USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 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 371 ASN : amide:sc= -0.0773 K(o=-0.73,f=-2.5!) USER MOD Set 1.2: A 374 LYS NZ :NH3+ -158:sc= -0.65 (180deg=-1.59) USER MOD Set 2.1: A 357 CYS SG : rot 90:sc= -0.446 USER MOD Set 2.2: A 360 CYS SG : rot -47:sc= 0.395 USER MOD Set 2.3: A 373 HIS : no HD1:sc= 0.305 K(o=-0.21,f=-5.6!) USER MOD Set 2.4: A 377 HIS : no HE2:sc= -0.459 K(o=-0.21,f=-2.4) USER MOD Single : A 354 GLN : amide:sc= -0.678 X(o=-0.68,f=-0.68) USER MOD Single : A 362 LYS NZ :NH3+ -146:sc= -0.319 (180deg=-1.76!) 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) USER MOD Single : A 376 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N GLN A 354 -0.772 -13.797 -4.714 1.00 0.00 N ATOM 151 CA GLN A 354 -1.412 -12.782 -3.885 1.00 0.00 C ATOM 152 C GLN A 354 -0.634 -11.471 -3.931 1.00 0.00 C ATOM 153 O GLN A 354 0.409 -11.379 -4.578 1.00 0.00 O ATOM 154 CB GLN A 354 -1.525 -13.272 -2.440 1.00 0.00 C ATOM 155 CG GLN A 354 -0.181 -13.451 -1.751 1.00 0.00 C ATOM 156 CD GLN A 354 0.543 -14.704 -2.202 1.00 0.00 C ATOM 157 OE1 GLN A 354 0.081 -15.821 -1.966 1.00 0.00 O ATOM 158 NE2 GLN A 354 1.685 -14.525 -2.855 1.00 0.00 N ATOM 0 HA GLN A 354 -2.412 -12.603 -4.280 1.00 0.00 H new ATOM 0 HB2 GLN A 354 -2.124 -12.562 -1.870 1.00 0.00 H new ATOM 0 HB3 GLN A 354 -2.059 -14.222 -2.428 1.00 0.00 H new ATOM 0 HG2 GLN A 354 0.445 -12.582 -1.952 1.00 0.00 H new ATOM 0 HG3 GLN A 354 -0.332 -13.492 -0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 354 2.031 -13.581 -3.029 1.00 0.00 H new ATOM 0 HE22 GLN A 354 2.217 -15.331 -3.183 1.00 0.00 H new ATOM 167 N VAL A 355 -1.149 -10.459 -3.240 1.00 0.00 N ATOM 168 CA VAL A 355 -0.503 -9.153 -3.202 1.00 0.00 C ATOM 169 C VAL A 355 0.267 -8.959 -1.900 1.00 0.00 C ATOM 170 O VAL A 355 -0.224 -9.289 -0.821 1.00 0.00 O ATOM 171 CB VAL A 355 -1.529 -8.014 -3.352 1.00 0.00 C ATOM 172 CG1 VAL A 355 -0.824 -6.671 -3.467 1.00 0.00 C ATOM 173 CG2 VAL A 355 -2.424 -8.260 -4.557 1.00 0.00 C ATOM 0 H VAL A 355 -2.012 -10.519 -2.699 1.00 0.00 H new ATOM 0 HA VAL A 355 0.192 -9.119 -4.041 1.00 0.00 H new ATOM 0 HB VAL A 355 -2.155 -7.993 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 355 -1.565 -5.879 -3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 355 -0.229 -6.495 -2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 355 -0.172 -6.676 -4.340 1.00 0.00 H new ATOM 0 HG21 VAL A 355 -3.143 -7.446 -4.648 1.00 0.00 H new ATOM 0 HG22 VAL A 355 -1.814 -8.309 -5.459 1.00 0.00 H new ATOM 0 HG23 VAL A 355 -2.957 -9.202 -4.428 1.00 0.00 H new ATOM 183 N ALA A 356 1.477 -8.420 -2.010 1.00 0.00 N ATOM 184 CA ALA A 356 2.315 -8.180 -0.842 1.00 0.00 C ATOM 185 C ALA A 356 3.045 -6.846 -0.955 1.00 0.00 C ATOM 186 O ALA A 356 3.870 -6.651 -1.849 1.00 0.00 O ATOM 187 CB ALA A 356 3.312 -9.316 -0.665 1.00 0.00 C ATOM 0 H ALA A 356 1.898 -8.141 -2.896 1.00 0.00 H new ATOM 0 HA ALA A 356 1.669 -8.138 0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 356 3.931 -9.123 0.211 1.00 0.00 H new ATOM 0 HB2 ALA A 356 2.774 -10.254 -0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 356 3.946 -9.385 -1.549 1.00 0.00 H new ATOM 193 N CYS A 357 2.737 -5.929 -0.044 1.00 0.00 N ATOM 194 CA CYS A 357 3.362 -4.612 -0.041 1.00 0.00 C ATOM 195 C CYS A 357 4.872 -4.727 0.148 1.00 0.00 C ATOM 196 O CYS A 357 5.343 -5.207 1.178 1.00 0.00 O ATOM 197 CB CYS A 357 2.763 -3.742 1.066 1.00 0.00 C ATOM 198 SG CYS A 357 3.085 -1.960 0.867 1.00 0.00 S ATOM 0 H CYS A 357 2.057 -6.074 0.703 1.00 0.00 H new ATOM 0 HA CYS A 357 3.169 -4.144 -1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 357 1.686 -3.904 1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 357 3.163 -4.068 2.026 1.00 0.00 H new ATOM 0 HG CYS A 357 2.129 -1.422 0.169 1.00 0.00 H new ATOM 203 N GLU A 358 5.624 -4.284 -0.855 1.00 0.00 N ATOM 204 CA GLU A 358 7.080 -4.338 -0.799 1.00 0.00 C ATOM 205 C GLU A 358 7.652 -3.035 -0.249 1.00 0.00 C ATOM 206 O GLU A 358 8.846 -2.764 -0.382 1.00 0.00 O ATOM 207 CB GLU A 358 7.656 -4.614 -2.189 1.00 0.00 C ATOM 208 CG GLU A 358 7.116 -5.880 -2.832 1.00 0.00 C ATOM 209 CD GLU A 358 7.905 -7.115 -2.442 1.00 0.00 C ATOM 210 OE1 GLU A 358 9.016 -7.303 -2.982 1.00 0.00 O ATOM 211 OE2 GLU A 358 7.413 -7.893 -1.598 1.00 0.00 O ATOM 0 H GLU A 358 5.249 -3.884 -1.715 1.00 0.00 H new ATOM 0 HA GLU A 358 7.362 -5.150 -0.129 1.00 0.00 H new ATOM 0 HB2 GLU A 358 7.438 -3.766 -2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 358 8.741 -4.689 -2.115 1.00 0.00 H new ATOM 0 HG2 GLU A 358 6.073 -6.013 -2.543 1.00 0.00 H new ATOM 0 HG3 GLU A 358 7.135 -5.769 -3.916 1.00 0.00 H new ATOM 218 N ILE A 359 6.792 -2.232 0.369 1.00 0.00 N ATOM 219 CA ILE A 359 7.211 -0.959 0.940 1.00 0.00 C ATOM 220 C ILE A 359 7.515 -1.096 2.428 1.00 0.00 C ATOM 221 O ILE A 359 8.540 -0.614 2.911 1.00 0.00 O ATOM 222 CB ILE A 359 6.136 0.127 0.745 1.00 0.00 C ATOM 223 CG1 ILE A 359 5.854 0.334 -0.745 1.00 0.00 C ATOM 224 CG2 ILE A 359 6.577 1.431 1.393 1.00 0.00 C ATOM 225 CD1 ILE A 359 4.664 1.227 -1.016 1.00 0.00 C ATOM 0 H ILE A 359 5.801 -2.441 0.487 1.00 0.00 H new ATOM 0 HA ILE A 359 8.117 -0.661 0.413 1.00 0.00 H new ATOM 0 HB ILE A 359 5.216 -0.202 1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 359 6.737 0.765 -1.217 1.00 0.00 H new ATOM 0 HG13 ILE A 359 5.684 -0.636 -1.213 1.00 0.00 H new ATOM 0 HG21 ILE A 359 5.807 2.189 1.247 1.00 0.00 H new ATOM 0 HG22 ILE A 359 6.732 1.273 2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 359 7.508 1.767 0.937 1.00 0.00 H new ATOM 0 HD11 ILE A 359 4.523 1.329 -2.092 1.00 0.00 H new ATOM 0 HD12 ILE A 359 3.770 0.787 -0.573 1.00 0.00 H new ATOM 0 HD13 ILE A 359 4.839 2.210 -0.578 1.00 0.00 H new ATOM 237 N CYS A 360 6.617 -1.759 3.150 1.00 0.00 N ATOM 238 CA CYS A 360 6.788 -1.962 4.584 1.00 0.00 C ATOM 239 C CYS A 360 6.874 -3.449 4.916 1.00 0.00 C ATOM 240 O CYS A 360 7.689 -3.866 5.737 1.00 0.00 O ATOM 241 CB CYS A 360 5.629 -1.323 5.352 1.00 0.00 C ATOM 242 SG CYS A 360 3.981 -1.772 4.720 1.00 0.00 S ATOM 0 H CYS A 360 5.764 -2.165 2.765 1.00 0.00 H new ATOM 0 HA CYS A 360 7.721 -1.486 4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 360 5.697 -1.615 6.400 1.00 0.00 H new ATOM 0 HB3 CYS A 360 5.737 -0.239 5.316 1.00 0.00 H new ATOM 0 HG CYS A 360 3.963 -1.644 3.426 1.00 0.00 H new ATOM 247 N GLY A 361 6.027 -4.244 4.269 1.00 0.00 N ATOM 248 CA GLY A 361 6.023 -5.676 4.509 1.00 0.00 C ATOM 249 C GLY A 361 4.699 -6.169 5.057 1.00 0.00 C ATOM 250 O GLY A 361 4.571 -6.431 6.253 1.00 0.00 O ATOM 0 H GLY A 361 5.344 -3.922 3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 361 6.244 -6.198 3.578 1.00 0.00 H new ATOM 0 HA3 GLY A 361 6.819 -5.926 5.211 1.00 0.00 H new ATOM 254 N LYS A 362 3.708 -6.294 4.180 1.00 0.00 N ATOM 255 CA LYS A 362 2.385 -6.758 4.582 1.00 0.00 C ATOM 256 C LYS A 362 1.694 -7.489 3.435 1.00 0.00 C ATOM 257 O LYS A 362 1.855 -7.126 2.269 1.00 0.00 O ATOM 258 CB LYS A 362 1.525 -5.578 5.040 1.00 0.00 C ATOM 259 CG LYS A 362 2.003 -4.945 6.335 1.00 0.00 C ATOM 260 CD LYS A 362 1.232 -3.674 6.653 1.00 0.00 C ATOM 261 CE LYS A 362 -0.025 -3.971 7.456 1.00 0.00 C ATOM 262 NZ LYS A 362 -1.097 -4.565 6.610 1.00 0.00 N ATOM 0 H LYS A 362 3.796 -6.080 3.186 1.00 0.00 H new ATOM 0 HA LYS A 362 2.508 -7.454 5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 362 1.516 -4.820 4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 362 0.497 -5.917 5.168 1.00 0.00 H new ATOM 0 HG2 LYS A 362 1.887 -5.656 7.153 1.00 0.00 H new ATOM 0 HG3 LYS A 362 3.066 -4.717 6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 362 1.870 -2.991 7.213 1.00 0.00 H new ATOM 0 HD3 LYS A 362 0.962 -3.169 5.725 1.00 0.00 H new ATOM 0 HE2 LYS A 362 0.217 -4.655 8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 362 -0.390 -3.051 7.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 362 -2.026 -4.242 6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 362 -0.966 -4.266 5.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 362 -1.049 -5.602 6.667 1.00 0.00 H new ATOM 276 N ILE A 363 0.923 -8.517 3.773 1.00 0.00 N ATOM 277 CA ILE A 363 0.206 -9.296 2.772 1.00 0.00 C ATOM 278 C ILE A 363 -1.258 -8.875 2.692 1.00 0.00 C ATOM 279 O ILE A 363 -1.866 -8.511 3.700 1.00 0.00 O ATOM 280 CB ILE A 363 0.279 -10.804 3.073 1.00 0.00 C ATOM 281 CG1 ILE A 363 1.737 -11.250 3.204 1.00 0.00 C ATOM 282 CG2 ILE A 363 -0.427 -11.597 1.983 1.00 0.00 C ATOM 283 CD1 ILE A 363 2.531 -11.103 1.925 1.00 0.00 C ATOM 0 H ILE A 363 0.779 -8.830 4.733 1.00 0.00 H new ATOM 0 HA ILE A 363 0.690 -9.101 1.815 1.00 0.00 H new ATOM 0 HB ILE A 363 -0.227 -10.995 4.020 1.00 0.00 H new ATOM 0 HG12 ILE A 363 2.218 -10.667 3.990 1.00 0.00 H new ATOM 0 HG13 ILE A 363 1.762 -12.293 3.520 1.00 0.00 H new ATOM 0 HG21 ILE A 363 -0.367 -12.661 2.210 1.00 0.00 H new ATOM 0 HG22 ILE A 363 -1.473 -11.295 1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 363 0.052 -11.403 1.023 1.00 0.00 H new ATOM 0 HD11 ILE A 363 3.555 -11.438 2.092 1.00 0.00 H new ATOM 0 HD12 ILE A 363 2.074 -11.708 1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 363 2.537 -10.057 1.618 1.00 0.00 H new ATOM 295 N PHE A 364 -1.819 -8.927 1.489 1.00 0.00 N ATOM 296 CA PHE A 364 -3.212 -8.552 1.278 1.00 0.00 C ATOM 297 C PHE A 364 -3.952 -9.630 0.491 1.00 0.00 C ATOM 298 O PHE A 364 -3.374 -10.654 0.125 1.00 0.00 O ATOM 299 CB PHE A 364 -3.296 -7.216 0.537 1.00 0.00 C ATOM 300 CG PHE A 364 -2.723 -6.064 1.312 1.00 0.00 C ATOM 301 CD1 PHE A 364 -1.351 -5.893 1.412 1.00 0.00 C ATOM 302 CD2 PHE A 364 -3.555 -5.153 1.941 1.00 0.00 C ATOM 303 CE1 PHE A 364 -0.820 -4.834 2.124 1.00 0.00 C ATOM 304 CE2 PHE A 364 -3.030 -4.092 2.654 1.00 0.00 C ATOM 305 CZ PHE A 364 -1.661 -3.933 2.747 1.00 0.00 C ATOM 0 H PHE A 364 -1.330 -9.225 0.645 1.00 0.00 H new ATOM 0 HA PHE A 364 -3.686 -8.449 2.254 1.00 0.00 H new ATOM 0 HB2 PHE A 364 -2.769 -7.303 -0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 364 -4.339 -7.004 0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 364 -0.689 -6.596 0.928 1.00 0.00 H new ATOM 0 HD2 PHE A 364 -4.626 -5.273 1.874 1.00 0.00 H new ATOM 0 HE1 PHE A 364 0.251 -4.711 2.193 1.00 0.00 H new ATOM 0 HE2 PHE A 364 -3.690 -3.387 3.138 1.00 0.00 H new ATOM 0 HZ PHE A 364 -1.249 -3.106 3.306 1.00 0.00 H new ATOM 315 N ARG A 365 -5.234 -9.392 0.235 1.00 0.00 N ATOM 316 CA ARG A 365 -6.055 -10.343 -0.506 1.00 0.00 C ATOM 317 C ARG A 365 -6.217 -9.903 -1.958 1.00 0.00 C ATOM 318 O ARG A 365 -6.327 -10.734 -2.860 1.00 0.00 O ATOM 319 CB ARG A 365 -7.428 -10.485 0.152 1.00 0.00 C ATOM 320 CG ARG A 365 -8.182 -9.171 0.278 1.00 0.00 C ATOM 321 CD ARG A 365 -9.563 -9.377 0.881 1.00 0.00 C ATOM 322 NE ARG A 365 -10.447 -10.117 -0.017 1.00 0.00 N ATOM 323 CZ ARG A 365 -11.544 -10.748 0.387 1.00 0.00 C ATOM 324 NH1 ARG A 365 -11.890 -10.728 1.667 1.00 0.00 N ATOM 325 NH2 ARG A 365 -12.297 -11.399 -0.489 1.00 0.00 N ATOM 0 H ARG A 365 -5.727 -8.549 0.530 1.00 0.00 H new ATOM 0 HA ARG A 365 -5.552 -11.310 -0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 365 -8.029 -11.185 -0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 365 -7.303 -10.919 1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 365 -7.612 -8.481 0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 365 -8.278 -8.710 -0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 365 -9.470 -9.916 1.824 1.00 0.00 H new ATOM 0 HD3 ARG A 365 -10.007 -8.408 1.110 1.00 0.00 H new ATOM 0 HE ARG A 365 -10.209 -10.151 -1.008 1.00 0.00 H new ATOM 0 HH11 ARG A 365 -11.313 -10.227 2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 365 -12.733 -11.213 1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 365 -12.034 -11.416 -1.474 1.00 0.00 H new ATOM 0 HH22 ARG A 365 -13.139 -11.883 -0.177 1.00 0.00 H new ATOM 339 N ASP A 366 -6.233 -8.593 -2.176 1.00 0.00 N ATOM 340 CA ASP A 366 -6.382 -8.042 -3.518 1.00 0.00 C ATOM 341 C ASP A 366 -5.653 -6.708 -3.642 1.00 0.00 C ATOM 342 O ASP A 366 -5.037 -6.234 -2.688 1.00 0.00 O ATOM 343 CB ASP A 366 -7.862 -7.863 -3.858 1.00 0.00 C ATOM 344 CG ASP A 366 -8.581 -9.187 -4.030 1.00 0.00 C ATOM 345 OD1 ASP A 366 -8.555 -9.734 -5.152 1.00 0.00 O ATOM 346 OD2 ASP A 366 -9.170 -9.675 -3.043 1.00 0.00 O ATOM 0 H ASP A 366 -6.145 -7.892 -1.440 1.00 0.00 H new ATOM 0 HA ASP A 366 -5.938 -8.744 -4.224 1.00 0.00 H new ATOM 0 HB2 ASP A 366 -8.347 -7.290 -3.068 1.00 0.00 H new ATOM 0 HB3 ASP A 366 -7.953 -7.281 -4.775 1.00 0.00 H new ATOM 351 N VAL A 367 -5.727 -6.107 -4.826 1.00 0.00 N ATOM 352 CA VAL A 367 -5.075 -4.827 -5.075 1.00 0.00 C ATOM 353 C VAL A 367 -5.950 -3.666 -4.616 1.00 0.00 C ATOM 354 O VAL A 367 -5.447 -2.620 -4.204 1.00 0.00 O ATOM 355 CB VAL A 367 -4.744 -4.647 -6.569 1.00 0.00 C ATOM 356 CG1 VAL A 367 -4.037 -3.320 -6.803 1.00 0.00 C ATOM 357 CG2 VAL A 367 -3.898 -5.807 -7.070 1.00 0.00 C ATOM 0 H VAL A 367 -6.232 -6.486 -5.627 1.00 0.00 H new ATOM 0 HA VAL A 367 -4.147 -4.827 -4.502 1.00 0.00 H new ATOM 0 HB VAL A 367 -5.677 -4.638 -7.132 1.00 0.00 H new ATOM 0 HG11 VAL A 367 -3.811 -3.210 -7.864 1.00 0.00 H new ATOM 0 HG12 VAL A 367 -4.683 -2.502 -6.483 1.00 0.00 H new ATOM 0 HG13 VAL A 367 -3.110 -3.296 -6.230 1.00 0.00 H new ATOM 0 HG21 VAL A 367 -3.673 -5.664 -8.127 1.00 0.00 H new ATOM 0 HG22 VAL A 367 -2.968 -5.850 -6.504 1.00 0.00 H new ATOM 0 HG23 VAL A 367 -4.446 -6.740 -6.939 1.00 0.00 H new ATOM 367 N TYR A 368 -7.263 -3.856 -4.691 1.00 0.00 N ATOM 368 CA TYR A 368 -8.209 -2.824 -4.285 1.00 0.00 C ATOM 369 C TYR A 368 -7.968 -2.402 -2.838 1.00 0.00 C ATOM 370 O TYR A 368 -8.051 -1.221 -2.502 1.00 0.00 O ATOM 371 CB TYR A 368 -9.645 -3.326 -4.449 1.00 0.00 C ATOM 372 CG TYR A 368 -10.691 -2.289 -4.107 1.00 0.00 C ATOM 373 CD1 TYR A 368 -11.095 -2.088 -2.793 1.00 0.00 C ATOM 374 CD2 TYR A 368 -11.275 -1.510 -5.098 1.00 0.00 C ATOM 375 CE1 TYR A 368 -12.052 -1.143 -2.477 1.00 0.00 C ATOM 376 CE2 TYR A 368 -12.230 -0.561 -4.791 1.00 0.00 C ATOM 377 CZ TYR A 368 -12.616 -0.382 -3.479 1.00 0.00 C ATOM 378 OH TYR A 368 -13.568 0.562 -3.167 1.00 0.00 O ATOM 0 H TYR A 368 -7.696 -4.715 -5.029 1.00 0.00 H new ATOM 0 HA TYR A 368 -8.059 -1.956 -4.927 1.00 0.00 H new ATOM 0 HB2 TYR A 368 -9.792 -3.652 -5.479 1.00 0.00 H new ATOM 0 HB3 TYR A 368 -9.790 -4.200 -3.814 1.00 0.00 H new ATOM 0 HD1 TYR A 368 -10.654 -2.680 -2.005 1.00 0.00 H new ATOM 0 HD2 TYR A 368 -10.977 -1.649 -6.127 1.00 0.00 H new ATOM 0 HE1 TYR A 368 -12.357 -1.001 -1.451 1.00 0.00 H new ATOM 0 HE2 TYR A 368 -12.672 0.038 -5.574 1.00 0.00 H new ATOM 0 HH TYR A 368 -13.863 1.012 -3.986 1.00 0.00 H new ATOM 388 N HIS A 369 -7.668 -3.378 -1.986 1.00 0.00 N ATOM 389 CA HIS A 369 -7.413 -3.109 -0.576 1.00 0.00 C ATOM 390 C HIS A 369 -6.025 -2.508 -0.379 1.00 0.00 C ATOM 391 O HIS A 369 -5.780 -1.787 0.589 1.00 0.00 O ATOM 392 CB HIS A 369 -7.546 -4.394 0.242 1.00 0.00 C ATOM 393 CG HIS A 369 -8.962 -4.848 0.419 1.00 0.00 C ATOM 394 ND1 HIS A 369 -9.658 -4.701 1.600 1.00 0.00 N ATOM 395 CD2 HIS A 369 -9.814 -5.448 -0.446 1.00 0.00 C ATOM 396 CE1 HIS A 369 -10.876 -5.192 1.455 1.00 0.00 C ATOM 397 NE2 HIS A 369 -10.996 -5.651 0.222 1.00 0.00 N ATOM 0 H HIS A 369 -7.596 -4.361 -2.248 1.00 0.00 H new ATOM 0 HA HIS A 369 -8.154 -2.388 -0.230 1.00 0.00 H new ATOM 0 HB2 HIS A 369 -6.978 -5.186 -0.246 1.00 0.00 H new ATOM 0 HB3 HIS A 369 -7.098 -4.238 1.223 1.00 0.00 H new ATOM 0 HD2 HIS A 369 -9.603 -5.717 -1.471 1.00 0.00 H new ATOM 0 HE1 HIS A 369 -11.643 -5.214 2.215 1.00 0.00 H new ATOM 0 HE2 HIS A 369 -11.831 -6.086 -0.170 1.00 0.00 H new ATOM 405 N LEU A 370 -5.119 -2.811 -1.302 1.00 0.00 N ATOM 406 CA LEU A 370 -3.754 -2.301 -1.230 1.00 0.00 C ATOM 407 C LEU A 370 -3.686 -0.857 -1.716 1.00 0.00 C ATOM 408 O LEU A 370 -2.822 -0.090 -1.293 1.00 0.00 O ATOM 409 CB LEU A 370 -2.817 -3.176 -2.065 1.00 0.00 C ATOM 410 CG LEU A 370 -1.420 -2.609 -2.322 1.00 0.00 C ATOM 411 CD1 LEU A 370 -0.640 -2.501 -1.021 1.00 0.00 C ATOM 412 CD2 LEU A 370 -0.671 -3.473 -3.326 1.00 0.00 C ATOM 0 H LEU A 370 -5.305 -3.407 -2.109 1.00 0.00 H new ATOM 0 HA LEU A 370 -3.436 -2.330 -0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 370 -2.710 -4.139 -1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 370 -3.292 -3.367 -3.027 1.00 0.00 H new ATOM 0 HG LEU A 370 -1.526 -1.609 -2.741 1.00 0.00 H new ATOM 0 HD11 LEU A 370 0.351 -2.096 -1.224 1.00 0.00 H new ATOM 0 HD12 LEU A 370 -1.169 -1.840 -0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 370 -0.543 -3.489 -0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 370 0.321 -3.055 -3.497 1.00 0.00 H new ATOM 0 HD22 LEU A 370 -0.575 -4.486 -2.935 1.00 0.00 H new ATOM 0 HD23 LEU A 370 -1.221 -3.498 -4.267 1.00 0.00 H new ATOM 424 N ASN A 371 -4.604 -0.493 -2.605 1.00 0.00 N ATOM 425 CA ASN A 371 -4.649 0.861 -3.146 1.00 0.00 C ATOM 426 C ASN A 371 -4.803 1.889 -2.029 1.00 0.00 C ATOM 427 O ASN A 371 -4.213 2.968 -2.080 1.00 0.00 O ATOM 428 CB ASN A 371 -5.804 0.996 -4.141 1.00 0.00 C ATOM 429 CG ASN A 371 -5.474 0.397 -5.495 1.00 0.00 C ATOM 430 OD1 ASN A 371 -4.309 0.154 -5.811 1.00 0.00 O ATOM 431 ND2 ASN A 371 -6.501 0.156 -6.301 1.00 0.00 N ATOM 0 H ASN A 371 -5.326 -1.116 -2.966 1.00 0.00 H new ATOM 0 HA ASN A 371 -3.708 1.051 -3.663 1.00 0.00 H new ATOM 0 HB2 ASN A 371 -6.689 0.505 -3.735 1.00 0.00 H new ATOM 0 HB3 ASN A 371 -6.053 2.050 -4.264 1.00 0.00 H new ATOM 0 HD21 ASN A 371 -6.341 -0.247 -7.224 1.00 0.00 H new ATOM 0 HD22 ASN A 371 -7.450 0.374 -5.997 1.00 0.00 H new ATOM 438 N ARG A 372 -5.598 1.545 -1.022 1.00 0.00 N ATOM 439 CA ARG A 372 -5.829 2.438 0.108 1.00 0.00 C ATOM 440 C ARG A 372 -4.636 2.431 1.060 1.00 0.00 C ATOM 441 O ARG A 372 -4.395 3.403 1.776 1.00 0.00 O ATOM 442 CB ARG A 372 -7.097 2.027 0.858 1.00 0.00 C ATOM 443 CG ARG A 372 -7.653 3.119 1.758 1.00 0.00 C ATOM 444 CD ARG A 372 -8.417 4.164 0.959 1.00 0.00 C ATOM 445 NE ARG A 372 -9.761 3.711 0.611 1.00 0.00 N ATOM 446 CZ ARG A 372 -10.774 3.687 1.471 1.00 0.00 C ATOM 447 NH1 ARG A 372 -10.595 4.087 2.722 1.00 0.00 N ATOM 448 NH2 ARG A 372 -11.968 3.262 1.079 1.00 0.00 N ATOM 0 H ARG A 372 -6.093 0.655 -0.965 1.00 0.00 H new ATOM 0 HA ARG A 372 -5.956 3.449 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -7.860 1.740 0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -6.882 1.145 1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -8.313 2.676 2.504 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -6.836 3.598 2.298 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -8.483 5.086 1.537 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -7.866 4.398 0.048 1.00 0.00 H new ATOM 0 HE ARG A 372 -9.932 3.396 -0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -9.678 4.414 3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -11.374 4.068 3.380 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -12.109 2.953 0.117 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -12.745 3.244 1.740 1.00 0.00 H new ATOM 462 N HIS A 373 -3.894 1.328 1.062 1.00 0.00 N ATOM 463 CA HIS A 373 -2.727 1.194 1.926 1.00 0.00 C ATOM 464 C HIS A 373 -1.660 2.221 1.560 1.00 0.00 C ATOM 465 O HIS A 373 -1.227 3.010 2.401 1.00 0.00 O ATOM 466 CB HIS A 373 -2.149 -0.218 1.822 1.00 0.00 C ATOM 467 CG HIS A 373 -0.931 -0.430 2.668 1.00 0.00 C ATOM 468 ND1 HIS A 373 -0.984 -0.594 4.036 1.00 0.00 N ATOM 469 CD2 HIS A 373 0.378 -0.505 2.332 1.00 0.00 C ATOM 470 CE1 HIS A 373 0.240 -0.760 4.505 1.00 0.00 C ATOM 471 NE2 HIS A 373 1.085 -0.711 3.491 1.00 0.00 N ATOM 0 H HIS A 373 -4.080 0.515 0.475 1.00 0.00 H new ATOM 0 HA HIS A 373 -3.043 1.375 2.953 1.00 0.00 H new ATOM 0 HB2 HIS A 373 -2.914 -0.937 2.114 1.00 0.00 H new ATOM 0 HB3 HIS A 373 -1.899 -0.424 0.781 1.00 0.00 H new ATOM 0 HD2 HIS A 373 0.790 -0.419 1.337 1.00 0.00 H new ATOM 0 HE1 HIS A 373 0.505 -0.910 5.541 1.00 0.00 H new ATOM 0 HE2 HIS A 373 2.098 -0.810 3.558 1.00 0.00 H new ATOM 479 N LYS A 374 -1.238 2.206 0.300 1.00 0.00 N ATOM 480 CA LYS A 374 -0.222 3.136 -0.179 1.00 0.00 C ATOM 481 C LYS A 374 -0.629 4.579 0.103 1.00 0.00 C ATOM 482 O LYS A 374 0.219 5.439 0.342 1.00 0.00 O ATOM 483 CB LYS A 374 0.009 2.944 -1.679 1.00 0.00 C ATOM 484 CG LYS A 374 1.093 1.931 -2.002 1.00 0.00 C ATOM 485 CD LYS A 374 0.524 0.529 -2.142 1.00 0.00 C ATOM 486 CE LYS A 374 0.110 0.235 -3.576 1.00 0.00 C ATOM 487 NZ LYS A 374 -1.242 0.779 -3.885 1.00 0.00 N ATOM 0 H LYS A 374 -1.584 1.559 -0.409 1.00 0.00 H new ATOM 0 HA LYS A 374 0.705 2.928 0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 374 -0.924 2.626 -2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 374 0.276 3.903 -2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 374 1.593 2.215 -2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 374 1.848 1.941 -1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 374 1.268 -0.200 -1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 374 -0.337 0.418 -1.484 1.00 0.00 H new ATOM 0 HE2 LYS A 374 0.840 0.666 -4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 374 0.115 -0.842 -3.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 374 -1.645 0.267 -4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 374 -1.861 0.660 -3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 374 -1.165 1.790 -4.117 1.00 0.00 H new ATOM 501 N LEU A 375 -1.932 4.838 0.074 1.00 0.00 N ATOM 502 CA LEU A 375 -2.452 6.177 0.327 1.00 0.00 C ATOM 503 C LEU A 375 -2.147 6.618 1.755 1.00 0.00 C ATOM 504 O LEU A 375 -2.053 7.812 2.039 1.00 0.00 O ATOM 505 CB LEU A 375 -3.962 6.214 0.082 1.00 0.00 C ATOM 506 CG LEU A 375 -4.407 6.108 -1.377 1.00 0.00 C ATOM 507 CD1 LEU A 375 -5.891 5.787 -1.460 1.00 0.00 C ATOM 508 CD2 LEU A 375 -4.095 7.396 -2.125 1.00 0.00 C ATOM 0 H LEU A 375 -2.648 4.138 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 375 -1.961 6.866 -0.360 1.00 0.00 H new ATOM 0 HB2 LEU A 375 -4.421 5.399 0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 375 -4.354 7.144 0.494 1.00 0.00 H new ATOM 0 HG LEU A 375 -3.854 5.295 -1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 375 -6.190 5.715 -2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 375 -6.086 4.838 -0.961 1.00 0.00 H new ATOM 0 HD13 LEU A 375 -6.462 6.577 -0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 375 -4.419 7.302 -3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 375 -4.621 8.227 -1.654 1.00 0.00 H new ATOM 0 HD23 LEU A 375 -3.022 7.583 -2.095 1.00 0.00 H new ATOM 520 N SER A 376 -1.991 5.647 2.649 1.00 0.00 N ATOM 521 CA SER A 376 -1.697 5.935 4.048 1.00 0.00 C ATOM 522 C SER A 376 -0.202 6.154 4.255 1.00 0.00 C ATOM 523 O SER A 376 0.211 6.923 5.124 1.00 0.00 O ATOM 524 CB SER A 376 -2.185 4.792 4.939 1.00 0.00 C ATOM 525 OG SER A 376 -1.630 4.887 6.240 1.00 0.00 O ATOM 0 H SER A 376 -2.063 4.654 2.429 1.00 0.00 H new ATOM 0 HA SER A 376 -2.222 6.850 4.323 1.00 0.00 H new ATOM 0 HB2 SER A 376 -3.273 4.815 5.002 1.00 0.00 H new ATOM 0 HB3 SER A 376 -1.911 3.836 4.492 1.00 0.00 H new ATOM 0 HG SER A 376 -1.959 4.146 6.791 1.00 0.00 H new ATOM 531 N HIS A 377 0.607 5.472 3.449 1.00 0.00 N ATOM 532 CA HIS A 377 2.058 5.591 3.543 1.00 0.00 C ATOM 533 C HIS A 377 2.487 7.055 3.498 1.00 0.00 C ATOM 534 O HIS A 377 1.709 7.928 3.113 1.00 0.00 O ATOM 535 CB HIS A 377 2.729 4.816 2.409 1.00 0.00 C ATOM 536 CG HIS A 377 3.017 3.386 2.749 1.00 0.00 C ATOM 537 ND1 HIS A 377 3.500 2.988 3.977 1.00 0.00 N ATOM 538 CD2 HIS A 377 2.885 2.257 2.014 1.00 0.00 C ATOM 539 CE1 HIS A 377 3.655 1.676 3.982 1.00 0.00 C ATOM 540 NE2 HIS A 377 3.288 1.208 2.803 1.00 0.00 N ATOM 0 H HIS A 377 0.282 4.832 2.724 1.00 0.00 H new ATOM 0 HA HIS A 377 2.371 5.168 4.497 1.00 0.00 H new ATOM 0 HB2 HIS A 377 2.088 4.849 1.528 1.00 0.00 H new ATOM 0 HB3 HIS A 377 3.662 5.313 2.143 1.00 0.00 H new ATOM 0 HD1 HIS A 377 3.706 3.609 4.759 1.00 0.00 H new ATOM 0 HD2 HIS A 377 2.529 2.193 0.996 1.00 0.00 H new ATOM 0 HE1 HIS A 377 4.020 1.086 4.810 1.00 0.00 H new