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 143:sc= -0.507! USER MOD Set 1.2: A 164 CYS SG : rot -64:sc= 0.998 USER MOD Set 1.3: A 166 SER OG : rot 97:sc= 1.07 USER MOD Set 1.4: A 168 SER OG : rot 77:sc= 0.0198 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -1.98 K(o=-1.4,f=-10!) USER MOD Set 1.6: A 174 CYS SG : rot 105:sc= -0.973! USER MOD Set 2.1: A 139 CYS SG : rot 150:sc= 0.931 USER MOD Set 2.2: A 141 ASN : amide:sc= -0.0587 X(o=-0.44,f=-0.59) USER MOD Set 2.3: A 142 CYS SG : rot -64:sc= 0.615 USER MOD Set 2.4: A 147 HIS : no HD1:sc= 0.117 K(o=-0.44,f=-8.8!) USER MOD Set 2.5: A 152 CYS SG : rot 124:sc= -2.04! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc=-0.00727 X(o=-0.0073,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= -0.0091 X(o=-0.0091,f=-0.11) USER MOD Single : A 165 GLN : amide:sc= -0.661 X(o=-0.66,f=-0.61) USER MOD Single : A 170 MET CE :methyl 157:sc= -0.246 (180deg=-1.17) USER MOD Single : A 173 SER OG : rot -50:sc= 0.00469 USER MOD Single : A 177 LYS NZ :NH3+ -133:sc=0.000452 (180deg=-0.337) USER MOD Single : A 179 GLN : amide:sc= -1.58! K(o=-1.6!,f=-0.4) USER MOD Single : A 180 GLN : amide:sc= -0.895 K(o=-0.89,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.555 3.473 -8.422 1.00 0.00 N ATOM 258 CA CYS A 139 0.142 3.811 -8.479 1.00 0.00 C ATOM 259 C CYS A 139 -0.474 3.680 -7.089 1.00 0.00 C ATOM 260 O CYS A 139 -0.498 2.597 -6.507 1.00 0.00 O ATOM 261 CB CYS A 139 -0.501 2.858 -9.496 1.00 0.00 C ATOM 262 SG CYS A 139 -2.306 2.847 -9.356 1.00 0.00 S ATOM 0 HA CYS A 139 -0.022 4.841 -8.794 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.216 3.157 -10.505 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.118 1.849 -9.342 1.00 0.00 H new ATOM 0 HG CYS A 139 -2.830 2.593 -10.518 1.00 0.00 H new ATOM 267 N TYR A 140 -0.974 4.794 -6.553 1.00 0.00 N ATOM 268 CA TYR A 140 -1.600 4.864 -5.239 1.00 0.00 C ATOM 269 C TYR A 140 -2.959 4.155 -5.231 1.00 0.00 C ATOM 270 O TYR A 140 -3.657 4.199 -4.220 1.00 0.00 O ATOM 271 CB TYR A 140 -1.781 6.336 -4.846 1.00 0.00 C ATOM 272 CG TYR A 140 -0.559 7.057 -4.318 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.743 6.584 -4.554 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.737 8.232 -3.571 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.857 7.280 -4.059 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.366 8.931 -3.063 1.00 0.00 C ATOM 277 CZ TYR A 140 1.670 8.456 -3.307 1.00 0.00 C ATOM 278 OH TYR A 140 2.741 9.132 -2.812 1.00 0.00 O ATOM 0 H TYR A 140 -0.953 5.693 -7.035 1.00 0.00 H new ATOM 0 HA TYR A 140 -0.954 4.360 -4.520 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.145 6.878 -5.719 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.562 6.392 -4.088 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.888 5.677 -5.121 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.735 8.601 -3.386 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.854 6.915 -4.254 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.217 9.832 -2.486 1.00 0.00 H new ATOM 0 HH TYR A 140 2.431 9.920 -2.319 1.00 0.00 H new ATOM 288 N ASN A 141 -3.342 3.504 -6.339 1.00 0.00 N ATOM 289 CA ASN A 141 -4.644 2.870 -6.439 1.00 0.00 C ATOM 290 C ASN A 141 -4.528 1.352 -6.557 1.00 0.00 C ATOM 291 O ASN A 141 -5.388 0.650 -6.033 1.00 0.00 O ATOM 292 CB ASN A 141 -5.383 3.459 -7.642 1.00 0.00 C ATOM 293 CG ASN A 141 -6.811 2.945 -7.757 1.00 0.00 C ATOM 294 OD1 ASN A 141 -7.737 3.590 -7.284 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.005 1.787 -8.384 1.00 0.00 N ATOM 0 H ASN A 141 -2.762 3.408 -7.172 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.206 3.068 -5.526 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.397 4.546 -7.559 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -4.838 3.216 -8.554 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -7.948 1.412 -8.482 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.210 1.275 -8.767 1.00 0.00 H new ATOM 302 N CYS A 142 -3.492 0.841 -7.230 1.00 0.00 N ATOM 303 CA CYS A 142 -3.316 -0.593 -7.394 1.00 0.00 C ATOM 304 C CYS A 142 -1.981 -1.062 -6.825 1.00 0.00 C ATOM 305 O CYS A 142 -1.900 -2.121 -6.211 1.00 0.00 O ATOM 306 CB CYS A 142 -3.473 -0.942 -8.866 1.00 0.00 C ATOM 307 SG CYS A 142 -1.985 -0.526 -9.795 1.00 0.00 S ATOM 0 H CYS A 142 -2.765 1.406 -7.668 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.082 -1.122 -6.827 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.684 -2.006 -8.970 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.326 -0.405 -9.281 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.805 0.761 -9.773 1.00 0.00 H new ATOM 312 N GLY A 143 -0.942 -0.251 -7.051 1.00 0.00 N ATOM 313 CA GLY A 143 0.397 -0.551 -6.596 1.00 0.00 C ATOM 314 C GLY A 143 1.314 -0.891 -7.769 1.00 0.00 C ATOM 315 O GLY A 143 2.355 -1.512 -7.559 1.00 0.00 O ATOM 0 H GLY A 143 -1.018 0.631 -7.557 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.799 0.304 -6.052 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.368 -1.388 -5.899 1.00 0.00 H new ATOM 319 N GLY A 144 0.944 -0.500 -8.996 1.00 0.00 N ATOM 320 CA GLY A 144 1.751 -0.750 -10.185 1.00 0.00 C ATOM 321 C GLY A 144 2.711 0.400 -10.451 1.00 0.00 C ATOM 322 O GLY A 144 2.584 1.462 -9.859 1.00 0.00 O ATOM 0 H GLY A 144 0.075 -0.001 -9.186 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.314 -1.675 -10.058 1.00 0.00 H new ATOM 0 HA3 GLY A 144 1.099 -0.890 -11.047 1.00 0.00 H new ATOM 326 N LEU A 145 3.679 0.199 -11.344 1.00 0.00 N ATOM 327 CA LEU A 145 4.758 1.162 -11.533 1.00 0.00 C ATOM 328 C LEU A 145 4.733 1.741 -12.940 1.00 0.00 C ATOM 329 O LEU A 145 5.299 2.804 -13.183 1.00 0.00 O ATOM 330 CB LEU A 145 6.129 0.522 -11.291 1.00 0.00 C ATOM 331 CG LEU A 145 6.149 -1.004 -11.334 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.585 -1.472 -11.520 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.641 -1.581 -10.014 1.00 0.00 C ATOM 0 H LEU A 145 3.736 -0.622 -11.947 1.00 0.00 H new ATOM 0 HA LEU A 145 4.600 1.958 -10.806 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.826 0.900 -12.039 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.498 0.847 -10.318 1.00 0.00 H new ATOM 0 HG LEU A 145 5.513 -1.338 -12.153 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.611 -2.561 -11.552 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.980 -1.072 -12.454 1.00 0.00 H new ATOM 0 HD13 LEU A 145 8.194 -1.119 -10.688 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.662 -2.670 -10.061 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.279 -1.241 -9.199 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.619 -1.245 -9.839 1.00 0.00 H new ATOM 345 N ASP A 146 4.078 1.043 -13.864 1.00 0.00 N ATOM 346 CA ASP A 146 3.985 1.470 -15.251 1.00 0.00 C ATOM 347 C ASP A 146 2.941 2.579 -15.423 1.00 0.00 C ATOM 348 O ASP A 146 2.722 3.059 -16.535 1.00 0.00 O ATOM 349 CB ASP A 146 3.668 0.223 -16.082 1.00 0.00 C ATOM 350 CG ASP A 146 3.457 0.523 -17.556 1.00 0.00 C ATOM 351 OD1 ASP A 146 4.439 0.955 -18.202 1.00 0.00 O ATOM 352 OD2 ASP A 146 2.316 0.318 -18.031 1.00 0.00 O ATOM 0 H ASP A 146 3.597 0.165 -13.669 1.00 0.00 H new ATOM 0 HA ASP A 146 4.923 1.908 -15.592 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.483 -0.493 -15.977 1.00 0.00 H new ATOM 0 HB3 ASP A 146 2.772 -0.253 -15.683 1.00 0.00 H new ATOM 357 N HIS A 147 2.288 2.993 -14.333 1.00 0.00 N ATOM 358 CA HIS A 147 1.240 4.009 -14.375 1.00 0.00 C ATOM 359 C HIS A 147 1.049 4.656 -12.999 1.00 0.00 C ATOM 360 O HIS A 147 1.846 4.433 -12.088 1.00 0.00 O ATOM 361 CB HIS A 147 -0.064 3.352 -14.826 1.00 0.00 C ATOM 362 CG HIS A 147 -0.523 2.262 -13.893 1.00 0.00 C ATOM 363 ND1 HIS A 147 -0.013 0.989 -13.804 1.00 0.00 N ATOM 364 CD2 HIS A 147 -1.527 2.360 -12.971 1.00 0.00 C ATOM 365 CE1 HIS A 147 -0.677 0.347 -12.825 1.00 0.00 C ATOM 366 NE2 HIS A 147 -1.628 1.140 -12.300 1.00 0.00 N ATOM 0 H HIS A 147 2.474 2.631 -13.398 1.00 0.00 H new ATOM 0 HA HIS A 147 1.529 4.791 -15.077 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -0.842 4.112 -14.899 1.00 0.00 H new ATOM 0 HB3 HIS A 147 0.071 2.936 -15.825 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.138 3.232 -12.792 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.474 -0.665 -12.505 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.289 0.899 -11.561 1.00 0.00 H new ATOM 374 N HIS A 148 -0.009 5.457 -12.856 1.00 0.00 N ATOM 375 CA HIS A 148 -0.356 6.132 -11.611 1.00 0.00 C ATOM 376 C HIS A 148 -1.836 5.914 -11.301 1.00 0.00 C ATOM 377 O HIS A 148 -2.575 5.409 -12.140 1.00 0.00 O ATOM 378 CB HIS A 148 -0.052 7.624 -11.734 1.00 0.00 C ATOM 379 CG HIS A 148 1.405 7.934 -11.944 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.910 8.817 -12.894 1.00 0.00 N ATOM 381 CD2 HIS A 148 2.437 7.403 -11.225 1.00 0.00 C ATOM 382 CE1 HIS A 148 3.240 8.798 -12.723 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.589 7.956 -11.733 1.00 0.00 N ATOM 0 H HIS A 148 -0.658 5.656 -13.618 1.00 0.00 H new ATOM 0 HA HIS A 148 0.237 5.718 -10.795 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -0.624 8.034 -12.566 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -0.395 8.130 -10.832 1.00 0.00 H new ATOM 0 HD2 HIS A 148 2.363 6.690 -10.417 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.939 9.382 -13.304 1.00 0.00 H new ATOM 0 HE2 HIS A 148 4.539 7.762 -11.416 1.00 0.00 H new ATOM 391 N ALA A 149 -2.270 6.296 -10.101 1.00 0.00 N ATOM 392 CA ALA A 149 -3.623 6.055 -9.630 1.00 0.00 C ATOM 393 C ALA A 149 -4.682 6.694 -10.533 1.00 0.00 C ATOM 394 O ALA A 149 -5.822 6.233 -10.571 1.00 0.00 O ATOM 395 CB ALA A 149 -3.736 6.606 -8.211 1.00 0.00 C ATOM 0 H ALA A 149 -1.683 6.786 -9.426 1.00 0.00 H new ATOM 0 HA ALA A 149 -3.811 4.982 -9.648 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.745 6.437 -7.834 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.018 6.100 -7.566 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.526 7.676 -8.218 1.00 0.00 H new ATOM 401 N LYS A 150 -4.310 7.752 -11.258 1.00 0.00 N ATOM 402 CA LYS A 150 -5.212 8.450 -12.166 1.00 0.00 C ATOM 403 C LYS A 150 -5.247 7.795 -13.542 1.00 0.00 C ATOM 404 O LYS A 150 -6.093 8.128 -14.367 1.00 0.00 O ATOM 405 CB LYS A 150 -4.779 9.902 -12.287 1.00 0.00 C ATOM 406 CG LYS A 150 -3.332 10.025 -12.778 1.00 0.00 C ATOM 407 CD LYS A 150 -2.756 11.364 -12.331 1.00 0.00 C ATOM 408 CE LYS A 150 -2.564 11.350 -10.813 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.346 12.711 -10.298 1.00 0.00 N ATOM 0 H LYS A 150 -3.370 8.147 -11.229 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.220 8.396 -11.755 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.443 10.423 -12.977 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -4.877 10.393 -11.319 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -2.731 9.207 -12.380 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.297 9.947 -13.865 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -1.803 11.547 -12.828 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.426 12.175 -12.617 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -3.441 10.913 -10.336 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -1.713 10.719 -10.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.218 12.676 -9.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.496 13.117 -10.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.170 13.304 -10.525 1.00 0.00 H new ATOM 423 N GLU A 151 -4.329 6.863 -13.780 1.00 0.00 N ATOM 424 CA GLU A 151 -4.272 6.100 -15.018 1.00 0.00 C ATOM 425 C GLU A 151 -4.480 4.611 -14.761 1.00 0.00 C ATOM 426 O GLU A 151 -4.369 3.800 -15.678 1.00 0.00 O ATOM 427 CB GLU A 151 -2.953 6.348 -15.754 1.00 0.00 C ATOM 428 CG GLU A 151 -2.508 7.807 -15.647 1.00 0.00 C ATOM 429 CD GLU A 151 -1.463 8.142 -16.699 1.00 0.00 C ATOM 430 OE1 GLU A 151 -0.366 7.546 -16.642 1.00 0.00 O ATOM 431 OE2 GLU A 151 -1.767 9.001 -17.558 1.00 0.00 O ATOM 0 H GLU A 151 -3.599 6.616 -13.112 1.00 0.00 H new ATOM 0 HA GLU A 151 -5.086 6.444 -15.656 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.179 5.701 -15.341 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -3.067 6.079 -16.804 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -3.371 8.463 -15.766 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.100 7.994 -14.653 1.00 0.00 H new ATOM 438 N CYS A 152 -4.775 4.256 -13.506 1.00 0.00 N ATOM 439 CA CYS A 152 -5.091 2.900 -13.113 1.00 0.00 C ATOM 440 C CYS A 152 -6.343 2.410 -13.846 1.00 0.00 C ATOM 441 O CYS A 152 -7.089 3.214 -14.404 1.00 0.00 O ATOM 442 CB CYS A 152 -5.243 2.839 -11.599 1.00 0.00 C ATOM 443 SG CYS A 152 -4.920 1.145 -11.066 1.00 0.00 S ATOM 0 H CYS A 152 -4.798 4.920 -12.732 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.279 2.230 -13.396 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -4.547 3.527 -11.119 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.247 3.145 -11.305 1.00 0.00 H new ATOM 0 HG CYS A 152 -3.969 1.143 -10.179 1.00 0.00 H new ATOM 570 N LYS A 160 -1.339 -1.651 0.098 1.00 0.00 N ATOM 571 CA LYS A 160 -0.563 -2.537 0.943 1.00 0.00 C ATOM 572 C LYS A 160 0.795 -1.926 1.263 1.00 0.00 C ATOM 573 O LYS A 160 1.275 -1.047 0.544 1.00 0.00 O ATOM 574 CB LYS A 160 -0.328 -3.864 0.219 1.00 0.00 C ATOM 575 CG LYS A 160 -1.611 -4.664 0.002 1.00 0.00 C ATOM 576 CD LYS A 160 -1.450 -5.599 -1.197 1.00 0.00 C ATOM 577 CE LYS A 160 -2.418 -5.134 -2.280 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.289 -5.952 -3.499 1.00 0.00 N ATOM 0 HA LYS A 160 -1.120 -2.695 1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.138 -3.667 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.375 -4.466 0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.844 -5.243 0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.448 -3.986 -0.165 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.424 -5.576 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.663 -6.629 -0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.440 -5.192 -1.907 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.225 -4.088 -2.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -2.960 -5.612 -4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.319 -5.876 -3.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.497 -6.946 -3.274 1.00 0.00 H new ATOM 592 N CYS A 161 1.409 -2.407 2.341 1.00 0.00 N ATOM 593 CA CYS A 161 2.773 -2.073 2.687 1.00 0.00 C ATOM 594 C CYS A 161 3.694 -2.454 1.521 1.00 0.00 C ATOM 595 O CYS A 161 3.713 -3.609 1.100 1.00 0.00 O ATOM 596 CB CYS A 161 3.093 -2.838 3.973 1.00 0.00 C ATOM 597 SG CYS A 161 4.813 -2.639 4.471 1.00 0.00 S ATOM 0 H CYS A 161 0.963 -3.045 3.000 1.00 0.00 H new ATOM 0 HA CYS A 161 2.918 -1.007 2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.442 -2.488 4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.879 -3.897 3.827 1.00 0.00 H new ATOM 0 HG CYS A 161 4.884 -2.568 5.767 1.00 0.00 H new ATOM 602 N HIS A 162 4.466 -1.499 0.998 1.00 0.00 N ATOM 603 CA HIS A 162 5.427 -1.739 -0.075 1.00 0.00 C ATOM 604 C HIS A 162 6.580 -2.632 0.393 1.00 0.00 C ATOM 605 O HIS A 162 7.592 -2.747 -0.298 1.00 0.00 O ATOM 606 CB HIS A 162 5.987 -0.401 -0.564 1.00 0.00 C ATOM 607 CG HIS A 162 5.026 0.370 -1.427 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.220 -0.174 -2.432 1.00 0.00 N ATOM 609 CD2 HIS A 162 4.811 1.716 -1.362 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.542 0.863 -2.943 1.00 0.00 C ATOM 611 NE2 HIS A 162 3.877 2.007 -2.324 1.00 0.00 N ATOM 0 H HIS A 162 4.440 -0.529 1.312 1.00 0.00 H new ATOM 0 HA HIS A 162 4.909 -2.251 -0.886 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.258 0.208 0.299 1.00 0.00 H new ATOM 0 HB3 HIS A 162 6.903 -0.583 -1.126 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.283 2.414 -0.687 1.00 0.00 H new ATOM 0 HE1 HIS A 162 2.823 0.789 -3.745 1.00 0.00 H new ATOM 0 HE2 HIS A 162 3.502 2.932 -2.533 1.00 0.00 H new ATOM 619 N PHE A 163 6.437 -3.254 1.567 1.00 0.00 N ATOM 620 CA PHE A 163 7.529 -3.948 2.212 1.00 0.00 C ATOM 621 C PHE A 163 7.157 -5.349 2.671 1.00 0.00 C ATOM 622 O PHE A 163 7.974 -6.262 2.574 1.00 0.00 O ATOM 623 CB PHE A 163 7.880 -3.092 3.413 1.00 0.00 C ATOM 624 CG PHE A 163 9.290 -3.213 3.898 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.642 -4.256 4.762 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.239 -2.268 3.490 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.957 -4.335 5.236 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.549 -2.345 3.963 1.00 0.00 C ATOM 629 CZ PHE A 163 11.909 -3.380 4.835 1.00 0.00 C ATOM 0 H PHE A 163 5.560 -3.284 2.087 1.00 0.00 H new ATOM 0 HA PHE A 163 8.356 -4.081 1.515 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.688 -2.049 3.162 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.209 -3.352 4.232 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.908 -4.991 5.059 1.00 0.00 H new ATOM 0 HD2 PHE A 163 9.957 -1.479 2.809 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.241 -5.130 5.910 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.281 -1.611 3.659 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.923 -3.445 5.202 1.00 0.00 H new ATOM 639 N CYS A 164 5.927 -5.519 3.165 1.00 0.00 N ATOM 640 CA CYS A 164 5.440 -6.816 3.604 1.00 0.00 C ATOM 641 C CYS A 164 4.057 -7.118 3.022 1.00 0.00 C ATOM 642 O CYS A 164 3.436 -8.122 3.366 1.00 0.00 O ATOM 643 CB CYS A 164 5.403 -6.800 5.123 1.00 0.00 C ATOM 644 SG CYS A 164 4.091 -5.687 5.634 1.00 0.00 S ATOM 0 H CYS A 164 5.250 -4.763 3.269 1.00 0.00 H new ATOM 0 HA CYS A 164 6.103 -7.605 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.224 -7.803 5.510 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.361 -6.469 5.524 1.00 0.00 H new ATOM 0 HG CYS A 164 4.374 -4.477 5.251 1.00 0.00 H new ATOM 649 N GLN A 165 3.588 -6.229 2.143 1.00 0.00 N ATOM 650 CA GLN A 165 2.280 -6.268 1.500 1.00 0.00 C ATOM 651 C GLN A 165 1.122 -6.327 2.499 1.00 0.00 C ATOM 652 O GLN A 165 0.028 -6.762 2.145 1.00 0.00 O ATOM 653 CB GLN A 165 2.213 -7.374 0.444 1.00 0.00 C ATOM 654 CG GLN A 165 3.001 -7.020 -0.816 1.00 0.00 C ATOM 655 CD GLN A 165 4.507 -7.007 -0.595 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.148 -8.052 -0.623 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.092 -5.834 -0.371 1.00 0.00 N ATOM 0 H GLN A 165 4.141 -5.424 1.848 1.00 0.00 H new ATOM 0 HA GLN A 165 2.155 -5.319 0.978 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.603 -8.300 0.866 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.172 -7.558 0.179 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.761 -7.738 -1.601 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.684 -6.040 -1.172 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.533 -4.981 -0.353 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.099 -5.788 -0.217 1.00 0.00 H new ATOM 666 N SER A 166 1.341 -5.898 3.743 1.00 0.00 N ATOM 667 CA SER A 166 0.290 -5.879 4.745 1.00 0.00 C ATOM 668 C SER A 166 -0.503 -4.578 4.653 1.00 0.00 C ATOM 669 O SER A 166 0.031 -3.509 4.938 1.00 0.00 O ATOM 670 CB SER A 166 0.919 -5.992 6.132 1.00 0.00 C ATOM 671 OG SER A 166 1.701 -7.167 6.216 1.00 0.00 O ATOM 0 H SER A 166 2.244 -5.559 4.076 1.00 0.00 H new ATOM 0 HA SER A 166 -0.385 -6.717 4.572 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.539 -5.118 6.331 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.139 -6.010 6.893 1.00 0.00 H new ATOM 0 HG SER A 166 2.641 -6.947 6.045 1.00 0.00 H new ATOM 677 N ILE A 167 -1.776 -4.661 4.258 1.00 0.00 N ATOM 678 CA ILE A 167 -2.702 -3.523 4.259 1.00 0.00 C ATOM 679 C ILE A 167 -2.964 -2.996 5.666 1.00 0.00 C ATOM 680 O ILE A 167 -3.413 -1.864 5.827 1.00 0.00 O ATOM 681 CB ILE A 167 -4.039 -3.945 3.649 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.644 -5.122 4.432 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.808 -4.315 2.192 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.686 -5.880 3.613 1.00 0.00 C ATOM 0 H ILE A 167 -2.198 -5.528 3.925 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.236 -2.731 3.672 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.751 -3.121 3.705 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.849 -5.806 4.729 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.103 -4.750 5.348 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.752 -4.619 1.740 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.410 -3.453 1.656 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.096 -5.138 2.134 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.086 -6.703 4.206 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.495 -5.203 3.338 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.221 -6.276 2.710 1.00 0.00 H new ATOM 696 N SER A 168 -2.682 -3.822 6.673 1.00 0.00 N ATOM 697 CA SER A 168 -2.792 -3.468 8.075 1.00 0.00 C ATOM 698 C SER A 168 -2.101 -2.135 8.352 1.00 0.00 C ATOM 699 O SER A 168 -2.660 -1.279 9.041 1.00 0.00 O ATOM 700 CB SER A 168 -2.251 -4.611 8.924 1.00 0.00 C ATOM 701 OG SER A 168 -0.874 -4.776 8.683 1.00 0.00 O ATOM 0 H SER A 168 -2.363 -4.779 6.525 1.00 0.00 H new ATOM 0 HA SER A 168 -3.838 -3.324 8.345 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.422 -4.404 9.980 1.00 0.00 H new ATOM 0 HB3 SER A 168 -2.783 -5.533 8.690 1.00 0.00 H new ATOM 0 HG SER A 168 -0.373 -4.079 9.155 1.00 0.00 H new ATOM 707 N HIS A 169 -0.886 -1.968 7.825 1.00 0.00 N ATOM 708 CA HIS A 169 -0.068 -0.774 8.002 1.00 0.00 C ATOM 709 C HIS A 169 0.512 -0.330 6.659 1.00 0.00 C ATOM 710 O HIS A 169 0.034 -0.727 5.596 1.00 0.00 O ATOM 711 CB HIS A 169 1.043 -1.065 9.015 1.00 0.00 C ATOM 712 CG HIS A 169 1.898 -2.248 8.640 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.814 -3.502 9.197 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.881 -2.297 7.689 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.726 -4.283 8.594 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.417 -3.588 7.671 1.00 0.00 N ATOM 0 H HIS A 169 -0.436 -2.680 7.249 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.684 0.040 8.385 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.677 -0.184 9.111 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.596 -1.244 9.993 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.190 -1.476 7.059 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.883 -5.327 8.819 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.175 -3.932 7.081 1.00 0.00 H new ATOM 724 N MET A 170 1.552 0.496 6.707 1.00 0.00 N ATOM 725 CA MET A 170 2.250 0.985 5.533 1.00 0.00 C ATOM 726 C MET A 170 3.732 0.718 5.730 1.00 0.00 C ATOM 727 O MET A 170 4.168 0.495 6.856 1.00 0.00 O ATOM 728 CB MET A 170 2.026 2.492 5.429 1.00 0.00 C ATOM 729 CG MET A 170 0.572 2.892 5.208 1.00 0.00 C ATOM 730 SD MET A 170 0.114 3.212 3.488 1.00 0.00 S ATOM 731 CE MET A 170 0.165 1.539 2.818 1.00 0.00 C ATOM 0 H MET A 170 1.938 0.849 7.583 1.00 0.00 H new ATOM 0 HA MET A 170 1.889 0.493 4.630 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.387 2.966 6.342 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.628 2.882 4.608 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.069 2.101 5.597 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.365 3.787 5.795 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.460 1.485 1.927 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.192 1.283 2.557 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.205 0.837 3.565 1.00 0.00 H new ATOM 741 N VAL A 171 4.516 0.741 4.657 1.00 0.00 N ATOM 742 CA VAL A 171 5.963 0.641 4.783 1.00 0.00 C ATOM 743 C VAL A 171 6.453 1.771 5.671 1.00 0.00 C ATOM 744 O VAL A 171 7.518 1.677 6.274 1.00 0.00 O ATOM 745 CB VAL A 171 6.608 0.718 3.407 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.514 2.134 2.869 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.086 0.368 3.460 1.00 0.00 C ATOM 0 H VAL A 171 4.176 0.827 3.699 1.00 0.00 H new ATOM 0 HA VAL A 171 6.236 -0.314 5.232 1.00 0.00 H new ATOM 0 HB VAL A 171 6.079 0.009 2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 171 6.978 2.180 1.884 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.466 2.425 2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.030 2.815 3.546 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.512 0.434 2.459 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.602 1.065 4.120 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.206 -0.647 3.839 1.00 0.00 H new ATOM 757 N ALA A 172 5.653 2.840 5.743 1.00 0.00 N ATOM 758 CA ALA A 172 5.940 3.977 6.581 1.00 0.00 C ATOM 759 C ALA A 172 5.911 3.610 8.056 1.00 0.00 C ATOM 760 O ALA A 172 6.263 4.412 8.924 1.00 0.00 O ATOM 761 CB ALA A 172 4.892 5.045 6.300 1.00 0.00 C ATOM 0 H ALA A 172 4.786 2.928 5.213 1.00 0.00 H new ATOM 0 HA ALA A 172 6.942 4.341 6.355 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.086 5.918 6.923 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.937 5.331 5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.901 4.651 6.527 1.00 0.00 H new ATOM 767 N SER A 173 5.483 2.380 8.340 1.00 0.00 N ATOM 768 CA SER A 173 5.316 1.868 9.685 1.00 0.00 C ATOM 769 C SER A 173 5.613 0.370 9.737 1.00 0.00 C ATOM 770 O SER A 173 5.318 -0.272 10.747 1.00 0.00 O ATOM 771 CB SER A 173 3.869 2.115 10.116 1.00 0.00 C ATOM 772 OG SER A 173 3.771 2.217 11.523 1.00 0.00 O ATOM 0 H SER A 173 5.239 1.702 7.618 1.00 0.00 H new ATOM 0 HA SER A 173 6.011 2.376 10.354 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.499 3.031 9.655 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.236 1.301 9.762 1.00 0.00 H new ATOM 0 HG SER A 173 4.226 1.455 11.939 1.00 0.00 H new ATOM 778 N CYS A 174 6.188 -0.201 8.670 1.00 0.00 N ATOM 779 CA CYS A 174 6.386 -1.647 8.622 1.00 0.00 C ATOM 780 C CYS A 174 7.150 -2.130 9.858 1.00 0.00 C ATOM 781 O CYS A 174 8.184 -1.561 10.210 1.00 0.00 O ATOM 782 CB CYS A 174 7.103 -2.075 7.340 1.00 0.00 C ATOM 783 SG CYS A 174 6.886 -3.857 7.086 1.00 0.00 S ATOM 0 H CYS A 174 6.516 0.306 7.848 1.00 0.00 H new ATOM 0 HA CYS A 174 5.401 -2.115 8.619 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.704 -1.525 6.488 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.164 -1.834 7.407 1.00 0.00 H new ATOM 0 HG CYS A 174 6.018 -4.058 6.139 1.00 0.00 H new ATOM 788 N PRO A 175 6.650 -3.179 10.525 1.00 0.00 N ATOM 789 CA PRO A 175 7.285 -3.755 11.688 1.00 0.00 C ATOM 790 C PRO A 175 8.526 -4.535 11.285 1.00 0.00 C ATOM 791 O PRO A 175 9.356 -4.858 12.128 1.00 0.00 O ATOM 792 CB PRO A 175 6.232 -4.692 12.281 1.00 0.00 C ATOM 793 CG PRO A 175 5.441 -5.142 11.056 1.00 0.00 C ATOM 794 CD PRO A 175 5.433 -3.891 10.193 1.00 0.00 C ATOM 0 HA PRO A 175 7.610 -2.996 12.400 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.689 -5.536 12.798 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.598 -4.180 13.005 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.919 -5.981 10.550 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.432 -5.460 11.319 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.405 -4.146 9.134 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.554 -3.280 10.397 1.00 0.00 H new ATOM 802 N LEU A 176 8.669 -4.847 9.991 1.00 0.00 N ATOM 803 CA LEU A 176 9.809 -5.620 9.525 1.00 0.00 C ATOM 804 C LEU A 176 10.983 -4.698 9.251 1.00 0.00 C ATOM 805 O LEU A 176 12.100 -4.989 9.659 1.00 0.00 O ATOM 806 CB LEU A 176 9.468 -6.337 8.228 1.00 0.00 C ATOM 807 CG LEU A 176 8.182 -7.152 8.306 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.006 -7.831 6.954 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.268 -8.193 9.413 1.00 0.00 C ATOM 0 H LEU A 176 8.012 -4.575 9.260 1.00 0.00 H new ATOM 0 HA LEU A 176 10.064 -6.344 10.299 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.375 -5.602 7.429 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.292 -6.998 7.959 1.00 0.00 H new ATOM 0 HG LEU A 176 7.333 -6.508 8.535 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.094 -8.428 6.963 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.936 -7.074 6.173 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.861 -8.477 6.757 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.339 -8.762 9.450 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.100 -8.868 9.214 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.426 -7.695 10.369 1.00 0.00 H new ATOM 821 N LYS A 177 10.748 -3.580 8.559 1.00 0.00 N ATOM 822 CA LYS A 177 11.840 -2.684 8.223 1.00 0.00 C ATOM 823 C LYS A 177 12.520 -2.160 9.483 1.00 0.00 C ATOM 824 O LYS A 177 13.679 -1.762 9.438 1.00 0.00 O ATOM 825 CB LYS A 177 11.340 -1.554 7.329 1.00 0.00 C ATOM 826 CG LYS A 177 10.584 -0.490 8.102 1.00 0.00 C ATOM 827 CD LYS A 177 10.200 0.652 7.164 1.00 0.00 C ATOM 828 CE LYS A 177 11.423 1.385 6.624 1.00 0.00 C ATOM 829 NZ LYS A 177 12.191 1.998 7.717 1.00 0.00 N ATOM 0 H LYS A 177 9.829 -3.284 8.230 1.00 0.00 H new ATOM 0 HA LYS A 177 12.593 -3.239 7.663 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.188 -1.095 6.821 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.691 -1.967 6.557 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.689 -0.920 8.552 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.201 -0.112 8.917 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.618 0.257 6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.560 1.357 7.695 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.057 0.688 6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.109 2.154 5.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.425 2.980 7.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.623 1.988 8.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 13.068 1.461 7.869 1.00 0.00 H new ATOM 843 N ALA A 178 11.807 -2.166 10.603 1.00 0.00 N ATOM 844 CA ALA A 178 12.354 -1.719 11.863 1.00 0.00 C ATOM 845 C ALA A 178 13.463 -2.648 12.363 1.00 0.00 C ATOM 846 O ALA A 178 14.171 -2.329 13.319 1.00 0.00 O ATOM 847 CB ALA A 178 11.223 -1.737 12.884 1.00 0.00 C ATOM 0 H ALA A 178 10.838 -2.481 10.656 1.00 0.00 H new ATOM 0 HA ALA A 178 12.779 -0.724 11.730 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.600 -1.404 13.851 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.426 -1.069 12.556 1.00 0.00 H new ATOM 0 HB3 ALA A 178 10.832 -2.750 12.976 1.00 0.00 H new ATOM 853 N GLN A 179 13.602 -3.800 11.708 1.00 0.00 N ATOM 854 CA GLN A 179 14.544 -4.845 12.073 1.00 0.00 C ATOM 855 C GLN A 179 15.161 -5.488 10.824 1.00 0.00 C ATOM 856 O GLN A 179 15.924 -6.447 10.938 1.00 0.00 O ATOM 857 CB GLN A 179 13.817 -5.892 12.928 1.00 0.00 C ATOM 858 CG GLN A 179 12.599 -6.439 12.168 1.00 0.00 C ATOM 859 CD GLN A 179 11.803 -7.477 12.949 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.315 -8.145 13.845 1.00 0.00 O ATOM 861 NE2 GLN A 179 10.526 -7.616 12.601 1.00 0.00 N ATOM 0 H GLN A 179 13.044 -4.034 10.886 1.00 0.00 H new ATOM 0 HA GLN A 179 15.361 -4.411 12.650 1.00 0.00 H new ATOM 0 HB2 GLN A 179 14.497 -6.707 13.176 1.00 0.00 H new ATOM 0 HB3 GLN A 179 13.498 -5.446 13.870 1.00 0.00 H new ATOM 0 HG2 GLN A 179 11.941 -5.609 11.909 1.00 0.00 H new ATOM 0 HG3 GLN A 179 12.936 -6.883 11.231 1.00 0.00 H new ATOM 0 HE21 GLN A 179 10.136 -7.044 11.852 1.00 0.00 H new ATOM 0 HE22 GLN A 179 9.937 -8.295 13.083 1.00 0.00 H new ATOM 870 N GLN A 180 14.835 -4.970 9.633 1.00 0.00 N ATOM 871 CA GLN A 180 15.318 -5.538 8.384 1.00 0.00 C ATOM 872 C GLN A 180 15.725 -4.448 7.388 1.00 0.00 C ATOM 873 O GLN A 180 16.387 -4.734 6.396 1.00 0.00 O ATOM 874 CB GLN A 180 14.210 -6.459 7.850 1.00 0.00 C ATOM 875 CG GLN A 180 13.586 -6.039 6.529 1.00 0.00 C ATOM 876 CD GLN A 180 14.436 -6.421 5.325 1.00 0.00 C ATOM 877 OE1 GLN A 180 15.373 -7.208 5.435 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.109 -5.861 4.163 1.00 0.00 N ATOM 0 H GLN A 180 14.235 -4.154 9.516 1.00 0.00 H new ATOM 0 HA GLN A 180 16.227 -6.118 8.545 1.00 0.00 H new ATOM 0 HB2 GLN A 180 14.620 -7.462 7.735 1.00 0.00 H new ATOM 0 HB3 GLN A 180 13.422 -6.522 8.600 1.00 0.00 H new ATOM 0 HG2 GLN A 180 12.603 -6.500 6.434 1.00 0.00 H new ATOM 0 HG3 GLN A 180 13.433 -4.960 6.532 1.00 0.00 H new ATOM 0 HE21 GLN A 180 13.324 -5.212 4.113 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.644 -6.081 3.323 1.00 0.00 H new ATOM 887 N GLY A 181 15.338 -3.196 7.645 1.00 0.00 N ATOM 888 CA GLY A 181 15.714 -2.076 6.790 1.00 0.00 C ATOM 889 C GLY A 181 15.349 -0.730 7.400 1.00 0.00 C ATOM 890 O GLY A 181 14.482 -0.039 6.866 1.00 0.00 O ATOM 0 H GLY A 181 14.761 -2.935 8.445 1.00 0.00 H new ATOM 0 HA2 GLY A 181 16.788 -2.108 6.605 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.221 -2.179 5.823 1.00 0.00 H new