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= -0.495! USER MOD Set 1.2: A 164 CYS SG : rot -68:sc= 0.948 USER MOD Set 1.3: A 166 SER OG : rot 114:sc= 1.4 USER MOD Set 1.4: A 169 HIS : no HD1:sc= -2.54 K(o=-1.9,f=-9.8!) USER MOD Set 1.5: A 174 CYS SG : rot 110:sc= -1.18 USER MOD Set 2.1: A 139 CYS SG : rot 143:sc= 0.827 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.392 K(o=0.71,f=-0.15) USER MOD Set 2.3: A 142 CYS SG : rot -64:sc= 0.577 USER MOD Set 2.4: A 147 HIS : no HD1:sc= 0.0723 K(o=0.71,f=-7.6!) USER MOD Set 2.5: A 152 CYS SG : rot 114:sc= -1.16! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0903 X(o=-0.09,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=-0.1) USER MOD Single : A 165 GLN : amide:sc= -0.75 X(o=-0.75,f=-0.75) USER MOD Single : A 168 SER OG : rot 180:sc= 0 USER MOD Single : A 170 MET CE :methyl 154:sc= -0.242 (180deg=-1.15) USER MOD Single : A 173 SER OG : rot 180:sc= 0 USER MOD Single : A 177 LYS NZ :NH3+ -116:sc= 0.113 (180deg=-0.0422) USER MOD Single : A 179 GLN : amide:sc= -0.889 X(o=-0.89,f=-0.65) USER MOD Single : A 180 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.268 3.960 -8.488 1.00 0.00 N ATOM 258 CA CYS A 139 -0.159 4.231 -8.505 1.00 0.00 C ATOM 259 C CYS A 139 -0.754 3.990 -7.120 1.00 0.00 C ATOM 260 O CYS A 139 -0.687 2.884 -6.593 1.00 0.00 O ATOM 261 CB CYS A 139 -0.789 3.340 -9.586 1.00 0.00 C ATOM 262 SG CYS A 139 -2.594 3.290 -9.452 1.00 0.00 S ATOM 0 HA CYS A 139 -0.365 5.274 -8.748 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.508 3.711 -10.572 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.390 2.329 -9.501 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.117 3.259 -10.642 1.00 0.00 H new ATOM 267 N TYR A 140 -1.338 5.041 -6.534 1.00 0.00 N ATOM 268 CA TYR A 140 -1.969 4.986 -5.226 1.00 0.00 C ATOM 269 C TYR A 140 -3.292 4.211 -5.272 1.00 0.00 C ATOM 270 O TYR A 140 -3.980 4.117 -4.257 1.00 0.00 O ATOM 271 CB TYR A 140 -2.210 6.404 -4.716 1.00 0.00 C ATOM 272 CG TYR A 140 -0.983 7.195 -4.309 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.304 6.637 -4.351 1.00 0.00 C ATOM 274 CD2 TYR A 140 -1.148 8.518 -3.871 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.422 7.390 -3.949 1.00 0.00 C ATOM 276 CE2 TYR A 140 -0.039 9.278 -3.472 1.00 0.00 C ATOM 277 CZ TYR A 140 1.251 8.714 -3.502 1.00 0.00 C ATOM 278 OH TYR A 140 2.326 9.455 -3.111 1.00 0.00 O ATOM 0 H TYR A 140 -1.382 5.963 -6.967 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.300 4.459 -4.546 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.733 6.962 -5.493 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.880 6.348 -3.858 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.437 5.622 -4.695 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -2.136 8.954 -3.841 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.409 6.954 -3.983 1.00 0.00 H new ATOM 0 HE2 TYR A 140 -0.174 10.297 -3.141 1.00 0.00 H new ATOM 0 HH TYR A 140 2.026 10.346 -2.834 1.00 0.00 H new ATOM 288 N ASN A 141 -3.661 3.655 -6.432 1.00 0.00 N ATOM 289 CA ASN A 141 -4.933 2.960 -6.576 1.00 0.00 C ATOM 290 C ASN A 141 -4.752 1.468 -6.832 1.00 0.00 C ATOM 291 O ASN A 141 -5.621 0.690 -6.456 1.00 0.00 O ATOM 292 CB ASN A 141 -5.728 3.592 -7.724 1.00 0.00 C ATOM 293 CG ASN A 141 -7.124 3.003 -7.844 1.00 0.00 C ATOM 294 OD1 ASN A 141 -8.056 3.499 -7.213 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.294 1.953 -8.647 1.00 0.00 N ATOM 0 H ASN A 141 -3.094 3.676 -7.280 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.476 3.062 -5.637 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.801 4.668 -7.565 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.191 3.444 -8.661 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.219 1.536 -8.753 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.499 1.566 -9.156 1.00 0.00 H new ATOM 302 N CYS A 142 -3.644 1.064 -7.468 1.00 0.00 N ATOM 303 CA CYS A 142 -3.370 -0.340 -7.706 1.00 0.00 C ATOM 304 C CYS A 142 -2.012 -0.749 -7.148 1.00 0.00 C ATOM 305 O CYS A 142 -1.869 -1.810 -6.550 1.00 0.00 O ATOM 306 CB CYS A 142 -3.501 -0.617 -9.191 1.00 0.00 C ATOM 307 SG CYS A 142 -2.086 0.013 -10.110 1.00 0.00 S ATOM 0 H CYS A 142 -2.929 1.698 -7.823 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.099 -0.952 -7.174 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.593 -1.691 -9.355 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.415 -0.157 -9.568 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.049 1.309 -10.015 1.00 0.00 H new ATOM 312 N GLY A 143 -1.014 0.116 -7.355 1.00 0.00 N ATOM 313 CA GLY A 143 0.356 -0.145 -6.960 1.00 0.00 C ATOM 314 C GLY A 143 1.246 -0.370 -8.179 1.00 0.00 C ATOM 315 O GLY A 143 2.331 -0.927 -8.050 1.00 0.00 O ATOM 0 H GLY A 143 -1.145 1.022 -7.806 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.736 0.695 -6.378 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.391 -1.022 -6.314 1.00 0.00 H new ATOM 319 N GLY A 144 0.785 0.059 -9.361 1.00 0.00 N ATOM 320 CA GLY A 144 1.529 -0.042 -10.599 1.00 0.00 C ATOM 321 C GLY A 144 2.516 1.109 -10.751 1.00 0.00 C ATOM 322 O GLY A 144 2.443 2.097 -10.035 1.00 0.00 O ATOM 0 H GLY A 144 -0.132 0.491 -9.473 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.066 -0.990 -10.626 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.837 -0.044 -11.442 1.00 0.00 H new ATOM 326 N LEU A 145 3.453 0.983 -11.689 1.00 0.00 N ATOM 327 CA LEU A 145 4.520 1.957 -11.852 1.00 0.00 C ATOM 328 C LEU A 145 4.442 2.631 -13.211 1.00 0.00 C ATOM 329 O LEU A 145 4.974 3.723 -13.399 1.00 0.00 O ATOM 330 CB LEU A 145 5.897 1.312 -11.697 1.00 0.00 C ATOM 331 CG LEU A 145 5.915 -0.212 -11.858 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.347 -0.668 -12.116 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.443 -0.877 -10.571 1.00 0.00 C ATOM 0 H LEU A 145 3.491 0.208 -12.351 1.00 0.00 H new ATOM 0 HA LEU A 145 4.387 2.703 -11.068 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.572 1.749 -12.433 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.292 1.564 -10.713 1.00 0.00 H new ATOM 0 HG LEU A 145 5.260 -0.486 -12.685 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.369 -1.752 -12.232 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.720 -0.198 -13.026 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.978 -0.380 -11.275 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.459 -1.960 -10.694 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.105 -0.595 -9.752 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.427 -0.552 -10.345 1.00 0.00 H new ATOM 345 N ASP A 146 3.777 1.982 -14.163 1.00 0.00 N ATOM 346 CA ASP A 146 3.651 2.491 -15.515 1.00 0.00 C ATOM 347 C ASP A 146 2.600 3.606 -15.601 1.00 0.00 C ATOM 348 O ASP A 146 2.403 4.198 -16.661 1.00 0.00 O ATOM 349 CB ASP A 146 3.288 1.302 -16.404 1.00 0.00 C ATOM 350 CG ASP A 146 3.059 1.702 -17.857 1.00 0.00 C ATOM 351 OD1 ASP A 146 4.046 2.141 -18.487 1.00 0.00 O ATOM 352 OD2 ASP A 146 1.904 1.568 -18.315 1.00 0.00 O ATOM 0 H ASP A 146 3.311 1.087 -14.013 1.00 0.00 H new ATOM 0 HA ASP A 146 4.587 2.942 -15.845 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.086 0.561 -16.357 1.00 0.00 H new ATOM 0 HB3 ASP A 146 2.388 0.825 -16.016 1.00 0.00 H new ATOM 357 N HIS A 147 1.924 3.897 -14.487 1.00 0.00 N ATOM 358 CA HIS A 147 0.838 4.866 -14.454 1.00 0.00 C ATOM 359 C HIS A 147 0.616 5.378 -13.028 1.00 0.00 C ATOM 360 O HIS A 147 1.386 5.059 -12.124 1.00 0.00 O ATOM 361 CB HIS A 147 -0.420 4.178 -14.977 1.00 0.00 C ATOM 362 CG HIS A 147 -0.863 3.025 -14.116 1.00 0.00 C ATOM 363 ND1 HIS A 147 -0.386 1.736 -14.161 1.00 0.00 N ATOM 364 CD2 HIS A 147 -1.811 3.070 -13.132 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.022 1.027 -13.210 1.00 0.00 C ATOM 366 NE2 HIS A 147 -1.911 1.802 -12.555 1.00 0.00 N ATOM 0 H HIS A 147 2.118 3.464 -13.584 1.00 0.00 H new ATOM 0 HA HIS A 147 1.084 5.726 -15.077 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -1.227 4.908 -15.040 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -0.236 3.818 -15.989 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.386 3.939 -12.849 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.845 -0.018 -13.000 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.529 1.520 -11.794 1.00 0.00 H new ATOM 374 N HIS A 148 -0.438 6.177 -12.826 1.00 0.00 N ATOM 375 CA HIS A 148 -0.799 6.721 -11.527 1.00 0.00 C ATOM 376 C HIS A 148 -2.279 6.464 -11.240 1.00 0.00 C ATOM 377 O HIS A 148 -3.020 6.028 -12.115 1.00 0.00 O ATOM 378 CB HIS A 148 -0.473 8.213 -11.479 1.00 0.00 C ATOM 379 CG HIS A 148 1.006 8.492 -11.428 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.702 9.360 -12.277 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.877 7.935 -10.540 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.980 9.294 -11.872 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.115 8.453 -10.834 1.00 0.00 N ATOM 0 H HIS A 148 -1.068 6.463 -13.575 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.217 6.222 -10.752 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -0.899 8.700 -12.356 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -0.951 8.656 -10.605 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.641 7.227 -9.760 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.793 9.845 -12.322 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.985 8.236 -10.348 1.00 0.00 H new ATOM 391 N ALA A 149 -2.713 6.736 -10.003 1.00 0.00 N ATOM 392 CA ALA A 149 -4.048 6.400 -9.519 1.00 0.00 C ATOM 393 C ALA A 149 -5.154 7.019 -10.367 1.00 0.00 C ATOM 394 O ALA A 149 -6.238 6.446 -10.480 1.00 0.00 O ATOM 395 CB ALA A 149 -4.167 6.870 -8.072 1.00 0.00 C ATOM 0 H ALA A 149 -2.135 7.202 -9.304 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.176 5.320 -9.588 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -5.159 6.628 -7.691 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.413 6.370 -7.464 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -4.014 7.948 -8.026 1.00 0.00 H new ATOM 401 N LYS A 150 -4.892 8.183 -10.966 1.00 0.00 N ATOM 402 CA LYS A 150 -5.843 8.881 -11.816 1.00 0.00 C ATOM 403 C LYS A 150 -5.895 8.300 -13.220 1.00 0.00 C ATOM 404 O LYS A 150 -6.803 8.622 -13.983 1.00 0.00 O ATOM 405 CB LYS A 150 -5.456 10.355 -11.875 1.00 0.00 C ATOM 406 CG LYS A 150 -4.031 10.552 -12.397 1.00 0.00 C ATOM 407 CD LYS A 150 -3.478 11.892 -11.922 1.00 0.00 C ATOM 408 CE LYS A 150 -3.295 11.858 -10.406 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.937 13.194 -9.894 1.00 0.00 N ATOM 0 H LYS A 150 -4.000 8.669 -10.869 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.838 8.762 -11.386 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -6.155 10.888 -12.519 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.542 10.793 -10.880 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.392 9.742 -12.047 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -4.026 10.514 -13.486 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.525 12.098 -12.410 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -4.158 12.697 -12.199 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -4.215 11.516 -9.931 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.516 11.142 -10.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.817 13.150 -8.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -2.048 13.507 -10.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.694 13.869 -10.126 1.00 0.00 H new ATOM 423 N GLU A 151 -4.924 7.451 -13.547 1.00 0.00 N ATOM 424 CA GLU A 151 -4.856 6.745 -14.819 1.00 0.00 C ATOM 425 C GLU A 151 -5.190 5.264 -14.660 1.00 0.00 C ATOM 426 O GLU A 151 -5.302 4.546 -15.655 1.00 0.00 O ATOM 427 CB GLU A 151 -3.449 6.854 -15.401 1.00 0.00 C ATOM 428 CG GLU A 151 -2.872 8.261 -15.299 1.00 0.00 C ATOM 429 CD GLU A 151 -1.574 8.354 -16.091 1.00 0.00 C ATOM 430 OE1 GLU A 151 -1.654 8.679 -17.296 1.00 0.00 O ATOM 431 OE2 GLU A 151 -0.507 8.107 -15.485 1.00 0.00 O ATOM 0 H GLU A 151 -4.149 7.232 -12.922 1.00 0.00 H new ATOM 0 HA GLU A 151 -5.587 7.206 -15.483 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.791 6.158 -14.880 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -3.470 6.550 -16.448 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -3.592 8.986 -15.679 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.688 8.512 -14.254 1.00 0.00 H new ATOM 438 N CYS A 152 -5.347 4.806 -13.420 1.00 0.00 N ATOM 439 CA CYS A 152 -5.609 3.412 -13.111 1.00 0.00 C ATOM 440 C CYS A 152 -6.867 2.913 -13.814 1.00 0.00 C ATOM 441 O CYS A 152 -7.689 3.705 -14.277 1.00 0.00 O ATOM 442 CB CYS A 152 -5.686 3.229 -11.600 1.00 0.00 C ATOM 443 SG CYS A 152 -5.154 1.550 -11.213 1.00 0.00 S ATOM 0 H CYS A 152 -5.294 5.404 -12.595 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.786 2.804 -13.487 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.050 3.956 -11.095 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.704 3.397 -11.247 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.039 1.591 -10.545 1.00 0.00 H new ATOM 570 N LYS A 160 -1.225 -1.679 -0.052 1.00 0.00 N ATOM 571 CA LYS A 160 -0.513 -2.538 0.875 1.00 0.00 C ATOM 572 C LYS A 160 0.868 -1.978 1.185 1.00 0.00 C ATOM 573 O LYS A 160 1.399 -1.160 0.434 1.00 0.00 O ATOM 574 CB LYS A 160 -0.343 -3.917 0.240 1.00 0.00 C ATOM 575 CG LYS A 160 -1.692 -4.584 -0.004 1.00 0.00 C ATOM 576 CD LYS A 160 -1.569 -5.676 -1.056 1.00 0.00 C ATOM 577 CE LYS A 160 -2.909 -5.725 -1.791 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.896 -6.707 -2.891 1.00 0.00 N ATOM 0 HA LYS A 160 -1.086 -2.600 1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.194 -3.822 -0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.264 -4.547 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -2.067 -5.009 0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.418 -3.839 -0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.755 -5.458 -1.748 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.345 -6.637 -0.593 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.701 -5.979 -1.086 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -3.142 -4.737 -2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.822 -6.710 -3.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -2.157 -6.450 -3.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.699 -7.654 -2.509 1.00 0.00 H new ATOM 592 N CYS A 161 1.443 -2.428 2.299 1.00 0.00 N ATOM 593 CA CYS A 161 2.820 -2.134 2.652 1.00 0.00 C ATOM 594 C CYS A 161 3.739 -2.570 1.507 1.00 0.00 C ATOM 595 O CYS A 161 3.693 -3.719 1.076 1.00 0.00 O ATOM 596 CB CYS A 161 3.102 -2.885 3.958 1.00 0.00 C ATOM 597 SG CYS A 161 4.828 -2.721 4.458 1.00 0.00 S ATOM 0 H CYS A 161 0.959 -3.010 2.983 1.00 0.00 H new ATOM 0 HA CYS A 161 2.999 -1.070 2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.456 -2.500 4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.858 -3.940 3.832 1.00 0.00 H new ATOM 0 HG CYS A 161 4.897 -2.616 5.752 1.00 0.00 H new ATOM 602 N HIS A 162 4.584 -1.663 1.004 1.00 0.00 N ATOM 603 CA HIS A 162 5.550 -1.947 -0.053 1.00 0.00 C ATOM 604 C HIS A 162 6.639 -2.891 0.449 1.00 0.00 C ATOM 605 O HIS A 162 7.639 -3.092 -0.238 1.00 0.00 O ATOM 606 CB HIS A 162 6.198 -0.631 -0.512 1.00 0.00 C ATOM 607 CG HIS A 162 5.324 0.240 -1.386 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.367 -0.220 -2.294 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.357 1.603 -1.420 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.863 0.884 -2.865 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.441 1.991 -2.364 1.00 0.00 N ATOM 0 H HIS A 162 4.613 -0.696 1.328 1.00 0.00 H new ATOM 0 HA HIS A 162 5.029 -2.423 -0.884 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.489 -0.060 0.370 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.113 -0.864 -1.057 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.982 2.250 -0.821 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.096 0.884 -3.625 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.234 2.951 -2.638 1.00 0.00 H new ATOM 619 N PHE A 163 6.454 -3.472 1.637 1.00 0.00 N ATOM 620 CA PHE A 163 7.504 -4.199 2.320 1.00 0.00 C ATOM 621 C PHE A 163 7.050 -5.568 2.812 1.00 0.00 C ATOM 622 O PHE A 163 7.837 -6.512 2.797 1.00 0.00 O ATOM 623 CB PHE A 163 7.900 -3.328 3.495 1.00 0.00 C ATOM 624 CG PHE A 163 9.301 -3.521 3.999 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.608 -4.636 4.791 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.280 -2.578 3.678 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.919 -4.805 5.254 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.586 -2.742 4.149 1.00 0.00 C ATOM 629 CZ PHE A 163 11.906 -3.854 4.928 1.00 0.00 C ATOM 0 H PHE A 163 5.570 -3.446 2.144 1.00 0.00 H new ATOM 0 HA PHE A 163 8.332 -4.393 1.638 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.776 -2.284 3.209 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.208 -3.518 4.315 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.843 -5.356 5.041 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.029 -1.724 3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.173 -5.662 5.860 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.344 -2.011 3.911 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.917 -3.987 5.284 1.00 0.00 H new ATOM 639 N CYS A 164 5.792 -5.681 3.247 1.00 0.00 N ATOM 640 CA CYS A 164 5.232 -6.951 3.691 1.00 0.00 C ATOM 641 C CYS A 164 3.832 -7.173 3.118 1.00 0.00 C ATOM 642 O CYS A 164 3.137 -8.114 3.491 1.00 0.00 O ATOM 643 CB CYS A 164 5.202 -6.921 5.213 1.00 0.00 C ATOM 644 SG CYS A 164 3.935 -5.740 5.710 1.00 0.00 S ATOM 0 H CYS A 164 5.141 -4.898 3.299 1.00 0.00 H new ATOM 0 HA CYS A 164 5.844 -7.780 3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 164 4.980 -7.911 5.611 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.174 -6.629 5.609 1.00 0.00 H new ATOM 0 HG CYS A 164 4.308 -4.539 5.380 1.00 0.00 H new ATOM 649 N GLN A 165 3.427 -6.288 2.204 1.00 0.00 N ATOM 650 CA GLN A 165 2.114 -6.251 1.573 1.00 0.00 C ATOM 651 C GLN A 165 0.955 -6.321 2.579 1.00 0.00 C ATOM 652 O GLN A 165 -0.125 -6.807 2.246 1.00 0.00 O ATOM 653 CB GLN A 165 1.983 -7.279 0.440 1.00 0.00 C ATOM 654 CG GLN A 165 2.858 -6.921 -0.767 1.00 0.00 C ATOM 655 CD GLN A 165 4.344 -7.087 -0.491 1.00 0.00 C ATOM 656 OE1 GLN A 165 4.856 -8.206 -0.479 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.054 -5.985 -0.273 1.00 0.00 N ATOM 0 H GLN A 165 4.039 -5.543 1.871 1.00 0.00 H new ATOM 0 HA GLN A 165 2.033 -5.268 1.109 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.264 -8.265 0.811 1.00 0.00 H new ATOM 0 HB3 GLN A 165 0.941 -7.341 0.126 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.578 -7.550 -1.612 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.661 -5.890 -1.059 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.598 -5.073 -0.290 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.055 -6.051 -0.089 1.00 0.00 H new ATOM 666 N SER A 166 1.158 -5.836 3.807 1.00 0.00 N ATOM 667 CA SER A 166 0.094 -5.759 4.799 1.00 0.00 C ATOM 668 C SER A 166 -0.637 -4.425 4.701 1.00 0.00 C ATOM 669 O SER A 166 -0.050 -3.383 4.977 1.00 0.00 O ATOM 670 CB SER A 166 0.720 -5.883 6.186 1.00 0.00 C ATOM 671 OG SER A 166 1.391 -7.116 6.289 1.00 0.00 O ATOM 0 H SER A 166 2.059 -5.489 4.135 1.00 0.00 H new ATOM 0 HA SER A 166 -0.622 -6.562 4.622 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.417 -5.062 6.357 1.00 0.00 H new ATOM 0 HB3 SER A 166 -0.051 -5.811 6.953 1.00 0.00 H new ATOM 0 HG SER A 166 2.355 -6.958 6.371 1.00 0.00 H new ATOM 677 N ILE A 167 -1.916 -4.447 4.310 1.00 0.00 N ATOM 678 CA ILE A 167 -2.773 -3.262 4.280 1.00 0.00 C ATOM 679 C ILE A 167 -3.022 -2.701 5.674 1.00 0.00 C ATOM 680 O ILE A 167 -3.423 -1.546 5.819 1.00 0.00 O ATOM 681 CB ILE A 167 -4.128 -3.613 3.665 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.811 -4.730 4.459 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.910 -4.034 2.215 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.899 -5.412 3.641 1.00 0.00 C ATOM 0 H ILE A 167 -2.388 -5.298 4.003 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.254 -2.511 3.684 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.783 -2.742 3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -4.068 -5.467 4.764 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.244 -4.317 5.370 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.868 -4.288 1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.453 -3.213 1.662 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.252 -4.903 2.183 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.362 -6.199 4.236 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.655 -4.679 3.358 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.460 -5.847 2.743 1.00 0.00 H new ATOM 696 N SER A 168 -2.781 -3.518 6.698 1.00 0.00 N ATOM 697 CA SER A 168 -2.854 -3.125 8.093 1.00 0.00 C ATOM 698 C SER A 168 -2.107 -1.810 8.317 1.00 0.00 C ATOM 699 O SER A 168 -2.632 -0.894 8.951 1.00 0.00 O ATOM 700 CB SER A 168 -2.318 -4.268 8.951 1.00 0.00 C ATOM 701 OG SER A 168 -2.324 -3.901 10.313 1.00 0.00 O ATOM 0 H SER A 168 -2.523 -4.497 6.570 1.00 0.00 H new ATOM 0 HA SER A 168 -3.887 -2.940 8.386 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.928 -5.159 8.805 1.00 0.00 H new ATOM 0 HB3 SER A 168 -1.305 -4.521 8.640 1.00 0.00 H new ATOM 0 HG SER A 168 -1.980 -4.643 10.853 1.00 0.00 H new ATOM 707 N HIS A 169 -0.881 -1.734 7.800 1.00 0.00 N ATOM 708 CA HIS A 169 -0.006 -0.582 7.947 1.00 0.00 C ATOM 709 C HIS A 169 0.575 -0.207 6.585 1.00 0.00 C ATOM 710 O HIS A 169 0.076 -0.634 5.543 1.00 0.00 O ATOM 711 CB HIS A 169 1.106 -0.913 8.953 1.00 0.00 C ATOM 712 CG HIS A 169 1.901 -2.140 8.595 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.761 -3.384 9.161 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.895 -2.234 7.661 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.656 -4.203 8.585 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.381 -3.543 7.660 1.00 0.00 N ATOM 0 H HIS A 169 -0.464 -2.490 7.257 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.569 0.271 8.325 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.782 -0.061 9.026 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.662 -1.053 9.939 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.245 -1.431 7.030 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.778 -5.248 8.830 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.130 -3.921 7.080 1.00 0.00 H new ATOM 724 N MET A 170 1.631 0.603 6.604 1.00 0.00 N ATOM 725 CA MET A 170 2.349 1.038 5.419 1.00 0.00 C ATOM 726 C MET A 170 3.819 0.727 5.648 1.00 0.00 C ATOM 727 O MET A 170 4.229 0.522 6.786 1.00 0.00 O ATOM 728 CB MET A 170 2.174 2.548 5.264 1.00 0.00 C ATOM 729 CG MET A 170 0.731 2.972 5.009 1.00 0.00 C ATOM 730 SD MET A 170 0.297 3.245 3.273 1.00 0.00 S ATOM 731 CE MET A 170 0.312 1.555 2.642 1.00 0.00 C ATOM 0 H MET A 170 2.017 0.982 7.469 1.00 0.00 H new ATOM 0 HA MET A 170 1.979 0.537 4.524 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.535 3.042 6.166 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.797 2.895 4.440 1.00 0.00 H new ATOM 0 HG2 MET A 170 0.068 2.208 5.416 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.537 3.890 5.563 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.349 1.483 1.778 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.326 1.286 2.347 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.032 0.873 3.420 1.00 0.00 H new ATOM 741 N VAL A 171 4.625 0.691 4.588 1.00 0.00 N ATOM 742 CA VAL A 171 6.059 0.516 4.753 1.00 0.00 C ATOM 743 C VAL A 171 6.593 1.618 5.648 1.00 0.00 C ATOM 744 O VAL A 171 7.635 1.474 6.285 1.00 0.00 O ATOM 745 CB VAL A 171 6.765 0.556 3.407 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.752 1.978 2.865 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.214 0.114 3.525 1.00 0.00 C ATOM 0 H VAL A 171 4.312 0.780 3.621 1.00 0.00 H new ATOM 0 HA VAL A 171 6.248 -0.456 5.208 1.00 0.00 H new ATOM 0 HB VAL A 171 6.236 -0.124 2.739 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.259 2.004 1.900 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.721 2.311 2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.267 2.638 3.563 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.688 0.155 2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.742 0.777 4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.253 -0.907 3.905 1.00 0.00 H new ATOM 757 N ALA A 172 5.856 2.731 5.682 1.00 0.00 N ATOM 758 CA ALA A 172 6.195 3.874 6.492 1.00 0.00 C ATOM 759 C ALA A 172 6.210 3.517 7.976 1.00 0.00 C ATOM 760 O ALA A 172 6.667 4.294 8.809 1.00 0.00 O ATOM 761 CB ALA A 172 5.175 4.971 6.225 1.00 0.00 C ATOM 0 H ALA A 172 5.002 2.852 5.138 1.00 0.00 H new ATOM 0 HA ALA A 172 7.196 4.216 6.230 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.415 5.846 6.830 1.00 0.00 H new ATOM 0 HB2 ALA A 172 5.200 5.242 5.169 1.00 0.00 H new ATOM 0 HB3 ALA A 172 4.179 4.613 6.484 1.00 0.00 H new ATOM 767 N SER A 173 5.703 2.329 8.294 1.00 0.00 N ATOM 768 CA SER A 173 5.580 1.840 9.655 1.00 0.00 C ATOM 769 C SER A 173 5.790 0.331 9.722 1.00 0.00 C ATOM 770 O SER A 173 5.482 -0.283 10.742 1.00 0.00 O ATOM 771 CB SER A 173 4.187 2.187 10.176 1.00 0.00 C ATOM 772 OG SER A 173 4.237 2.452 11.558 1.00 0.00 O ATOM 0 H SER A 173 5.361 1.670 7.595 1.00 0.00 H new ATOM 0 HA SER A 173 6.346 2.313 10.269 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.798 3.056 9.645 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.502 1.362 9.981 1.00 0.00 H new ATOM 0 HG SER A 173 3.339 2.675 11.881 1.00 0.00 H new ATOM 778 N CYS A 174 6.305 -0.275 8.642 1.00 0.00 N ATOM 779 CA CYS A 174 6.438 -1.731 8.596 1.00 0.00 C ATOM 780 C CYS A 174 7.161 -2.233 9.844 1.00 0.00 C ATOM 781 O CYS A 174 8.217 -1.708 10.198 1.00 0.00 O ATOM 782 CB CYS A 174 7.156 -2.193 7.327 1.00 0.00 C ATOM 783 SG CYS A 174 6.852 -3.967 7.100 1.00 0.00 S ATOM 0 H CYS A 174 6.629 0.212 7.807 1.00 0.00 H new ATOM 0 HA CYS A 174 5.436 -2.160 8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.795 -1.634 6.464 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.226 -2.000 7.407 1.00 0.00 H new ATOM 0 HG CYS A 174 6.073 -4.146 6.075 1.00 0.00 H new ATOM 788 N PRO A 175 6.614 -3.245 10.523 1.00 0.00 N ATOM 789 CA PRO A 175 7.217 -3.824 11.707 1.00 0.00 C ATOM 790 C PRO A 175 8.455 -4.627 11.325 1.00 0.00 C ATOM 791 O PRO A 175 9.254 -4.976 12.187 1.00 0.00 O ATOM 792 CB PRO A 175 6.136 -4.731 12.293 1.00 0.00 C ATOM 793 CG PRO A 175 5.348 -5.165 11.064 1.00 0.00 C ATOM 794 CD PRO A 175 5.372 -3.918 10.198 1.00 0.00 C ATOM 0 HA PRO A 175 7.543 -3.069 12.423 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.566 -5.584 12.818 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.508 -4.200 13.008 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.813 -6.015 10.564 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.331 -5.462 11.319 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.330 -4.174 9.139 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.513 -3.279 10.406 1.00 0.00 H new ATOM 802 N LEU A 176 8.620 -4.925 10.029 1.00 0.00 N ATOM 803 CA LEU A 176 9.763 -5.690 9.579 1.00 0.00 C ATOM 804 C LEU A 176 10.936 -4.759 9.334 1.00 0.00 C ATOM 805 O LEU A 176 12.022 -4.995 9.852 1.00 0.00 O ATOM 806 CB LEU A 176 9.418 -6.411 8.277 1.00 0.00 C ATOM 807 CG LEU A 176 8.131 -7.221 8.368 1.00 0.00 C ATOM 808 CD1 LEU A 176 7.920 -7.941 7.044 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.228 -8.240 9.496 1.00 0.00 C ATOM 0 H LEU A 176 7.976 -4.645 9.289 1.00 0.00 H new ATOM 0 HA LEU A 176 10.027 -6.420 10.344 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.323 -5.678 7.476 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.240 -7.074 8.007 1.00 0.00 H new ATOM 0 HG LEU A 176 7.292 -6.556 8.574 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.002 -8.527 7.091 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.843 -7.209 6.240 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.764 -8.604 6.852 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.302 -8.812 9.550 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.061 -8.916 9.305 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.390 -7.722 10.441 1.00 0.00 H new ATOM 821 N LYS A 177 10.744 -3.698 8.550 1.00 0.00 N ATOM 822 CA LYS A 177 11.865 -2.844 8.185 1.00 0.00 C ATOM 823 C LYS A 177 12.556 -2.283 9.416 1.00 0.00 C ATOM 824 O LYS A 177 13.706 -1.866 9.343 1.00 0.00 O ATOM 825 CB LYS A 177 11.398 -1.722 7.258 1.00 0.00 C ATOM 826 CG LYS A 177 10.714 -0.614 8.044 1.00 0.00 C ATOM 827 CD LYS A 177 10.379 0.571 7.139 1.00 0.00 C ATOM 828 CE LYS A 177 11.643 1.279 6.637 1.00 0.00 C ATOM 829 NZ LYS A 177 12.305 2.037 7.717 1.00 0.00 N ATOM 0 H LYS A 177 9.842 -3.417 8.165 1.00 0.00 H new ATOM 0 HA LYS A 177 12.595 -3.452 7.650 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.251 -1.315 6.716 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.710 -2.123 6.514 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.801 -0.997 8.501 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.363 -0.285 8.856 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.794 0.224 6.287 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.757 1.281 7.685 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.336 0.543 6.230 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.383 1.956 5.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.286 3.052 7.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.804 1.873 8.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 13.292 1.721 7.809 1.00 0.00 H new ATOM 843 N ALA A 178 11.863 -2.266 10.555 1.00 0.00 N ATOM 844 CA ALA A 178 12.423 -1.782 11.802 1.00 0.00 C ATOM 845 C ALA A 178 13.605 -2.646 12.254 1.00 0.00 C ATOM 846 O ALA A 178 14.356 -2.266 13.151 1.00 0.00 O ATOM 847 CB ALA A 178 11.327 -1.846 12.857 1.00 0.00 C ATOM 0 H ALA A 178 10.898 -2.589 10.632 1.00 0.00 H new ATOM 0 HA ALA A 178 12.786 -0.764 11.663 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.717 -1.488 13.809 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.489 -1.220 12.550 1.00 0.00 H new ATOM 0 HB3 ALA A 178 10.989 -2.876 12.968 1.00 0.00 H new ATOM 853 N GLN A 179 13.745 -3.808 11.618 1.00 0.00 N ATOM 854 CA GLN A 179 14.767 -4.802 11.906 1.00 0.00 C ATOM 855 C GLN A 179 15.336 -5.374 10.607 1.00 0.00 C ATOM 856 O GLN A 179 16.081 -6.351 10.648 1.00 0.00 O ATOM 857 CB GLN A 179 14.155 -5.904 12.785 1.00 0.00 C ATOM 858 CG GLN A 179 12.884 -6.454 12.127 1.00 0.00 C ATOM 859 CD GLN A 179 12.232 -7.596 12.883 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.743 -8.064 13.898 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.086 -8.048 12.382 1.00 0.00 N ATOM 0 H GLN A 179 13.124 -4.090 10.860 1.00 0.00 H new ATOM 0 HA GLN A 179 15.594 -4.340 12.445 1.00 0.00 H new ATOM 0 HB2 GLN A 179 14.877 -6.708 12.930 1.00 0.00 H new ATOM 0 HB3 GLN A 179 13.920 -5.505 13.772 1.00 0.00 H new ATOM 0 HG2 GLN A 179 12.163 -5.643 12.024 1.00 0.00 H new ATOM 0 HG3 GLN A 179 13.128 -6.793 11.120 1.00 0.00 H new ATOM 0 HE21 GLN A 179 10.699 -7.629 11.537 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.595 -8.814 12.843 1.00 0.00 H new ATOM 870 N GLN A 180 14.998 -4.779 9.454 1.00 0.00 N ATOM 871 CA GLN A 180 15.539 -5.205 8.163 1.00 0.00 C ATOM 872 C GLN A 180 16.133 -4.030 7.389 1.00 0.00 C ATOM 873 O GLN A 180 16.946 -4.235 6.488 1.00 0.00 O ATOM 874 CB GLN A 180 14.454 -5.834 7.284 1.00 0.00 C ATOM 875 CG GLN A 180 13.469 -6.741 8.010 1.00 0.00 C ATOM 876 CD GLN A 180 13.203 -8.020 7.231 1.00 0.00 C ATOM 877 OE1 GLN A 180 12.431 -8.031 6.278 1.00 0.00 O ATOM 878 NE2 GLN A 180 13.843 -9.111 7.629 1.00 0.00 N ATOM 0 H GLN A 180 14.347 -3.996 9.394 1.00 0.00 H new ATOM 0 HA GLN A 180 16.315 -5.937 8.386 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.895 -5.034 6.798 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.938 -6.410 6.495 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.862 -6.990 8.996 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.531 -6.208 8.166 1.00 0.00 H new ATOM 0 HE21 GLN A 180 14.478 -9.067 8.426 1.00 0.00 H new ATOM 0 HE22 GLN A 180 13.700 -9.994 7.138 1.00 0.00 H new ATOM 887 N GLY A 181 15.736 -2.804 7.732 1.00 0.00 N ATOM 888 CA GLY A 181 16.187 -1.608 7.040 1.00 0.00 C ATOM 889 C GLY A 181 15.618 -0.347 7.693 1.00 0.00 C ATOM 890 O GLY A 181 14.899 0.402 7.038 1.00 0.00 O ATOM 0 H GLY A 181 15.091 -2.618 8.500 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.276 -1.567 7.050 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.880 -1.651 5.995 1.00 0.00 H new