USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=13 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 140:sc= 0.0804 USER MOD Set 1.2: A 164 CYS SG : rot -62:sc= 0.941 USER MOD Set 1.3: A 166 SER OG : rot 104:sc= 1.2 USER MOD Set 1.4: A 169 HIS : no HD1:sc= -2.88 K(o=-2.1,f=-10!) USER MOD Set 1.5: A 174 CYS SG : rot 101:sc= -1.43! USER MOD Set 2.1: A 139 CYS SG : rot -145:sc= 0.709 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.0258 X(o=0.02,f=-0.24) USER MOD Set 2.3: A 142 CYS SG : rot -127:sc= 1.3 USER MOD Set 2.4: A 147 HIS : no HE2:sc= 0.42 K(o=0.02,f=-7!) USER MOD Set 2.5: A 152 CYS SG : rot -110:sc= -2.44! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0627 X(o=-0.063,f=-0.002) 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=-0.00371 X(o=-0.0037,f=-0.011) USER MOD Single : A 165 GLN : amide:sc= -0.877 X(o=-0.88,f=-0.9) USER MOD Single : A 168 SER OG : rot 180:sc= 0 USER MOD Single : A 170 MET CE :methyl 161:sc= -0.497 (180deg=-1.31) USER MOD Single : A 173 SER OG : rot -47:sc= 0.156 USER MOD Single : A 177 LYS NZ :NH3+ -119:sc= 0.418 (180deg=-0.000783) USER MOD Single : A 179 GLN : amide:sc= -0.407 K(o=-0.41,f=-2.5!) USER MOD Single : A 180 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.175 3.592 -7.885 1.00 0.00 N ATOM 258 CA CYS A 139 -0.231 3.891 -8.107 1.00 0.00 C ATOM 259 C CYS A 139 -1.003 3.761 -6.790 1.00 0.00 C ATOM 260 O CYS A 139 -1.113 2.670 -6.233 1.00 0.00 O ATOM 261 CB CYS A 139 -0.761 2.952 -9.197 1.00 0.00 C ATOM 262 SG CYS A 139 -2.571 2.915 -9.204 1.00 0.00 S ATOM 0 HA CYS A 139 -0.364 4.917 -8.449 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.397 3.279 -10.171 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.374 1.946 -9.034 1.00 0.00 H new ATOM 0 HG CYS A 139 -2.979 1.722 -9.521 1.00 0.00 H new ATOM 267 N TYR A 140 -1.528 4.880 -6.290 1.00 0.00 N ATOM 268 CA TYR A 140 -2.257 4.918 -5.036 1.00 0.00 C ATOM 269 C TYR A 140 -3.602 4.198 -5.127 1.00 0.00 C ATOM 270 O TYR A 140 -4.371 4.235 -4.167 1.00 0.00 O ATOM 271 CB TYR A 140 -2.471 6.372 -4.603 1.00 0.00 C ATOM 272 CG TYR A 140 -1.204 7.132 -4.280 1.00 0.00 C ATOM 273 CD1 TYR A 140 -0.216 6.558 -3.468 1.00 0.00 C ATOM 274 CD2 TYR A 140 -1.024 8.425 -4.799 1.00 0.00 C ATOM 275 CE1 TYR A 140 0.951 7.276 -3.167 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.136 9.152 -4.496 1.00 0.00 C ATOM 277 CZ TYR A 140 1.131 8.575 -3.679 1.00 0.00 C ATOM 278 OH TYR A 140 2.262 9.276 -3.384 1.00 0.00 O ATOM 0 H TYR A 140 -1.455 5.787 -6.751 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.657 4.394 -4.292 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -3.001 6.898 -5.397 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -3.118 6.383 -3.726 1.00 0.00 H new ATOM 0 HD1 TYR A 140 -0.353 5.562 -3.074 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.782 8.861 -5.434 1.00 0.00 H new ATOM 0 HE1 TYR A 140 1.712 6.832 -2.542 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.267 10.150 -4.887 1.00 0.00 H new ATOM 0 HH TYR A 140 2.226 10.154 -3.819 1.00 0.00 H new ATOM 288 N ASN A 141 -3.900 3.552 -6.256 1.00 0.00 N ATOM 289 CA ASN A 141 -5.176 2.884 -6.424 1.00 0.00 C ATOM 290 C ASN A 141 -5.020 1.375 -6.631 1.00 0.00 C ATOM 291 O ASN A 141 -5.951 0.637 -6.319 1.00 0.00 O ATOM 292 CB ASN A 141 -5.907 3.532 -7.602 1.00 0.00 C ATOM 293 CG ASN A 141 -7.335 3.035 -7.732 1.00 0.00 C ATOM 294 OD1 ASN A 141 -8.242 3.610 -7.135 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.540 1.978 -8.505 1.00 0.00 N ATOM 0 H ASN A 141 -3.274 3.482 -7.058 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.759 3.001 -5.511 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.911 4.614 -7.474 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.365 3.322 -8.524 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.483 1.609 -8.624 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.755 1.534 -8.981 1.00 0.00 H new ATOM 302 N CYS A 142 -3.876 0.909 -7.151 1.00 0.00 N ATOM 303 CA CYS A 142 -3.617 -0.512 -7.293 1.00 0.00 C ATOM 304 C CYS A 142 -2.316 -0.912 -6.612 1.00 0.00 C ATOM 305 O CYS A 142 -2.240 -1.951 -5.957 1.00 0.00 O ATOM 306 CB CYS A 142 -3.660 -0.887 -8.771 1.00 0.00 C ATOM 307 SG CYS A 142 -2.121 -0.451 -9.607 1.00 0.00 S ATOM 0 H CYS A 142 -3.118 1.507 -7.479 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.397 -1.078 -6.783 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.839 -1.957 -8.871 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.494 -0.378 -9.253 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.385 0.278 -10.650 1.00 0.00 H new ATOM 312 N GLY A 143 -1.292 -0.073 -6.780 1.00 0.00 N ATOM 313 CA GLY A 143 0.034 -0.316 -6.248 1.00 0.00 C ATOM 314 C GLY A 143 1.039 -0.620 -7.358 1.00 0.00 C ATOM 315 O GLY A 143 2.125 -1.120 -7.073 1.00 0.00 O ATOM 0 H GLY A 143 -1.370 0.803 -7.297 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.366 0.556 -5.685 1.00 0.00 H new ATOM 0 HA3 GLY A 143 -0.001 -1.152 -5.549 1.00 0.00 H new ATOM 319 N GLY A 144 0.700 -0.326 -8.617 1.00 0.00 N ATOM 320 CA GLY A 144 1.591 -0.547 -9.744 1.00 0.00 C ATOM 321 C GLY A 144 2.533 0.628 -9.941 1.00 0.00 C ATOM 322 O GLY A 144 2.266 1.732 -9.474 1.00 0.00 O ATOM 0 H GLY A 144 -0.203 0.072 -8.876 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.169 -1.456 -9.580 1.00 0.00 H new ATOM 0 HA3 GLY A 144 1.004 -0.701 -10.650 1.00 0.00 H new ATOM 326 N LEU A 145 3.647 0.411 -10.631 1.00 0.00 N ATOM 327 CA LEU A 145 4.735 1.383 -10.689 1.00 0.00 C ATOM 328 C LEU A 145 4.829 2.028 -12.064 1.00 0.00 C ATOM 329 O LEU A 145 5.384 3.117 -12.207 1.00 0.00 O ATOM 330 CB LEU A 145 6.079 0.723 -10.359 1.00 0.00 C ATOM 331 CG LEU A 145 6.072 -0.804 -10.466 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.502 -1.322 -10.555 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.432 -1.424 -9.221 1.00 0.00 C ATOM 0 H LEU A 145 3.822 -0.440 -11.165 1.00 0.00 H new ATOM 0 HA LEU A 145 4.514 2.151 -9.948 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.840 1.119 -11.031 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.370 1.004 -9.347 1.00 0.00 H new ATOM 0 HG LEU A 145 5.505 -1.077 -11.356 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.491 -2.409 -10.631 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.987 -0.902 -11.436 1.00 0.00 H new ATOM 0 HD13 LEU A 145 8.052 -1.026 -9.662 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.435 -2.510 -9.313 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.000 -1.133 -8.337 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.405 -1.071 -9.125 1.00 0.00 H new ATOM 345 N ASP A 146 4.287 1.363 -13.082 1.00 0.00 N ATOM 346 CA ASP A 146 4.325 1.851 -14.448 1.00 0.00 C ATOM 347 C ASP A 146 3.297 2.963 -14.673 1.00 0.00 C ATOM 348 O ASP A 146 3.224 3.530 -15.763 1.00 0.00 O ATOM 349 CB ASP A 146 4.060 0.660 -15.365 1.00 0.00 C ATOM 350 CG ASP A 146 3.973 1.063 -16.833 1.00 0.00 C ATOM 351 OD1 ASP A 146 5.010 1.503 -17.376 1.00 0.00 O ATOM 352 OD2 ASP A 146 2.862 0.929 -17.395 1.00 0.00 O ATOM 0 H ASP A 146 3.809 0.468 -12.976 1.00 0.00 H new ATOM 0 HA ASP A 146 5.300 2.288 -14.665 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.855 -0.075 -15.240 1.00 0.00 H new ATOM 0 HB3 ASP A 146 3.129 0.177 -15.068 1.00 0.00 H new ATOM 357 N HIS A 147 2.501 3.283 -13.652 1.00 0.00 N ATOM 358 CA HIS A 147 1.414 4.241 -13.789 1.00 0.00 C ATOM 359 C HIS A 147 1.029 4.844 -12.433 1.00 0.00 C ATOM 360 O HIS A 147 1.672 4.567 -11.425 1.00 0.00 O ATOM 361 CB HIS A 147 0.218 3.516 -14.409 1.00 0.00 C ATOM 362 CG HIS A 147 -0.338 2.426 -13.530 1.00 0.00 C ATOM 363 ND1 HIS A 147 0.161 1.154 -13.376 1.00 0.00 N ATOM 364 CD2 HIS A 147 -1.442 2.523 -12.724 1.00 0.00 C ATOM 365 CE1 HIS A 147 -0.624 0.506 -12.498 1.00 0.00 C ATOM 366 NE2 HIS A 147 -1.629 1.298 -12.081 1.00 0.00 N ATOM 0 H HIS A 147 2.594 2.887 -12.717 1.00 0.00 H new ATOM 0 HA HIS A 147 1.733 5.065 -14.428 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -0.569 4.241 -14.619 1.00 0.00 H new ATOM 0 HB3 HIS A 147 0.518 3.085 -15.364 1.00 0.00 H new ATOM 0 HD1 HIS A 147 0.981 0.770 -13.845 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.063 3.399 -12.606 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.469 -0.512 -12.172 1.00 0.00 H new ATOM 374 N HIS A 148 -0.021 5.662 -12.425 1.00 0.00 N ATOM 375 CA HIS A 148 -0.536 6.301 -11.222 1.00 0.00 C ATOM 376 C HIS A 148 -2.034 6.022 -11.069 1.00 0.00 C ATOM 377 O HIS A 148 -2.673 5.516 -11.988 1.00 0.00 O ATOM 378 CB HIS A 148 -0.262 7.803 -11.283 1.00 0.00 C ATOM 379 CG HIS A 148 1.192 8.154 -11.135 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.873 9.119 -11.881 1.00 0.00 N ATOM 381 CD2 HIS A 148 2.051 7.586 -10.238 1.00 0.00 C ATOM 382 CE1 HIS A 148 3.130 9.110 -11.405 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.267 8.200 -10.421 1.00 0.00 N ATOM 0 H HIS A 148 -0.544 5.901 -13.268 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.029 5.889 -10.350 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -0.627 8.192 -12.234 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -0.829 8.300 -10.496 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.820 6.808 -9.525 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.925 9.748 -11.764 1.00 0.00 H new ATOM 0 HE2 HIS A 148 4.123 8.002 -9.903 1.00 0.00 H new ATOM 391 N ALA A 149 -2.585 6.359 -9.905 1.00 0.00 N ATOM 392 CA ALA A 149 -3.963 6.056 -9.557 1.00 0.00 C ATOM 393 C ALA A 149 -4.953 6.623 -10.573 1.00 0.00 C ATOM 394 O ALA A 149 -5.986 6.016 -10.847 1.00 0.00 O ATOM 395 CB ALA A 149 -4.233 6.622 -8.165 1.00 0.00 C ATOM 0 H ALA A 149 -2.078 6.855 -9.172 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.103 4.975 -9.565 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -5.263 6.408 -7.879 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.554 6.162 -7.447 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -4.076 7.701 -8.174 1.00 0.00 H new ATOM 401 N LYS A 150 -4.632 7.791 -11.133 1.00 0.00 N ATOM 402 CA LYS A 150 -5.462 8.451 -12.133 1.00 0.00 C ATOM 403 C LYS A 150 -5.425 7.738 -13.479 1.00 0.00 C ATOM 404 O LYS A 150 -6.290 7.940 -14.331 1.00 0.00 O ATOM 405 CB LYS A 150 -4.969 9.883 -12.278 1.00 0.00 C ATOM 406 CG LYS A 150 -3.487 9.918 -12.678 1.00 0.00 C ATOM 407 CD LYS A 150 -2.910 11.304 -12.408 1.00 0.00 C ATOM 408 CE LYS A 150 -2.858 11.535 -10.903 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.538 12.945 -10.600 1.00 0.00 N ATOM 0 H LYS A 150 -3.783 8.306 -10.901 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.500 8.428 -11.802 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.564 10.402 -13.029 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.108 10.416 -11.337 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -2.932 9.167 -12.116 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.380 9.669 -13.734 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -1.911 11.386 -12.836 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.525 12.067 -12.885 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -3.817 11.271 -10.457 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.108 10.883 -10.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.508 13.080 -9.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.612 13.186 -11.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.268 13.562 -11.009 1.00 0.00 H new ATOM 423 N GLU A 151 -4.414 6.893 -13.667 1.00 0.00 N ATOM 424 CA GLU A 151 -4.249 6.100 -14.881 1.00 0.00 C ATOM 425 C GLU A 151 -4.691 4.661 -14.666 1.00 0.00 C ATOM 426 O GLU A 151 -4.771 3.883 -15.616 1.00 0.00 O ATOM 427 CB GLU A 151 -2.776 6.085 -15.296 1.00 0.00 C ATOM 428 CG GLU A 151 -2.154 7.479 -15.249 1.00 0.00 C ATOM 429 CD GLU A 151 -0.733 7.445 -15.784 1.00 0.00 C ATOM 430 OE1 GLU A 151 0.168 7.098 -14.993 1.00 0.00 O ATOM 431 OE2 GLU A 151 -0.554 7.761 -16.983 1.00 0.00 O ATOM 0 H GLU A 151 -3.681 6.739 -12.975 1.00 0.00 H new ATOM 0 HA GLU A 151 -4.866 6.556 -15.656 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.220 5.418 -14.637 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -2.688 5.682 -16.305 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -2.754 8.172 -15.839 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.154 7.850 -14.224 1.00 0.00 H new ATOM 438 N CYS A 152 -4.974 4.303 -13.412 1.00 0.00 N ATOM 439 CA CYS A 152 -5.361 2.960 -13.042 1.00 0.00 C ATOM 440 C CYS A 152 -6.653 2.531 -13.738 1.00 0.00 C ATOM 441 O CYS A 152 -7.393 3.373 -14.247 1.00 0.00 O ATOM 442 CB CYS A 152 -5.468 2.880 -11.524 1.00 0.00 C ATOM 443 SG CYS A 152 -5.047 1.192 -11.033 1.00 0.00 S ATOM 0 H CYS A 152 -4.938 4.951 -12.625 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.598 2.258 -13.378 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -4.792 3.595 -11.055 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.477 3.133 -11.198 1.00 0.00 H new ATOM 0 HG CYS A 152 -6.114 0.586 -10.605 1.00 0.00 H new ATOM 570 N LYS A 160 -1.239 -1.577 -0.186 1.00 0.00 N ATOM 571 CA LYS A 160 -0.495 -2.431 0.726 1.00 0.00 C ATOM 572 C LYS A 160 0.867 -1.836 1.055 1.00 0.00 C ATOM 573 O LYS A 160 1.379 -0.977 0.334 1.00 0.00 O ATOM 574 CB LYS A 160 -0.284 -3.791 0.059 1.00 0.00 C ATOM 575 CG LYS A 160 -1.603 -4.521 -0.172 1.00 0.00 C ATOM 576 CD LYS A 160 -1.470 -5.552 -1.289 1.00 0.00 C ATOM 577 CE LYS A 160 -2.688 -5.397 -2.202 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.638 -6.357 -3.318 1.00 0.00 N ATOM 0 HA LYS A 160 -1.064 -2.528 1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.226 -3.653 -0.894 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.366 -4.404 0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.915 -5.015 0.748 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.381 -3.801 -0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.548 -5.395 -1.849 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.425 -6.560 -0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.600 -5.551 -1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.726 -4.381 -2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.475 -6.231 -3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.778 -6.192 -3.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.625 -7.326 -2.942 1.00 0.00 H new ATOM 592 N CYS A 161 1.450 -2.309 2.157 1.00 0.00 N ATOM 593 CA CYS A 161 2.803 -1.984 2.559 1.00 0.00 C ATOM 594 C CYS A 161 3.775 -2.357 1.432 1.00 0.00 C ATOM 595 O CYS A 161 3.742 -3.476 0.926 1.00 0.00 O ATOM 596 CB CYS A 161 3.066 -2.770 3.847 1.00 0.00 C ATOM 597 SG CYS A 161 4.767 -2.584 4.422 1.00 0.00 S ATOM 0 H CYS A 161 0.978 -2.941 2.803 1.00 0.00 H new ATOM 0 HA CYS A 161 2.943 -0.919 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.382 -2.430 4.625 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.855 -3.826 3.676 1.00 0.00 H new ATOM 0 HG CYS A 161 4.778 -2.474 5.717 1.00 0.00 H new ATOM 602 N HIS A 162 4.645 -1.422 1.033 1.00 0.00 N ATOM 603 CA HIS A 162 5.664 -1.652 0.008 1.00 0.00 C ATOM 604 C HIS A 162 6.742 -2.607 0.509 1.00 0.00 C ATOM 605 O HIS A 162 7.775 -2.763 -0.140 1.00 0.00 O ATOM 606 CB HIS A 162 6.335 -0.326 -0.372 1.00 0.00 C ATOM 607 CG HIS A 162 5.456 0.655 -1.104 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.538 0.333 -2.110 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.449 2.005 -0.901 1.00 0.00 C ATOM 610 CE1 HIS A 162 4.007 1.511 -2.488 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.525 2.524 -1.774 1.00 0.00 N ATOM 0 H HIS A 162 4.660 -0.477 1.417 1.00 0.00 H new ATOM 0 HA HIS A 162 5.167 -2.090 -0.858 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.703 0.149 0.537 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.204 -0.543 -0.993 1.00 0.00 H new ATOM 0 HD2 HIS A 162 6.051 2.556 -0.194 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.263 1.626 -3.263 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.275 3.509 -1.865 1.00 0.00 H new ATOM 619 N PHE A 163 6.519 -3.243 1.661 1.00 0.00 N ATOM 620 CA PHE A 163 7.564 -3.981 2.343 1.00 0.00 C ATOM 621 C PHE A 163 7.133 -5.377 2.755 1.00 0.00 C ATOM 622 O PHE A 163 7.927 -6.315 2.680 1.00 0.00 O ATOM 623 CB PHE A 163 7.894 -3.165 3.583 1.00 0.00 C ATOM 624 CG PHE A 163 9.291 -3.331 4.107 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.620 -4.448 4.877 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.248 -2.352 3.817 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.941 -4.602 5.330 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.553 -2.493 4.281 1.00 0.00 C ATOM 629 CZ PHE A 163 11.905 -3.629 5.022 1.00 0.00 C ATOM 0 H PHE A 163 5.617 -3.257 2.137 1.00 0.00 H new ATOM 0 HA PHE A 163 8.416 -4.117 1.677 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.731 -2.111 3.358 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.193 -3.435 4.373 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.869 -5.184 5.121 1.00 0.00 H new ATOM 0 HD2 PHE A 163 9.974 -1.486 3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.215 -5.468 5.915 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.290 -1.732 4.071 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.923 -3.757 5.358 1.00 0.00 H new ATOM 639 N CYS A 164 5.876 -5.521 3.188 1.00 0.00 N ATOM 640 CA CYS A 164 5.330 -6.812 3.577 1.00 0.00 C ATOM 641 C CYS A 164 3.951 -7.043 2.954 1.00 0.00 C ATOM 642 O CYS A 164 3.283 -8.032 3.236 1.00 0.00 O ATOM 643 CB CYS A 164 5.255 -6.827 5.089 1.00 0.00 C ATOM 644 SG CYS A 164 3.979 -5.659 5.591 1.00 0.00 S ATOM 0 H CYS A 164 5.217 -4.747 3.276 1.00 0.00 H new ATOM 0 HA CYS A 164 5.968 -7.619 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.019 -7.828 5.449 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.217 -6.551 5.522 1.00 0.00 H new ATOM 0 HG CYS A 164 4.307 -4.463 5.200 1.00 0.00 H new ATOM 649 N GLN A 165 3.539 -6.108 2.095 1.00 0.00 N ATOM 650 CA GLN A 165 2.250 -6.092 1.415 1.00 0.00 C ATOM 651 C GLN A 165 1.063 -6.187 2.382 1.00 0.00 C ATOM 652 O GLN A 165 -0.023 -6.606 1.985 1.00 0.00 O ATOM 653 CB GLN A 165 2.191 -7.143 0.302 1.00 0.00 C ATOM 654 CG GLN A 165 3.109 -6.785 -0.870 1.00 0.00 C ATOM 655 CD GLN A 165 4.592 -6.876 -0.510 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.148 -7.967 -0.403 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.245 -5.734 -0.314 1.00 0.00 N ATOM 0 H GLN A 165 4.122 -5.309 1.846 1.00 0.00 H new ATOM 0 HA GLN A 165 2.157 -5.116 0.939 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.478 -8.115 0.704 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.165 -7.236 -0.055 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.901 -7.453 -1.706 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.883 -5.773 -1.207 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.756 -4.844 -0.410 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.235 -5.748 -0.068 1.00 0.00 H new ATOM 666 N SER A 166 1.259 -5.807 3.647 1.00 0.00 N ATOM 667 CA SER A 166 0.193 -5.806 4.637 1.00 0.00 C ATOM 668 C SER A 166 -0.602 -4.499 4.581 1.00 0.00 C ATOM 669 O SER A 166 -0.085 -3.446 4.950 1.00 0.00 O ATOM 670 CB SER A 166 0.810 -5.961 6.029 1.00 0.00 C ATOM 671 OG SER A 166 1.551 -7.165 6.097 1.00 0.00 O ATOM 0 H SER A 166 2.160 -5.493 4.007 1.00 0.00 H new ATOM 0 HA SER A 166 -0.485 -6.633 4.425 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.459 -5.112 6.245 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.025 -5.964 6.786 1.00 0.00 H new ATOM 0 HG SER A 166 2.509 -6.963 6.046 1.00 0.00 H new ATOM 677 N ILE A 167 -1.855 -4.567 4.126 1.00 0.00 N ATOM 678 CA ILE A 167 -2.773 -3.431 4.114 1.00 0.00 C ATOM 679 C ILE A 167 -3.070 -2.912 5.519 1.00 0.00 C ATOM 680 O ILE A 167 -3.532 -1.783 5.673 1.00 0.00 O ATOM 681 CB ILE A 167 -4.100 -3.844 3.475 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.703 -5.023 4.244 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.845 -4.221 2.027 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.765 -5.734 3.422 1.00 0.00 C ATOM 0 H ILE A 167 -2.263 -5.423 3.752 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.288 -2.639 3.543 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.809 -3.017 3.513 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.915 -5.727 4.511 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.140 -4.666 5.176 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.783 -4.518 1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.429 -3.365 1.496 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.140 -5.051 1.986 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.173 -6.566 3.996 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.565 -5.035 3.178 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.320 -6.112 2.502 1.00 0.00 H new ATOM 696 N SER A 168 -2.805 -3.737 6.530 1.00 0.00 N ATOM 697 CA SER A 168 -2.921 -3.375 7.933 1.00 0.00 C ATOM 698 C SER A 168 -2.251 -2.030 8.190 1.00 0.00 C ATOM 699 O SER A 168 -2.830 -1.154 8.832 1.00 0.00 O ATOM 700 CB SER A 168 -2.329 -4.487 8.792 1.00 0.00 C ATOM 701 OG SER A 168 -2.423 -4.144 10.155 1.00 0.00 O ATOM 0 H SER A 168 -2.496 -4.699 6.388 1.00 0.00 H new ATOM 0 HA SER A 168 -3.971 -3.264 8.203 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.858 -5.422 8.606 1.00 0.00 H new ATOM 0 HB3 SER A 168 -1.286 -4.651 8.521 1.00 0.00 H new ATOM 0 HG SER A 168 -2.042 -4.864 10.700 1.00 0.00 H new ATOM 707 N HIS A 169 -1.019 -1.879 7.691 1.00 0.00 N ATOM 708 CA HIS A 169 -0.205 -0.690 7.881 1.00 0.00 C ATOM 709 C HIS A 169 0.369 -0.226 6.541 1.00 0.00 C ATOM 710 O HIS A 169 -0.144 -0.569 5.475 1.00 0.00 O ATOM 711 CB HIS A 169 0.898 -1.009 8.891 1.00 0.00 C ATOM 712 CG HIS A 169 1.748 -2.195 8.511 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.661 -3.454 9.051 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.747 -2.229 7.576 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.583 -4.222 8.451 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.280 -3.517 7.541 1.00 0.00 N ATOM 0 H HIS A 169 -0.558 -2.598 7.134 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.811 0.127 8.272 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.540 -0.135 9.002 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.444 -1.197 9.864 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.069 -1.397 6.967 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.744 -5.267 8.669 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.039 -3.854 6.949 1.00 0.00 H new ATOM 724 N MET A 170 1.441 0.560 6.592 1.00 0.00 N ATOM 725 CA MET A 170 2.161 1.041 5.429 1.00 0.00 C ATOM 726 C MET A 170 3.638 0.784 5.677 1.00 0.00 C ATOM 727 O MET A 170 4.034 0.550 6.819 1.00 0.00 O ATOM 728 CB MET A 170 1.953 2.548 5.295 1.00 0.00 C ATOM 729 CG MET A 170 0.502 2.951 5.049 1.00 0.00 C ATOM 730 SD MET A 170 0.053 3.223 3.314 1.00 0.00 S ATOM 731 CE MET A 170 0.230 1.551 2.652 1.00 0.00 C ATOM 0 H MET A 170 1.840 0.886 7.472 1.00 0.00 H new ATOM 0 HA MET A 170 1.812 0.541 4.526 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.307 3.036 6.203 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.567 2.918 4.474 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.147 2.176 5.457 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.297 3.865 5.607 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.318 1.472 1.713 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.285 1.339 2.476 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.170 0.832 3.367 1.00 0.00 H new ATOM 741 N VAL A 171 4.471 0.822 4.640 1.00 0.00 N ATOM 742 CA VAL A 171 5.914 0.704 4.823 1.00 0.00 C ATOM 743 C VAL A 171 6.385 1.830 5.725 1.00 0.00 C ATOM 744 O VAL A 171 7.433 1.739 6.356 1.00 0.00 O ATOM 745 CB VAL A 171 6.622 0.769 3.477 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.585 2.191 2.950 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.081 0.371 3.607 1.00 0.00 C ATOM 0 H VAL A 171 4.174 0.933 3.671 1.00 0.00 H new ATOM 0 HA VAL A 171 6.150 -0.255 5.283 1.00 0.00 H new ATOM 0 HB VAL A 171 6.110 0.083 2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.092 2.235 1.986 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.549 2.507 2.829 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.087 2.854 3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.562 0.427 2.630 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.583 1.049 4.298 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.148 -0.649 3.987 1.00 0.00 H new ATOM 757 N ALA A 172 5.590 2.898 5.777 1.00 0.00 N ATOM 758 CA ALA A 172 5.863 4.021 6.637 1.00 0.00 C ATOM 759 C ALA A 172 5.763 3.632 8.109 1.00 0.00 C ATOM 760 O ALA A 172 6.074 4.423 8.997 1.00 0.00 O ATOM 761 CB ALA A 172 4.861 5.114 6.315 1.00 0.00 C ATOM 0 H ALA A 172 4.742 2.997 5.220 1.00 0.00 H new ATOM 0 HA ALA A 172 6.881 4.370 6.464 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.047 5.977 6.954 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.965 5.407 5.270 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.851 4.744 6.489 1.00 0.00 H new ATOM 767 N SER A 173 5.319 2.397 8.350 1.00 0.00 N ATOM 768 CA SER A 173 5.090 1.845 9.671 1.00 0.00 C ATOM 769 C SER A 173 5.381 0.346 9.711 1.00 0.00 C ATOM 770 O SER A 173 5.032 -0.316 10.689 1.00 0.00 O ATOM 771 CB SER A 173 3.626 2.076 10.020 1.00 0.00 C ATOM 772 OG SER A 173 3.406 1.978 11.411 1.00 0.00 O ATOM 0 H SER A 173 5.104 1.738 7.601 1.00 0.00 H new ATOM 0 HA SER A 173 5.756 2.333 10.383 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.318 3.061 9.670 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.007 1.345 9.500 1.00 0.00 H new ATOM 0 HG SER A 173 3.851 1.176 11.757 1.00 0.00 H new ATOM 778 N CYS A 174 6.010 -0.204 8.663 1.00 0.00 N ATOM 779 CA CYS A 174 6.220 -1.652 8.604 1.00 0.00 C ATOM 780 C CYS A 174 6.920 -2.134 9.874 1.00 0.00 C ATOM 781 O CYS A 174 7.926 -1.553 10.277 1.00 0.00 O ATOM 782 CB CYS A 174 7.005 -2.055 7.360 1.00 0.00 C ATOM 783 SG CYS A 174 6.795 -3.834 7.086 1.00 0.00 S ATOM 0 H CYS A 174 6.373 0.318 7.865 1.00 0.00 H new ATOM 0 HA CYS A 174 5.244 -2.133 8.538 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.652 -1.496 6.494 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.061 -1.815 7.486 1.00 0.00 H new ATOM 0 HG CYS A 174 5.917 -4.028 6.148 1.00 0.00 H new ATOM 788 N PRO A 175 6.410 -3.187 10.516 1.00 0.00 N ATOM 789 CA PRO A 175 7.005 -3.753 11.712 1.00 0.00 C ATOM 790 C PRO A 175 8.269 -4.517 11.355 1.00 0.00 C ATOM 791 O PRO A 175 9.068 -4.818 12.244 1.00 0.00 O ATOM 792 CB PRO A 175 5.952 -4.711 12.255 1.00 0.00 C ATOM 793 CG PRO A 175 5.218 -5.167 10.996 1.00 0.00 C ATOM 794 CD PRO A 175 5.217 -3.912 10.137 1.00 0.00 C ATOM 0 HA PRO A 175 7.283 -2.988 12.437 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.404 -5.550 12.784 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.280 -4.216 12.957 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.731 -5.994 10.505 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.206 -5.507 11.218 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.229 -4.162 9.076 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.322 -3.316 10.314 1.00 0.00 H new ATOM 802 N LEU A 176 8.467 -4.833 10.070 1.00 0.00 N ATOM 803 CA LEU A 176 9.633 -5.578 9.642 1.00 0.00 C ATOM 804 C LEU A 176 10.817 -4.643 9.488 1.00 0.00 C ATOM 805 O LEU A 176 11.861 -4.865 10.092 1.00 0.00 O ATOM 806 CB LEU A 176 9.360 -6.237 8.292 1.00 0.00 C ATOM 807 CG LEU A 176 8.100 -7.097 8.315 1.00 0.00 C ATOM 808 CD1 LEU A 176 7.981 -7.778 6.962 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.206 -8.139 9.415 1.00 0.00 C ATOM 0 H LEU A 176 7.828 -4.580 9.316 1.00 0.00 H new ATOM 0 HA LEU A 176 9.854 -6.338 10.392 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.258 -5.467 7.528 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.214 -6.854 8.011 1.00 0.00 H new ATOM 0 HG LEU A 176 7.221 -6.483 8.510 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.088 -8.402 6.946 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.910 -7.023 6.179 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.860 -8.399 6.788 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.303 -8.750 9.426 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.072 -8.775 9.232 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.319 -7.641 10.378 1.00 0.00 H new ATOM 821 N LYS A 177 10.662 -3.590 8.682 1.00 0.00 N ATOM 822 CA LYS A 177 11.765 -2.696 8.365 1.00 0.00 C ATOM 823 C LYS A 177 12.398 -2.110 9.613 1.00 0.00 C ATOM 824 O LYS A 177 13.498 -1.567 9.549 1.00 0.00 O ATOM 825 CB LYS A 177 11.279 -1.591 7.438 1.00 0.00 C ATOM 826 CG LYS A 177 10.481 -0.580 8.238 1.00 0.00 C ATOM 827 CD LYS A 177 9.955 0.511 7.312 1.00 0.00 C ATOM 828 CE LYS A 177 11.058 1.372 6.699 1.00 0.00 C ATOM 829 NZ LYS A 177 11.599 2.340 7.669 1.00 0.00 N ATOM 0 H LYS A 177 9.778 -3.340 8.238 1.00 0.00 H new ATOM 0 HA LYS A 177 12.537 -3.278 7.861 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.128 -1.104 6.958 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.662 -2.012 6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.650 -1.075 8.741 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.107 -0.140 9.014 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.377 0.050 6.511 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.272 1.152 7.869 1.00 0.00 H new ATOM 0 HE2 LYS A 177 11.862 0.730 6.339 1.00 0.00 H new ATOM 0 HE3 LYS A 177 10.664 1.906 5.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 11.440 3.307 7.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.120 2.219 8.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.619 2.178 7.788 1.00 0.00 H new ATOM 843 N ALA A 178 11.712 -2.212 10.751 1.00 0.00 N ATOM 844 CA ALA A 178 12.224 -1.717 12.007 1.00 0.00 C ATOM 845 C ALA A 178 13.553 -2.372 12.369 1.00 0.00 C ATOM 846 O ALA A 178 14.288 -1.876 13.221 1.00 0.00 O ATOM 847 CB ALA A 178 11.184 -2.013 13.084 1.00 0.00 C ATOM 0 H ALA A 178 10.789 -2.641 10.817 1.00 0.00 H new ATOM 0 HA ALA A 178 12.407 -0.645 11.926 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.544 -1.650 14.047 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.248 -1.513 12.834 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.016 -3.088 13.142 1.00 0.00 H new ATOM 853 N GLN A 179 13.860 -3.494 11.717 1.00 0.00 N ATOM 854 CA GLN A 179 15.105 -4.209 11.894 1.00 0.00 C ATOM 855 C GLN A 179 15.615 -4.725 10.549 1.00 0.00 C ATOM 856 O GLN A 179 16.426 -5.651 10.505 1.00 0.00 O ATOM 857 CB GLN A 179 14.915 -5.333 12.921 1.00 0.00 C ATOM 858 CG GLN A 179 13.797 -6.303 12.526 1.00 0.00 C ATOM 859 CD GLN A 179 12.425 -5.867 13.020 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.297 -5.069 13.949 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.373 -6.386 12.394 1.00 0.00 N ATOM 0 H GLN A 179 13.233 -3.931 11.041 1.00 0.00 H new ATOM 0 HA GLN A 179 15.867 -3.534 12.284 1.00 0.00 H new ATOM 0 HB2 GLN A 179 15.849 -5.884 13.029 1.00 0.00 H new ATOM 0 HB3 GLN A 179 14.687 -4.898 13.894 1.00 0.00 H new ATOM 0 HG2 GLN A 179 13.773 -6.397 11.440 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.023 -7.291 12.926 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.510 -7.045 11.627 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.429 -6.125 12.680 1.00 0.00 H new ATOM 870 N GLN A 180 15.150 -4.126 9.446 1.00 0.00 N ATOM 871 CA GLN A 180 15.580 -4.495 8.101 1.00 0.00 C ATOM 872 C GLN A 180 15.914 -3.268 7.255 1.00 0.00 C ATOM 873 O GLN A 180 16.514 -3.395 6.192 1.00 0.00 O ATOM 874 CB GLN A 180 14.463 -5.260 7.388 1.00 0.00 C ATOM 875 CG GLN A 180 13.791 -6.313 8.261 1.00 0.00 C ATOM 876 CD GLN A 180 14.663 -7.547 8.469 1.00 0.00 C ATOM 877 OE1 GLN A 180 15.765 -7.642 7.940 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.166 -8.505 9.239 1.00 0.00 N ATOM 0 H GLN A 180 14.464 -3.371 9.466 1.00 0.00 H new ATOM 0 HA GLN A 180 16.473 -5.111 8.210 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.710 -4.551 7.045 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.874 -5.743 6.501 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.550 -5.876 9.230 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.848 -6.612 7.802 1.00 0.00 H new ATOM 0 HE21 GLN A 180 13.245 -8.392 9.663 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.704 -9.355 9.407 1.00 0.00 H new ATOM 887 N GLY A 181 15.523 -2.080 7.725 1.00 0.00 N ATOM 888 CA GLY A 181 15.723 -0.827 7.014 1.00 0.00 C ATOM 889 C GLY A 181 15.034 0.321 7.746 1.00 0.00 C ATOM 890 O GLY A 181 14.154 0.971 7.175 1.00 0.00 O ATOM 0 H GLY A 181 15.053 -1.967 8.623 1.00 0.00 H new ATOM 0 HA2 GLY A 181 16.789 -0.620 6.924 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.327 -0.910 6.002 1.00 0.00 H new