USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 246 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 161 CYS SG : rot 144:sc= -0.299! USER MOD Set 1.2: A 164 CYS SG : rot -62:sc= 0.703 USER MOD Set 1.3: A 166 SER OG : rot 86:sc= 1.31 USER MOD Set 1.4: A 169 HIS : no HD1:sc= -2.54 K(o=-2.1,f=-11!) USER MOD Set 1.5: A 174 CYS SG : rot 104:sc= -1.28! USER MOD Set 2.1: A 139 CYS SG : rot 144:sc= 1.18 USER MOD Set 2.2: A 141 ASN : amide:sc= -0.734 K(o=-0.7,f=-0.18) USER MOD Set 2.3: A 142 CYS SG : rot -66:sc= 0.974 USER MOD Set 2.4: A 147 HIS : no HD1:sc= -0.155 K(o=-0.7,f=-7.3!) USER MOD Set 2.5: A 152 CYS SG : rot 119:sc= -1.97! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0725 X(o=-0.072,f=0) USER MOD Single : A 150 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 160 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 162 HIS : no HD1:sc= -0.0293 X(o=-0.029,f=-0.1) USER MOD Single : A 165 GLN : amide:sc= -1.31! C(o=-1.3!,f=-1.3!) USER MOD Single : A 168 SER OG : rot 180:sc= 0 USER MOD Single : A 170 MET CE :methyl 158:sc= -0.45 (180deg=-1.49!) USER MOD Single : A 173 SER OG : rot -51:sc= 0.0277 USER MOD Single : A 177 LYS NZ :NH3+ -120:sc= 0.463 (180deg=-0.0478) USER MOD Single : A 179 GLN : amide:sc= -0.54 K(o=-0.54,f=-3!) USER MOD Single : A 180 GLN : amide:sc= -0.0127 K(o=-0.013,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.185 3.739 -8.051 1.00 0.00 N ATOM 258 CA CYS A 139 -0.232 4.037 -8.151 1.00 0.00 C ATOM 259 C CYS A 139 -0.921 3.781 -6.814 1.00 0.00 C ATOM 260 O CYS A 139 -0.998 2.644 -6.353 1.00 0.00 O ATOM 261 CB CYS A 139 -0.802 3.175 -9.283 1.00 0.00 C ATOM 262 SG CYS A 139 -2.608 3.092 -9.223 1.00 0.00 S ATOM 0 HA CYS A 139 -0.404 5.088 -8.383 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.489 3.584 -10.244 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.390 2.168 -9.216 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.082 3.069 -10.433 1.00 0.00 H new ATOM 267 N TYR A 140 -1.426 4.848 -6.193 1.00 0.00 N ATOM 268 CA TYR A 140 -2.105 4.777 -4.905 1.00 0.00 C ATOM 269 C TYR A 140 -3.444 4.041 -5.002 1.00 0.00 C ATOM 270 O TYR A 140 -4.184 4.000 -4.020 1.00 0.00 O ATOM 271 CB TYR A 140 -2.353 6.186 -4.369 1.00 0.00 C ATOM 272 CG TYR A 140 -1.128 7.039 -4.115 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.161 6.485 -4.010 1.00 0.00 C ATOM 274 CD2 TYR A 140 -1.309 8.422 -3.978 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.261 7.319 -3.734 1.00 0.00 C ATOM 276 CE2 TYR A 140 -0.219 9.259 -3.717 1.00 0.00 C ATOM 277 CZ TYR A 140 1.071 8.706 -3.579 1.00 0.00 C ATOM 278 OH TYR A 140 2.130 9.520 -3.292 1.00 0.00 O ATOM 0 H TYR A 140 -1.373 5.792 -6.576 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.457 4.220 -4.228 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.994 6.712 -5.077 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.910 6.103 -3.436 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.306 5.423 -4.141 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -2.298 8.845 -4.075 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.250 6.896 -3.641 1.00 0.00 H new ATOM 0 HE2 TYR A 140 -0.365 10.325 -3.622 1.00 0.00 H new ATOM 0 HH TYR A 140 1.820 10.447 -3.220 1.00 0.00 H new ATOM 288 N ASN A 141 -3.773 3.466 -6.165 1.00 0.00 N ATOM 289 CA ASN A 141 -5.055 2.816 -6.370 1.00 0.00 C ATOM 290 C ASN A 141 -4.904 1.329 -6.679 1.00 0.00 C ATOM 291 O ASN A 141 -5.798 0.561 -6.342 1.00 0.00 O ATOM 292 CB ASN A 141 -5.788 3.552 -7.494 1.00 0.00 C ATOM 293 CG ASN A 141 -7.187 3.017 -7.746 1.00 0.00 C ATOM 294 OD1 ASN A 141 -8.172 3.647 -7.366 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.302 1.858 -8.386 1.00 0.00 N ATOM 0 H ASN A 141 -3.158 3.443 -6.978 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.637 2.869 -5.450 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.850 4.611 -7.246 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.205 3.473 -8.412 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.226 1.469 -8.574 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.466 1.358 -8.689 1.00 0.00 H new ATOM 302 N CYS A 142 -3.808 0.909 -7.318 1.00 0.00 N ATOM 303 CA CYS A 142 -3.584 -0.500 -7.597 1.00 0.00 C ATOM 304 C CYS A 142 -2.270 -0.988 -7.002 1.00 0.00 C ATOM 305 O CYS A 142 -2.197 -2.089 -6.458 1.00 0.00 O ATOM 306 CB CYS A 142 -3.679 -0.748 -9.097 1.00 0.00 C ATOM 307 SG CYS A 142 -2.180 -0.234 -9.956 1.00 0.00 S ATOM 0 H CYS A 142 -3.068 1.528 -7.648 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.364 -1.086 -7.112 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.858 -1.808 -9.280 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.534 -0.206 -9.502 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.056 1.058 -9.878 1.00 0.00 H new ATOM 312 N GLY A 143 -1.245 -0.148 -7.115 1.00 0.00 N ATOM 313 CA GLY A 143 0.095 -0.470 -6.665 1.00 0.00 C ATOM 314 C GLY A 143 1.046 -0.666 -7.848 1.00 0.00 C ATOM 315 O GLY A 143 2.112 -1.254 -7.683 1.00 0.00 O ATOM 0 H GLY A 143 -1.328 0.782 -7.526 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.468 0.329 -6.024 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.070 -1.377 -6.061 1.00 0.00 H new ATOM 319 N GLY A 144 0.668 -0.183 -9.037 1.00 0.00 N ATOM 320 CA GLY A 144 1.509 -0.242 -10.220 1.00 0.00 C ATOM 321 C GLY A 144 2.535 0.880 -10.211 1.00 0.00 C ATOM 322 O GLY A 144 2.409 1.825 -9.444 1.00 0.00 O ATOM 0 H GLY A 144 -0.236 0.261 -9.198 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.017 -1.205 -10.262 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.891 -0.168 -11.115 1.00 0.00 H new ATOM 326 N LEU A 145 3.560 0.790 -11.058 1.00 0.00 N ATOM 327 CA LEU A 145 4.655 1.754 -11.055 1.00 0.00 C ATOM 328 C LEU A 145 4.706 2.504 -12.377 1.00 0.00 C ATOM 329 O LEU A 145 5.261 3.599 -12.458 1.00 0.00 O ATOM 330 CB LEU A 145 6.000 1.070 -10.807 1.00 0.00 C ATOM 331 CG LEU A 145 5.991 -0.449 -11.027 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.426 -0.934 -11.183 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.390 -1.173 -9.827 1.00 0.00 C ATOM 0 H LEU A 145 3.653 0.054 -11.758 1.00 0.00 H new ATOM 0 HA LEU A 145 4.469 2.458 -10.244 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.747 1.515 -11.465 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.314 1.274 -9.783 1.00 0.00 H new ATOM 0 HG LEU A 145 5.396 -0.660 -11.916 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.430 -2.013 -11.340 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.886 -0.441 -12.040 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.990 -0.696 -10.281 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.396 -2.248 -10.010 1.00 0.00 H new ATOM 0 HD22 LEU A 145 5.979 -0.953 -8.937 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.364 -0.837 -9.675 1.00 0.00 H new ATOM 345 N ASP A 146 4.119 1.908 -13.412 1.00 0.00 N ATOM 346 CA ASP A 146 4.111 2.461 -14.757 1.00 0.00 C ATOM 347 C ASP A 146 3.028 3.529 -14.913 1.00 0.00 C ATOM 348 O ASP A 146 2.903 4.115 -15.985 1.00 0.00 O ATOM 349 CB ASP A 146 3.896 1.300 -15.732 1.00 0.00 C ATOM 350 CG ASP A 146 3.903 1.749 -17.188 1.00 0.00 C ATOM 351 OD1 ASP A 146 5.004 2.091 -17.678 1.00 0.00 O ATOM 352 OD2 ASP A 146 2.816 1.746 -17.806 1.00 0.00 O ATOM 0 H ASP A 146 3.630 1.016 -13.335 1.00 0.00 H new ATOM 0 HA ASP A 146 5.059 2.956 -14.966 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.677 0.555 -15.582 1.00 0.00 H new ATOM 0 HB3 ASP A 146 2.946 0.815 -15.510 1.00 0.00 H new ATOM 357 N HIS A 147 2.245 3.791 -13.861 1.00 0.00 N ATOM 358 CA HIS A 147 1.144 4.745 -13.919 1.00 0.00 C ATOM 359 C HIS A 147 0.801 5.275 -12.521 1.00 0.00 C ATOM 360 O HIS A 147 1.526 5.016 -11.560 1.00 0.00 O ATOM 361 CB HIS A 147 -0.066 4.060 -14.563 1.00 0.00 C ATOM 362 CG HIS A 147 -0.602 2.896 -13.771 1.00 0.00 C ATOM 363 ND1 HIS A 147 -0.152 1.596 -13.816 1.00 0.00 N ATOM 364 CD2 HIS A 147 -1.625 2.940 -12.866 1.00 0.00 C ATOM 365 CE1 HIS A 147 -0.886 0.880 -12.943 1.00 0.00 C ATOM 366 NE2 HIS A 147 -1.812 1.654 -12.343 1.00 0.00 N ATOM 0 H HIS A 147 2.360 3.347 -12.950 1.00 0.00 H new ATOM 0 HA HIS A 147 1.437 5.604 -14.522 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -0.860 4.795 -14.693 1.00 0.00 H new ATOM 0 HB3 HIS A 147 0.213 3.712 -15.558 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.194 3.818 -12.599 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.751 -0.174 -12.749 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.504 1.364 -11.652 1.00 0.00 H new ATOM 374 N HIS A 148 -0.306 6.018 -12.411 1.00 0.00 N ATOM 375 CA HIS A 148 -0.769 6.601 -11.158 1.00 0.00 C ATOM 376 C HIS A 148 -2.239 6.283 -10.924 1.00 0.00 C ATOM 377 O HIS A 148 -2.929 5.797 -11.817 1.00 0.00 O ATOM 378 CB HIS A 148 -0.577 8.121 -11.197 1.00 0.00 C ATOM 379 CG HIS A 148 0.859 8.559 -11.085 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.447 9.573 -11.842 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.778 8.035 -10.227 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.714 9.642 -11.404 1.00 0.00 C ATOM 383 NE2 HIS A 148 2.939 8.734 -10.437 1.00 0.00 N ATOM 0 H HIS A 148 -0.910 6.231 -13.205 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.186 6.174 -10.342 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -0.992 8.506 -12.129 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -1.148 8.570 -10.384 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.623 7.231 -9.523 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.454 10.334 -11.778 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.821 8.590 -9.945 1.00 0.00 H new ATOM 391 N ALA A 149 -2.722 6.563 -9.713 1.00 0.00 N ATOM 392 CA ALA A 149 -4.076 6.240 -9.284 1.00 0.00 C ATOM 393 C ALA A 149 -5.140 6.912 -10.153 1.00 0.00 C ATOM 394 O ALA A 149 -6.264 6.430 -10.231 1.00 0.00 O ATOM 395 CB ALA A 149 -4.229 6.675 -7.828 1.00 0.00 C ATOM 0 H ALA A 149 -2.170 7.029 -8.993 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.228 5.166 -9.387 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -5.237 6.443 -7.483 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.503 6.144 -7.212 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -4.056 7.748 -7.749 1.00 0.00 H new ATOM 401 N LYS A 150 -4.790 8.022 -10.802 1.00 0.00 N ATOM 402 CA LYS A 150 -5.687 8.725 -11.708 1.00 0.00 C ATOM 403 C LYS A 150 -5.665 8.115 -13.103 1.00 0.00 C ATOM 404 O LYS A 150 -6.587 8.319 -13.887 1.00 0.00 O ATOM 405 CB LYS A 150 -5.251 10.187 -11.766 1.00 0.00 C ATOM 406 CG LYS A 150 -3.806 10.324 -12.254 1.00 0.00 C ATOM 407 CD LYS A 150 -3.240 11.706 -11.925 1.00 0.00 C ATOM 408 CE LYS A 150 -3.145 11.877 -10.409 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.636 13.219 -10.066 1.00 0.00 N ATOM 0 H LYS A 150 -3.872 8.458 -10.711 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.709 8.642 -11.338 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.915 10.739 -12.431 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.346 10.635 -10.777 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.188 9.555 -11.790 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.766 10.158 -13.331 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.255 11.823 -12.376 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.878 12.481 -12.349 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -4.127 11.729 -9.959 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.486 11.115 -9.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.579 13.315 -9.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.690 13.347 -10.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.280 13.942 -10.446 1.00 0.00 H new ATOM 423 N GLU A 151 -4.606 7.363 -13.404 1.00 0.00 N ATOM 424 CA GLU A 151 -4.461 6.664 -14.674 1.00 0.00 C ATOM 425 C GLU A 151 -4.879 5.201 -14.549 1.00 0.00 C ATOM 426 O GLU A 151 -4.959 4.489 -15.546 1.00 0.00 O ATOM 427 CB GLU A 151 -2.996 6.705 -15.112 1.00 0.00 C ATOM 428 CG GLU A 151 -2.411 8.112 -15.034 1.00 0.00 C ATOM 429 CD GLU A 151 -1.012 8.177 -15.646 1.00 0.00 C ATOM 430 OE1 GLU A 151 -0.772 7.478 -16.659 1.00 0.00 O ATOM 431 OE2 GLU A 151 -0.183 8.934 -15.101 1.00 0.00 O ATOM 0 H GLU A 151 -3.822 7.223 -12.767 1.00 0.00 H new ATOM 0 HA GLU A 151 -5.101 7.159 -15.405 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.411 6.035 -14.482 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -2.913 6.335 -16.134 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -3.068 8.809 -15.554 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.368 8.431 -13.993 1.00 0.00 H new ATOM 438 N CYS A 152 -5.138 4.758 -13.317 1.00 0.00 N ATOM 439 CA CYS A 152 -5.492 3.387 -13.007 1.00 0.00 C ATOM 440 C CYS A 152 -6.778 2.955 -13.704 1.00 0.00 C ATOM 441 O CYS A 152 -7.543 3.783 -14.192 1.00 0.00 O ATOM 442 CB CYS A 152 -5.566 3.213 -11.496 1.00 0.00 C ATOM 443 SG CYS A 152 -5.112 1.507 -11.125 1.00 0.00 S ATOM 0 H CYS A 152 -5.105 5.362 -12.495 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.714 2.728 -13.393 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -4.890 3.907 -10.996 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.571 3.430 -11.134 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.054 1.494 -10.369 1.00 0.00 H new ATOM 570 N LYS A 160 -1.227 -1.664 0.078 1.00 0.00 N ATOM 571 CA LYS A 160 -0.504 -2.490 1.031 1.00 0.00 C ATOM 572 C LYS A 160 0.831 -1.853 1.376 1.00 0.00 C ATOM 573 O LYS A 160 1.305 -0.960 0.677 1.00 0.00 O ATOM 574 CB LYS A 160 -0.228 -3.859 0.410 1.00 0.00 C ATOM 575 CG LYS A 160 -1.517 -4.584 0.039 1.00 0.00 C ATOM 576 CD LYS A 160 -1.262 -5.595 -1.068 1.00 0.00 C ATOM 577 CE LYS A 160 -2.479 -5.589 -1.991 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.246 -6.420 -3.183 1.00 0.00 N ATOM 0 HA LYS A 160 -1.110 -2.589 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.389 -3.736 -0.480 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.342 -4.468 1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.921 -5.090 0.916 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.266 -3.862 -0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.360 -5.336 -1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.104 -6.589 -0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.350 -5.959 -1.451 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.703 -4.567 -2.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.089 -6.398 -3.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.429 -6.051 -3.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.056 -7.400 -2.891 1.00 0.00 H new ATOM 592 N CYS A 161 1.432 -2.330 2.465 1.00 0.00 N ATOM 593 CA CYS A 161 2.789 -1.995 2.840 1.00 0.00 C ATOM 594 C CYS A 161 3.729 -2.403 1.704 1.00 0.00 C ATOM 595 O CYS A 161 3.741 -3.561 1.295 1.00 0.00 O ATOM 596 CB CYS A 161 3.089 -2.746 4.138 1.00 0.00 C ATOM 597 SG CYS A 161 4.824 -2.574 4.608 1.00 0.00 S ATOM 0 H CYS A 161 0.976 -2.969 3.116 1.00 0.00 H new ATOM 0 HA CYS A 161 2.926 -0.926 3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.454 -2.364 4.937 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.846 -3.801 4.015 1.00 0.00 H new ATOM 0 HG CYS A 161 4.917 -2.497 5.902 1.00 0.00 H new ATOM 602 N HIS A 162 4.525 -1.459 1.193 1.00 0.00 N ATOM 603 CA HIS A 162 5.503 -1.714 0.140 1.00 0.00 C ATOM 604 C HIS A 162 6.640 -2.605 0.642 1.00 0.00 C ATOM 605 O HIS A 162 7.658 -2.728 -0.033 1.00 0.00 O ATOM 606 CB HIS A 162 6.078 -0.388 -0.368 1.00 0.00 C ATOM 607 CG HIS A 162 5.147 0.391 -1.246 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.229 -0.167 -2.141 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.068 1.754 -1.316 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.632 0.878 -2.734 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.117 2.041 -2.265 1.00 0.00 N ATOM 0 H HIS A 162 4.506 -0.488 1.504 1.00 0.00 H new ATOM 0 HA HIS A 162 4.995 -2.232 -0.673 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.352 0.228 0.489 1.00 0.00 H new ATOM 0 HB3 HIS A 162 6.995 -0.591 -0.921 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.640 2.465 -0.739 1.00 0.00 H new ATOM 0 HE1 HIS A 162 2.863 0.796 -3.488 1.00 0.00 H new ATOM 0 HE2 HIS A 162 3.829 2.973 -2.562 1.00 0.00 H new ATOM 619 N PHE A 163 6.483 -3.221 1.816 1.00 0.00 N ATOM 620 CA PHE A 163 7.563 -3.939 2.473 1.00 0.00 C ATOM 621 C PHE A 163 7.160 -5.333 2.944 1.00 0.00 C ATOM 622 O PHE A 163 7.978 -6.253 2.926 1.00 0.00 O ATOM 623 CB PHE A 163 7.941 -3.083 3.661 1.00 0.00 C ATOM 624 CG PHE A 163 9.347 -3.267 4.157 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.663 -4.361 4.971 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.328 -2.333 3.803 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.974 -4.513 5.438 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.631 -2.481 4.278 1.00 0.00 C ATOM 629 CZ PHE A 163 11.958 -3.577 5.082 1.00 0.00 C ATOM 0 H PHE A 163 5.603 -3.233 2.332 1.00 0.00 H new ATOM 0 HA PHE A 163 8.385 -4.098 1.775 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.801 -2.036 3.394 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.253 -3.299 4.478 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.903 -5.081 5.236 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.076 -1.500 3.164 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.228 -5.350 6.072 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.385 -1.751 4.025 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.972 -3.704 5.431 1.00 0.00 H new ATOM 639 N CYS A 164 5.902 -5.495 3.364 1.00 0.00 N ATOM 640 CA CYS A 164 5.384 -6.789 3.770 1.00 0.00 C ATOM 641 C CYS A 164 4.020 -7.069 3.136 1.00 0.00 C ATOM 642 O CYS A 164 3.402 -8.102 3.390 1.00 0.00 O ATOM 643 CB CYS A 164 5.281 -6.787 5.288 1.00 0.00 C ATOM 644 SG CYS A 164 3.989 -5.620 5.742 1.00 0.00 S ATOM 0 H CYS A 164 5.225 -4.735 3.429 1.00 0.00 H new ATOM 0 HA CYS A 164 6.055 -7.579 3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.043 -7.785 5.657 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.232 -6.499 5.736 1.00 0.00 H new ATOM 0 HG CYS A 164 4.322 -4.428 5.345 1.00 0.00 H new ATOM 649 N GLN A 165 3.558 -6.132 2.307 1.00 0.00 N ATOM 650 CA GLN A 165 2.274 -6.173 1.619 1.00 0.00 C ATOM 651 C GLN A 165 1.096 -6.300 2.588 1.00 0.00 C ATOM 652 O GLN A 165 0.039 -6.805 2.221 1.00 0.00 O ATOM 653 CB GLN A 165 2.269 -7.229 0.508 1.00 0.00 C ATOM 654 CG GLN A 165 3.266 -6.874 -0.598 1.00 0.00 C ATOM 655 CD GLN A 165 4.719 -6.955 -0.143 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.227 -8.032 0.151 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.400 -5.814 -0.076 1.00 0.00 N ATOM 0 H GLN A 165 4.093 -5.291 2.090 1.00 0.00 H new ATOM 0 HA GLN A 165 2.134 -5.211 1.127 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.519 -8.203 0.928 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.268 -7.312 0.086 1.00 0.00 H new ATOM 0 HG2 GLN A 165 3.118 -7.548 -1.442 1.00 0.00 H new ATOM 0 HG3 GLN A 165 3.059 -5.865 -0.955 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.948 -4.935 -0.328 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.374 -5.818 0.227 1.00 0.00 H new ATOM 666 N SER A 166 1.268 -5.841 3.834 1.00 0.00 N ATOM 667 CA SER A 166 0.189 -5.807 4.813 1.00 0.00 C ATOM 668 C SER A 166 -0.582 -4.493 4.685 1.00 0.00 C ATOM 669 O SER A 166 -0.021 -3.427 4.927 1.00 0.00 O ATOM 670 CB SER A 166 0.785 -5.906 6.216 1.00 0.00 C ATOM 671 OG SER A 166 1.493 -7.114 6.357 1.00 0.00 O ATOM 0 H SER A 166 2.157 -5.486 4.185 1.00 0.00 H new ATOM 0 HA SER A 166 -0.489 -6.642 4.637 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.451 -5.062 6.397 1.00 0.00 H new ATOM 0 HB3 SER A 166 -0.009 -5.852 6.961 1.00 0.00 H new ATOM 0 HG SER A 166 2.410 -6.996 6.031 1.00 0.00 H new ATOM 677 N ILE A 167 -1.863 -4.562 4.313 1.00 0.00 N ATOM 678 CA ILE A 167 -2.745 -3.395 4.265 1.00 0.00 C ATOM 679 C ILE A 167 -3.010 -2.824 5.656 1.00 0.00 C ATOM 680 O ILE A 167 -3.432 -1.679 5.784 1.00 0.00 O ATOM 681 CB ILE A 167 -4.084 -3.780 3.636 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.741 -4.901 4.450 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.847 -4.216 2.198 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.772 -5.658 3.630 1.00 0.00 C ATOM 0 H ILE A 167 -2.318 -5.432 4.036 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.242 -2.635 3.666 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.758 -2.924 3.639 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.975 -5.593 4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.218 -4.478 5.334 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.797 -4.493 1.740 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.400 -3.395 1.638 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.174 -5.073 2.184 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.216 -6.444 4.240 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.551 -4.971 3.301 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.289 -6.103 2.760 1.00 0.00 H new ATOM 696 N SER A 168 -2.767 -3.635 6.684 1.00 0.00 N ATOM 697 CA SER A 168 -2.873 -3.247 8.081 1.00 0.00 C ATOM 698 C SER A 168 -2.181 -1.910 8.316 1.00 0.00 C ATOM 699 O SER A 168 -2.746 -1.006 8.935 1.00 0.00 O ATOM 700 CB SER A 168 -2.318 -4.359 8.961 1.00 0.00 C ATOM 701 OG SER A 168 -2.505 -4.033 10.323 1.00 0.00 O ATOM 0 H SER A 168 -2.483 -4.607 6.560 1.00 0.00 H new ATOM 0 HA SER A 168 -3.920 -3.106 8.350 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.818 -5.300 8.731 1.00 0.00 H new ATOM 0 HB3 SER A 168 -1.257 -4.503 8.755 1.00 0.00 H new ATOM 0 HG SER A 168 -2.147 -4.753 10.884 1.00 0.00 H new ATOM 707 N HIS A 169 -0.946 -1.797 7.824 1.00 0.00 N ATOM 708 CA HIS A 169 -0.107 -0.624 7.995 1.00 0.00 C ATOM 709 C HIS A 169 0.486 -0.208 6.654 1.00 0.00 C ATOM 710 O HIS A 169 0.029 -0.635 5.598 1.00 0.00 O ATOM 711 CB HIS A 169 0.994 -0.933 9.022 1.00 0.00 C ATOM 712 CG HIS A 169 1.827 -2.139 8.673 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.708 -3.391 9.223 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.844 -2.201 7.754 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.624 -4.183 8.650 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.355 -3.497 7.750 1.00 0.00 N ATOM 0 H HIS A 169 -0.498 -2.538 7.285 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.704 0.208 8.368 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.647 -0.065 9.113 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.535 -1.090 9.998 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.190 -1.384 7.138 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.758 -5.230 8.879 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.124 -3.853 7.183 1.00 0.00 H new ATOM 724 N MET A 170 1.520 0.630 6.703 1.00 0.00 N ATOM 725 CA MET A 170 2.244 1.100 5.540 1.00 0.00 C ATOM 726 C MET A 170 3.721 0.829 5.778 1.00 0.00 C ATOM 727 O MET A 170 4.122 0.626 6.920 1.00 0.00 O ATOM 728 CB MET A 170 2.030 2.609 5.420 1.00 0.00 C ATOM 729 CG MET A 170 0.580 3.017 5.191 1.00 0.00 C ATOM 730 SD MET A 170 0.123 3.279 3.458 1.00 0.00 S ATOM 731 CE MET A 170 0.223 1.588 2.821 1.00 0.00 C ATOM 0 H MET A 170 1.881 1.006 7.580 1.00 0.00 H new ATOM 0 HA MET A 170 1.903 0.601 4.633 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.392 3.090 6.329 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.636 2.987 4.597 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.069 2.248 5.610 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.385 3.935 5.745 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.382 1.503 1.918 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.260 1.348 2.587 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.149 0.893 3.574 1.00 0.00 H new ATOM 741 N VAL A 171 4.535 0.823 4.725 1.00 0.00 N ATOM 742 CA VAL A 171 5.978 0.692 4.892 1.00 0.00 C ATOM 743 C VAL A 171 6.478 1.806 5.795 1.00 0.00 C ATOM 744 O VAL A 171 7.520 1.678 6.435 1.00 0.00 O ATOM 745 CB VAL A 171 6.670 0.762 3.535 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.614 2.184 3.005 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.137 0.386 3.651 1.00 0.00 C ATOM 0 H VAL A 171 4.223 0.906 3.757 1.00 0.00 H new ATOM 0 HA VAL A 171 6.207 -0.272 5.346 1.00 0.00 H new ATOM 0 HB VAL A 171 6.157 0.068 2.869 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.109 2.231 2.035 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.574 2.491 2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.119 2.852 3.703 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.606 0.444 2.669 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.636 1.074 4.333 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.223 -0.631 4.034 1.00 0.00 H new ATOM 757 N ALA A 172 5.712 2.900 5.835 1.00 0.00 N ATOM 758 CA ALA A 172 6.015 4.039 6.667 1.00 0.00 C ATOM 759 C ALA A 172 5.955 3.674 8.152 1.00 0.00 C ATOM 760 O ALA A 172 6.333 4.461 9.017 1.00 0.00 O ATOM 761 CB ALA A 172 5.011 5.144 6.360 1.00 0.00 C ATOM 0 H ALA A 172 4.861 3.008 5.283 1.00 0.00 H new ATOM 0 HA ALA A 172 7.029 4.377 6.452 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.226 6.014 6.981 1.00 0.00 H new ATOM 0 HB2 ALA A 172 5.086 5.422 5.309 1.00 0.00 H new ATOM 0 HB3 ALA A 172 4.002 4.788 6.571 1.00 0.00 H new ATOM 767 N SER A 173 5.471 2.465 8.421 1.00 0.00 N ATOM 768 CA SER A 173 5.284 1.934 9.756 1.00 0.00 C ATOM 769 C SER A 173 5.546 0.430 9.790 1.00 0.00 C ATOM 770 O SER A 173 5.191 -0.217 10.770 1.00 0.00 O ATOM 771 CB SER A 173 3.843 2.196 10.187 1.00 0.00 C ATOM 772 OG SER A 173 3.751 2.256 11.592 1.00 0.00 O ATOM 0 H SER A 173 5.191 1.812 7.689 1.00 0.00 H new ATOM 0 HA SER A 173 5.987 2.423 10.430 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.492 3.132 9.753 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.194 1.406 9.808 1.00 0.00 H new ATOM 0 HG SER A 173 4.182 1.467 11.982 1.00 0.00 H new ATOM 778 N CYS A 174 6.156 -0.135 8.740 1.00 0.00 N ATOM 779 CA CYS A 174 6.339 -1.583 8.693 1.00 0.00 C ATOM 780 C CYS A 174 7.053 -2.057 9.962 1.00 0.00 C ATOM 781 O CYS A 174 8.084 -1.502 10.341 1.00 0.00 O ATOM 782 CB CYS A 174 7.097 -2.029 7.449 1.00 0.00 C ATOM 783 SG CYS A 174 6.841 -3.813 7.229 1.00 0.00 S ATOM 0 H CYS A 174 6.520 0.375 7.935 1.00 0.00 H new ATOM 0 HA CYS A 174 5.351 -2.041 8.641 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.743 -1.484 6.574 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.159 -1.809 7.553 1.00 0.00 H new ATOM 0 HG CYS A 174 5.988 -4.014 6.269 1.00 0.00 H new ATOM 788 N PRO A 175 6.522 -3.089 10.623 1.00 0.00 N ATOM 789 CA PRO A 175 7.122 -3.655 11.814 1.00 0.00 C ATOM 790 C PRO A 175 8.360 -4.467 11.464 1.00 0.00 C ATOM 791 O PRO A 175 9.157 -4.779 12.348 1.00 0.00 O ATOM 792 CB PRO A 175 6.048 -4.568 12.396 1.00 0.00 C ATOM 793 CG PRO A 175 5.292 -5.025 11.158 1.00 0.00 C ATOM 794 CD PRO A 175 5.308 -3.784 10.273 1.00 0.00 C ATOM 0 HA PRO A 175 7.440 -2.882 12.513 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.481 -5.408 12.939 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.400 -4.038 13.094 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.781 -5.872 10.676 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.276 -5.338 11.398 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.298 -4.053 9.217 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.432 -3.161 10.452 1.00 0.00 H new ATOM 802 N LEU A 176 8.533 -4.814 10.183 1.00 0.00 N ATOM 803 CA LEU A 176 9.660 -5.617 9.756 1.00 0.00 C ATOM 804 C LEU A 176 10.876 -4.735 9.568 1.00 0.00 C ATOM 805 O LEU A 176 11.927 -4.994 10.153 1.00 0.00 O ATOM 806 CB LEU A 176 9.334 -6.282 8.425 1.00 0.00 C ATOM 807 CG LEU A 176 8.039 -7.098 8.481 1.00 0.00 C ATOM 808 CD1 LEU A 176 7.888 -7.805 7.139 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.123 -8.131 9.596 1.00 0.00 C ATOM 0 H LEU A 176 7.899 -4.545 9.430 1.00 0.00 H new ATOM 0 HA LEU A 176 9.864 -6.373 10.515 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.246 -5.518 7.652 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.159 -6.934 8.136 1.00 0.00 H new ATOM 0 HG LEU A 176 7.186 -6.449 8.677 1.00 0.00 H new ATOM 0 HD11 LEU A 176 6.974 -8.398 7.141 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.838 -7.064 6.341 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.744 -8.459 6.974 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.198 -8.707 9.629 1.00 0.00 H new ATOM 0 HD22 LEU A 176 8.962 -8.802 9.408 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.270 -7.625 10.550 1.00 0.00 H new ATOM 821 N LYS A 177 10.738 -3.691 8.743 1.00 0.00 N ATOM 822 CA LYS A 177 11.862 -2.851 8.364 1.00 0.00 C ATOM 823 C LYS A 177 12.569 -2.287 9.587 1.00 0.00 C ATOM 824 O LYS A 177 13.710 -1.848 9.481 1.00 0.00 O ATOM 825 CB LYS A 177 11.383 -1.730 7.451 1.00 0.00 C ATOM 826 CG LYS A 177 10.702 -0.628 8.251 1.00 0.00 C ATOM 827 CD LYS A 177 10.272 0.516 7.335 1.00 0.00 C ATOM 828 CE LYS A 177 11.469 1.196 6.667 1.00 0.00 C ATOM 829 NZ LYS A 177 12.304 1.928 7.636 1.00 0.00 N ATOM 0 H LYS A 177 9.849 -3.413 8.327 1.00 0.00 H new ATOM 0 HA LYS A 177 12.584 -3.464 7.825 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.229 -1.316 6.903 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.689 -2.130 6.712 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.832 -1.032 8.769 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.383 -0.253 9.015 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.598 0.133 6.568 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.713 1.252 7.912 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.076 0.445 6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.113 1.886 5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.335 2.935 7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.899 1.828 8.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 13.268 1.538 7.627 1.00 0.00 H new ATOM 843 N ALA A 178 11.891 -2.309 10.730 1.00 0.00 N ATOM 844 CA ALA A 178 12.461 -1.863 11.980 1.00 0.00 C ATOM 845 C ALA A 178 13.739 -2.632 12.324 1.00 0.00 C ATOM 846 O ALA A 178 14.518 -2.202 13.170 1.00 0.00 O ATOM 847 CB ALA A 178 11.418 -2.060 13.072 1.00 0.00 C ATOM 0 H ALA A 178 10.929 -2.639 10.807 1.00 0.00 H new ATOM 0 HA ALA A 178 12.734 -0.811 11.895 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.825 -1.730 14.028 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.529 -1.476 12.835 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.153 -3.115 13.136 1.00 0.00 H new ATOM 853 N GLN A 179 13.945 -3.769 11.655 1.00 0.00 N ATOM 854 CA GLN A 179 15.136 -4.580 11.826 1.00 0.00 C ATOM 855 C GLN A 179 15.573 -5.207 10.501 1.00 0.00 C ATOM 856 O GLN A 179 16.438 -6.082 10.499 1.00 0.00 O ATOM 857 CB GLN A 179 14.889 -5.645 12.897 1.00 0.00 C ATOM 858 CG GLN A 179 13.699 -6.544 12.547 1.00 0.00 C ATOM 859 CD GLN A 179 12.365 -6.009 13.042 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.308 -5.134 13.902 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.280 -6.542 12.497 1.00 0.00 N ATOM 0 H GLN A 179 13.283 -4.148 10.978 1.00 0.00 H new ATOM 0 HA GLN A 179 15.952 -3.939 12.159 1.00 0.00 H new ATOM 0 HB2 GLN A 179 15.784 -6.257 13.014 1.00 0.00 H new ATOM 0 HB3 GLN A 179 14.707 -5.160 13.856 1.00 0.00 H new ATOM 0 HG2 GLN A 179 13.653 -6.666 11.465 1.00 0.00 H new ATOM 0 HG3 GLN A 179 13.865 -7.534 12.973 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.370 -7.267 11.785 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.355 -6.227 12.790 1.00 0.00 H new ATOM 870 N GLN A 180 14.995 -4.777 9.371 1.00 0.00 N ATOM 871 CA GLN A 180 15.462 -5.207 8.055 1.00 0.00 C ATOM 872 C GLN A 180 15.990 -4.024 7.247 1.00 0.00 C ATOM 873 O GLN A 180 16.663 -4.220 6.235 1.00 0.00 O ATOM 874 CB GLN A 180 14.363 -5.900 7.238 1.00 0.00 C ATOM 875 CG GLN A 180 13.367 -6.721 8.045 1.00 0.00 C ATOM 876 CD GLN A 180 12.739 -7.843 7.216 1.00 0.00 C ATOM 877 OE1 GLN A 180 12.814 -7.846 5.991 1.00 0.00 O ATOM 878 NE2 GLN A 180 12.116 -8.803 7.890 1.00 0.00 N ATOM 0 H GLN A 180 14.205 -4.133 9.347 1.00 0.00 H new ATOM 0 HA GLN A 180 16.262 -5.923 8.242 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.815 -5.140 6.681 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.836 -6.553 6.505 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.870 -7.150 8.912 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.581 -6.067 8.423 1.00 0.00 H new ATOM 0 HE21 GLN A 180 12.074 -8.766 8.908 1.00 0.00 H new ATOM 0 HE22 GLN A 180 11.679 -9.577 7.389 1.00 0.00 H new ATOM 887 N GLY A 181 15.688 -2.797 7.688 1.00 0.00 N ATOM 888 CA GLY A 181 16.118 -1.591 7.003 1.00 0.00 C ATOM 889 C GLY A 181 15.645 -0.345 7.748 1.00 0.00 C ATOM 890 O GLY A 181 14.927 0.467 7.161 1.00 0.00 O ATOM 0 H GLY A 181 15.139 -2.622 8.530 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.205 -1.581 6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.723 -1.584 5.987 1.00 0.00 H new