7.601 -9.105 0.117 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.952 -10.528 -0.844 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -6.873 -10.597 1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -8.566 -10.754 1.575 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -7.904 -12.731 0.094 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -6.303 -12.630 0.799 1.00 0.00 H new ATOM 0 HE ARG A 365 -8.678 -13.747 2.036 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -5.643 -12.062 2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -5.504 -12.696 4.320 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -8.492 -14.557 4.147 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -7.110 -14.103 5.149 1.00 0.00 H new ATOM 339 N ASP A 366 -6.226 -8.534 -2.275 1.00 0.00 N ATOM 340 CA ASP A 366 -6.207 -8.008 -3.635 1.00 0.00 C ATOM 341 C ASP A 366 -5.683 -6.575 -3.656 1.00 0.00 C ATOM 342 O ASP A 366 -5.469 -5.966 -2.608 1.00 0.00 O ATOM 343 CB ASP A 366 -7.609 -8.060 -4.244 1.00 0.00 C ATOM 344 CG ASP A 366 -7.581 -8.122 -5.758 1.00 0.00 C ATOM 345 OD1 ASP A 366 -7.505 -9.243 -6.305 1.00 0.00 O ATOM 346 OD2 ASP A 366 -7.635 -7.051 -6.397 1.00 0.00 O ATOM 0 H ASP A 366 -6.606 -7.892 -1.580 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.538 -8.630 -4.230 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.138 -8.931 -3.857 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -8.171 -7.181 -3.930 1.00 0.00 H new ATOM 351 N VAL A 367 -5.478 -6.043 -4.856 1.00 0.00 N ATOM 352 CA VAL A 367 -4.979 -4.682 -5.014 1.00 0.00 C ATOM 353 C VAL A 367 -5.990 -3.663 -4.502 1.00 0.00 C ATOM 354 O VAL A 367 -5.626 -2.554 -4.110 1.00 0.00 O ATOM 355 CB VAL A 367 -4.654 -4.371 -6.487 1.00 0.00 C ATOM 356 CG1 VAL A 367 -3.971 -3.017 -6.609 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.788 -5.470 -7.085 1.00 0.00 C ATOM 0 H VAL A 367 -5.650 -6.534 -5.734 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.065 -4.610 -4.425 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.589 -4.331 -7.047 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.749 -2.815 -7.657 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.630 -2.241 -6.221 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.043 -3.024 -6.037 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.568 -5.234 -8.126 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -2.856 -5.544 -6.525 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.319 -6.421 -7.033 1.00 0.00 H new ATOM 367 N TYR A 368 -7.262 -4.046 -4.508 1.00 0.00 N ATOM 368 CA TYR A 368 -8.328 -3.164 -4.046 1.00 0.00 C ATOM 369 C TYR A 368 -8.033 -2.642 -2.643 1.00 0.00 C ATOM 370 O TYR A 368 -8.378 -1.510 -2.304 1.00 0.00 O ATOM 371 CB TYR A 368 -9.668 -3.901 -4.058 1.00 0.00 C ATOM 372 CG TYR A 368 -10.862 -2.989 -3.882 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.327 -2.657 -2.616 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.523 -2.458 -4.983 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.418 -1.825 -2.451 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.613 -1.625 -4.828 1.00 0.00 C ATOM 377 CZ TYR A 368 -13.057 -1.311 -3.560 1.00 0.00 C ATOM 378 OH TYR A 368 -14.143 -0.481 -3.400 1.00 0.00 O ATOM 0 H TYR A 368 -7.580 -4.961 -4.827 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.383 -2.314 -4.726 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.769 -4.440 -5.000 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.670 -4.646 -3.263 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.827 -3.056 -1.746 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -11.178 -2.701 -5.977 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.768 -1.579 -1.459 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -13.115 -1.221 -5.695 1.00 0.00 H new ATOM 0 HH TYR A 368 -14.476 -0.205 -4.279 1.00 0.00 H new ATOM 388 N HIS A 369 -7.392 -3.477 -1.831 1.00 0.00 N ATOM 389 CA HIS A 369 -7.049 -3.101 -0.464 1.00 0.00 C ATOM 390 C HIS A 369 -5.732 -2.331 -0.427 1.00 0.00 C ATOM 391 O HIS A 369 -5.527 -1.472 0.431 1.00 0.00 O ATOM 392 CB HIS A 369 -6.952 -4.344 0.420 1.00 0.00 C ATOM 393 CG HIS A 369 -8.280 -4.958 0.739 1.00 0.00 C ATOM 394 ND1 HIS A 369 -9.346 -4.942 -0.136 1.00 0.00 N ATOM 395 CD2 HIS A 369 -8.712 -5.610 1.844 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.376 -5.555 0.418 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.018 -5.971 1.619 1.00 0.00 N ATOM 0 H HIS A 369 -7.100 -4.418 -2.096 1.00 0.00 H new ATOM 0 HA HIS A 369 -7.839 -2.454 -0.082 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.328 -5.086 -0.078 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -6.450 -4.079 1.351 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -8.137 -5.809 2.736 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -11.347 -5.693 -0.035 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -10.614 -6.478 2.273 1.00 0.00 H new ATOM 405 N LEU A 370 -4.842 -2.645 -1.362 1.00 0.00 N ATOM 406 CA LEU A 370 -3.544 -1.984 -1.436 1.00 0.00 C ATOM 407 C LEU A 370 -3.695 -0.538 -1.896 1.00 0.00 C ATOM 408 O LEU A 370 -2.864 0.314 -1.583 1.00 0.00 O ATOM 409 CB LEU A 370 -2.618 -2.740 -2.390 1.00 0.00 C ATOM 410 CG LEU A 370 -1.285 -2.063 -2.709 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.341 -2.155 -1.520 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.652 -2.686 -3.945 1.00 0.00 C ATOM 0 H LEU A 370 -4.996 -3.353 -2.080 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.106 -1.985 -0.438 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.411 -3.721 -1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.151 -2.906 -3.326 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.475 -1.010 -2.915 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.602 -1.668 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -0.791 -1.661 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.157 -3.203 -1.282 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.296 -2.191 -4.157 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.476 -3.747 -3.768 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.322 -2.566 -4.796 1.00 0.00 H new ATOM 424 N ASN A 371 -4.764 -0.267 -2.638 1.00 0.00 N ATOM 425 CA ASN A 371 -5.025 1.078 -3.140 1.00 0.00 C ATOM 426 C ASN A 371 -5.031 2.092 -2.000 1.00 0.00 C ATOM 427 O ASN A 371 -4.191 2.991 -1.952 1.00 0.00 O ATOM 428 CB ASN A 371 -6.364 1.117 -3.879 1.00 0.00 C ATOM 429 CG ASN A 371 -6.333 0.329 -5.174 1.00 0.00 C ATOM 430 OD1 ASN A 371 -5.266 -0.044 -5.662 1.00 0.00 O ATOM 431 ND2 ASN A 371 -7.508 0.070 -5.737 1.00 0.00 N ATOM 0 H ASN A 371 -5.463 -0.960 -2.905 1.00 0.00 H new ATOM 0 HA ASN A 371 -4.227 1.342 -3.833 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -7.145 0.717 -3.232 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.627 2.153 -4.093 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -7.551 -0.458 -6.609 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -8.368 0.399 -5.297 1.00 0.00 H new ATOM 438 N ARG A 372 -5.982 1.940 -1.084 1.00 0.00 N ATOM 439 CA ARG A 372 -6.097 2.842 0.055 1.00 0.00 C ATOM 440 C ARG A 372 -4.887 2.713 0.976 1.00 0.00 C ATOM 441 O ARG A 372 -4.410 3.701 1.534 1.00 0.00 O ATOM 442 CB ARG A 372 -7.379 2.550 0.836 1.00 0.00 C ATOM 443 CG ARG A 372 -7.825 3.699 1.726 1.00 0.00 C ATOM 444 CD ARG A 372 -7.219 3.593 3.117 1.00 0.00 C ATOM 445 NE ARG A 372 -7.819 2.512 3.894 1.00 0.00 N ATOM 446 CZ ARG A 372 -7.656 2.372 5.205 1.00 0.00 C ATOM 447 NH1 ARG A 372 -6.918 3.240 5.882 1.00 0.00 N ATOM 448 NH2 ARG A 372 -8.234 1.361 5.842 1.00 0.00 N ATOM 0 H ARG A 372 -6.684 1.200 -1.109 1.00 0.00 H new ATOM 0 HA ARG A 372 -6.135 3.863 -0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -8.178 2.315 0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -7.226 1.663 1.451 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -7.534 4.646 1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -8.912 3.702 1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -6.145 3.426 3.033 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -7.355 4.537 3.644 1.00 0.00 H new ATOM 0 HE ARG A 372 -8.394 1.827 3.404 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -6.473 4.019 5.397 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -6.795 3.129 6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -8.804 0.691 5.325 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -8.109 1.254 6.849 1.00 0.00 H new ATOM 462 N HIS A 373 -4.396 1.487 1.130 1.00 0.00 N ATOM 463 CA HIS A 373 -3.241 1.228 1.983 1.00 0.00 C ATOM 464 C HIS A 373 -2.040 2.056 1.537 1.00 0.00 C ATOM 465 O HIS A 373 -1.262 2.536 2.362 1.00 0.00 O ATOM 466 CB HIS A 373 -2.887 -0.259 1.960 1.00 0.00 C ATOM 467 CG HIS A 373 -1.632 -0.587 2.708 1.00 0.00 C ATOM 468 ND1 HIS A 373 -1.541 -0.539 4.083 1.00 0.00 N ATOM 469 CD2 HIS A 373 -0.412 -0.972 2.265 1.00 0.00 C ATOM 470 CE1 HIS A 373 -0.319 -0.878 4.454 1.00 0.00 C ATOM 471 NE2 HIS A 373 0.386 -1.146 3.369 1.00 0.00 N ATOM 0 H HIS A 373 -4.779 0.658 0.676 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.501 1.516 3.002 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -3.713 -0.828 2.386 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -2.778 -0.582 0.925 1.00 0.00 H new ATOM 0 HD2 HIS A 373 -0.121 -1.116 1.235 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.042 -0.928 5.471 1.00 0.00 H new ATOM 0 HE2 HIS A 373 1.364 -1.435 3.354 1.00 0.00 H new ATOM 479 N LYS A 374 -1.893 2.220 0.226 1.00 0.00 N ATOM 480 CA LYS A 374 -0.787 2.990 -0.330 1.00 0.00 C ATOM 481 C LYS A 374 -0.891 4.458 0.069 1.00 0.00 C ATOM 482 O LYS A 374 0.118 5.114 0.330 1.00 0.00 O ATOM 483 CB LYS A 374 -0.769 2.865 -1.855 1.00 0.00 C ATOM 484 CG LYS A 374 -0.052 1.623 -2.356 1.00 0.00 C ATOM 485 CD LYS A 374 0.116 1.646 -3.866 1.00 0.00 C ATOM 486 CE LYS A 374 -1.229 1.649 -4.576 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.076 1.773 -6.052 1.00 0.00 N ATOM 0 H LYS A 374 -2.527 1.829 -0.471 1.00 0.00 H new ATOM 0 HA LYS A 374 0.142 2.588 0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -1.795 2.855 -2.222 1.00 0.00 H new ATOM 0 HB3 LYS A 374 -0.288 3.747 -2.278 1.00 0.00 H new ATOM 0 HG2 LYS A 374 0.927 1.551 -1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 374 -0.614 0.735 -2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 374 0.684 2.530 -4.157 1.00 0.00 H new ATOM 0 HD3 LYS A 374 0.694 0.777 -4.182 1.00 0.00 H new ATOM 0 HE2 LYS A 374 -1.765 0.729 -4.342 1.00 0.00 H new ATOM 0 HE3 LYS A 374 -1.835 2.475 -4.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -2.015 1.771 -6.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -0.587 2.663 -6.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -0.519 0.972 -6.412 1.00 0.00 H new ATOM 501 N LEU A 375 -2.117 4.968 0.117 1.00 0.00 N ATOM 502 CA LEU A 375 -2.353 6.359 0.487 1.00 0.00 C ATOM 503 C LEU A 375 -1.793 6.657 1.874 1.00 0.00 C ATOM 504 O LEU A 375 -1.330 7.765 2.143 1.00 0.00 O ATOM 505 CB LEU A 375 -3.850 6.670 0.452 1.00 0.00 C ATOM 506 CG LEU A 375 -4.527 6.560 -0.915 1.00 0.00 C ATOM 507 CD1 LEU A 375 -6.023 6.800 -0.791 1.00 0.00 C ATOM 508 CD2 LEU A 375 -3.907 7.543 -1.898 1.00 0.00 C ATOM 0 H LEU A 375 -2.963 4.439 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.839 6.993 -0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.357 5.995 1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -3.999 7.682 0.829 1.00 0.00 H new ATOM 0 HG LEU A 375 -4.372 5.550 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.487 6.718 -1.774 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.456 6.057 -0.121 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.199 7.798 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.401 7.451 -2.865 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.030 8.559 -1.523 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -2.845 7.324 -2.011 1.00 0.00 H new ATOM 520 N SER A 376 -1.836 5.658 2.750 1.00 0.00 N ATOM 521 CA SER A 376 -1.335 5.813 4.111 1.00 0.00 C ATOM 522 C SER A 376 0.181 5.988 4.114 1.00 0.00 C ATOM 523 O SER A 376 0.729 6.739 4.922 1.00 0.00 O ATOM 524 CB SER A 376 -1.721 4.601 4.961 1.00 0.00 C ATOM 525 OG SER A 376 -0.928 4.526 6.132 1.00 0.00 O ATOM 0 H SER A 376 -2.212 4.733 2.542 1.00 0.00 H new ATOM 0 HA SER A 376 -1.788 6.707 4.539 1.00 0.00 H new ATOM 0 HB2 SER A 376 -2.774 4.666 5.235 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.599 3.689 4.376 1.00 0.00 H new ATOM 0 HG SER A 376 -1.195 3.744 6.659 1.00 0.00 H new ATOM 531 N HIS A 377 0.853 5.290 3.205 1.00 0.00 N ATOM 532 CA HIS A 377 2.306 5.368 3.101 1.00 0.00 C ATOM 533 C HIS A 377 2.749 6.777 2.721 1.00 0.00 C ATOM 534 O HIS A 377 2.118 7.434 1.893 1.00 0.00 O ATOM 535 CB HIS A 377 2.820 4.363 2.070 1.00 0.00 C ATOM 536 CG HIS A 377 2.783 2.943 2.546 1.00 0.00 C ATOM 537 ND1 HIS A 377 2.791 2.597 3.881 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.736 1.779 1.857 1.00 0.00 C ATOM 539 CE1 HIS A 377 2.753 1.281 3.992 1.00 0.00 C ATOM 540 NE2 HIS A 377 2.718 0.761 2.778 1.00 0.00 N ATOM 0 H HIS A 377 0.415 4.664 2.529 1.00 0.00 H new ATOM 0 HA HIS A 377 2.728 5.124 4.076 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.223 4.449 1.162 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.845 4.621 1.803 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.716 1.671 0.783 1.00 0.00 H new ATOM 0 HE1 HIS A 377 2.751 0.725 4.918 1.00 0.00 H new ATOM 0 HE2 HIS A 377 2.683 -0.235 2.560 1.00 0.00 H new