USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 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 -174:sc= -2.03 USER MOD Set 1.2: A 427 CYS SG : rot -139:sc= -0.87 USER MOD Set 1.3: A 434 HIS : no HD1:sc= -0.772 K(o=-4.8,f=-8.4) USER MOD Set 1.4: A 440 HIS : no HE2:sc= -1.17 K(o=-4.8,f=-12) USER MOD Single : A 423 TYR OH : rot 180:sc= 0 USER MOD Single : A 426 SER OG : rot -53:sc= 1.21 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) USER MOD Single : A 433 GLN : amide:sc= -4.76! C(o=-4.8!,f=-4.5!) USER MOD Single : A 435 LYS NZ :NH3+ -149:sc= -0.12 (180deg=-1.01) USER MOD Single : A 438 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 196 N PRO A 419 1.798 -7.520 4.561 1.00 0.00 N ATOM 197 CA PRO A 419 2.595 -8.229 3.525 1.00 0.00 C ATOM 198 C PRO A 419 3.450 -7.217 2.720 1.00 0.00 C ATOM 199 O PRO A 419 4.510 -6.841 3.183 1.00 0.00 O ATOM 200 CB PRO A 419 1.530 -8.972 2.704 1.00 0.00 C ATOM 201 CG PRO A 419 0.275 -8.193 2.928 1.00 0.00 C ATOM 202 CD PRO A 419 0.355 -7.684 4.339 1.00 0.00 C ATOM 0 HA PRO A 419 3.332 -8.932 3.913 1.00 0.00 H new ATOM 0 HB2 PRO A 419 1.794 -9.004 1.647 1.00 0.00 H new ATOM 0 HB3 PRO A 419 1.421 -10.004 3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 419 0.195 -7.369 2.219 1.00 0.00 H new ATOM 0 HG3 PRO A 419 -0.605 -8.821 2.788 1.00 0.00 H new ATOM 0 HD2 PRO A 419 -0.179 -6.741 4.457 1.00 0.00 H new ATOM 0 HD3 PRO A 419 -0.083 -8.389 5.046 1.00 0.00 H new ATOM 210 N GLU A 420 3.044 -6.762 1.540 1.00 0.00 N ATOM 211 CA GLU A 420 3.903 -5.780 0.784 1.00 0.00 C ATOM 212 C GLU A 420 3.174 -5.254 -0.478 1.00 0.00 C ATOM 213 O GLU A 420 2.956 -5.984 -1.424 1.00 0.00 O ATOM 214 CB GLU A 420 5.169 -6.558 0.388 1.00 0.00 C ATOM 215 CG GLU A 420 4.795 -7.771 -0.469 1.00 0.00 C ATOM 216 CD GLU A 420 5.926 -8.803 -0.419 1.00 0.00 C ATOM 217 OE1 GLU A 420 6.922 -8.597 -1.092 1.00 0.00 O ATOM 218 OE2 GLU A 420 5.774 -9.784 0.291 1.00 0.00 O ATOM 0 H GLU A 420 2.172 -7.025 1.080 1.00 0.00 H new ATOM 0 HA GLU A 420 4.135 -4.907 1.394 1.00 0.00 H new ATOM 0 HB2 GLU A 420 5.847 -5.908 -0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 420 5.699 -6.885 1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 420 3.868 -8.214 -0.105 1.00 0.00 H new ATOM 0 HG3 GLU A 420 4.617 -7.461 -1.499 1.00 0.00 H new ATOM 225 N CYS A 421 2.787 -3.993 -0.482 1.00 0.00 N ATOM 226 CA CYS A 421 2.060 -3.408 -1.679 1.00 0.00 C ATOM 227 C CYS A 421 2.737 -3.790 -3.019 1.00 0.00 C ATOM 228 O CYS A 421 3.946 -3.728 -3.128 1.00 0.00 O ATOM 229 CB CYS A 421 2.121 -1.883 -1.486 1.00 0.00 C ATOM 230 SG CYS A 421 0.987 -1.073 -2.635 1.00 0.00 S ATOM 0 H CYS A 421 2.940 -3.341 0.287 1.00 0.00 H new ATOM 0 HA CYS A 421 1.041 -3.791 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 421 1.858 -1.627 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 421 3.138 -1.527 -1.653 1.00 0.00 H new ATOM 0 HG CYS A 421 1.136 0.216 -2.556 1.00 0.00 H new ATOM 235 N PRO A 422 1.932 -4.148 -4.015 1.00 0.00 N ATOM 236 CA PRO A 422 2.488 -4.503 -5.357 1.00 0.00 C ATOM 237 C PRO A 422 2.980 -3.246 -6.124 1.00 0.00 C ATOM 238 O PRO A 422 3.675 -3.365 -7.117 1.00 0.00 O ATOM 239 CB PRO A 422 1.304 -5.136 -6.083 1.00 0.00 C ATOM 240 CG PRO A 422 0.093 -4.559 -5.424 1.00 0.00 C ATOM 241 CD PRO A 422 0.462 -4.260 -3.994 1.00 0.00 C ATOM 0 HA PRO A 422 3.353 -5.162 -5.282 1.00 0.00 H new ATOM 0 HB2 PRO A 422 1.323 -4.902 -7.148 1.00 0.00 H new ATOM 0 HB3 PRO A 422 1.322 -6.222 -5.995 1.00 0.00 H new ATOM 0 HG2 PRO A 422 -0.228 -3.652 -5.936 1.00 0.00 H new ATOM 0 HG3 PRO A 422 -0.740 -5.261 -5.467 1.00 0.00 H new ATOM 0 HD2 PRO A 422 -0.003 -3.337 -3.648 1.00 0.00 H new ATOM 0 HD3 PRO A 422 0.133 -5.054 -3.324 1.00 0.00 H new ATOM 249 N TYR A 423 2.662 -2.049 -5.659 1.00 0.00 N ATOM 250 CA TYR A 423 3.158 -0.812 -6.348 1.00 0.00 C ATOM 251 C TYR A 423 4.584 -0.524 -5.861 1.00 0.00 C ATOM 252 O TYR A 423 5.487 -0.326 -6.653 1.00 0.00 O ATOM 253 CB TYR A 423 2.211 0.333 -5.933 1.00 0.00 C ATOM 254 CG TYR A 423 0.811 0.054 -6.432 1.00 0.00 C ATOM 255 CD1 TYR A 423 0.603 -0.316 -7.790 1.00 0.00 C ATOM 256 CD2 TYR A 423 -0.302 0.169 -5.549 1.00 0.00 C ATOM 257 CE1 TYR A 423 -0.710 -0.572 -8.266 1.00 0.00 C ATOM 258 CE2 TYR A 423 -1.615 -0.091 -6.028 1.00 0.00 C ATOM 259 CZ TYR A 423 -1.818 -0.461 -7.385 1.00 0.00 C ATOM 260 OH TYR A 423 -3.093 -0.711 -7.849 1.00 0.00 O ATOM 0 H TYR A 423 2.083 -1.882 -4.836 1.00 0.00 H new ATOM 0 HA TYR A 423 3.173 -0.921 -7.432 1.00 0.00 H new ATOM 0 HB2 TYR A 423 2.205 0.436 -4.848 1.00 0.00 H new ATOM 0 HB3 TYR A 423 2.570 1.278 -6.341 1.00 0.00 H new ATOM 0 HD1 TYR A 423 1.446 -0.402 -8.460 1.00 0.00 H new ATOM 0 HD2 TYR A 423 -0.148 0.453 -4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 423 -0.866 -0.851 -9.298 1.00 0.00 H new ATOM 0 HE2 TYR A 423 -2.459 -0.007 -5.360 1.00 0.00 H new ATOM 0 HH TYR A 423 -3.736 -0.592 -7.119 1.00 0.00 H new ATOM 270 N GLY A 424 4.799 -0.517 -4.558 1.00 0.00 N ATOM 271 CA GLY A 424 6.168 -0.262 -4.022 1.00 0.00 C ATOM 272 C GLY A 424 6.483 1.244 -4.082 1.00 0.00 C ATOM 273 O GLY A 424 5.740 2.041 -3.544 1.00 0.00 O ATOM 0 H GLY A 424 4.081 -0.677 -3.851 1.00 0.00 H new ATOM 0 HA2 GLY A 424 6.237 -0.616 -2.993 1.00 0.00 H new ATOM 0 HA3 GLY A 424 6.904 -0.820 -4.601 1.00 0.00 H new ATOM 277 N PRO A 425 7.573 1.601 -4.736 1.00 0.00 N ATOM 278 CA PRO A 425 7.953 3.037 -4.847 1.00 0.00 C ATOM 279 C PRO A 425 6.997 3.825 -5.771 1.00 0.00 C ATOM 280 O PRO A 425 7.035 5.043 -5.788 1.00 0.00 O ATOM 281 CB PRO A 425 9.352 2.992 -5.456 1.00 0.00 C ATOM 282 CG PRO A 425 9.402 1.695 -6.193 1.00 0.00 C ATOM 283 CD PRO A 425 8.546 0.732 -5.421 1.00 0.00 C ATOM 0 HA PRO A 425 7.908 3.543 -3.882 1.00 0.00 H new ATOM 0 HB2 PRO A 425 9.520 3.835 -6.126 1.00 0.00 H new ATOM 0 HB3 PRO A 425 10.121 3.040 -4.685 1.00 0.00 H new ATOM 0 HG2 PRO A 425 9.031 1.813 -7.211 1.00 0.00 H new ATOM 0 HG3 PRO A 425 10.426 1.330 -6.267 1.00 0.00 H new ATOM 0 HD2 PRO A 425 8.051 0.019 -6.080 1.00 0.00 H new ATOM 0 HD3 PRO A 425 9.136 0.153 -4.710 1.00 0.00 H new ATOM 291 N SER A 426 6.140 3.167 -6.537 1.00 0.00 N ATOM 292 CA SER A 426 5.214 3.928 -7.430 1.00 0.00 C ATOM 293 C SER A 426 3.770 3.833 -6.914 1.00 0.00 C ATOM 294 O SER A 426 2.839 3.779 -7.695 1.00 0.00 O ATOM 295 CB SER A 426 5.335 3.269 -8.804 1.00 0.00 C ATOM 296 OG SER A 426 4.294 3.747 -9.645 1.00 0.00 O ATOM 0 H SER A 426 6.050 2.152 -6.576 1.00 0.00 H new ATOM 0 HA SER A 426 5.469 4.987 -7.466 1.00 0.00 H new ATOM 0 HB2 SER A 426 6.306 3.494 -9.244 1.00 0.00 H new ATOM 0 HB3 SER A 426 5.272 2.185 -8.708 1.00 0.00 H new ATOM 0 HG SER A 426 3.430 3.623 -9.199 1.00 0.00 H new ATOM 302 N CYS A 427 3.566 3.835 -5.609 1.00 0.00 N ATOM 303 CA CYS A 427 2.170 3.767 -5.080 1.00 0.00 C ATOM 304 C CYS A 427 1.638 5.186 -4.860 1.00 0.00 C ATOM 305 O CYS A 427 2.029 5.864 -3.929 1.00 0.00 O ATOM 306 CB CYS A 427 2.217 3.011 -3.752 1.00 0.00 C ATOM 307 SG CYS A 427 0.512 2.704 -3.226 1.00 0.00 S ATOM 0 H CYS A 427 4.300 3.880 -4.902 1.00 0.00 H new ATOM 0 HA CYS A 427 1.511 3.257 -5.783 1.00 0.00 H new ATOM 0 HB2 CYS A 427 2.756 2.071 -3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 427 2.749 3.593 -3.000 1.00 0.00 H new ATOM 0 HG CYS A 427 0.412 2.897 -1.944 1.00 0.00 H new ATOM 312 N TYR A 428 0.743 5.641 -5.707 1.00 0.00 N ATOM 313 CA TYR A 428 0.182 7.020 -5.538 1.00 0.00 C ATOM 314 C TYR A 428 -1.324 6.967 -5.210 1.00 0.00 C ATOM 315 O TYR A 428 -2.074 7.840 -5.597 1.00 0.00 O ATOM 316 CB TYR A 428 0.441 7.762 -6.865 1.00 0.00 C ATOM 317 CG TYR A 428 -0.213 7.053 -8.036 1.00 0.00 C ATOM 318 CD1 TYR A 428 -1.578 7.297 -8.355 1.00 0.00 C ATOM 319 CD2 TYR A 428 0.546 6.149 -8.831 1.00 0.00 C ATOM 320 CE1 TYR A 428 -2.181 6.636 -9.458 1.00 0.00 C ATOM 321 CE2 TYR A 428 -0.058 5.489 -9.935 1.00 0.00 C ATOM 322 CZ TYR A 428 -1.422 5.732 -10.247 1.00 0.00 C ATOM 323 OH TYR A 428 -2.009 5.091 -11.319 1.00 0.00 O ATOM 0 H TYR A 428 0.379 5.119 -6.504 1.00 0.00 H new ATOM 0 HA TYR A 428 0.657 7.539 -4.705 1.00 0.00 H new ATOM 0 HB2 TYR A 428 0.058 8.780 -6.795 1.00 0.00 H new ATOM 0 HB3 TYR A 428 1.515 7.837 -7.037 1.00 0.00 H new ATOM 0 HD1 TYR A 428 -2.156 7.986 -7.757 1.00 0.00 H new ATOM 0 HD2 TYR A 428 1.583 5.964 -8.595 1.00 0.00 H new ATOM 0 HE1 TYR A 428 -3.218 6.821 -9.697 1.00 0.00 H new ATOM 0 HE2 TYR A 428 0.520 4.803 -10.536 1.00 0.00 H new ATOM 0 HH TYR A 428 -1.351 4.509 -11.752 1.00 0.00 H new ATOM 333 N ARG A 429 -1.772 5.963 -4.477 1.00 0.00 N ATOM 334 CA ARG A 429 -3.226 5.889 -4.122 1.00 0.00 C ATOM 335 C ARG A 429 -3.432 6.227 -2.633 1.00 0.00 C ATOM 336 O ARG A 429 -2.515 6.117 -1.841 1.00 0.00 O ATOM 337 CB ARG A 429 -3.666 4.444 -4.439 1.00 0.00 C ATOM 338 CG ARG A 429 -3.085 3.444 -3.428 1.00 0.00 C ATOM 339 CD ARG A 429 -2.803 2.113 -4.127 1.00 0.00 C ATOM 340 NE ARG A 429 -3.976 1.245 -3.794 1.00 0.00 N ATOM 341 CZ ARG A 429 -5.079 1.248 -4.531 1.00 0.00 C ATOM 342 NH1 ARG A 429 -5.197 2.000 -5.601 1.00 0.00 N ATOM 343 NH2 ARG A 429 -6.082 0.481 -4.189 1.00 0.00 N ATOM 0 H ARG A 429 -1.196 5.202 -4.116 1.00 0.00 H new ATOM 0 HA ARG A 429 -3.820 6.608 -4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 429 -4.754 4.383 -4.428 1.00 0.00 H new ATOM 0 HB3 ARG A 429 -3.342 4.176 -5.445 1.00 0.00 H new ATOM 0 HG2 ARG A 429 -2.167 3.841 -2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 429 -3.785 3.294 -2.606 1.00 0.00 H new ATOM 0 HD2 ARG A 429 -2.704 2.246 -5.204 1.00 0.00 H new ATOM 0 HD3 ARG A 429 -1.872 1.671 -3.773 1.00 0.00 H new ATOM 0 HE ARG A 429 -3.926 0.635 -2.978 1.00 0.00 H new ATOM 0 HH11 ARG A 429 -4.427 2.605 -5.887 1.00 0.00 H new ATOM 0 HH12 ARG A 429 -6.059 1.979 -6.146 1.00 0.00 H new ATOM 0 HH21 ARG A 429 -6.012 -0.112 -3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 429 -6.934 0.476 -4.749 1.00 0.00 H new ATOM 357 N LYS A 430 -4.625 6.629 -2.245 1.00 0.00 N ATOM 358 CA LYS A 430 -4.870 6.960 -0.809 1.00 0.00 C ATOM 359 C LYS A 430 -6.158 6.282 -0.316 1.00 0.00 C ATOM 360 O LYS A 430 -7.202 6.903 -0.254 1.00 0.00 O ATOM 361 CB LYS A 430 -5.011 8.482 -0.765 1.00 0.00 C ATOM 362 CG LYS A 430 -4.439 9.002 0.555 1.00 0.00 C ATOM 363 CD LYS A 430 -4.521 10.530 0.585 1.00 0.00 C ATOM 364 CE LYS A 430 -3.316 11.092 1.343 1.00 0.00 C ATOM 365 NZ LYS A 430 -2.265 11.279 0.306 1.00 0.00 N ATOM 0 H LYS A 430 -5.431 6.740 -2.860 1.00 0.00 H new ATOM 0 HA LYS A 430 -4.063 6.610 -0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 430 -4.484 8.932 -1.606 1.00 0.00 H new ATOM 0 HB3 LYS A 430 -6.060 8.765 -0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 430 -4.994 8.582 1.394 1.00 0.00 H new ATOM 0 HG3 LYS A 430 -3.403 8.681 0.665 1.00 0.00 H new ATOM 0 HD2 LYS A 430 -4.540 10.924 -0.431 1.00 0.00 H new ATOM 0 HD3 LYS A 430 -5.446 10.846 1.067 1.00 0.00 H new ATOM 0 HE2 LYS A 430 -3.561 12.035 1.832 1.00 0.00 H new ATOM 0 HE3 LYS A 430 -2.984 10.406 2.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 430 -1.405 11.662 0.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 430 -2.048 10.364 -0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 430 -2.607 11.942 -0.419 1.00 0.00 H new ATOM 379 N ASN A 431 -6.094 5.014 0.042 1.00 0.00 N ATOM 380 CA ASN A 431 -7.318 4.311 0.537 1.00 0.00 C ATOM 381 C ASN A 431 -7.162 3.992 2.030 1.00 0.00 C ATOM 382 O ASN A 431 -6.053 3.902 2.518 1.00 0.00 O ATOM 383 CB ASN A 431 -7.402 3.018 -0.280 1.00 0.00 C ATOM 384 CG ASN A 431 -8.401 3.199 -1.429 1.00 0.00 C ATOM 385 OD1 ASN A 431 -8.084 3.817 -2.426 1.00 0.00 O ATOM 386 ND2 ASN A 431 -9.603 2.683 -1.337 1.00 0.00 N ATOM 0 H ASN A 431 -5.249 4.443 0.011 1.00 0.00 H new ATOM 0 HA ASN A 431 -8.218 4.916 0.424 1.00 0.00 H new ATOM 0 HB2 ASN A 431 -6.419 2.762 -0.676 1.00 0.00 H new ATOM 0 HB3 ASN A 431 -7.713 2.192 0.359 1.00 0.00 H new ATOM 0 HD21 ASN A 431 -10.268 2.801 -2.101 1.00 0.00 H new ATOM 0 HD22 ASN A 431 -9.872 2.164 -0.502 1.00 0.00 H new ATOM 393 N PRO A 432 -8.270 3.825 2.719 1.00 0.00 N ATOM 394 CA PRO A 432 -8.205 3.514 4.166 1.00 0.00 C ATOM 395 C PRO A 432 -7.726 2.068 4.378 1.00 0.00 C ATOM 396 O PRO A 432 -6.814 1.828 5.145 1.00 0.00 O ATOM 397 CB PRO A 432 -9.641 3.713 4.649 1.00 0.00 C ATOM 398 CG PRO A 432 -10.497 3.530 3.436 1.00 0.00 C ATOM 399 CD PRO A 432 -9.660 3.903 2.236 1.00 0.00 C ATOM 0 HA PRO A 432 -7.502 4.142 4.713 1.00 0.00 H new ATOM 0 HB2 PRO A 432 -9.898 2.991 5.424 1.00 0.00 H new ATOM 0 HB3 PRO A 432 -9.777 4.705 5.080 1.00 0.00 H new ATOM 0 HG2 PRO A 432 -10.840 2.498 3.360 1.00 0.00 H new ATOM 0 HG3 PRO A 432 -11.386 4.158 3.495 1.00 0.00 H new ATOM 0 HD2 PRO A 432 -9.831 3.219 1.405 1.00 0.00 H new ATOM 0 HD3 PRO A 432 -9.901 4.904 1.879 1.00 0.00 H new ATOM 407 N GLN A 433 -8.330 1.102 3.713 1.00 0.00 N ATOM 408 CA GLN A 433 -7.895 -0.318 3.899 1.00 0.00 C ATOM 409 C GLN A 433 -6.505 -0.566 3.268 1.00 0.00 C ATOM 410 O GLN A 433 -5.829 -1.509 3.632 1.00 0.00 O ATOM 411 CB GLN A 433 -8.989 -1.213 3.264 1.00 0.00 C ATOM 412 CG GLN A 433 -9.040 -1.050 1.733 1.00 0.00 C ATOM 413 CD GLN A 433 -7.885 -1.814 1.088 1.00 0.00 C ATOM 414 OE1 GLN A 433 -7.139 -1.256 0.309 1.00 0.00 O ATOM 415 NE2 GLN A 433 -7.695 -3.072 1.372 1.00 0.00 N ATOM 0 H GLN A 433 -9.098 1.239 3.056 1.00 0.00 H new ATOM 0 HA GLN A 433 -7.785 -0.555 4.957 1.00 0.00 H new ATOM 0 HB2 GLN A 433 -8.795 -2.256 3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 433 -9.960 -0.959 3.690 1.00 0.00 H new ATOM 0 HG2 GLN A 433 -9.991 -1.421 1.351 1.00 0.00 H new ATOM 0 HG3 GLN A 433 -8.981 0.006 1.469 1.00 0.00 H new ATOM 0 HE21 GLN A 433 -8.318 -3.547 2.025 1.00 0.00 H new ATOM 0 HE22 GLN A 433 -6.924 -3.581 0.941 1.00 0.00 H new ATOM 424 N HIS A 434 -6.065 0.257 2.328 1.00 0.00 N ATOM 425 CA HIS A 434 -4.708 0.014 1.723 1.00 0.00 C ATOM 426 C HIS A 434 -3.644 0.240 2.814 1.00 0.00 C ATOM 427 O HIS A 434 -2.838 -0.624 3.094 1.00 0.00 O ATOM 428 CB HIS A 434 -4.562 1.029 0.578 1.00 0.00 C ATOM 429 CG HIS A 434 -3.360 0.680 -0.242 1.00 0.00 C ATOM 430 ND1 HIS A 434 -3.146 -0.600 -0.737 1.00 0.00 N ATOM 431 CD2 HIS A 434 -2.271 1.416 -0.621 1.00 0.00 C ATOM 432 CE1 HIS A 434 -1.958 -0.590 -1.367 1.00 0.00 C ATOM 433 NE2 HIS A 434 -1.394 0.614 -1.318 1.00 0.00 N ATOM 0 H HIS A 434 -6.573 1.063 1.965 1.00 0.00 H new ATOM 0 HA HIS A 434 -4.587 -1.000 1.341 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -5.456 1.022 -0.045 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -4.462 2.037 0.981 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -2.122 2.464 -0.407 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -1.518 -1.449 -1.851 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -0.495 0.888 -1.715 1.00 0.00 H new ATOM 441 N LYS A 435 -3.646 1.407 3.439 1.00 0.00 N ATOM 442 CA LYS A 435 -2.626 1.689 4.532 1.00 0.00 C ATOM 443 C LYS A 435 -2.605 0.552 5.595 1.00 0.00 C ATOM 444 O LYS A 435 -1.592 0.320 6.228 1.00 0.00 O ATOM 445 CB LYS A 435 -3.028 3.025 5.179 1.00 0.00 C ATOM 446 CG LYS A 435 -2.419 4.180 4.377 1.00 0.00 C ATOM 447 CD LYS A 435 -3.408 4.619 3.294 1.00 0.00 C ATOM 448 CE LYS A 435 -2.967 5.946 2.678 1.00 0.00 C ATOM 449 NZ LYS A 435 -3.141 6.963 3.755 1.00 0.00 N ATOM 0 H LYS A 435 -4.297 2.168 3.247 1.00 0.00 H new ATOM 0 HA LYS A 435 -1.622 1.740 4.111 1.00 0.00 H new ATOM 0 HB2 LYS A 435 -4.114 3.118 5.205 1.00 0.00 H new ATOM 0 HB3 LYS A 435 -2.681 3.061 6.212 1.00 0.00 H new ATOM 0 HG2 LYS A 435 -2.190 5.016 5.038 1.00 0.00 H new ATOM 0 HG3 LYS A 435 -1.479 3.867 3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 435 -3.472 3.855 2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 435 -4.405 4.723 3.723 1.00 0.00 H new ATOM 0 HE2 LYS A 435 -1.930 5.899 2.346 1.00 0.00 H new ATOM 0 HE3 LYS A 435 -3.570 6.193 1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 435 -3.375 7.883 3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 435 -3.911 6.669 4.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 435 -2.258 7.048 4.298 1.00 0.00 H new ATOM 463 N ILE A 436 -3.687 -0.195 5.750 1.00 0.00 N ATOM 464 CA ILE A 436 -3.673 -1.348 6.718 1.00 0.00 C ATOM 465 C ILE A 436 -3.396 -2.679 5.955 1.00 0.00 C ATOM 466 O ILE A 436 -2.800 -3.585 6.502 1.00 0.00 O ATOM 467 CB ILE A 436 -5.029 -1.344 7.520 1.00 0.00 C ATOM 468 CG1 ILE A 436 -5.357 -2.755 8.083 1.00 0.00 C ATOM 469 CG2 ILE A 436 -6.219 -0.831 6.697 1.00 0.00 C ATOM 470 CD1 ILE A 436 -6.006 -3.650 7.007 1.00 0.00 C ATOM 0 H ILE A 436 -4.567 -0.056 5.253 1.00 0.00 H new ATOM 0 HA ILE A 436 -2.866 -1.249 7.444 1.00 0.00 H new ATOM 0 HB ILE A 436 -4.877 -0.648 8.345 1.00 0.00 H new ATOM 0 HG12 ILE A 436 -4.444 -3.225 8.448 1.00 0.00 H new ATOM 0 HG13 ILE A 436 -6.030 -2.662 8.936 1.00 0.00 H new ATOM 0 HG21 ILE A 436 -7.121 -0.854 7.308 1.00 0.00 H new ATOM 0 HG22 ILE A 436 -6.025 0.192 6.375 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -6.357 -1.466 5.822 1.00 0.00 H new ATOM 0 HD11 ILE A 436 -6.223 -4.630 7.432 1.00 0.00 H new ATOM 0 HD12 ILE A 436 -6.932 -3.191 6.662 1.00 0.00 H new ATOM 0 HD13 ILE A 436 -5.322 -3.763 6.166 1.00 0.00 H new ATOM 482 N GLU A 437 -3.847 -2.817 4.718 1.00 0.00 N ATOM 483 CA GLU A 437 -3.619 -4.113 3.972 1.00 0.00 C ATOM 484 C GLU A 437 -2.178 -4.271 3.454 1.00 0.00 C ATOM 485 O GLU A 437 -1.584 -5.313 3.646 1.00 0.00 O ATOM 486 CB GLU A 437 -4.601 -4.121 2.791 1.00 0.00 C ATOM 487 CG GLU A 437 -5.920 -4.773 3.231 1.00 0.00 C ATOM 488 CD GLU A 437 -6.348 -5.832 2.212 1.00 0.00 C ATOM 489 OE1 GLU A 437 -5.503 -6.615 1.810 1.00 0.00 O ATOM 490 OE2 GLU A 437 -7.515 -5.844 1.854 1.00 0.00 O ATOM 0 H GLU A 437 -4.355 -2.100 4.200 1.00 0.00 H new ATOM 0 HA GLU A 437 -3.782 -4.947 4.654 1.00 0.00 H new ATOM 0 HB2 GLU A 437 -4.782 -3.103 2.447 1.00 0.00 H new ATOM 0 HB3 GLU A 437 -4.173 -4.669 1.952 1.00 0.00 H new ATOM 0 HG2 GLU A 437 -5.799 -5.230 4.213 1.00 0.00 H new ATOM 0 HG3 GLU A 437 -6.696 -4.014 3.326 1.00 0.00 H new ATOM 497 N TYR A 438 -1.615 -3.299 2.761 1.00 0.00 N ATOM 498 CA TYR A 438 -0.235 -3.496 2.213 1.00 0.00 C ATOM 499 C TYR A 438 0.764 -2.416 2.679 1.00 0.00 C ATOM 500 O TYR A 438 0.500 -1.233 2.588 1.00 0.00 O ATOM 501 CB TYR A 438 -0.423 -3.418 0.704 1.00 0.00 C ATOM 502 CG TYR A 438 -1.262 -4.584 0.239 1.00 0.00 C ATOM 503 CD1 TYR A 438 -0.746 -5.903 0.320 1.00 0.00 C ATOM 504 CD2 TYR A 438 -2.566 -4.362 -0.279 1.00 0.00 C ATOM 505 CE1 TYR A 438 -1.533 -7.002 -0.117 1.00 0.00 C ATOM 506 CE2 TYR A 438 -3.353 -5.460 -0.717 1.00 0.00 C ATOM 507 CZ TYR A 438 -2.837 -6.780 -0.636 1.00 0.00 C ATOM 508 OH TYR A 438 -3.600 -7.848 -1.061 1.00 0.00 O ATOM 0 H TYR A 438 -2.045 -2.397 2.557 1.00 0.00 H new ATOM 0 HA TYR A 438 0.190 -4.439 2.558 1.00 0.00 H new ATOM 0 HB2 TYR A 438 -0.906 -2.479 0.435 1.00 0.00 H new ATOM 0 HB3 TYR A 438 0.546 -3.432 0.205 1.00 0.00 H new ATOM 0 HD1 TYR A 438 0.245 -6.072 0.714 1.00 0.00 H new ATOM 0 HD2 TYR A 438 -2.959 -3.358 -0.340 1.00 0.00 H new ATOM 0 HE1 TYR A 438 -1.140 -8.006 -0.055 1.00 0.00 H new ATOM 0 HE2 TYR A 438 -4.344 -5.291 -1.112 1.00 0.00 H new ATOM 0 HH TYR A 438 -4.465 -7.523 -1.386 1.00 0.00 H new ATOM 518 N ARG A 439 1.919 -2.827 3.171 1.00 0.00 N ATOM 519 CA ARG A 439 2.950 -1.824 3.634 1.00 0.00 C ATOM 520 C ARG A 439 3.768 -1.288 2.442 1.00 0.00 C ATOM 521 O ARG A 439 3.711 -1.829 1.354 1.00 0.00 O ATOM 522 CB ARG A 439 3.889 -2.564 4.621 1.00 0.00 C ATOM 523 CG ARG A 439 4.663 -3.686 3.906 1.00 0.00 C ATOM 524 CD ARG A 439 5.737 -4.241 4.848 1.00 0.00 C ATOM 525 NE ARG A 439 6.561 -5.209 4.035 1.00 0.00 N ATOM 526 CZ ARG A 439 7.270 -6.162 4.623 1.00 0.00 C ATOM 527 NH1 ARG A 439 7.309 -6.282 5.931 1.00 0.00 N ATOM 528 NH2 ARG A 439 7.962 -6.997 3.890 1.00 0.00 N ATOM 0 H ARG A 439 2.192 -3.805 3.272 1.00 0.00 H new ATOM 0 HA ARG A 439 2.463 -0.973 4.109 1.00 0.00 H new ATOM 0 HB2 ARG A 439 4.591 -1.856 5.061 1.00 0.00 H new ATOM 0 HB3 ARG A 439 3.305 -2.984 5.439 1.00 0.00 H new ATOM 0 HG2 ARG A 439 3.980 -4.481 3.606 1.00 0.00 H new ATOM 0 HG3 ARG A 439 5.124 -3.302 2.996 1.00 0.00 H new ATOM 0 HD2 ARG A 439 6.359 -3.438 5.243 1.00 0.00 H new ATOM 0 HD3 ARG A 439 5.282 -4.741 5.703 1.00 0.00 H new ATOM 0 HE ARG A 439 6.573 -5.129 3.018 1.00 0.00 H new ATOM 0 HH11 ARG A 439 6.786 -5.633 6.519 1.00 0.00 H new ATOM 0 HH12 ARG A 439 7.862 -7.024 6.359 1.00 0.00 H new ATOM 0 HH21 ARG A 439 7.953 -6.912 2.874 1.00 0.00 H new ATOM 0 HH22 ARG A 439 8.510 -7.733 4.335 1.00 0.00 H new ATOM 542 N HIS A 440 4.540 -0.237 2.645 1.00 0.00 N ATOM 543 CA HIS A 440 5.372 0.318 1.528 1.00 0.00 C ATOM 544 C HIS A 440 6.838 0.475 1.967 1.00 0.00 C ATOM 545 O HIS A 440 7.536 1.344 1.476 1.00 0.00 O ATOM 546 CB HIS A 440 4.775 1.690 1.217 1.00 0.00 C ATOM 547 CG HIS A 440 3.356 1.517 0.767 1.00 0.00 C ATOM 548 ND1 HIS A 440 2.327 1.270 1.664 1.00 0.00 N ATOM 549 CD2 HIS A 440 2.782 1.499 -0.478 1.00 0.00 C ATOM 550 CE1 HIS A 440 1.201 1.106 0.950 1.00 0.00 C ATOM 551 NE2 HIS A 440 1.430 1.235 -0.357 1.00 0.00 N ATOM 0 H HIS A 440 4.627 0.256 3.534 1.00 0.00 H new ATOM 0 HA HIS A 440 5.364 -0.342 0.661 1.00 0.00 H new ATOM 0 HB2 HIS A 440 4.814 2.326 2.101 1.00 0.00 H new ATOM 0 HB3 HIS A 440 5.358 2.186 0.441 1.00 0.00 H new ATOM 0 HD1 HIS A 440 2.410 1.222 2.679 1.00 0.00 H new ATOM 0 HD2 HIS A 440 3.305 1.665 -1.408 1.00 0.00 H new ATOM 0 HE1 HIS A 440 0.233 0.896 1.380 1.00 0.00 H new