USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 174 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 421 CYS SG : rot -170:sc= -1.84 USER MOD Set 1.2: A 427 CYS SG : rot -139:sc= -0.0765 USER MOD Set 1.3: A 434 HIS : no HD1:sc= -2.56 K(o=-4.8,f=-7.2!) USER MOD Set 1.4: A 440 HIS : no HE2:sc= -0.346 K(o=-4.8,f=-8.6) USER MOD Single : A 423 TYR OH : rot 180:sc= 0 USER MOD Single : A 426 SER OG : rot 180:sc= 0 USER MOD Single : A 428 TYR OH : rot 180:sc= 0 USER MOD Single : A 430 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 431 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 433 GLN : amide:sc= -3.15! C(o=-3.1!,f=-2.8!) USER MOD Single : A 435 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 196 N PRO A 419 1.967 -7.490 4.762 1.00 0.00 N ATOM 197 CA PRO A 419 2.685 -8.210 3.682 1.00 0.00 C ATOM 198 C PRO A 419 3.444 -7.220 2.758 1.00 0.00 C ATOM 199 O PRO A 419 4.580 -6.900 3.039 1.00 0.00 O ATOM 200 CB PRO A 419 1.576 -8.992 2.969 1.00 0.00 C ATOM 201 CG PRO A 419 0.318 -8.232 3.251 1.00 0.00 C ATOM 202 CD PRO A 419 0.506 -7.532 4.575 1.00 0.00 C ATOM 0 HA PRO A 419 3.467 -8.877 4.044 1.00 0.00 H new ATOM 0 HB2 PRO A 419 1.766 -9.056 1.898 1.00 0.00 H new ATOM 0 HB3 PRO A 419 1.511 -10.014 3.343 1.00 0.00 H new ATOM 0 HG2 PRO A 419 0.119 -7.510 2.459 1.00 0.00 H new ATOM 0 HG3 PRO A 419 -0.538 -8.906 3.290 1.00 0.00 H new ATOM 0 HD2 PRO A 419 0.078 -6.530 4.559 1.00 0.00 H new ATOM 0 HD3 PRO A 419 0.017 -8.074 5.384 1.00 0.00 H new ATOM 210 N GLU A 420 2.857 -6.727 1.671 1.00 0.00 N ATOM 211 CA GLU A 420 3.607 -5.768 0.779 1.00 0.00 C ATOM 212 C GLU A 420 2.741 -5.284 -0.400 1.00 0.00 C ATOM 213 O GLU A 420 2.265 -6.080 -1.186 1.00 0.00 O ATOM 214 CB GLU A 420 4.808 -6.556 0.225 1.00 0.00 C ATOM 215 CG GLU A 420 4.319 -7.822 -0.498 1.00 0.00 C ATOM 216 CD GLU A 420 5.184 -9.018 -0.093 1.00 0.00 C ATOM 217 OE1 GLU A 420 4.839 -9.672 0.877 1.00 0.00 O ATOM 218 OE2 GLU A 420 6.176 -9.259 -0.761 1.00 0.00 O ATOM 0 H GLU A 420 1.907 -6.946 1.372 1.00 0.00 H new ATOM 0 HA GLU A 420 3.903 -4.885 1.345 1.00 0.00 H new ATOM 0 HB2 GLU A 420 5.377 -5.931 -0.463 1.00 0.00 H new ATOM 0 HB3 GLU A 420 5.481 -6.829 1.038 1.00 0.00 H new ATOM 0 HG2 GLU A 420 3.276 -8.015 -0.248 1.00 0.00 H new ATOM 0 HG3 GLU A 420 4.366 -7.677 -1.577 1.00 0.00 H new ATOM 225 N CYS A 421 2.565 -3.987 -0.553 1.00 0.00 N ATOM 226 CA CYS A 421 1.759 -3.466 -1.723 1.00 0.00 C ATOM 227 C CYS A 421 2.517 -3.754 -3.037 1.00 0.00 C ATOM 228 O CYS A 421 3.729 -3.667 -3.072 1.00 0.00 O ATOM 229 CB CYS A 421 1.628 -1.942 -1.472 1.00 0.00 C ATOM 230 SG CYS A 421 0.922 -1.080 -2.901 1.00 0.00 S ATOM 0 H CYS A 421 2.938 -3.271 0.071 1.00 0.00 H new ATOM 0 HA CYS A 421 0.780 -3.938 -1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 421 1.000 -1.771 -0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 421 2.610 -1.526 -1.245 1.00 0.00 H new ATOM 0 HG CYS A 421 1.028 0.204 -2.729 1.00 0.00 H new ATOM 235 N PRO A 422 1.785 -4.081 -4.086 1.00 0.00 N ATOM 236 CA PRO A 422 2.433 -4.367 -5.396 1.00 0.00 C ATOM 237 C PRO A 422 3.070 -3.089 -5.969 1.00 0.00 C ATOM 238 O PRO A 422 4.176 -3.122 -6.476 1.00 0.00 O ATOM 239 CB PRO A 422 1.278 -4.853 -6.272 1.00 0.00 C ATOM 240 CG PRO A 422 0.053 -4.269 -5.648 1.00 0.00 C ATOM 241 CD PRO A 422 0.319 -4.214 -4.167 1.00 0.00 C ATOM 0 HA PRO A 422 3.239 -5.098 -5.328 1.00 0.00 H new ATOM 0 HB2 PRO A 422 1.395 -4.518 -7.303 1.00 0.00 H new ATOM 0 HB3 PRO A 422 1.230 -5.942 -6.295 1.00 0.00 H new ATOM 0 HG2 PRO A 422 -0.149 -3.274 -6.044 1.00 0.00 H new ATOM 0 HG3 PRO A 422 -0.823 -4.881 -5.863 1.00 0.00 H new ATOM 0 HD2 PRO A 422 -0.187 -3.370 -3.699 1.00 0.00 H new ATOM 0 HD3 PRO A 422 -0.031 -5.115 -3.663 1.00 0.00 H new ATOM 249 N TYR A 423 2.390 -1.959 -5.888 1.00 0.00 N ATOM 250 CA TYR A 423 2.984 -0.674 -6.430 1.00 0.00 C ATOM 251 C TYR A 423 4.407 -0.468 -5.866 1.00 0.00 C ATOM 252 O TYR A 423 5.336 -0.199 -6.606 1.00 0.00 O ATOM 253 CB TYR A 423 2.066 0.477 -5.970 1.00 0.00 C ATOM 254 CG TYR A 423 0.673 0.287 -6.531 1.00 0.00 C ATOM 255 CD1 TYR A 423 0.489 0.034 -7.918 1.00 0.00 C ATOM 256 CD2 TYR A 423 -0.453 0.357 -5.665 1.00 0.00 C ATOM 257 CE1 TYR A 423 -0.821 -0.149 -8.438 1.00 0.00 C ATOM 258 CE2 TYR A 423 -1.762 0.172 -6.187 1.00 0.00 C ATOM 259 CZ TYR A 423 -1.946 -0.080 -7.573 1.00 0.00 C ATOM 260 OH TYR A 423 -3.217 -0.258 -8.079 1.00 0.00 O ATOM 0 H TYR A 423 1.461 -1.867 -5.476 1.00 0.00 H new ATOM 0 HA TYR A 423 3.054 -0.708 -7.517 1.00 0.00 H new ATOM 0 HB2 TYR A 423 2.027 0.508 -4.881 1.00 0.00 H new ATOM 0 HB3 TYR A 423 2.473 1.432 -6.302 1.00 0.00 H new ATOM 0 HD1 TYR A 423 1.344 -0.019 -8.576 1.00 0.00 H new ATOM 0 HD2 TYR A 423 -0.314 0.551 -4.612 1.00 0.00 H new ATOM 0 HE1 TYR A 423 -0.961 -0.341 -9.492 1.00 0.00 H new ATOM 0 HE2 TYR A 423 -2.617 0.223 -5.530 1.00 0.00 H new ATOM 0 HH TYR A 423 -3.872 -0.181 -7.354 1.00 0.00 H new ATOM 270 N GLY A 424 4.587 -0.604 -4.565 1.00 0.00 N ATOM 271 CA GLY A 424 5.948 -0.430 -3.971 1.00 0.00 C ATOM 272 C GLY A 424 6.289 1.068 -3.872 1.00 0.00 C ATOM 273 O GLY A 424 5.511 1.832 -3.335 1.00 0.00 O ATOM 0 H GLY A 424 3.849 -0.827 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 424 5.984 -0.886 -2.982 1.00 0.00 H new ATOM 0 HA3 GLY A 424 6.690 -0.941 -4.584 1.00 0.00 H new ATOM 277 N PRO A 425 7.439 1.457 -4.391 1.00 0.00 N ATOM 278 CA PRO A 425 7.840 2.889 -4.336 1.00 0.00 C ATOM 279 C PRO A 425 6.921 3.746 -5.225 1.00 0.00 C ATOM 280 O PRO A 425 6.674 4.899 -4.925 1.00 0.00 O ATOM 281 CB PRO A 425 9.273 2.887 -4.865 1.00 0.00 C ATOM 282 CG PRO A 425 9.366 1.657 -5.706 1.00 0.00 C ATOM 283 CD PRO A 425 8.460 0.638 -5.070 1.00 0.00 C ATOM 0 HA PRO A 425 7.765 3.313 -3.335 1.00 0.00 H new ATOM 0 HB2 PRO A 425 9.480 3.783 -5.450 1.00 0.00 H new ATOM 0 HB3 PRO A 425 9.996 2.865 -4.050 1.00 0.00 H new ATOM 0 HG2 PRO A 425 9.059 1.863 -6.731 1.00 0.00 H new ATOM 0 HG3 PRO A 425 10.392 1.292 -5.748 1.00 0.00 H new ATOM 0 HD2 PRO A 425 8.014 -0.022 -5.814 1.00 0.00 H new ATOM 0 HD3 PRO A 425 9.000 0.006 -4.365 1.00 0.00 H new ATOM 291 N SER A 426 6.410 3.205 -6.317 1.00 0.00 N ATOM 292 CA SER A 426 5.511 4.015 -7.209 1.00 0.00 C ATOM 293 C SER A 426 4.039 3.845 -6.804 1.00 0.00 C ATOM 294 O SER A 426 3.185 3.637 -7.646 1.00 0.00 O ATOM 295 CB SER A 426 5.740 3.498 -8.635 1.00 0.00 C ATOM 296 OG SER A 426 6.912 4.096 -9.170 1.00 0.00 O ATOM 0 H SER A 426 6.576 2.247 -6.624 1.00 0.00 H new ATOM 0 HA SER A 426 5.738 5.078 -7.131 1.00 0.00 H new ATOM 0 HB2 SER A 426 5.842 2.413 -8.628 1.00 0.00 H new ATOM 0 HB3 SER A 426 4.880 3.733 -9.262 1.00 0.00 H new ATOM 0 HG SER A 426 7.061 3.766 -10.081 1.00 0.00 H new ATOM 302 N CYS A 427 3.726 3.970 -5.530 1.00 0.00 N ATOM 303 CA CYS A 427 2.315 3.862 -5.095 1.00 0.00 C ATOM 304 C CYS A 427 1.794 5.277 -4.823 1.00 0.00 C ATOM 305 O CYS A 427 2.358 6.007 -4.029 1.00 0.00 O ATOM 306 CB CYS A 427 2.292 3.036 -3.812 1.00 0.00 C ATOM 307 SG CYS A 427 0.562 2.728 -3.381 1.00 0.00 S ATOM 0 H CYS A 427 4.397 4.142 -4.782 1.00 0.00 H new ATOM 0 HA CYS A 427 1.691 3.387 -5.851 1.00 0.00 H new ATOM 0 HB2 CYS A 427 2.823 2.095 -3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 427 2.797 3.568 -3.006 1.00 0.00 H new ATOM 0 HG CYS A 427 0.406 2.853 -2.096 1.00 0.00 H new ATOM 312 N TYR A 428 0.733 5.668 -5.473 1.00 0.00 N ATOM 313 CA TYR A 428 0.183 7.045 -5.251 1.00 0.00 C ATOM 314 C TYR A 428 -1.339 7.027 -5.015 1.00 0.00 C ATOM 315 O TYR A 428 -2.013 7.999 -5.305 1.00 0.00 O ATOM 316 CB TYR A 428 0.523 7.839 -6.522 1.00 0.00 C ATOM 317 CG TYR A 428 0.010 7.116 -7.747 1.00 0.00 C ATOM 318 CD1 TYR A 428 -1.330 7.304 -8.178 1.00 0.00 C ATOM 319 CD2 TYR A 428 0.873 6.246 -8.466 1.00 0.00 C ATOM 320 CE1 TYR A 428 -1.807 6.620 -9.330 1.00 0.00 C ATOM 321 CE2 TYR A 428 0.398 5.564 -9.616 1.00 0.00 C ATOM 322 CZ TYR A 428 -0.943 5.751 -10.049 1.00 0.00 C ATOM 323 OH TYR A 428 -1.406 5.086 -11.167 1.00 0.00 O ATOM 0 H TYR A 428 0.221 5.099 -6.147 1.00 0.00 H new ATOM 0 HA TYR A 428 0.618 7.494 -4.358 1.00 0.00 H new ATOM 0 HB2 TYR A 428 0.080 8.834 -6.467 1.00 0.00 H new ATOM 0 HB3 TYR A 428 1.602 7.974 -6.597 1.00 0.00 H new ATOM 0 HD1 TYR A 428 -1.986 7.966 -7.632 1.00 0.00 H new ATOM 0 HD2 TYR A 428 1.892 6.104 -8.137 1.00 0.00 H new ATOM 0 HE1 TYR A 428 -2.826 6.761 -9.658 1.00 0.00 H new ATOM 0 HE2 TYR A 428 1.055 4.903 -10.162 1.00 0.00 H new ATOM 0 HH TYR A 428 -0.687 4.534 -11.540 1.00 0.00 H new ATOM 333 N ARG A 429 -1.896 5.950 -4.488 1.00 0.00 N ATOM 334 CA ARG A 429 -3.380 5.929 -4.242 1.00 0.00 C ATOM 335 C ARG A 429 -3.686 6.353 -2.792 1.00 0.00 C ATOM 336 O ARG A 429 -2.805 6.367 -1.952 1.00 0.00 O ATOM 337 CB ARG A 429 -3.849 4.481 -4.525 1.00 0.00 C ATOM 338 CG ARG A 429 -3.424 3.517 -3.405 1.00 0.00 C ATOM 339 CD ARG A 429 -3.599 2.071 -3.881 1.00 0.00 C ATOM 340 NE ARG A 429 -5.040 1.750 -3.628 1.00 0.00 N ATOM 341 CZ ARG A 429 -5.974 1.942 -4.550 1.00 0.00 C ATOM 342 NH1 ARG A 429 -5.690 2.437 -5.733 1.00 0.00 N ATOM 343 NH2 ARG A 429 -7.217 1.637 -4.279 1.00 0.00 N ATOM 0 H ARG A 429 -1.396 5.101 -4.223 1.00 0.00 H new ATOM 0 HA ARG A 429 -3.907 6.631 -4.888 1.00 0.00 H new ATOM 0 HB2 ARG A 429 -4.934 4.463 -4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 429 -3.433 4.143 -5.474 1.00 0.00 H new ATOM 0 HG2 ARG A 429 -2.385 3.697 -3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 429 -4.025 3.692 -2.512 1.00 0.00 H new ATOM 0 HD2 ARG A 429 -3.352 1.971 -4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 429 -2.942 1.394 -3.335 1.00 0.00 H new ATOM 0 HE ARG A 429 -5.311 1.373 -2.720 1.00 0.00 H new ATOM 0 HH11 ARG A 429 -4.728 2.686 -5.964 1.00 0.00 H new ATOM 0 HH12 ARG A 429 -6.431 2.573 -6.420 1.00 0.00 H new ATOM 0 HH21 ARG A 429 -7.461 1.255 -3.365 1.00 0.00 H new ATOM 0 HH22 ARG A 429 -7.942 1.781 -4.982 1.00 0.00 H new ATOM 357 N LYS A 430 -4.922 6.700 -2.491 1.00 0.00 N ATOM 358 CA LYS A 430 -5.260 7.120 -1.098 1.00 0.00 C ATOM 359 C LYS A 430 -6.482 6.341 -0.581 1.00 0.00 C ATOM 360 O LYS A 430 -7.605 6.791 -0.709 1.00 0.00 O ATOM 361 CB LYS A 430 -5.583 8.612 -1.199 1.00 0.00 C ATOM 362 CG LYS A 430 -5.348 9.276 0.160 1.00 0.00 C ATOM 363 CD LYS A 430 -5.135 10.779 -0.034 1.00 0.00 C ATOM 364 CE LYS A 430 -5.509 11.518 1.253 1.00 0.00 C ATOM 365 NZ LYS A 430 -5.400 12.964 0.913 1.00 0.00 N ATOM 0 H LYS A 430 -5.701 6.709 -3.149 1.00 0.00 H new ATOM 0 HA LYS A 430 -4.443 6.923 -0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 430 -4.957 9.080 -1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 430 -6.618 8.751 -1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 430 -6.202 9.101 0.814 1.00 0.00 H new ATOM 0 HG3 LYS A 430 -4.478 8.835 0.646 1.00 0.00 H new ATOM 0 HD2 LYS A 430 -4.095 10.979 -0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 430 -5.744 11.139 -0.863 1.00 0.00 H new ATOM 0 HE2 LYS A 430 -6.519 11.263 1.575 1.00 0.00 H new ATOM 0 HE3 LYS A 430 -4.838 11.253 2.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 430 -5.642 13.536 1.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 430 -4.426 13.178 0.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 430 -6.055 13.189 0.137 1.00 0.00 H new ATOM 379 N ASN A 431 -6.273 5.181 0.008 1.00 0.00 N ATOM 380 CA ASN A 431 -7.425 4.388 0.533 1.00 0.00 C ATOM 381 C ASN A 431 -7.219 4.099 2.030 1.00 0.00 C ATOM 382 O ASN A 431 -6.097 4.072 2.496 1.00 0.00 O ATOM 383 CB ASN A 431 -7.414 3.086 -0.270 1.00 0.00 C ATOM 384 CG ASN A 431 -8.326 3.232 -1.496 1.00 0.00 C ATOM 385 OD1 ASN A 431 -8.061 4.036 -2.367 1.00 0.00 O ATOM 386 ND2 ASN A 431 -9.398 2.483 -1.607 1.00 0.00 N ATOM 0 H ASN A 431 -5.356 4.756 0.145 1.00 0.00 H new ATOM 0 HA ASN A 431 -8.373 4.916 0.433 1.00 0.00 H new ATOM 0 HB2 ASN A 431 -6.398 2.850 -0.586 1.00 0.00 H new ATOM 0 HB3 ASN A 431 -7.755 2.259 0.353 1.00 0.00 H new ATOM 0 HD21 ASN A 431 -10.004 2.578 -2.422 1.00 0.00 H new ATOM 0 HD22 ASN A 431 -9.625 1.806 -0.878 1.00 0.00 H new ATOM 393 N PRO A 432 -8.305 3.891 2.745 1.00 0.00 N ATOM 394 CA PRO A 432 -8.197 3.605 4.197 1.00 0.00 C ATOM 395 C PRO A 432 -7.687 2.173 4.422 1.00 0.00 C ATOM 396 O PRO A 432 -6.791 1.951 5.215 1.00 0.00 O ATOM 397 CB PRO A 432 -9.628 3.766 4.705 1.00 0.00 C ATOM 398 CG PRO A 432 -10.502 3.525 3.514 1.00 0.00 C ATOM 399 CD PRO A 432 -9.706 3.899 2.289 1.00 0.00 C ATOM 0 HA PRO A 432 -7.496 4.260 4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 432 -9.845 3.054 5.502 1.00 0.00 H new ATOM 0 HB3 PRO A 432 -9.789 4.763 5.116 1.00 0.00 H new ATOM 0 HG2 PRO A 432 -10.809 2.480 3.468 1.00 0.00 H new ATOM 0 HG3 PRO A 432 -11.412 4.122 3.578 1.00 0.00 H new ATOM 0 HD2 PRO A 432 -9.864 3.186 1.480 1.00 0.00 H new ATOM 0 HD3 PRO A 432 -9.995 4.880 1.911 1.00 0.00 H new ATOM 407 N GLN A 433 -8.240 1.200 3.727 1.00 0.00 N ATOM 408 CA GLN A 433 -7.770 -0.204 3.904 1.00 0.00 C ATOM 409 C GLN A 433 -6.458 -0.462 3.122 1.00 0.00 C ATOM 410 O GLN A 433 -5.787 -1.448 3.367 1.00 0.00 O ATOM 411 CB GLN A 433 -8.929 -1.114 3.427 1.00 0.00 C ATOM 412 CG GLN A 433 -9.093 -1.069 1.894 1.00 0.00 C ATOM 413 CD GLN A 433 -8.039 -1.956 1.227 1.00 0.00 C ATOM 414 OE1 GLN A 433 -7.364 -1.522 0.315 1.00 0.00 O ATOM 415 NE2 GLN A 433 -7.861 -3.185 1.631 1.00 0.00 N ATOM 0 H GLN A 433 -8.993 1.324 3.050 1.00 0.00 H new ATOM 0 HA GLN A 433 -7.528 -0.414 4.946 1.00 0.00 H new ATOM 0 HB2 GLN A 433 -8.740 -2.140 3.743 1.00 0.00 H new ATOM 0 HB3 GLN A 433 -9.858 -0.800 3.902 1.00 0.00 H new ATOM 0 HG2 GLN A 433 -10.092 -1.406 1.617 1.00 0.00 H new ATOM 0 HG3 GLN A 433 -8.993 -0.043 1.540 1.00 0.00 H new ATOM 0 HE21 GLN A 433 -8.424 -3.557 2.396 1.00 0.00 H new ATOM 0 HE22 GLN A 433 -7.159 -3.773 1.181 1.00 0.00 H new ATOM 424 N HIS A 434 -6.077 0.401 2.185 1.00 0.00 N ATOM 425 CA HIS A 434 -4.802 0.151 1.420 1.00 0.00 C ATOM 426 C HIS A 434 -3.560 0.444 2.287 1.00 0.00 C ATOM 427 O HIS A 434 -2.518 -0.151 2.079 1.00 0.00 O ATOM 428 CB HIS A 434 -4.814 1.070 0.184 1.00 0.00 C ATOM 429 CG HIS A 434 -3.594 0.763 -0.640 1.00 0.00 C ATOM 430 ND1 HIS A 434 -3.422 -0.464 -1.260 1.00 0.00 N ATOM 431 CD2 HIS A 434 -2.437 1.466 -0.868 1.00 0.00 C ATOM 432 CE1 HIS A 434 -2.195 -0.470 -1.809 1.00 0.00 C ATOM 433 NE2 HIS A 434 -1.556 0.681 -1.596 1.00 0.00 N ATOM 0 H HIS A 434 -6.585 1.247 1.926 1.00 0.00 H new ATOM 0 HA HIS A 434 -4.749 -0.897 1.126 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -5.719 0.908 -0.402 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -4.814 2.117 0.488 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -2.243 2.474 -0.532 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -1.778 -1.304 -2.355 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -0.616 0.931 -1.904 1.00 0.00 H new ATOM 441 N LYS A 435 -3.652 1.316 3.274 1.00 0.00 N ATOM 442 CA LYS A 435 -2.451 1.570 4.148 1.00 0.00 C ATOM 443 C LYS A 435 -2.355 0.478 5.237 1.00 0.00 C ATOM 444 O LYS A 435 -1.312 0.293 5.836 1.00 0.00 O ATOM 445 CB LYS A 435 -2.659 2.949 4.799 1.00 0.00 C ATOM 446 CG LYS A 435 -2.024 4.036 3.925 1.00 0.00 C ATOM 447 CD LYS A 435 -3.104 4.718 3.084 1.00 0.00 C ATOM 448 CE LYS A 435 -3.741 5.850 3.893 1.00 0.00 C ATOM 449 NZ LYS A 435 -2.947 7.063 3.550 1.00 0.00 N ATOM 0 H LYS A 435 -4.488 1.852 3.508 1.00 0.00 H new ATOM 0 HA LYS A 435 -1.529 1.548 3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 435 -3.724 3.146 4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 435 -2.214 2.963 5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 435 -1.519 4.771 4.552 1.00 0.00 H new ATOM 0 HG3 LYS A 435 -1.267 3.597 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 435 -2.670 5.113 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 435 -3.864 3.993 2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 435 -4.791 5.979 3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 435 -3.701 5.642 4.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 435 -3.324 7.883 4.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 435 -1.953 6.914 3.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 435 -3.009 7.241 2.527 1.00 0.00 H new ATOM 463 N ILE A 436 -3.427 -0.259 5.491 1.00 0.00 N ATOM 464 CA ILE A 436 -3.368 -1.343 6.533 1.00 0.00 C ATOM 465 C ILE A 436 -3.130 -2.719 5.870 1.00 0.00 C ATOM 466 O ILE A 436 -2.405 -3.538 6.404 1.00 0.00 O ATOM 467 CB ILE A 436 -4.697 -1.283 7.389 1.00 0.00 C ATOM 468 CG1 ILE A 436 -5.044 -2.672 7.999 1.00 0.00 C ATOM 469 CG2 ILE A 436 -5.914 -0.753 6.607 1.00 0.00 C ATOM 470 CD1 ILE A 436 -5.758 -3.583 6.974 1.00 0.00 C ATOM 0 H ILE A 436 -4.328 -0.155 5.025 1.00 0.00 H new ATOM 0 HA ILE A 436 -2.525 -1.190 7.207 1.00 0.00 H new ATOM 0 HB ILE A 436 -4.487 -0.571 8.187 1.00 0.00 H new ATOM 0 HG12 ILE A 436 -4.131 -3.157 8.343 1.00 0.00 H new ATOM 0 HG13 ILE A 436 -5.682 -2.537 8.873 1.00 0.00 H new ATOM 0 HG21 ILE A 436 -6.788 -0.740 7.259 1.00 0.00 H new ATOM 0 HG22 ILE A 436 -5.709 0.258 6.256 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -6.108 -1.401 5.752 1.00 0.00 H new ATOM 0 HD11 ILE A 436 -5.984 -4.544 7.437 1.00 0.00 H new ATOM 0 HD12 ILE A 436 -6.685 -3.109 6.650 1.00 0.00 H new ATOM 0 HD13 ILE A 436 -5.109 -3.739 6.112 1.00 0.00 H new ATOM 482 N GLU A 437 -3.751 -3.001 4.743 1.00 0.00 N ATOM 483 CA GLU A 437 -3.556 -4.361 4.106 1.00 0.00 C ATOM 484 C GLU A 437 -2.153 -4.529 3.491 1.00 0.00 C ATOM 485 O GLU A 437 -1.642 -5.633 3.447 1.00 0.00 O ATOM 486 CB GLU A 437 -4.621 -4.498 3.000 1.00 0.00 C ATOM 487 CG GLU A 437 -5.858 -5.206 3.557 1.00 0.00 C ATOM 488 CD GLU A 437 -5.574 -6.703 3.698 1.00 0.00 C ATOM 489 OE1 GLU A 437 -5.179 -7.307 2.714 1.00 0.00 O ATOM 490 OE2 GLU A 437 -5.756 -7.221 4.788 1.00 0.00 O ATOM 0 H GLU A 437 -4.373 -2.367 4.241 1.00 0.00 H new ATOM 0 HA GLU A 437 -3.656 -5.131 4.871 1.00 0.00 H new ATOM 0 HB2 GLU A 437 -4.894 -3.513 2.621 1.00 0.00 H new ATOM 0 HB3 GLU A 437 -4.216 -5.062 2.160 1.00 0.00 H new ATOM 0 HG2 GLU A 437 -6.126 -4.784 4.526 1.00 0.00 H new ATOM 0 HG3 GLU A 437 -6.709 -5.048 2.894 1.00 0.00 H new ATOM 497 N TYR A 438 -1.532 -3.480 2.985 1.00 0.00 N ATOM 498 CA TYR A 438 -0.192 -3.656 2.355 1.00 0.00 C ATOM 499 C TYR A 438 0.816 -2.604 2.854 1.00 0.00 C ATOM 500 O TYR A 438 0.444 -1.508 3.230 1.00 0.00 O ATOM 501 CB TYR A 438 -0.461 -3.488 0.865 1.00 0.00 C ATOM 502 CG TYR A 438 -1.369 -4.600 0.395 1.00 0.00 C ATOM 503 CD1 TYR A 438 -0.950 -5.953 0.505 1.00 0.00 C ATOM 504 CD2 TYR A 438 -2.646 -4.294 -0.150 1.00 0.00 C ATOM 505 CE1 TYR A 438 -1.805 -7.001 0.070 1.00 0.00 C ATOM 506 CE2 TYR A 438 -3.502 -5.342 -0.586 1.00 0.00 C ATOM 507 CZ TYR A 438 -3.082 -6.694 -0.476 1.00 0.00 C ATOM 508 OH TYR A 438 -3.914 -7.711 -0.898 1.00 0.00 O ATOM 0 H TYR A 438 -1.895 -2.527 2.984 1.00 0.00 H new ATOM 0 HA TYR A 438 0.253 -4.620 2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 438 -0.923 -2.520 0.674 1.00 0.00 H new ATOM 0 HB3 TYR A 438 0.477 -3.509 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 438 0.020 -6.185 0.920 1.00 0.00 H new ATOM 0 HD2 TYR A 438 -2.966 -3.266 -0.233 1.00 0.00 H new ATOM 0 HE1 TYR A 438 -1.486 -8.029 0.154 1.00 0.00 H new ATOM 0 HE2 TYR A 438 -4.472 -5.110 -1.001 1.00 0.00 H new ATOM 0 HH TYR A 438 -4.748 -7.329 -1.243 1.00 0.00 H new ATOM 518 N ARG A 439 2.092 -2.945 2.874 1.00 0.00 N ATOM 519 CA ARG A 439 3.122 -1.977 3.368 1.00 0.00 C ATOM 520 C ARG A 439 4.050 -1.499 2.243 1.00 0.00 C ATOM 521 O ARG A 439 4.293 -2.199 1.279 1.00 0.00 O ATOM 522 CB ARG A 439 3.907 -2.727 4.455 1.00 0.00 C ATOM 523 CG ARG A 439 4.685 -3.909 3.861 1.00 0.00 C ATOM 524 CD ARG A 439 5.726 -4.400 4.882 1.00 0.00 C ATOM 525 NE ARG A 439 6.423 -5.576 4.246 1.00 0.00 N ATOM 526 CZ ARG A 439 6.955 -6.543 4.983 1.00 0.00 C ATOM 527 NH1 ARG A 439 6.947 -6.494 6.297 1.00 0.00 N ATOM 528 NH2 ARG A 439 7.522 -7.563 4.394 1.00 0.00 N ATOM 0 H ARG A 439 2.457 -3.848 2.570 1.00 0.00 H new ATOM 0 HA ARG A 439 2.653 -1.074 3.758 1.00 0.00 H new ATOM 0 HB2 ARG A 439 4.599 -2.042 4.946 1.00 0.00 H new ATOM 0 HB3 ARG A 439 3.220 -3.088 5.220 1.00 0.00 H new ATOM 0 HG2 ARG A 439 4.000 -4.718 3.606 1.00 0.00 H new ATOM 0 HG3 ARG A 439 5.179 -3.606 2.938 1.00 0.00 H new ATOM 0 HD2 ARG A 439 6.438 -3.610 5.122 1.00 0.00 H new ATOM 0 HD3 ARG A 439 5.246 -4.691 5.816 1.00 0.00 H new ATOM 0 HE ARG A 439 6.487 -5.629 3.229 1.00 0.00 H new ATOM 0 HH11 ARG A 439 6.524 -5.698 6.775 1.00 0.00 H new ATOM 0 HH12 ARG A 439 7.363 -7.252 6.838 1.00 0.00 H new ATOM 0 HH21 ARG A 439 7.553 -7.611 3.376 1.00 0.00 H new ATOM 0 HH22 ARG A 439 7.933 -8.311 4.953 1.00 0.00 H new ATOM 542 N HIS A 440 4.589 -0.307 2.386 1.00 0.00 N ATOM 543 CA HIS A 440 5.525 0.233 1.362 1.00 0.00 C ATOM 544 C HIS A 440 6.897 0.367 2.037 1.00 0.00 C ATOM 545 O HIS A 440 7.180 1.373 2.654 1.00 0.00 O ATOM 546 CB HIS A 440 4.959 1.608 0.954 1.00 0.00 C ATOM 547 CG HIS A 440 3.512 1.469 0.530 1.00 0.00 C ATOM 548 ND1 HIS A 440 2.479 1.377 1.455 1.00 0.00 N ATOM 549 CD2 HIS A 440 2.913 1.374 -0.705 1.00 0.00 C ATOM 550 CE1 HIS A 440 1.331 1.223 0.770 1.00 0.00 C ATOM 551 NE2 HIS A 440 1.541 1.215 -0.546 1.00 0.00 N ATOM 0 H HIS A 440 4.415 0.313 3.177 1.00 0.00 H new ATOM 0 HA HIS A 440 5.629 -0.398 0.479 1.00 0.00 H new ATOM 0 HB2 HIS A 440 5.036 2.304 1.789 1.00 0.00 H new ATOM 0 HB3 HIS A 440 5.547 2.024 0.136 1.00 0.00 H new ATOM 0 HD1 HIS A 440 2.574 1.419 2.470 1.00 0.00 H new ATOM 0 HD2 HIS A 440 3.429 1.416 -1.653 1.00 0.00 H new ATOM 0 HE1 HIS A 440 0.359 1.119 1.230 1.00 0.00 H new