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 138:sc= -0.167! USER MOD Set 1.2: A 164 CYS SG : rot -63:sc= 1.12 USER MOD Set 1.3: A 166 SER OG : rot 113:sc= 1.24 USER MOD Set 1.4: A 169 HIS : no HD1:sc= -3.04 K(o=-2,f=-10!) USER MOD Set 1.5: A 174 CYS SG : rot 102:sc= -1.2 USER MOD Set 2.1: A 139 CYS SG : rot 145:sc= 0.884 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.321 K(o=1.4,f=0.53) USER MOD Set 2.3: A 142 CYS SG : rot -62:sc= 1.41 USER MOD Set 2.4: A 147 HIS : no HD1:sc= 0.285 K(o=1.4,f=-7.1!) USER MOD Set 2.5: A 152 CYS SG : rot 114:sc= -1.46! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0333 X(o=-0.033,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 X(o=0,f=-0.046) USER MOD Single : A 165 GLN : amide:sc= -1.26 X(o=-1.3,f=-1.2) USER MOD Single : A 168 SER OG : rot 180:sc= 0 USER MOD Single : A 170 MET CE :methyl 159:sc= -0.742 (180deg=-1.76!) USER MOD Single : A 173 SER OG : rot -49:sc= 0.0242 USER MOD Single : A 177 LYS NZ :NH3+ -164:sc= -0.0154 (180deg=-0.249) USER MOD Single : A 179 GLN : amide:sc= -0.654 K(o=-0.65,f=-2.7!) USER MOD Single : A 180 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 0.932 3.774 -9.567 1.00 0.00 N ATOM 258 CA CYS A 139 -0.508 3.986 -9.556 1.00 0.00 C ATOM 259 C CYS A 139 -1.028 3.828 -8.133 1.00 0.00 C ATOM 260 O CYS A 139 -1.075 2.724 -7.591 1.00 0.00 O ATOM 261 CB CYS A 139 -1.178 3.000 -10.527 1.00 0.00 C ATOM 262 SG CYS A 139 -2.965 2.917 -10.255 1.00 0.00 S ATOM 0 HA CYS A 139 -0.748 4.995 -9.890 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.979 3.306 -11.554 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.743 2.009 -10.400 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.570 2.752 -11.394 1.00 0.00 H new ATOM 267 N TYR A 140 -1.424 4.951 -7.529 1.00 0.00 N ATOM 268 CA TYR A 140 -1.941 4.980 -6.173 1.00 0.00 C ATOM 269 C TYR A 140 -3.317 4.314 -6.066 1.00 0.00 C ATOM 270 O TYR A 140 -3.985 4.462 -5.043 1.00 0.00 O ATOM 271 CB TYR A 140 -1.987 6.432 -5.698 1.00 0.00 C ATOM 272 CG TYR A 140 -0.627 6.976 -5.332 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.077 6.418 -4.251 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.069 8.029 -6.065 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.333 6.930 -3.892 1.00 0.00 C ATOM 276 CE2 TYR A 140 1.194 8.533 -5.719 1.00 0.00 C ATOM 277 CZ TYR A 140 1.887 8.004 -4.616 1.00 0.00 C ATOM 278 OH TYR A 140 3.084 8.538 -4.251 1.00 0.00 O ATOM 0 H TYR A 140 -1.392 5.867 -7.976 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.276 4.404 -5.529 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.421 7.052 -6.483 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.646 6.505 -4.833 1.00 0.00 H new ATOM 0 HD1 TYR A 140 -0.349 5.595 -3.697 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -0.610 8.454 -6.897 1.00 0.00 H new ATOM 0 HE1 TYR A 140 1.874 6.501 -3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 140 1.635 9.329 -6.301 1.00 0.00 H new ATOM 0 HH TYR A 140 3.315 9.269 -4.861 1.00 0.00 H new ATOM 288 N ASN A 141 -3.752 3.591 -7.105 1.00 0.00 N ATOM 289 CA ASN A 141 -5.040 2.922 -7.095 1.00 0.00 C ATOM 290 C ASN A 141 -4.889 1.404 -7.219 1.00 0.00 C ATOM 291 O ASN A 141 -5.718 0.675 -6.676 1.00 0.00 O ATOM 292 CB ASN A 141 -5.896 3.469 -8.233 1.00 0.00 C ATOM 293 CG ASN A 141 -7.320 2.950 -8.158 1.00 0.00 C ATOM 294 OD1 ASN A 141 -8.168 3.547 -7.504 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.597 1.839 -8.826 1.00 0.00 N ATOM 0 H ASN A 141 -3.220 3.459 -7.965 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.527 3.119 -6.140 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.902 4.558 -8.194 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.455 3.187 -9.189 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.541 1.454 -8.806 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.866 1.369 -9.360 1.00 0.00 H new ATOM 302 N CYS A 142 -3.859 0.918 -7.925 1.00 0.00 N ATOM 303 CA CYS A 142 -3.637 -0.509 -8.086 1.00 0.00 C ATOM 304 C CYS A 142 -2.231 -0.920 -7.673 1.00 0.00 C ATOM 305 O CYS A 142 -2.042 -1.980 -7.074 1.00 0.00 O ATOM 306 CB CYS A 142 -3.959 -0.902 -9.521 1.00 0.00 C ATOM 307 SG CYS A 142 -2.603 -0.477 -10.623 1.00 0.00 S ATOM 0 H CYS A 142 -3.167 1.504 -8.393 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.305 -1.051 -7.417 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -4.154 -1.973 -9.574 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.869 -0.396 -9.845 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.420 0.810 -10.609 1.00 0.00 H new ATOM 312 N GLY A 143 -1.248 -0.077 -8.003 1.00 0.00 N ATOM 313 CA GLY A 143 0.155 -0.337 -7.715 1.00 0.00 C ATOM 314 C GLY A 143 0.940 -0.621 -8.990 1.00 0.00 C ATOM 315 O GLY A 143 2.062 -1.113 -8.920 1.00 0.00 O ATOM 0 H GLY A 143 -1.410 0.810 -8.481 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.588 0.522 -7.203 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.238 -1.187 -7.038 1.00 0.00 H new ATOM 319 N GLY A 144 0.363 -0.314 -10.160 1.00 0.00 N ATOM 320 CA GLY A 144 1.026 -0.478 -11.445 1.00 0.00 C ATOM 321 C GLY A 144 1.923 0.709 -11.765 1.00 0.00 C ATOM 322 O GLY A 144 1.826 1.745 -11.120 1.00 0.00 O ATOM 0 H GLY A 144 -0.584 0.057 -10.233 1.00 0.00 H new ATOM 0 HA2 GLY A 144 1.620 -1.392 -11.435 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.278 -0.592 -12.230 1.00 0.00 H new ATOM 326 N LEU A 145 2.803 0.568 -12.759 1.00 0.00 N ATOM 327 CA LEU A 145 3.792 1.588 -13.074 1.00 0.00 C ATOM 328 C LEU A 145 3.573 2.148 -14.473 1.00 0.00 C ATOM 329 O LEU A 145 3.961 3.281 -14.757 1.00 0.00 O ATOM 330 CB LEU A 145 5.227 1.036 -12.982 1.00 0.00 C ATOM 331 CG LEU A 145 5.338 -0.484 -13.070 1.00 0.00 C ATOM 332 CD1 LEU A 145 6.753 -0.880 -13.482 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.036 -1.099 -11.706 1.00 0.00 C ATOM 0 H LEU A 145 2.846 -0.253 -13.362 1.00 0.00 H new ATOM 0 HA LEU A 145 3.668 2.381 -12.337 1.00 0.00 H new ATOM 0 HB2 LEU A 145 5.822 1.476 -13.782 1.00 0.00 H new ATOM 0 HB3 LEU A 145 5.667 1.364 -12.040 1.00 0.00 H new ATOM 0 HG LEU A 145 4.625 -0.846 -13.810 1.00 0.00 H new ATOM 0 HD11 LEU A 145 6.824 -1.966 -13.542 1.00 0.00 H new ATOM 0 HD12 LEU A 145 6.983 -0.447 -14.455 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.464 -0.511 -12.743 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.116 -2.184 -11.770 1.00 0.00 H new ATOM 0 HD22 LEU A 145 5.750 -0.726 -10.972 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.026 -0.827 -11.400 1.00 0.00 H new ATOM 345 N ASP A 146 2.953 1.353 -15.347 1.00 0.00 N ATOM 346 CA ASP A 146 2.700 1.724 -16.727 1.00 0.00 C ATOM 347 C ASP A 146 1.575 2.759 -16.833 1.00 0.00 C ATOM 348 O ASP A 146 1.212 3.184 -17.927 1.00 0.00 O ATOM 349 CB ASP A 146 2.388 0.441 -17.497 1.00 0.00 C ATOM 350 CG ASP A 146 2.064 0.691 -18.962 1.00 0.00 C ATOM 351 OD1 ASP A 146 2.904 1.309 -19.649 1.00 0.00 O ATOM 352 OD2 ASP A 146 0.966 0.258 -19.381 1.00 0.00 O ATOM 0 H ASP A 146 2.611 0.423 -15.106 1.00 0.00 H new ATOM 0 HA ASP A 146 3.577 2.205 -17.161 1.00 0.00 H new ATOM 0 HB2 ASP A 146 3.242 -0.233 -17.429 1.00 0.00 H new ATOM 0 HB3 ASP A 146 1.545 -0.064 -17.025 1.00 0.00 H new ATOM 357 N HIS A 147 1.008 3.171 -15.693 1.00 0.00 N ATOM 358 CA HIS A 147 -0.091 4.121 -15.647 1.00 0.00 C ATOM 359 C HIS A 147 -0.143 4.796 -14.275 1.00 0.00 C ATOM 360 O HIS A 147 0.760 4.621 -13.457 1.00 0.00 O ATOM 361 CB HIS A 147 -1.397 3.382 -15.938 1.00 0.00 C ATOM 362 CG HIS A 147 -1.699 2.303 -14.936 1.00 0.00 C ATOM 363 ND1 HIS A 147 -1.187 1.027 -14.921 1.00 0.00 N ATOM 364 CD2 HIS A 147 -2.538 2.413 -13.865 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.697 0.390 -13.853 1.00 0.00 C ATOM 366 NE2 HIS A 147 -2.544 1.195 -13.184 1.00 0.00 N ATOM 0 H HIS A 147 1.307 2.847 -14.773 1.00 0.00 H new ATOM 0 HA HIS A 147 0.056 4.896 -16.399 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -2.218 4.099 -15.950 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -1.344 2.941 -16.933 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -3.101 3.293 -13.591 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -1.461 -0.625 -13.571 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -3.081 0.962 -12.349 1.00 0.00 H new ATOM 374 N HIS A 148 -1.209 5.566 -14.032 1.00 0.00 N ATOM 375 CA HIS A 148 -1.435 6.262 -12.774 1.00 0.00 C ATOM 376 C HIS A 148 -2.853 5.994 -12.272 1.00 0.00 C ATOM 377 O HIS A 148 -3.683 5.459 -13.005 1.00 0.00 O ATOM 378 CB HIS A 148 -1.218 7.762 -12.981 1.00 0.00 C ATOM 379 CG HIS A 148 0.219 8.151 -13.216 1.00 0.00 C ATOM 380 ND1 HIS A 148 0.659 9.056 -14.185 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.296 7.687 -12.517 1.00 0.00 C ATOM 382 CE1 HIS A 148 1.991 9.129 -14.027 1.00 0.00 C ATOM 383 NE2 HIS A 148 2.402 8.320 -13.036 1.00 0.00 N ATOM 0 H HIS A 148 -1.947 5.721 -14.719 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.731 5.897 -12.026 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -1.815 8.090 -13.832 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -1.589 8.296 -12.106 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.283 6.965 -11.714 1.00 0.00 H new ATOM 0 HE1 HIS A 148 2.644 9.754 -14.618 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.365 8.197 -12.723 1.00 0.00 H new ATOM 391 N ALA A 149 -3.136 6.371 -11.021 1.00 0.00 N ATOM 392 CA ALA A 149 -4.411 6.096 -10.368 1.00 0.00 C ATOM 393 C ALA A 149 -5.596 6.659 -11.156 1.00 0.00 C ATOM 394 O ALA A 149 -6.694 6.105 -11.118 1.00 0.00 O ATOM 395 CB ALA A 149 -4.371 6.716 -8.971 1.00 0.00 C ATOM 0 H ALA A 149 -2.477 6.880 -10.431 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.552 5.017 -10.313 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -5.315 6.524 -8.461 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.554 6.275 -8.400 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -4.216 7.792 -9.055 1.00 0.00 H new ATOM 401 N LYS A 150 -5.373 7.761 -11.877 1.00 0.00 N ATOM 402 CA LYS A 150 -6.397 8.413 -12.687 1.00 0.00 C ATOM 403 C LYS A 150 -6.595 7.713 -14.028 1.00 0.00 C ATOM 404 O LYS A 150 -7.575 7.959 -14.725 1.00 0.00 O ATOM 405 CB LYS A 150 -5.991 9.865 -12.901 1.00 0.00 C ATOM 406 CG LYS A 150 -4.628 9.972 -13.592 1.00 0.00 C ATOM 407 CD LYS A 150 -4.021 11.355 -13.375 1.00 0.00 C ATOM 408 CE LYS A 150 -3.645 11.495 -11.903 1.00 0.00 C ATOM 409 NZ LYS A 150 -3.074 12.825 -11.627 1.00 0.00 N ATOM 0 H LYS A 150 -4.467 8.228 -11.913 1.00 0.00 H new ATOM 0 HA LYS A 150 -7.349 8.359 -12.159 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -6.746 10.370 -13.504 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.954 10.379 -11.940 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.955 9.209 -13.201 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -4.740 9.782 -14.659 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -3.141 11.485 -14.004 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -4.733 12.130 -13.659 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -4.527 11.338 -11.282 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.924 10.723 -11.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.827 12.894 -10.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -2.219 12.962 -12.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.772 13.558 -11.863 1.00 0.00 H new ATOM 423 N GLU A 151 -5.655 6.837 -14.373 1.00 0.00 N ATOM 424 CA GLU A 151 -5.710 6.049 -15.598 1.00 0.00 C ATOM 425 C GLU A 151 -5.993 4.577 -15.297 1.00 0.00 C ATOM 426 O GLU A 151 -6.163 3.769 -16.210 1.00 0.00 O ATOM 427 CB GLU A 151 -4.385 6.145 -16.341 1.00 0.00 C ATOM 428 CG GLU A 151 -3.844 7.571 -16.336 1.00 0.00 C ATOM 429 CD GLU A 151 -2.643 7.700 -17.266 1.00 0.00 C ATOM 430 OE1 GLU A 151 -1.656 6.964 -17.042 1.00 0.00 O ATOM 431 OE2 GLU A 151 -2.725 8.538 -18.195 1.00 0.00 O ATOM 0 H GLU A 151 -4.828 6.654 -13.805 1.00 0.00 H new ATOM 0 HA GLU A 151 -6.517 6.450 -16.211 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -3.658 5.477 -15.879 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -4.518 5.809 -17.369 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -4.627 8.262 -16.648 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -3.556 7.852 -15.323 1.00 0.00 H new ATOM 438 N CYS A 152 -6.050 4.224 -14.007 1.00 0.00 N ATOM 439 CA CYS A 152 -6.281 2.862 -13.565 1.00 0.00 C ATOM 440 C CYS A 152 -7.620 2.332 -14.084 1.00 0.00 C ATOM 441 O CYS A 152 -8.479 3.104 -14.506 1.00 0.00 O ATOM 442 CB CYS A 152 -6.199 2.820 -12.042 1.00 0.00 C ATOM 443 SG CYS A 152 -5.716 1.154 -11.559 1.00 0.00 S ATOM 0 H CYS A 152 -5.935 4.888 -13.242 1.00 0.00 H new ATOM 0 HA CYS A 152 -5.513 2.206 -13.976 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.473 3.548 -11.679 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -7.161 3.081 -11.601 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.539 1.186 -11.009 1.00 0.00 H new ATOM 570 N LYS A 160 -0.970 -1.463 -0.044 1.00 0.00 N ATOM 571 CA LYS A 160 -0.273 -2.308 0.912 1.00 0.00 C ATOM 572 C LYS A 160 1.065 -1.713 1.324 1.00 0.00 C ATOM 573 O LYS A 160 1.602 -0.833 0.655 1.00 0.00 O ATOM 574 CB LYS A 160 -0.021 -3.665 0.256 1.00 0.00 C ATOM 575 CG LYS A 160 -1.317 -4.402 -0.053 1.00 0.00 C ATOM 576 CD LYS A 160 -1.125 -5.416 -1.172 1.00 0.00 C ATOM 577 CE LYS A 160 -2.405 -5.409 -2.009 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.280 -6.265 -3.196 1.00 0.00 N ATOM 0 HA LYS A 160 -0.891 -2.400 1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.543 -3.522 -0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.595 -4.277 0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.671 -4.910 0.844 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.087 -3.685 -0.338 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.262 -5.155 -1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -0.937 -6.409 -0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.241 -5.752 -1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.633 -4.389 -2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.166 -6.236 -3.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.498 -5.923 -3.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.087 -7.243 -2.900 1.00 0.00 H new ATOM 592 N CYS A 161 1.595 -2.217 2.436 1.00 0.00 N ATOM 593 CA CYS A 161 2.938 -1.922 2.890 1.00 0.00 C ATOM 594 C CYS A 161 3.934 -2.243 1.768 1.00 0.00 C ATOM 595 O CYS A 161 3.934 -3.355 1.240 1.00 0.00 O ATOM 596 CB CYS A 161 3.173 -2.767 4.144 1.00 0.00 C ATOM 597 SG CYS A 161 4.865 -2.645 4.766 1.00 0.00 S ATOM 0 H CYS A 161 1.089 -2.852 3.053 1.00 0.00 H new ATOM 0 HA CYS A 161 3.074 -0.869 3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.481 -2.451 4.924 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.947 -3.810 3.921 1.00 0.00 H new ATOM 0 HG CYS A 161 4.845 -2.542 6.062 1.00 0.00 H new ATOM 602 N HIS A 162 4.780 -1.276 1.406 1.00 0.00 N ATOM 603 CA HIS A 162 5.826 -1.463 0.397 1.00 0.00 C ATOM 604 C HIS A 162 6.887 -2.458 0.876 1.00 0.00 C ATOM 605 O HIS A 162 7.919 -2.608 0.224 1.00 0.00 O ATOM 606 CB HIS A 162 6.521 -0.130 0.116 1.00 0.00 C ATOM 607 CG HIS A 162 5.725 0.873 -0.680 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.855 0.581 -1.732 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.772 2.223 -0.495 1.00 0.00 C ATOM 610 CE1 HIS A 162 4.413 1.776 -2.165 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.945 2.776 -1.441 1.00 0.00 N ATOM 0 H HIS A 162 4.759 -0.338 1.806 1.00 0.00 H new ATOM 0 HA HIS A 162 5.348 -1.848 -0.504 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.792 0.324 1.069 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.450 -0.332 -0.416 1.00 0.00 H new ATOM 0 HD2 HIS A 162 6.347 2.753 0.250 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.723 1.913 -2.985 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.766 3.772 -1.572 1.00 0.00 H new ATOM 619 N PHE A 163 6.650 -3.134 2.000 1.00 0.00 N ATOM 620 CA PHE A 163 7.692 -3.891 2.662 1.00 0.00 C ATOM 621 C PHE A 163 7.267 -5.306 3.026 1.00 0.00 C ATOM 622 O PHE A 163 8.089 -6.222 2.971 1.00 0.00 O ATOM 623 CB PHE A 163 8.015 -3.108 3.922 1.00 0.00 C ATOM 624 CG PHE A 163 9.401 -3.315 4.453 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.694 -4.472 5.181 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.380 -2.344 4.220 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.994 -4.668 5.664 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.673 -2.526 4.725 1.00 0.00 C ATOM 629 CZ PHE A 163 11.979 -3.687 5.435 1.00 0.00 C ATOM 0 H PHE A 163 5.743 -3.168 2.465 1.00 0.00 H new ATOM 0 HA PHE A 163 8.547 -4.009 1.996 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.874 -2.046 3.719 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.299 -3.383 4.697 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.926 -5.207 5.369 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.140 -1.457 3.653 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.240 -5.567 6.209 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.429 -1.772 4.566 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.980 -3.835 5.813 1.00 0.00 H new ATOM 639 N CYS A 164 5.998 -5.498 3.402 1.00 0.00 N ATOM 640 CA CYS A 164 5.473 -6.815 3.726 1.00 0.00 C ATOM 641 C CYS A 164 4.106 -7.034 3.079 1.00 0.00 C ATOM 642 O CYS A 164 3.469 -8.064 3.297 1.00 0.00 O ATOM 643 CB CYS A 164 5.379 -6.910 5.237 1.00 0.00 C ATOM 644 SG CYS A 164 4.102 -5.764 5.780 1.00 0.00 S ATOM 0 H CYS A 164 5.315 -4.745 3.488 1.00 0.00 H new ATOM 0 HA CYS A 164 6.133 -7.591 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.134 -7.928 5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.336 -6.661 5.696 1.00 0.00 H new ATOM 0 HG CYS A 164 4.453 -4.549 5.480 1.00 0.00 H new ATOM 649 N GLN A 165 3.670 -6.055 2.281 1.00 0.00 N ATOM 650 CA GLN A 165 2.386 -6.025 1.590 1.00 0.00 C ATOM 651 C GLN A 165 1.193 -6.142 2.543 1.00 0.00 C ATOM 652 O GLN A 165 0.098 -6.509 2.117 1.00 0.00 O ATOM 653 CB GLN A 165 2.336 -7.037 0.443 1.00 0.00 C ATOM 654 CG GLN A 165 3.320 -6.675 -0.673 1.00 0.00 C ATOM 655 CD GLN A 165 4.771 -6.821 -0.247 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.265 -7.930 -0.076 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.478 -5.709 -0.064 1.00 0.00 N ATOM 0 H GLN A 165 4.232 -5.225 2.093 1.00 0.00 H new ATOM 0 HA GLN A 165 2.296 -5.037 1.138 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.568 -8.031 0.824 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.325 -7.079 0.038 1.00 0.00 H new ATOM 0 HG2 GLN A 165 3.134 -7.313 -1.537 1.00 0.00 H new ATOM 0 HG3 GLN A 165 3.141 -5.648 -0.991 1.00 0.00 H new ATOM 0 HE21 GLN A 165 5.044 -4.798 -0.213 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.454 -5.767 0.225 1.00 0.00 H new ATOM 666 N SER A 166 1.386 -5.833 3.825 1.00 0.00 N ATOM 667 CA SER A 166 0.319 -5.884 4.812 1.00 0.00 C ATOM 668 C SER A 166 -0.453 -4.571 4.815 1.00 0.00 C ATOM 669 O SER A 166 0.057 -3.562 5.295 1.00 0.00 O ATOM 670 CB SER A 166 0.931 -6.123 6.190 1.00 0.00 C ATOM 671 OG SER A 166 1.670 -7.330 6.201 1.00 0.00 O ATOM 0 H SER A 166 2.287 -5.541 4.204 1.00 0.00 H new ATOM 0 HA SER A 166 -0.367 -6.694 4.565 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.581 -5.289 6.455 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.143 -6.165 6.942 1.00 0.00 H new ATOM 0 HG SER A 166 2.623 -7.129 6.310 1.00 0.00 H new ATOM 677 N ILE A 167 -1.675 -4.587 4.286 1.00 0.00 N ATOM 678 CA ILE A 167 -2.573 -3.432 4.288 1.00 0.00 C ATOM 679 C ILE A 167 -2.890 -2.953 5.696 1.00 0.00 C ATOM 680 O ILE A 167 -3.286 -1.802 5.883 1.00 0.00 O ATOM 681 CB ILE A 167 -3.893 -3.797 3.600 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.536 -5.002 4.306 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.630 -4.113 2.135 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.586 -5.664 3.427 1.00 0.00 C ATOM 0 H ILE A 167 -2.075 -5.412 3.838 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.061 -2.632 3.754 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.582 -2.954 3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.765 -5.728 4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -4.994 -4.677 5.240 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.568 -4.373 1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.195 -3.241 1.647 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -2.938 -4.952 2.062 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.021 -6.512 3.956 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.369 -4.944 3.190 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.121 -6.011 2.504 1.00 0.00 H new ATOM 696 N SER A 168 -2.717 -3.834 6.685 1.00 0.00 N ATOM 697 CA SER A 168 -2.886 -3.503 8.094 1.00 0.00 C ATOM 698 C SER A 168 -2.187 -2.190 8.419 1.00 0.00 C ATOM 699 O SER A 168 -2.768 -1.302 9.044 1.00 0.00 O ATOM 700 CB SER A 168 -2.367 -4.650 8.953 1.00 0.00 C ATOM 701 OG SER A 168 -2.577 -4.358 10.315 1.00 0.00 O ATOM 0 H SER A 168 -2.453 -4.806 6.524 1.00 0.00 H new ATOM 0 HA SER A 168 -3.945 -3.367 8.314 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.877 -5.576 8.687 1.00 0.00 H new ATOM 0 HB3 SER A 168 -1.305 -4.806 8.764 1.00 0.00 H new ATOM 0 HG SER A 168 -2.243 -5.098 10.864 1.00 0.00 H new ATOM 707 N HIS A 169 -0.929 -2.080 7.997 1.00 0.00 N ATOM 708 CA HIS A 169 -0.084 -0.930 8.266 1.00 0.00 C ATOM 709 C HIS A 169 0.539 -0.429 6.972 1.00 0.00 C ATOM 710 O HIS A 169 0.103 -0.781 5.879 1.00 0.00 O ATOM 711 CB HIS A 169 0.983 -1.309 9.298 1.00 0.00 C ATOM 712 CG HIS A 169 1.834 -2.485 8.881 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.742 -3.773 9.363 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.850 -2.480 7.964 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.675 -4.508 8.739 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.386 -3.762 7.878 1.00 0.00 N ATOM 0 H HIS A 169 -0.465 -2.804 7.449 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.683 -0.119 8.680 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.628 -0.448 9.475 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.495 -1.541 10.245 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.182 -1.621 7.399 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.834 -5.563 8.907 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.157 -4.070 7.285 1.00 0.00 H new ATOM 724 N MET A 170 1.573 0.396 7.095 1.00 0.00 N ATOM 725 CA MET A 170 2.305 0.929 5.968 1.00 0.00 C ATOM 726 C MET A 170 3.777 0.650 6.199 1.00 0.00 C ATOM 727 O MET A 170 4.172 0.365 7.327 1.00 0.00 O ATOM 728 CB MET A 170 2.081 2.441 5.920 1.00 0.00 C ATOM 729 CG MET A 170 0.636 2.835 5.633 1.00 0.00 C ATOM 730 SD MET A 170 0.279 3.186 3.895 1.00 0.00 S ATOM 731 CE MET A 170 0.490 1.537 3.181 1.00 0.00 C ATOM 0 H MET A 170 1.926 0.714 7.998 1.00 0.00 H new ATOM 0 HA MET A 170 1.975 0.476 5.033 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.385 2.875 6.872 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.725 2.871 5.153 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.019 2.031 5.969 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.389 3.716 6.226 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.037 1.483 2.228 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.551 1.343 3.021 1.00 0.00 H new ATOM 0 HE3 MET A 170 0.084 0.790 3.863 1.00 0.00 H new ATOM 741 N VAL A 171 4.598 0.732 5.154 1.00 0.00 N ATOM 742 CA VAL A 171 6.040 0.611 5.325 1.00 0.00 C ATOM 743 C VAL A 171 6.506 1.670 6.307 1.00 0.00 C ATOM 744 O VAL A 171 7.552 1.545 6.936 1.00 0.00 O ATOM 745 CB VAL A 171 6.742 0.795 3.985 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.671 2.254 3.560 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.205 0.410 4.083 1.00 0.00 C ATOM 0 H VAL A 171 4.292 0.880 4.192 1.00 0.00 H new ATOM 0 HA VAL A 171 6.284 -0.380 5.709 1.00 0.00 H new ATOM 0 HB VAL A 171 6.241 0.156 3.258 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.175 2.379 2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.628 2.555 3.464 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.160 2.876 4.310 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.684 0.550 3.114 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.698 1.038 4.825 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.287 -0.635 4.380 1.00 0.00 H new ATOM 757 N ALA A 172 5.699 2.726 6.430 1.00 0.00 N ATOM 758 CA ALA A 172 5.964 3.824 7.329 1.00 0.00 C ATOM 759 C ALA A 172 5.918 3.362 8.782 1.00 0.00 C ATOM 760 O ALA A 172 6.298 4.104 9.689 1.00 0.00 O ATOM 761 CB ALA A 172 4.912 4.896 7.094 1.00 0.00 C ATOM 0 H ALA A 172 4.836 2.833 5.897 1.00 0.00 H new ATOM 0 HA ALA A 172 6.962 4.219 7.136 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.093 5.737 7.764 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.965 5.238 6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.922 4.483 7.289 1.00 0.00 H new ATOM 767 N SER A 173 5.447 2.135 8.985 1.00 0.00 N ATOM 768 CA SER A 173 5.242 1.537 10.292 1.00 0.00 C ATOM 769 C SER A 173 5.529 0.042 10.258 1.00 0.00 C ATOM 770 O SER A 173 5.198 -0.657 11.215 1.00 0.00 O ATOM 771 CB SER A 173 3.788 1.756 10.697 1.00 0.00 C ATOM 772 OG SER A 173 3.646 1.737 12.101 1.00 0.00 O ATOM 0 H SER A 173 5.191 1.514 8.218 1.00 0.00 H new ATOM 0 HA SER A 173 5.921 2.001 11.007 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.437 2.711 10.305 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.163 0.981 10.254 1.00 0.00 H new ATOM 0 HG SER A 173 4.102 0.950 12.465 1.00 0.00 H new ATOM 778 N CYS A 174 6.135 -0.462 9.170 1.00 0.00 N ATOM 779 CA CYS A 174 6.326 -1.905 9.034 1.00 0.00 C ATOM 780 C CYS A 174 7.018 -2.463 10.284 1.00 0.00 C ATOM 781 O CYS A 174 8.038 -1.932 10.717 1.00 0.00 O ATOM 782 CB CYS A 174 7.107 -2.261 7.771 1.00 0.00 C ATOM 783 SG CYS A 174 6.887 -4.021 7.415 1.00 0.00 S ATOM 0 H CYS A 174 6.491 0.096 8.394 1.00 0.00 H new ATOM 0 HA CYS A 174 5.343 -2.366 8.938 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.757 -1.661 6.931 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.164 -2.034 7.906 1.00 0.00 H new ATOM 0 HG CYS A 174 6.014 -4.165 6.462 1.00 0.00 H new ATOM 788 N PRO A 175 6.473 -3.540 10.866 1.00 0.00 N ATOM 789 CA PRO A 175 7.043 -4.188 12.029 1.00 0.00 C ATOM 790 C PRO A 175 8.289 -4.986 11.660 1.00 0.00 C ATOM 791 O PRO A 175 9.050 -5.377 12.544 1.00 0.00 O ATOM 792 CB PRO A 175 5.941 -5.118 12.525 1.00 0.00 C ATOM 793 CG PRO A 175 5.193 -5.485 11.250 1.00 0.00 C ATOM 794 CD PRO A 175 5.254 -4.203 10.442 1.00 0.00 C ATOM 0 HA PRO A 175 7.357 -3.468 12.785 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.350 -5.999 13.019 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.290 -4.622 13.245 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.668 -6.315 10.727 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.165 -5.784 11.456 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.272 -4.413 9.373 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.381 -3.578 10.630 1.00 0.00 H new ATOM 802 N LEU A 176 8.513 -5.229 10.363 1.00 0.00 N ATOM 803 CA LEU A 176 9.659 -5.994 9.917 1.00 0.00 C ATOM 804 C LEU A 176 10.885 -5.108 9.761 1.00 0.00 C ATOM 805 O LEU A 176 11.958 -5.434 10.268 1.00 0.00 O ATOM 806 CB LEU A 176 9.360 -6.620 8.559 1.00 0.00 C ATOM 807 CG LEU A 176 8.048 -7.399 8.548 1.00 0.00 C ATOM 808 CD1 LEU A 176 7.900 -8.027 7.170 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.068 -8.476 9.621 1.00 0.00 C ATOM 0 H LEU A 176 7.908 -4.901 9.610 1.00 0.00 H new ATOM 0 HA LEU A 176 9.857 -6.760 10.667 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.319 -5.836 7.803 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.177 -7.287 8.283 1.00 0.00 H new ATOM 0 HG LEU A 176 7.207 -6.737 8.757 1.00 0.00 H new ATOM 0 HD11 LEU A 176 6.970 -8.593 7.126 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.883 -7.243 6.413 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.741 -8.695 6.982 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.126 -9.025 9.603 1.00 0.00 H new ATOM 0 HD22 LEU A 176 8.892 -9.163 9.431 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.199 -8.013 10.599 1.00 0.00 H new ATOM 821 N LYS A 177 10.734 -3.978 9.060 1.00 0.00 N ATOM 822 CA LYS A 177 11.856 -3.096 8.784 1.00 0.00 C ATOM 823 C LYS A 177 12.523 -2.637 10.063 1.00 0.00 C ATOM 824 O LYS A 177 13.651 -2.147 10.027 1.00 0.00 O ATOM 825 CB LYS A 177 11.387 -1.909 7.950 1.00 0.00 C ATOM 826 CG LYS A 177 10.642 -0.917 8.830 1.00 0.00 C ATOM 827 CD LYS A 177 10.275 0.336 8.038 1.00 0.00 C ATOM 828 CE LYS A 177 11.521 1.135 7.652 1.00 0.00 C ATOM 829 NZ LYS A 177 12.225 1.663 8.831 1.00 0.00 N ATOM 0 H LYS A 177 9.844 -3.660 8.677 1.00 0.00 H new ATOM 0 HA LYS A 177 12.602 -3.651 8.215 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.243 -1.422 7.482 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.737 -2.253 7.145 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.739 -1.381 9.226 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.261 -0.645 9.685 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.729 0.053 7.138 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.609 0.962 8.632 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.197 0.499 7.081 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.235 1.961 7.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.888 2.407 8.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.534 2.061 9.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.751 0.895 9.294 1.00 0.00 H new ATOM 843 N ALA A 178 11.824 -2.802 11.189 1.00 0.00 N ATOM 844 CA ALA A 178 12.326 -2.426 12.492 1.00 0.00 C ATOM 845 C ALA A 178 13.618 -3.154 12.822 1.00 0.00 C ATOM 846 O ALA A 178 14.350 -2.745 13.723 1.00 0.00 O ATOM 847 CB ALA A 178 11.266 -2.740 13.537 1.00 0.00 C ATOM 0 H ALA A 178 10.887 -3.205 11.211 1.00 0.00 H new ATOM 0 HA ALA A 178 12.545 -1.358 12.489 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.634 -2.460 14.524 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.359 -2.178 13.315 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.045 -3.807 13.521 1.00 0.00 H new ATOM 853 N GLN A 179 13.903 -4.237 12.092 1.00 0.00 N ATOM 854 CA GLN A 179 15.146 -4.962 12.234 1.00 0.00 C ATOM 855 C GLN A 179 15.649 -5.471 10.879 1.00 0.00 C ATOM 856 O GLN A 179 16.612 -6.231 10.841 1.00 0.00 O ATOM 857 CB GLN A 179 14.959 -6.102 13.238 1.00 0.00 C ATOM 858 CG GLN A 179 13.825 -7.045 12.830 1.00 0.00 C ATOM 859 CD GLN A 179 12.457 -6.574 13.290 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.329 -5.821 14.253 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.410 -7.010 12.598 1.00 0.00 N ATOM 0 H GLN A 179 13.273 -4.626 11.391 1.00 0.00 H new ATOM 0 HA GLN A 179 15.912 -4.287 12.617 1.00 0.00 H new ATOM 0 HB2 GLN A 179 15.887 -6.667 13.322 1.00 0.00 H new ATOM 0 HB3 GLN A 179 14.748 -5.686 14.223 1.00 0.00 H new ATOM 0 HG2 GLN A 179 13.820 -7.148 11.745 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.019 -8.035 13.243 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.548 -7.634 11.803 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.468 -6.720 12.861 1.00 0.00 H new ATOM 870 N GLN A 180 15.009 -5.061 9.775 1.00 0.00 N ATOM 871 CA GLN A 180 15.446 -5.429 8.429 1.00 0.00 C ATOM 872 C GLN A 180 16.073 -4.221 7.738 1.00 0.00 C ATOM 873 O GLN A 180 16.842 -4.377 6.789 1.00 0.00 O ATOM 874 CB GLN A 180 14.256 -5.894 7.584 1.00 0.00 C ATOM 875 CG GLN A 180 13.375 -6.925 8.278 1.00 0.00 C ATOM 876 CD GLN A 180 13.460 -8.274 7.583 1.00 0.00 C ATOM 877 OE1 GLN A 180 12.947 -8.443 6.477 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.103 -9.246 8.222 1.00 0.00 N ATOM 0 H GLN A 180 14.179 -4.468 9.793 1.00 0.00 H new ATOM 0 HA GLN A 180 16.172 -6.237 8.521 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.648 -5.028 7.322 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.628 -6.317 6.651 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.682 -7.029 9.319 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.341 -6.580 8.283 1.00 0.00 H new ATOM 0 HE21 GLN A 180 14.516 -9.068 9.138 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.184 -10.170 7.797 1.00 0.00 H new ATOM 887 N GLY A 181 15.746 -3.014 8.219 1.00 0.00 N ATOM 888 CA GLY A 181 16.291 -1.778 7.683 1.00 0.00 C ATOM 889 C GLY A 181 15.966 -0.579 8.571 1.00 0.00 C ATOM 890 O GLY A 181 15.452 0.420 8.071 1.00 0.00 O ATOM 0 H GLY A 181 15.095 -2.876 8.992 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.372 -1.872 7.582 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.891 -1.608 6.683 1.00 0.00 H new