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 146:sc= 0.234 USER MOD Set 1.2: A 164 CYS SG : rot -65:sc= 1.23 USER MOD Set 1.3: A 166 SER OG : rot 116:sc= 1.41 USER MOD Set 1.4: A 168 SER OG : rot 75:sc= 0.141 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -2.08 K(o=-0.41,f=-8.7!) USER MOD Set 1.6: A 174 CYS SG : rot 106:sc= -1.35! USER MOD Set 2.1: A 139 CYS SG : rot 148:sc= 0.752 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.472 K(o=0.57,f=-0.53) USER MOD Set 2.3: A 142 CYS SG : rot -62:sc= 0.889 USER MOD Set 2.4: A 147 HIS : no HD1:sc= 0.00315 K(o=0.57,f=-5.7!) USER MOD Set 2.5: A 152 CYS SG : rot 117:sc= -1.55! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0198 X(o=-0.02,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= -0.0212 X(o=-0.021,f=-0.14) USER MOD Single : A 165 GLN : amide:sc= -1.28 X(o=-1.3,f=-1.2) USER MOD Single : A 170 MET CE :methyl 163:sc= -0.755 (180deg=-1.71!) USER MOD Single : A 173 SER OG : rot -43:sc= 0.476 USER MOD Single : A 177 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0945) USER MOD Single : A 179 GLN : amide:sc= -0.435 K(o=-0.43,f=-2.8) USER MOD Single : A 180 GLN : amide:sc= -0.0029 X(o=-0.0029,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.044 3.260 -8.919 1.00 0.00 N ATOM 258 CA CYS A 139 -0.351 3.667 -8.923 1.00 0.00 C ATOM 259 C CYS A 139 -0.942 3.459 -7.531 1.00 0.00 C ATOM 260 O CYS A 139 -1.066 2.329 -7.052 1.00 0.00 O ATOM 261 CB CYS A 139 -1.083 2.873 -10.017 1.00 0.00 C ATOM 262 SG CYS A 139 -2.874 2.907 -9.781 1.00 0.00 S ATOM 0 HA CYS A 139 -0.461 4.727 -9.154 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.837 3.288 -10.994 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.735 1.840 -10.012 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.465 2.859 -10.938 1.00 0.00 H new ATOM 267 N TYR A 140 -1.307 4.567 -6.883 1.00 0.00 N ATOM 268 CA TYR A 140 -1.886 4.570 -5.548 1.00 0.00 C ATOM 269 C TYR A 140 -3.240 3.862 -5.512 1.00 0.00 C ATOM 270 O TYR A 140 -3.873 3.822 -4.458 1.00 0.00 O ATOM 271 CB TYR A 140 -2.053 6.015 -5.056 1.00 0.00 C ATOM 272 CG TYR A 140 -0.797 6.830 -4.833 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.461 6.223 -4.711 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.908 8.230 -4.744 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.594 7.006 -4.473 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.226 9.016 -4.512 1.00 0.00 C ATOM 277 CZ TYR A 140 1.486 8.406 -4.362 1.00 0.00 C ATOM 278 OH TYR A 140 2.591 9.160 -4.104 1.00 0.00 O ATOM 0 H TYR A 140 -1.205 5.500 -7.282 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.205 4.027 -4.893 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.674 6.546 -5.778 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.607 5.988 -4.118 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.554 5.151 -4.801 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.874 8.700 -4.855 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.560 6.534 -4.373 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.135 10.090 -4.448 1.00 0.00 H new ATOM 0 HH TYR A 140 2.339 10.106 -4.061 1.00 0.00 H new ATOM 288 N ASN A 141 -3.696 3.308 -6.640 1.00 0.00 N ATOM 289 CA ASN A 141 -5.014 2.703 -6.737 1.00 0.00 C ATOM 290 C ASN A 141 -4.964 1.212 -7.066 1.00 0.00 C ATOM 291 O ASN A 141 -5.866 0.488 -6.649 1.00 0.00 O ATOM 292 CB ASN A 141 -5.802 3.456 -7.808 1.00 0.00 C ATOM 293 CG ASN A 141 -7.255 3.009 -7.898 1.00 0.00 C ATOM 294 OD1 ASN A 141 -8.126 3.582 -7.258 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.528 1.981 -8.693 1.00 0.00 N ATOM 0 H ASN A 141 -3.158 3.270 -7.506 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.499 2.780 -5.764 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.768 4.524 -7.593 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.322 3.310 -8.775 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.488 1.647 -8.784 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.778 1.525 -9.213 1.00 0.00 H new ATOM 302 N CYS A 142 -3.949 0.743 -7.804 1.00 0.00 N ATOM 303 CA CYS A 142 -3.827 -0.675 -8.121 1.00 0.00 C ATOM 304 C CYS A 142 -2.479 -1.241 -7.709 1.00 0.00 C ATOM 305 O CYS A 142 -2.391 -2.348 -7.182 1.00 0.00 O ATOM 306 CB CYS A 142 -4.118 -0.891 -9.604 1.00 0.00 C ATOM 307 SG CYS A 142 -2.730 -0.416 -10.652 1.00 0.00 S ATOM 0 H CYS A 142 -3.206 1.327 -8.189 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.565 -1.227 -7.540 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -4.357 -1.941 -9.776 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.998 -0.313 -9.887 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.492 0.854 -10.508 1.00 0.00 H new ATOM 312 N GLY A 143 -1.429 -0.457 -7.965 1.00 0.00 N ATOM 313 CA GLY A 143 -0.060 -0.870 -7.712 1.00 0.00 C ATOM 314 C GLY A 143 0.686 -1.096 -9.027 1.00 0.00 C ATOM 315 O GLY A 143 1.696 -1.792 -9.042 1.00 0.00 O ATOM 0 H GLY A 143 -1.512 0.482 -8.354 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.452 -0.109 -7.123 1.00 0.00 H new ATOM 0 HA3 GLY A 143 -0.054 -1.787 -7.122 1.00 0.00 H new ATOM 319 N GLY A 144 0.198 -0.513 -10.125 1.00 0.00 N ATOM 320 CA GLY A 144 0.850 -0.580 -11.426 1.00 0.00 C ATOM 321 C GLY A 144 1.891 0.526 -11.563 1.00 0.00 C ATOM 322 O GLY A 144 1.887 1.486 -10.800 1.00 0.00 O ATOM 0 H GLY A 144 -0.670 0.023 -10.131 1.00 0.00 H new ATOM 0 HA2 GLY A 144 1.326 -1.552 -11.550 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.106 -0.486 -12.217 1.00 0.00 H new ATOM 326 N LEU A 145 2.793 0.400 -12.537 1.00 0.00 N ATOM 327 CA LEU A 145 3.926 1.306 -12.678 1.00 0.00 C ATOM 328 C LEU A 145 3.865 2.070 -13.990 1.00 0.00 C ATOM 329 O LEU A 145 4.549 3.078 -14.168 1.00 0.00 O ATOM 330 CB LEU A 145 5.259 0.552 -12.619 1.00 0.00 C ATOM 331 CG LEU A 145 5.157 -0.947 -12.905 1.00 0.00 C ATOM 332 CD1 LEU A 145 6.532 -1.478 -13.279 1.00 0.00 C ATOM 333 CD2 LEU A 145 4.699 -1.681 -11.647 1.00 0.00 C ATOM 0 H LEU A 145 2.756 -0.332 -13.247 1.00 0.00 H new ATOM 0 HA LEU A 145 3.866 2.005 -11.844 1.00 0.00 H new ATOM 0 HB2 LEU A 145 5.946 0.999 -13.337 1.00 0.00 H new ATOM 0 HB3 LEU A 145 5.696 0.691 -11.630 1.00 0.00 H new ATOM 0 HG LEU A 145 4.446 -1.106 -13.716 1.00 0.00 H new ATOM 0 HD11 LEU A 145 6.466 -2.546 -13.484 1.00 0.00 H new ATOM 0 HD12 LEU A 145 6.893 -0.960 -14.167 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.224 -1.309 -12.454 1.00 0.00 H new ATOM 0 HD21 LEU A 145 4.627 -2.749 -11.854 1.00 0.00 H new ATOM 0 HD22 LEU A 145 5.419 -1.514 -10.846 1.00 0.00 H new ATOM 0 HD23 LEU A 145 3.723 -1.305 -11.341 1.00 0.00 H new ATOM 345 N ASP A 146 3.043 1.586 -14.915 1.00 0.00 N ATOM 346 CA ASP A 146 2.897 2.199 -16.225 1.00 0.00 C ATOM 347 C ASP A 146 1.896 3.364 -16.178 1.00 0.00 C ATOM 348 O ASP A 146 1.629 3.994 -17.205 1.00 0.00 O ATOM 349 CB ASP A 146 2.458 1.096 -17.185 1.00 0.00 C ATOM 350 CG ASP A 146 2.206 1.612 -18.592 1.00 0.00 C ATOM 351 OD1 ASP A 146 3.194 2.026 -19.239 1.00 0.00 O ATOM 352 OD2 ASP A 146 1.025 1.585 -19.007 1.00 0.00 O ATOM 0 H ASP A 146 2.462 0.760 -14.776 1.00 0.00 H new ATOM 0 HA ASP A 146 3.838 2.632 -16.565 1.00 0.00 H new ATOM 0 HB2 ASP A 146 3.224 0.322 -17.218 1.00 0.00 H new ATOM 0 HB3 ASP A 146 1.549 0.629 -16.805 1.00 0.00 H new ATOM 357 N HIS A 147 1.338 3.660 -15.005 1.00 0.00 N ATOM 358 CA HIS A 147 0.321 4.690 -14.852 1.00 0.00 C ATOM 359 C HIS A 147 0.230 5.147 -13.395 1.00 0.00 C ATOM 360 O HIS A 147 1.054 4.761 -12.561 1.00 0.00 O ATOM 361 CB HIS A 147 -1.017 4.117 -15.324 1.00 0.00 C ATOM 362 CG HIS A 147 -1.477 2.936 -14.513 1.00 0.00 C ATOM 363 ND1 HIS A 147 -1.108 1.622 -14.693 1.00 0.00 N ATOM 364 CD2 HIS A 147 -2.336 2.970 -13.452 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.713 0.889 -13.744 1.00 0.00 C ATOM 366 NE2 HIS A 147 -2.493 1.668 -12.965 1.00 0.00 N ATOM 0 H HIS A 147 1.582 3.189 -14.134 1.00 0.00 H new ATOM 0 HA HIS A 147 0.583 5.562 -15.452 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -1.776 4.898 -15.278 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -0.929 3.819 -16.369 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.814 3.854 -13.055 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -1.592 -0.177 -13.621 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -3.076 1.369 -12.183 1.00 0.00 H new ATOM 374 N HIS A 148 -0.780 5.965 -13.083 1.00 0.00 N ATOM 375 CA HIS A 148 -1.037 6.451 -11.734 1.00 0.00 C ATOM 376 C HIS A 148 -2.500 6.226 -11.350 1.00 0.00 C ATOM 377 O HIS A 148 -3.323 5.893 -12.197 1.00 0.00 O ATOM 378 CB HIS A 148 -0.687 7.941 -11.639 1.00 0.00 C ATOM 379 CG HIS A 148 0.785 8.225 -11.747 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.364 9.177 -12.588 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.766 7.600 -11.035 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.684 9.098 -12.359 1.00 0.00 C ATOM 383 NE2 HIS A 148 2.955 8.160 -11.434 1.00 0.00 N ATOM 0 H HIS A 148 -1.448 6.310 -13.773 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.410 5.894 -11.038 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -1.211 8.479 -12.429 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -1.055 8.331 -10.690 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.634 6.818 -10.302 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.429 9.706 -12.851 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.881 7.909 -11.089 1.00 0.00 H new ATOM 391 N ALA A 149 -2.831 6.414 -10.070 1.00 0.00 N ATOM 392 CA ALA A 149 -4.153 6.141 -9.523 1.00 0.00 C ATOM 393 C ALA A 149 -5.268 6.852 -10.267 1.00 0.00 C ATOM 394 O ALA A 149 -6.355 6.306 -10.417 1.00 0.00 O ATOM 395 CB ALA A 149 -4.144 6.558 -8.059 1.00 0.00 C ATOM 0 H ALA A 149 -2.172 6.767 -9.376 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.358 5.076 -9.633 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -5.123 6.366 -7.620 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.387 5.986 -7.522 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.916 7.621 -7.985 1.00 0.00 H new ATOM 401 N LYS A 150 -5.005 8.075 -10.734 1.00 0.00 N ATOM 402 CA LYS A 150 -5.969 8.866 -11.487 1.00 0.00 C ATOM 403 C LYS A 150 -6.181 8.315 -12.888 1.00 0.00 C ATOM 404 O LYS A 150 -7.182 8.620 -13.537 1.00 0.00 O ATOM 405 CB LYS A 150 -5.459 10.302 -11.538 1.00 0.00 C ATOM 406 CG LYS A 150 -4.048 10.385 -12.137 1.00 0.00 C ATOM 407 CD LYS A 150 -3.354 11.672 -11.703 1.00 0.00 C ATOM 408 CE LYS A 150 -3.112 11.637 -10.196 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.577 12.925 -9.722 1.00 0.00 N ATOM 0 H LYS A 150 -4.109 8.543 -10.597 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.939 8.825 -10.991 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -6.142 10.909 -12.132 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.452 10.721 -10.532 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.461 9.524 -11.818 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -4.106 10.346 -13.225 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.407 11.783 -12.232 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.968 12.534 -11.964 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -4.045 11.413 -9.678 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.413 10.836 -9.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.420 12.879 -8.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.676 13.124 -10.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.257 13.683 -9.934 1.00 0.00 H new ATOM 423 N GLU A 151 -5.237 7.498 -13.354 1.00 0.00 N ATOM 424 CA GLU A 151 -5.313 6.866 -14.666 1.00 0.00 C ATOM 425 C GLU A 151 -5.758 5.410 -14.559 1.00 0.00 C ATOM 426 O GLU A 151 -6.018 4.769 -15.579 1.00 0.00 O ATOM 427 CB GLU A 151 -3.939 6.903 -15.330 1.00 0.00 C ATOM 428 CG GLU A 151 -3.291 8.281 -15.227 1.00 0.00 C ATOM 429 CD GLU A 151 -2.048 8.352 -16.098 1.00 0.00 C ATOM 430 OE1 GLU A 151 -1.050 7.682 -15.740 1.00 0.00 O ATOM 431 OE2 GLU A 151 -2.090 9.077 -17.118 1.00 0.00 O ATOM 0 H GLU A 151 -4.397 7.257 -12.829 1.00 0.00 H new ATOM 0 HA GLU A 151 -6.045 7.416 -15.258 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -3.291 6.162 -14.863 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -4.036 6.626 -16.380 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -4.002 9.048 -15.535 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -3.028 8.489 -14.190 1.00 0.00 H new ATOM 438 N CYS A 152 -5.846 4.890 -13.334 1.00 0.00 N ATOM 439 CA CYS A 152 -6.202 3.512 -13.072 1.00 0.00 C ATOM 440 C CYS A 152 -7.585 3.169 -13.617 1.00 0.00 C ATOM 441 O CYS A 152 -8.378 4.054 -13.939 1.00 0.00 O ATOM 442 CB CYS A 152 -6.083 3.239 -11.577 1.00 0.00 C ATOM 443 SG CYS A 152 -5.683 1.490 -11.362 1.00 0.00 S ATOM 0 H CYS A 152 -5.667 5.431 -12.488 1.00 0.00 H new ATOM 0 HA CYS A 152 -5.507 2.858 -13.600 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.307 3.865 -11.135 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -7.016 3.482 -11.069 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.513 1.378 -10.807 1.00 0.00 H new ATOM 570 N LYS A 160 -0.911 -1.586 -0.195 1.00 0.00 N ATOM 571 CA LYS A 160 -0.231 -2.433 0.779 1.00 0.00 C ATOM 572 C LYS A 160 1.126 -1.854 1.159 1.00 0.00 C ATOM 573 O LYS A 160 1.689 -1.028 0.440 1.00 0.00 O ATOM 574 CB LYS A 160 -0.012 -3.821 0.174 1.00 0.00 C ATOM 575 CG LYS A 160 -1.319 -4.557 -0.101 1.00 0.00 C ATOM 576 CD LYS A 160 -1.141 -5.607 -1.191 1.00 0.00 C ATOM 577 CE LYS A 160 -2.122 -5.280 -2.320 1.00 0.00 C ATOM 578 NZ LYS A 160 -1.980 -6.241 -3.421 1.00 0.00 N ATOM 0 HA LYS A 160 -0.854 -2.492 1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.547 -3.723 -0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.599 -4.416 0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.670 -5.035 0.814 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.085 -3.843 -0.402 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.116 -5.602 -1.562 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.332 -6.605 -0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.143 -5.302 -1.940 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -1.940 -4.270 -2.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -2.653 -6.004 -4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.010 -6.200 -3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.176 -7.201 -3.072 1.00 0.00 H new ATOM 592 N CYS A 161 1.640 -2.306 2.304 1.00 0.00 N ATOM 593 CA CYS A 161 2.985 -2.011 2.749 1.00 0.00 C ATOM 594 C CYS A 161 3.982 -2.429 1.662 1.00 0.00 C ATOM 595 O CYS A 161 4.005 -3.585 1.246 1.00 0.00 O ATOM 596 CB CYS A 161 3.193 -2.754 4.074 1.00 0.00 C ATOM 597 SG CYS A 161 4.876 -2.563 4.696 1.00 0.00 S ATOM 0 H CYS A 161 1.118 -2.896 2.952 1.00 0.00 H new ATOM 0 HA CYS A 161 3.144 -0.946 2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.487 -2.379 4.815 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.976 -3.813 3.934 1.00 0.00 H new ATOM 0 HG CYS A 161 4.858 -2.539 5.996 1.00 0.00 H new ATOM 602 N HIS A 162 4.810 -1.487 1.203 1.00 0.00 N ATOM 603 CA HIS A 162 5.856 -1.712 0.214 1.00 0.00 C ATOM 604 C HIS A 162 6.943 -2.633 0.772 1.00 0.00 C ATOM 605 O HIS A 162 7.988 -2.808 0.152 1.00 0.00 O ATOM 606 CB HIS A 162 6.489 -0.369 -0.165 1.00 0.00 C ATOM 607 CG HIS A 162 5.672 0.464 -1.119 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.848 -0.028 -2.132 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.645 1.831 -1.154 1.00 0.00 C ATOM 610 CE1 HIS A 162 4.367 1.054 -2.762 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.824 2.182 -2.197 1.00 0.00 N ATOM 0 H HIS A 162 4.766 -0.519 1.522 1.00 0.00 H new ATOM 0 HA HIS A 162 5.410 -2.184 -0.662 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.659 0.207 0.745 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.466 -0.556 -0.612 1.00 0.00 H new ATOM 0 HD2 HIS A 162 6.168 2.504 -0.490 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.700 1.022 -3.611 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.601 3.133 -2.491 1.00 0.00 H new ATOM 619 N PHE A 163 6.711 -3.224 1.944 1.00 0.00 N ATOM 620 CA PHE A 163 7.753 -3.925 2.665 1.00 0.00 C ATOM 621 C PHE A 163 7.320 -5.307 3.135 1.00 0.00 C ATOM 622 O PHE A 163 8.123 -6.237 3.123 1.00 0.00 O ATOM 623 CB PHE A 163 8.057 -3.055 3.866 1.00 0.00 C ATOM 624 CG PHE A 163 9.444 -3.191 4.417 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.747 -4.243 5.289 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.422 -2.252 4.055 1.00 0.00 C ATOM 627 CE1 PHE A 163 11.044 -4.339 5.810 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.708 -2.341 4.588 1.00 0.00 C ATOM 629 CZ PHE A 163 12.020 -3.388 5.460 1.00 0.00 C ATOM 0 H PHE A 163 5.803 -3.226 2.409 1.00 0.00 H new ATOM 0 HA PHE A 163 8.614 -4.087 2.017 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.893 -2.013 3.591 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.344 -3.292 4.656 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.993 -4.969 5.556 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.179 -1.459 3.363 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.295 -5.146 6.483 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.457 -1.607 4.329 1.00 0.00 H new ATOM 0 HZ PHE A 163 13.017 -3.467 5.868 1.00 0.00 H new ATOM 639 N CYS A 164 6.056 -5.451 3.547 1.00 0.00 N ATOM 640 CA CYS A 164 5.522 -6.734 3.978 1.00 0.00 C ATOM 641 C CYS A 164 4.166 -7.016 3.326 1.00 0.00 C ATOM 642 O CYS A 164 3.505 -8.004 3.649 1.00 0.00 O ATOM 643 CB CYS A 164 5.396 -6.709 5.490 1.00 0.00 C ATOM 644 SG CYS A 164 4.039 -5.606 5.902 1.00 0.00 S ATOM 0 H CYS A 164 5.384 -4.684 3.589 1.00 0.00 H new ATOM 0 HA CYS A 164 6.196 -7.534 3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.206 -7.711 5.875 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.323 -6.363 5.946 1.00 0.00 H new ATOM 0 HG CYS A 164 4.339 -4.394 5.538 1.00 0.00 H new ATOM 649 N GLN A 165 3.762 -6.139 2.406 1.00 0.00 N ATOM 650 CA GLN A 165 2.504 -6.197 1.673 1.00 0.00 C ATOM 651 C GLN A 165 1.274 -6.242 2.581 1.00 0.00 C ATOM 652 O GLN A 165 0.213 -6.694 2.156 1.00 0.00 O ATOM 653 CB GLN A 165 2.527 -7.331 0.640 1.00 0.00 C ATOM 654 CG GLN A 165 3.551 -7.065 -0.468 1.00 0.00 C ATOM 655 CD GLN A 165 4.992 -7.148 0.026 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.480 -8.226 0.362 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.681 -6.014 0.082 1.00 0.00 N ATOM 0 H GLN A 165 4.331 -5.334 2.142 1.00 0.00 H new ATOM 0 HA GLN A 165 2.408 -5.258 1.128 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.764 -8.272 1.137 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.536 -7.444 0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 165 3.405 -7.787 -1.272 1.00 0.00 H new ATOM 0 HG3 GLN A 165 3.373 -6.076 -0.891 1.00 0.00 H new ATOM 0 HE21 GLN A 165 5.245 -5.138 -0.205 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.646 -6.019 0.412 1.00 0.00 H new ATOM 666 N SER A 166 1.394 -5.779 3.829 1.00 0.00 N ATOM 667 CA SER A 166 0.269 -5.721 4.751 1.00 0.00 C ATOM 668 C SER A 166 -0.490 -4.408 4.575 1.00 0.00 C ATOM 669 O SER A 166 0.066 -3.339 4.808 1.00 0.00 O ATOM 670 CB SER A 166 0.794 -5.808 6.177 1.00 0.00 C ATOM 671 OG SER A 166 1.491 -7.021 6.365 1.00 0.00 O ATOM 0 H SER A 166 2.271 -5.437 4.222 1.00 0.00 H new ATOM 0 HA SER A 166 -0.407 -6.552 4.546 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.454 -4.965 6.382 1.00 0.00 H new ATOM 0 HB3 SER A 166 -0.035 -5.743 6.882 1.00 0.00 H new ATOM 0 HG SER A 166 2.435 -6.831 6.549 1.00 0.00 H new ATOM 677 N ILE A 167 -1.757 -4.484 4.163 1.00 0.00 N ATOM 678 CA ILE A 167 -2.645 -3.324 4.069 1.00 0.00 C ATOM 679 C ILE A 167 -2.957 -2.731 5.438 1.00 0.00 C ATOM 680 O ILE A 167 -3.334 -1.564 5.532 1.00 0.00 O ATOM 681 CB ILE A 167 -3.960 -3.732 3.400 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.647 -4.851 4.191 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.657 -4.191 1.980 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.663 -5.610 3.343 1.00 0.00 C ATOM 0 H ILE A 167 -2.199 -5.360 3.883 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.129 -2.568 3.476 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.639 -2.880 3.377 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.895 -5.546 4.564 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.147 -4.426 5.061 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.584 -4.486 1.487 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.195 -3.375 1.425 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -2.976 -5.041 2.010 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.125 -6.393 3.944 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.431 -4.921 2.992 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.159 -6.059 2.487 1.00 0.00 H new ATOM 696 N SER A 168 -2.808 -3.534 6.490 1.00 0.00 N ATOM 697 CA SER A 168 -3.028 -3.121 7.868 1.00 0.00 C ATOM 698 C SER A 168 -2.301 -1.810 8.142 1.00 0.00 C ATOM 699 O SER A 168 -2.870 -0.894 8.734 1.00 0.00 O ATOM 700 CB SER A 168 -2.614 -4.242 8.813 1.00 0.00 C ATOM 701 OG SER A 168 -1.240 -4.523 8.683 1.00 0.00 O ATOM 0 H SER A 168 -2.525 -4.510 6.402 1.00 0.00 H new ATOM 0 HA SER A 168 -4.088 -2.933 8.041 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.836 -3.957 9.842 1.00 0.00 H new ATOM 0 HB3 SER A 168 -3.195 -5.139 8.598 1.00 0.00 H new ATOM 0 HG SER A 168 -0.719 -3.816 9.118 1.00 0.00 H new ATOM 707 N HIS A 169 -1.039 -1.730 7.718 1.00 0.00 N ATOM 708 CA HIS A 169 -0.207 -0.558 7.911 1.00 0.00 C ATOM 709 C HIS A 169 0.445 -0.171 6.588 1.00 0.00 C ATOM 710 O HIS A 169 0.021 -0.608 5.520 1.00 0.00 O ATOM 711 CB HIS A 169 0.835 -0.865 8.993 1.00 0.00 C ATOM 712 CG HIS A 169 1.683 -2.077 8.693 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.532 -3.328 9.244 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.747 -2.146 7.830 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.485 -4.124 8.724 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.263 -3.443 7.861 1.00 0.00 N ATOM 0 H HIS A 169 -0.568 -2.489 7.226 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.806 0.290 8.242 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.485 0.001 9.115 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.324 -1.016 9.944 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.123 -1.333 7.227 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.609 -5.169 8.966 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.063 -3.800 7.339 1.00 0.00 H new ATOM 724 N MET A 170 1.489 0.655 6.669 1.00 0.00 N ATOM 725 CA MET A 170 2.279 1.069 5.527 1.00 0.00 C ATOM 726 C MET A 170 3.736 0.830 5.870 1.00 0.00 C ATOM 727 O MET A 170 4.067 0.642 7.039 1.00 0.00 O ATOM 728 CB MET A 170 2.044 2.562 5.282 1.00 0.00 C ATOM 729 CG MET A 170 0.608 2.921 4.910 1.00 0.00 C ATOM 730 SD MET A 170 0.273 3.058 3.133 1.00 0.00 S ATOM 731 CE MET A 170 0.563 1.347 2.632 1.00 0.00 C ATOM 0 H MET A 170 1.809 1.058 7.550 1.00 0.00 H new ATOM 0 HA MET A 170 2.004 0.512 4.632 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.323 3.113 6.180 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.708 2.896 4.484 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.057 2.167 5.330 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.355 3.869 5.384 1.00 0.00 H new ATOM 0 HE1 MET A 170 0.121 1.175 1.651 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.636 1.159 2.584 1.00 0.00 H new ATOM 0 HE3 MET A 170 0.108 0.673 3.358 1.00 0.00 H new ATOM 741 N VAL A 171 4.629 0.833 4.874 1.00 0.00 N ATOM 742 CA VAL A 171 6.055 0.694 5.144 1.00 0.00 C ATOM 743 C VAL A 171 6.492 1.801 6.084 1.00 0.00 C ATOM 744 O VAL A 171 7.499 1.686 6.779 1.00 0.00 O ATOM 745 CB VAL A 171 6.857 0.756 3.848 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.873 2.185 3.328 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.304 0.347 4.075 1.00 0.00 C ATOM 0 H VAL A 171 4.389 0.929 3.887 1.00 0.00 H new ATOM 0 HA VAL A 171 6.239 -0.275 5.608 1.00 0.00 H new ATOM 0 HB VAL A 171 6.386 0.076 3.139 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.446 2.229 2.402 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.851 2.515 3.138 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.333 2.837 4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.850 0.401 3.133 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.763 1.020 4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.338 -0.674 4.456 1.00 0.00 H new ATOM 757 N ALA A 172 5.714 2.884 6.089 1.00 0.00 N ATOM 758 CA ALA A 172 5.955 4.014 6.949 1.00 0.00 C ATOM 759 C ALA A 172 5.862 3.629 8.421 1.00 0.00 C ATOM 760 O ALA A 172 6.191 4.416 9.306 1.00 0.00 O ATOM 761 CB ALA A 172 4.925 5.086 6.632 1.00 0.00 C ATOM 0 H ALA A 172 4.897 2.990 5.488 1.00 0.00 H new ATOM 0 HA ALA A 172 6.965 4.384 6.771 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.091 5.951 7.274 1.00 0.00 H new ATOM 0 HB2 ALA A 172 5.020 5.385 5.588 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.924 4.692 6.806 1.00 0.00 H new ATOM 767 N SER A 173 5.404 2.404 8.668 1.00 0.00 N ATOM 768 CA SER A 173 5.144 1.866 9.991 1.00 0.00 C ATOM 769 C SER A 173 5.458 0.374 10.064 1.00 0.00 C ATOM 770 O SER A 173 5.158 -0.264 11.071 1.00 0.00 O ATOM 771 CB SER A 173 3.660 2.075 10.288 1.00 0.00 C ATOM 772 OG SER A 173 3.367 1.812 11.636 1.00 0.00 O ATOM 0 H SER A 173 5.198 1.739 7.922 1.00 0.00 H new ATOM 0 HA SER A 173 5.779 2.375 10.716 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.379 3.100 10.046 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.064 1.422 9.650 1.00 0.00 H new ATOM 0 HG SER A 173 3.837 1.001 11.921 1.00 0.00 H new ATOM 778 N CYS A 174 6.056 -0.191 9.004 1.00 0.00 N ATOM 779 CA CYS A 174 6.235 -1.645 8.943 1.00 0.00 C ATOM 780 C CYS A 174 6.900 -2.169 10.221 1.00 0.00 C ATOM 781 O CYS A 174 7.908 -1.616 10.665 1.00 0.00 O ATOM 782 CB CYS A 174 7.039 -2.051 7.712 1.00 0.00 C ATOM 783 SG CYS A 174 6.798 -3.817 7.403 1.00 0.00 S ATOM 0 H CYS A 174 6.414 0.322 8.199 1.00 0.00 H new ATOM 0 HA CYS A 174 5.246 -2.097 8.863 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.720 -1.471 6.846 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.097 -1.837 7.866 1.00 0.00 H new ATOM 0 HG CYS A 174 6.010 -3.975 6.381 1.00 0.00 H new ATOM 788 N PRO A 175 6.357 -3.228 10.822 1.00 0.00 N ATOM 789 CA PRO A 175 6.912 -3.824 12.025 1.00 0.00 C ATOM 790 C PRO A 175 8.199 -4.570 11.703 1.00 0.00 C ATOM 791 O PRO A 175 8.963 -4.907 12.607 1.00 0.00 O ATOM 792 CB PRO A 175 5.839 -4.802 12.508 1.00 0.00 C ATOM 793 CG PRO A 175 5.153 -5.229 11.211 1.00 0.00 C ATOM 794 CD PRO A 175 5.172 -3.947 10.391 1.00 0.00 C ATOM 0 HA PRO A 175 7.159 -3.076 12.778 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.275 -5.652 13.033 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.140 -4.327 13.196 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.691 -6.036 10.714 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.137 -5.583 11.387 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.212 -4.165 9.324 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.271 -3.358 10.563 1.00 0.00 H new ATOM 802 N LEU A 176 8.447 -4.838 10.416 1.00 0.00 N ATOM 803 CA LEU A 176 9.636 -5.553 10.014 1.00 0.00 C ATOM 804 C LEU A 176 10.807 -4.593 9.933 1.00 0.00 C ATOM 805 O LEU A 176 11.812 -4.794 10.611 1.00 0.00 O ATOM 806 CB LEU A 176 9.412 -6.190 8.644 1.00 0.00 C ATOM 807 CG LEU A 176 8.160 -7.062 8.595 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.097 -7.709 7.217 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.222 -8.136 9.668 1.00 0.00 C ATOM 0 H LEU A 176 7.835 -4.566 9.647 1.00 0.00 H new ATOM 0 HA LEU A 176 9.852 -6.329 10.748 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.332 -5.405 7.892 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.281 -6.794 8.383 1.00 0.00 H new ATOM 0 HG LEU A 176 7.272 -6.455 8.775 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.211 -8.340 7.151 1.00 0.00 H new ATOM 0 HD12 LEU A 176 8.048 -6.933 6.453 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.988 -8.317 7.060 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.323 -8.750 9.621 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.098 -8.763 9.505 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.290 -7.666 10.649 1.00 0.00 H new ATOM 821 N LYS A 177 10.682 -3.553 9.108 1.00 0.00 N ATOM 822 CA LYS A 177 11.779 -2.630 8.833 1.00 0.00 C ATOM 823 C LYS A 177 12.349 -2.045 10.118 1.00 0.00 C ATOM 824 O LYS A 177 13.470 -1.551 10.116 1.00 0.00 O ATOM 825 CB LYS A 177 11.306 -1.520 7.898 1.00 0.00 C ATOM 826 CG LYS A 177 10.497 -0.478 8.653 1.00 0.00 C ATOM 827 CD LYS A 177 10.137 0.685 7.733 1.00 0.00 C ATOM 828 CE LYS A 177 11.355 1.537 7.369 1.00 0.00 C ATOM 829 NZ LYS A 177 11.859 2.298 8.526 1.00 0.00 N ATOM 0 H LYS A 177 9.819 -3.329 8.613 1.00 0.00 H new ATOM 0 HA LYS A 177 12.578 -3.187 8.345 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.167 -1.046 7.427 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.700 -1.947 7.099 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.588 -0.931 9.050 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.069 -0.112 9.506 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.683 0.297 6.821 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.390 1.312 8.219 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.147 0.893 6.985 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.089 2.227 6.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.570 2.986 8.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.071 2.801 8.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.292 1.645 9.209 1.00 0.00 H new ATOM 843 N ALA A 178 11.579 -2.101 11.210 1.00 0.00 N ATOM 844 CA ALA A 178 12.027 -1.625 12.497 1.00 0.00 C ATOM 845 C ALA A 178 13.312 -2.337 12.932 1.00 0.00 C ATOM 846 O ALA A 178 14.012 -1.857 13.823 1.00 0.00 O ATOM 847 CB ALA A 178 10.924 -1.884 13.514 1.00 0.00 C ATOM 0 H ALA A 178 10.632 -2.479 11.213 1.00 0.00 H new ATOM 0 HA ALA A 178 12.244 -0.559 12.430 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.243 -1.531 14.495 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.020 -1.354 13.214 1.00 0.00 H new ATOM 0 HB3 ALA A 178 10.718 -2.953 13.563 1.00 0.00 H new ATOM 853 N GLN A 179 13.607 -3.472 12.298 1.00 0.00 N ATOM 854 CA GLN A 179 14.802 -4.249 12.552 1.00 0.00 C ATOM 855 C GLN A 179 15.405 -4.822 11.261 1.00 0.00 C ATOM 856 O GLN A 179 16.404 -5.534 11.325 1.00 0.00 O ATOM 857 CB GLN A 179 14.511 -5.315 13.619 1.00 0.00 C ATOM 858 CG GLN A 179 13.181 -6.060 13.462 1.00 0.00 C ATOM 859 CD GLN A 179 13.154 -7.054 12.312 1.00 0.00 C ATOM 860 OE1 GLN A 179 14.191 -7.420 11.760 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.961 -7.507 11.929 1.00 0.00 N ATOM 0 H GLN A 179 13.005 -3.878 11.581 1.00 0.00 H new ATOM 0 HA GLN A 179 15.574 -3.591 12.951 1.00 0.00 H new ATOM 0 HB2 GLN A 179 15.320 -6.045 13.608 1.00 0.00 H new ATOM 0 HB3 GLN A 179 14.526 -4.837 14.599 1.00 0.00 H new ATOM 0 HG2 GLN A 179 12.962 -6.589 14.390 1.00 0.00 H new ATOM 0 HG3 GLN A 179 12.384 -5.331 13.316 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.117 -7.187 12.404 1.00 0.00 H new ATOM 0 HE22 GLN A 179 11.891 -8.174 11.161 1.00 0.00 H new ATOM 870 N GLN A 180 14.816 -4.524 10.092 1.00 0.00 N ATOM 871 CA GLN A 180 15.426 -4.884 8.813 1.00 0.00 C ATOM 872 C GLN A 180 16.056 -3.666 8.139 1.00 0.00 C ATOM 873 O GLN A 180 16.935 -3.816 7.294 1.00 0.00 O ATOM 874 CB GLN A 180 14.408 -5.469 7.827 1.00 0.00 C ATOM 875 CG GLN A 180 13.401 -6.426 8.440 1.00 0.00 C ATOM 876 CD GLN A 180 12.891 -7.441 7.420 1.00 0.00 C ATOM 877 OE1 GLN A 180 12.689 -7.116 6.251 1.00 0.00 O ATOM 878 NE2 GLN A 180 12.676 -8.677 7.851 1.00 0.00 N ATOM 0 H GLN A 180 13.923 -4.037 10.011 1.00 0.00 H new ATOM 0 HA GLN A 180 16.182 -5.632 9.050 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.867 -4.648 7.356 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.948 -5.990 7.036 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.861 -6.951 9.277 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.560 -5.861 8.842 1.00 0.00 H new ATOM 0 HE21 GLN A 180 12.853 -8.915 8.827 1.00 0.00 H new ATOM 0 HE22 GLN A 180 12.333 -9.389 7.206 1.00 0.00 H new ATOM 887 N GLY A 181 15.612 -2.462 8.513 1.00 0.00 N ATOM 888 CA GLY A 181 16.091 -1.230 7.907 1.00 0.00 C ATOM 889 C GLY A 181 15.298 -0.019 8.411 1.00 0.00 C ATOM 890 O GLY A 181 14.421 0.476 7.706 1.00 0.00 O ATOM 0 H GLY A 181 14.913 -2.321 9.242 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.148 -1.096 8.136 1.00 0.00 H new ATOM 0 HA3 GLY A 181 16.006 -1.298 6.822 1.00 0.00 H new