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 139:sc= -0.119! USER MOD Set 1.2: A 164 CYS SG : rot -60:sc= 0.937 USER MOD Set 1.3: A 166 SER OG : rot 103:sc= 1.42 USER MOD Set 1.4: A 168 SER OG : rot 74:sc= 0.101 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -3.4 K(o=-2.4,f=-11!) USER MOD Set 1.6: A 174 CYS SG : rot 101:sc= -1.37! USER MOD Set 2.1: A 139 CYS SG : rot 145:sc= 1.58 USER MOD Set 2.2: A 141 ASN : amide:sc= -0.244 X(o=0.61,f=0.72) USER MOD Set 2.3: A 142 CYS SG : rot -63:sc= 1.09 USER MOD Set 2.4: A 147 HIS : no HD1:sc= -0.0542 K(o=0.61,f=-5.6!) USER MOD Set 2.5: A 152 CYS SG : rot 121:sc= -1.76! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0637 X(o=-0.064,f=0) USER MOD Single : A 150 LYS NZ :NH3+ -171:sc=-0.00711 (180deg=-0.131) 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=-0.053) USER MOD Single : A 165 GLN : amide:sc= -0.682 X(o=-0.68,f=-0.88) USER MOD Single : A 170 MET CE :methyl 157:sc= -0.699 (180deg=-1.64!) USER MOD Single : A 173 SER OG : rot -50:sc= 0.0069 USER MOD Single : A 177 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0239) USER MOD Single : A 179 GLN : amide:sc= -0.4 K(o=-0.4,f=-2.6!) USER MOD Single : A 180 GLN : amide:sc= 0 X(o=0,f=0.15) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.659 2.562 -7.936 1.00 0.00 N ATOM 258 CA CYS A 139 0.296 3.015 -8.115 1.00 0.00 C ATOM 259 C CYS A 139 -0.433 3.048 -6.772 1.00 0.00 C ATOM 260 O CYS A 139 -0.572 2.030 -6.104 1.00 0.00 O ATOM 261 CB CYS A 139 -0.369 2.061 -9.123 1.00 0.00 C ATOM 262 SG CYS A 139 -2.168 2.249 -9.164 1.00 0.00 S ATOM 0 HA CYS A 139 0.260 4.033 -8.503 1.00 0.00 H new ATOM 0 HB2 CYS A 139 0.036 2.247 -10.118 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.119 1.032 -8.865 1.00 0.00 H new ATOM 0 HG CYS A 139 -2.596 2.062 -10.377 1.00 0.00 H new ATOM 267 N TYR A 140 -0.894 4.236 -6.383 1.00 0.00 N ATOM 268 CA TYR A 140 -1.632 4.435 -5.141 1.00 0.00 C ATOM 269 C TYR A 140 -3.042 3.846 -5.217 1.00 0.00 C ATOM 270 O TYR A 140 -3.799 3.953 -4.254 1.00 0.00 O ATOM 271 CB TYR A 140 -1.725 5.933 -4.851 1.00 0.00 C ATOM 272 CG TYR A 140 -0.485 6.585 -4.273 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.703 5.864 -4.070 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.537 7.943 -3.923 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.819 6.486 -3.495 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.575 8.576 -3.357 1.00 0.00 C ATOM 277 CZ TYR A 140 1.758 7.845 -3.129 1.00 0.00 C ATOM 278 OH TYR A 140 2.840 8.448 -2.560 1.00 0.00 O ATOM 0 H TYR A 140 -0.764 5.090 -6.925 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.097 3.920 -4.342 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -1.980 6.446 -5.779 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.551 6.097 -4.159 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.757 4.825 -4.359 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.444 8.505 -4.092 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.726 5.923 -3.332 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.527 9.623 -3.095 1.00 0.00 H new ATOM 0 HH TYR A 140 2.630 9.386 -2.370 1.00 0.00 H new ATOM 288 N ASN A 141 -3.412 3.221 -6.339 1.00 0.00 N ATOM 289 CA ASN A 141 -4.761 2.712 -6.521 1.00 0.00 C ATOM 290 C ASN A 141 -4.791 1.185 -6.551 1.00 0.00 C ATOM 291 O ASN A 141 -5.764 0.605 -6.094 1.00 0.00 O ATOM 292 CB ASN A 141 -5.335 3.297 -7.814 1.00 0.00 C ATOM 293 CG ASN A 141 -6.786 2.908 -8.023 1.00 0.00 C ATOM 294 OD1 ASN A 141 -7.687 3.682 -7.713 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.038 1.715 -8.550 1.00 0.00 N ATOM 0 H ASN A 141 -2.791 3.059 -7.131 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.373 3.019 -5.673 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.252 4.384 -7.788 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -4.742 2.952 -8.661 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.002 1.420 -8.707 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.268 1.094 -8.797 1.00 0.00 H new ATOM 302 N CYS A 142 -3.752 0.539 -7.082 1.00 0.00 N ATOM 303 CA CYS A 142 -3.698 -0.908 -7.130 1.00 0.00 C ATOM 304 C CYS A 142 -2.469 -1.438 -6.402 1.00 0.00 C ATOM 305 O CYS A 142 -2.534 -2.452 -5.707 1.00 0.00 O ATOM 306 CB CYS A 142 -3.776 -1.354 -8.588 1.00 0.00 C ATOM 307 SG CYS A 142 -2.178 -1.145 -9.400 1.00 0.00 S ATOM 0 H CYS A 142 -2.938 1.004 -7.484 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.551 -1.334 -6.602 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -4.082 -2.399 -8.639 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.535 -0.773 -9.112 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.866 0.117 -9.425 1.00 0.00 H new ATOM 312 N GLY A 143 -1.344 -0.739 -6.571 1.00 0.00 N ATOM 313 CA GLY A 143 -0.075 -1.118 -5.979 1.00 0.00 C ATOM 314 C GLY A 143 0.911 -1.604 -7.035 1.00 0.00 C ATOM 315 O GLY A 143 1.934 -2.197 -6.694 1.00 0.00 O ATOM 0 H GLY A 143 -1.296 0.113 -7.130 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.349 -0.266 -5.448 1.00 0.00 H new ATOM 0 HA3 GLY A 143 -0.237 -1.904 -5.241 1.00 0.00 H new ATOM 319 N GLY A 144 0.619 -1.359 -8.322 1.00 0.00 N ATOM 320 CA GLY A 144 1.500 -1.726 -9.414 1.00 0.00 C ATOM 321 C GLY A 144 2.663 -0.759 -9.531 1.00 0.00 C ATOM 322 O GLY A 144 2.647 0.306 -8.928 1.00 0.00 O ATOM 0 H GLY A 144 -0.240 -0.899 -8.623 1.00 0.00 H new ATOM 0 HA2 GLY A 144 1.878 -2.736 -9.256 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.939 -1.739 -10.348 1.00 0.00 H new ATOM 326 N LEU A 145 3.686 -1.115 -10.303 1.00 0.00 N ATOM 327 CA LEU A 145 4.902 -0.320 -10.409 1.00 0.00 C ATOM 328 C LEU A 145 5.095 0.208 -11.828 1.00 0.00 C ATOM 329 O LEU A 145 5.776 1.211 -12.035 1.00 0.00 O ATOM 330 CB LEU A 145 6.135 -1.136 -10.010 1.00 0.00 C ATOM 331 CG LEU A 145 5.917 -2.652 -10.012 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.262 -3.360 -10.043 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.200 -3.075 -8.729 1.00 0.00 C ATOM 0 H LEU A 145 3.694 -1.962 -10.871 1.00 0.00 H new ATOM 0 HA LEU A 145 4.791 0.521 -9.724 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.950 -0.897 -10.693 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.453 -0.828 -9.014 1.00 0.00 H new ATOM 0 HG LEU A 145 5.322 -2.916 -10.886 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.105 -4.439 -10.044 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.805 -3.071 -10.943 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.842 -3.079 -9.164 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.048 -4.154 -8.736 1.00 0.00 H new ATOM 0 HD22 LEU A 145 5.806 -2.800 -7.866 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.234 -2.573 -8.669 1.00 0.00 H new ATOM 345 N ASP A 146 4.498 -0.470 -12.801 1.00 0.00 N ATOM 346 CA ASP A 146 4.610 -0.124 -14.203 1.00 0.00 C ATOM 347 C ASP A 146 3.744 1.085 -14.564 1.00 0.00 C ATOM 348 O ASP A 146 3.767 1.548 -15.707 1.00 0.00 O ATOM 349 CB ASP A 146 4.192 -1.361 -14.999 1.00 0.00 C ATOM 350 CG ASP A 146 4.281 -1.147 -16.502 1.00 0.00 C ATOM 351 OD1 ASP A 146 5.420 -1.139 -17.010 1.00 0.00 O ATOM 352 OD2 ASP A 146 3.212 -0.994 -17.131 1.00 0.00 O ATOM 0 H ASP A 146 3.914 -1.288 -12.630 1.00 0.00 H new ATOM 0 HA ASP A 146 5.634 0.164 -14.439 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.827 -2.201 -14.717 1.00 0.00 H new ATOM 0 HB3 ASP A 146 3.170 -1.631 -14.734 1.00 0.00 H new ATOM 357 N HIS A 147 2.978 1.607 -13.598 1.00 0.00 N ATOM 358 CA HIS A 147 2.053 2.708 -13.828 1.00 0.00 C ATOM 359 C HIS A 147 1.749 3.458 -12.529 1.00 0.00 C ATOM 360 O HIS A 147 2.360 3.189 -11.493 1.00 0.00 O ATOM 361 CB HIS A 147 0.769 2.128 -14.427 1.00 0.00 C ATOM 362 CG HIS A 147 0.056 1.190 -13.492 1.00 0.00 C ATOM 363 ND1 HIS A 147 0.334 -0.141 -13.293 1.00 0.00 N ATOM 364 CD2 HIS A 147 -0.997 1.505 -12.672 1.00 0.00 C ATOM 365 CE1 HIS A 147 -0.522 -0.609 -12.370 1.00 0.00 C ATOM 366 NE2 HIS A 147 -1.368 0.357 -11.964 1.00 0.00 N ATOM 0 H HIS A 147 2.987 1.272 -12.635 1.00 0.00 H new ATOM 0 HA HIS A 147 2.501 3.427 -14.514 1.00 0.00 H new ATOM 0 HB2 HIS A 147 0.098 2.945 -14.695 1.00 0.00 H new ATOM 0 HB3 HIS A 147 1.011 1.599 -15.349 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -1.462 2.476 -12.587 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.531 -1.624 -12.002 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.122 0.270 -11.283 1.00 0.00 H new ATOM 374 N HIS A 148 0.805 4.403 -12.585 1.00 0.00 N ATOM 375 CA HIS A 148 0.366 5.176 -11.431 1.00 0.00 C ATOM 376 C HIS A 148 -1.160 5.155 -11.327 1.00 0.00 C ATOM 377 O HIS A 148 -1.846 4.713 -12.247 1.00 0.00 O ATOM 378 CB HIS A 148 0.872 6.610 -11.555 1.00 0.00 C ATOM 379 CG HIS A 148 2.355 6.762 -11.339 1.00 0.00 C ATOM 380 ND1 HIS A 148 3.192 7.580 -12.103 1.00 0.00 N ATOM 381 CD2 HIS A 148 3.093 6.144 -10.367 1.00 0.00 C ATOM 382 CE1 HIS A 148 4.409 7.435 -11.571 1.00 0.00 C ATOM 383 NE2 HIS A 148 4.384 6.576 -10.534 1.00 0.00 N ATOM 0 H HIS A 148 0.321 4.652 -13.448 1.00 0.00 H new ATOM 0 HA HIS A 148 0.776 4.731 -10.525 1.00 0.00 H new ATOM 0 HB2 HIS A 148 0.620 6.988 -12.546 1.00 0.00 H new ATOM 0 HB3 HIS A 148 0.345 7.233 -10.832 1.00 0.00 H new ATOM 0 HD2 HIS A 148 2.732 5.454 -9.618 1.00 0.00 H new ATOM 0 HE1 HIS A 148 5.295 7.940 -11.926 1.00 0.00 H new ATOM 0 HE2 HIS A 148 5.186 6.295 -9.970 1.00 0.00 H new ATOM 391 N ALA A 149 -1.691 5.643 -10.209 1.00 0.00 N ATOM 392 CA ALA A 149 -3.113 5.572 -9.881 1.00 0.00 C ATOM 393 C ALA A 149 -4.029 6.171 -10.950 1.00 0.00 C ATOM 394 O ALA A 149 -5.142 5.681 -11.123 1.00 0.00 O ATOM 395 CB ALA A 149 -3.334 6.284 -8.549 1.00 0.00 C ATOM 0 H ALA A 149 -1.135 6.108 -9.492 1.00 0.00 H new ATOM 0 HA ALA A 149 -3.380 4.517 -9.822 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.391 6.243 -8.285 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -2.747 5.794 -7.773 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.023 7.325 -8.637 1.00 0.00 H new ATOM 401 N LYS A 150 -3.585 7.210 -11.668 1.00 0.00 N ATOM 402 CA LYS A 150 -4.394 7.818 -12.716 1.00 0.00 C ATOM 403 C LYS A 150 -4.373 6.992 -14.002 1.00 0.00 C ATOM 404 O LYS A 150 -5.216 7.183 -14.876 1.00 0.00 O ATOM 405 CB LYS A 150 -3.934 9.245 -13.019 1.00 0.00 C ATOM 406 CG LYS A 150 -2.534 9.360 -13.629 1.00 0.00 C ATOM 407 CD LYS A 150 -1.382 9.190 -12.630 1.00 0.00 C ATOM 408 CE LYS A 150 -1.474 10.197 -11.486 1.00 0.00 C ATOM 409 NZ LYS A 150 -1.449 11.582 -11.987 1.00 0.00 N ATOM 0 H LYS A 150 -2.670 7.642 -11.538 1.00 0.00 H new ATOM 0 HA LYS A 150 -5.417 7.847 -12.340 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -4.650 9.704 -13.701 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -3.959 9.822 -12.095 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -2.431 8.609 -14.412 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -2.440 10.335 -14.108 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -1.397 8.178 -12.226 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -0.430 9.313 -13.147 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -2.392 10.028 -10.924 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -0.645 10.043 -10.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -1.359 12.239 -11.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -0.639 11.705 -12.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -2.331 11.781 -12.501 1.00 0.00 H new ATOM 423 N GLU A 151 -3.410 6.077 -14.103 1.00 0.00 N ATOM 424 CA GLU A 151 -3.261 5.182 -15.244 1.00 0.00 C ATOM 425 C GLU A 151 -3.821 3.803 -14.922 1.00 0.00 C ATOM 426 O GLU A 151 -3.907 2.948 -15.803 1.00 0.00 O ATOM 427 CB GLU A 151 -1.782 5.021 -15.588 1.00 0.00 C ATOM 428 CG GLU A 151 -1.031 6.346 -15.600 1.00 0.00 C ATOM 429 CD GLU A 151 0.391 6.145 -16.103 1.00 0.00 C ATOM 430 OE1 GLU A 151 1.167 5.484 -15.378 1.00 0.00 O ATOM 431 OE2 GLU A 151 0.700 6.647 -17.209 1.00 0.00 O ATOM 0 H GLU A 151 -2.702 5.936 -13.382 1.00 0.00 H new ATOM 0 HA GLU A 151 -3.805 5.615 -16.083 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -1.316 4.351 -14.865 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -1.691 4.548 -16.566 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -1.551 7.061 -16.238 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -1.012 6.770 -14.596 1.00 0.00 H new ATOM 438 N CYS A 152 -4.202 3.593 -13.657 1.00 0.00 N ATOM 439 CA CYS A 152 -4.744 2.336 -13.193 1.00 0.00 C ATOM 440 C CYS A 152 -6.030 1.999 -13.944 1.00 0.00 C ATOM 441 O CYS A 152 -6.627 2.863 -14.582 1.00 0.00 O ATOM 442 CB CYS A 152 -4.956 2.421 -11.683 1.00 0.00 C ATOM 443 SG CYS A 152 -4.783 0.752 -11.018 1.00 0.00 S ATOM 0 H CYS A 152 -4.137 4.305 -12.929 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.046 1.524 -13.396 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -4.226 3.092 -11.230 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -5.943 2.824 -11.456 1.00 0.00 H new ATOM 0 HG CYS A 152 -3.826 0.732 -10.139 1.00 0.00 H new ATOM 570 N LYS A 160 -1.519 -1.145 -0.061 1.00 0.00 N ATOM 571 CA LYS A 160 -0.744 -1.986 0.837 1.00 0.00 C ATOM 572 C LYS A 160 0.600 -1.351 1.158 1.00 0.00 C ATOM 573 O LYS A 160 1.027 -0.391 0.511 1.00 0.00 O ATOM 574 CB LYS A 160 -0.499 -3.334 0.160 1.00 0.00 C ATOM 575 CG LYS A 160 -1.806 -4.056 -0.130 1.00 0.00 C ATOM 576 CD LYS A 160 -1.647 -5.069 -1.254 1.00 0.00 C ATOM 577 CE LYS A 160 -3.030 -5.248 -1.880 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.994 -6.172 -3.026 1.00 0.00 N ATOM 0 HA LYS A 160 -1.302 -2.110 1.765 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.048 -3.181 -0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.127 -3.956 0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -2.151 -4.563 0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.572 -3.329 -0.400 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.929 -4.716 -1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.270 -6.017 -0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.723 -5.627 -1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -3.410 -4.280 -2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.950 -6.268 -3.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -2.352 -5.798 -3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.655 -7.103 -2.711 1.00 0.00 H new ATOM 592 N CYS A 161 1.259 -1.907 2.174 1.00 0.00 N ATOM 593 CA CYS A 161 2.621 -1.573 2.536 1.00 0.00 C ATOM 594 C CYS A 161 3.539 -1.795 1.330 1.00 0.00 C ATOM 595 O CYS A 161 3.523 -2.871 0.734 1.00 0.00 O ATOM 596 CB CYS A 161 2.977 -2.474 3.718 1.00 0.00 C ATOM 597 SG CYS A 161 4.701 -2.277 4.206 1.00 0.00 S ATOM 0 H CYS A 161 0.844 -2.617 2.777 1.00 0.00 H new ATOM 0 HA CYS A 161 2.738 -0.528 2.822 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.330 -2.239 4.563 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.790 -3.514 3.453 1.00 0.00 H new ATOM 0 HG CYS A 161 4.786 -2.259 5.503 1.00 0.00 H new ATOM 602 N HIS A 162 4.335 -0.789 0.963 1.00 0.00 N ATOM 603 CA HIS A 162 5.296 -0.887 -0.125 1.00 0.00 C ATOM 604 C HIS A 162 6.441 -1.832 0.237 1.00 0.00 C ATOM 605 O HIS A 162 7.427 -1.907 -0.490 1.00 0.00 O ATOM 606 CB HIS A 162 5.898 0.494 -0.415 1.00 0.00 C ATOM 607 CG HIS A 162 4.977 1.441 -1.129 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.122 1.115 -2.185 1.00 0.00 N ATOM 609 CD2 HIS A 162 4.866 2.770 -0.845 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.523 2.275 -2.513 1.00 0.00 C ATOM 611 NE2 HIS A 162 3.946 3.281 -1.726 1.00 0.00 N ATOM 0 H HIS A 162 4.327 0.123 1.420 1.00 0.00 H new ATOM 0 HA HIS A 162 4.768 -1.270 -0.998 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.204 0.947 0.528 1.00 0.00 H new ATOM 0 HB3 HIS A 162 6.799 0.364 -1.014 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.397 3.314 -0.078 1.00 0.00 H new ATOM 0 HE1 HIS A 162 2.797 2.384 -3.305 1.00 0.00 H new ATOM 0 HE2 HIS A 162 3.637 4.252 -1.775 1.00 0.00 H new ATOM 619 N PHE A 163 6.325 -2.552 1.353 1.00 0.00 N ATOM 620 CA PHE A 163 7.452 -3.279 1.904 1.00 0.00 C ATOM 621 C PHE A 163 7.117 -4.726 2.242 1.00 0.00 C ATOM 622 O PHE A 163 7.979 -5.600 2.130 1.00 0.00 O ATOM 623 CB PHE A 163 7.836 -2.518 3.164 1.00 0.00 C ATOM 624 CG PHE A 163 9.255 -2.683 3.629 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.652 -3.871 4.250 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.158 -1.632 3.450 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.984 -4.010 4.673 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.480 -1.762 3.882 1.00 0.00 C ATOM 629 CZ PHE A 163 11.890 -2.955 4.483 1.00 0.00 C ATOM 0 H PHE A 163 5.461 -2.643 1.887 1.00 0.00 H new ATOM 0 HA PHE A 163 8.261 -3.335 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.652 -1.457 2.994 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.172 -2.831 3.970 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.943 -4.672 4.402 1.00 0.00 H new ATOM 0 HD2 PHE A 163 9.833 -0.717 2.977 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.310 -4.926 5.143 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.178 -0.948 3.753 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.915 -3.066 4.805 1.00 0.00 H new ATOM 639 N CYS A 164 5.875 -4.981 2.656 1.00 0.00 N ATOM 640 CA CYS A 164 5.411 -6.331 2.925 1.00 0.00 C ATOM 641 C CYS A 164 4.012 -6.588 2.354 1.00 0.00 C ATOM 642 O CYS A 164 3.419 -7.640 2.599 1.00 0.00 O ATOM 643 CB CYS A 164 5.427 -6.520 4.430 1.00 0.00 C ATOM 644 SG CYS A 164 4.094 -5.517 5.113 1.00 0.00 S ATOM 0 H CYS A 164 5.171 -4.259 2.812 1.00 0.00 H new ATOM 0 HA CYS A 164 6.068 -7.049 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.287 -7.570 4.687 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.388 -6.216 4.845 1.00 0.00 H new ATOM 0 HG CYS A 164 4.293 -4.268 4.812 1.00 0.00 H new ATOM 649 N GLN A 165 3.502 -5.615 1.600 1.00 0.00 N ATOM 650 CA GLN A 165 2.165 -5.620 1.014 1.00 0.00 C ATOM 651 C GLN A 165 1.064 -5.946 2.025 1.00 0.00 C ATOM 652 O GLN A 165 0.040 -6.523 1.662 1.00 0.00 O ATOM 653 CB GLN A 165 2.091 -6.490 -0.246 1.00 0.00 C ATOM 654 CG GLN A 165 2.874 -5.866 -1.403 1.00 0.00 C ATOM 655 CD GLN A 165 4.375 -5.914 -1.168 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.003 -6.967 -1.292 1.00 0.00 O ATOM 657 NE2 GLN A 165 4.970 -4.775 -0.831 1.00 0.00 N ATOM 0 H GLN A 165 4.029 -4.772 1.373 1.00 0.00 H new ATOM 0 HA GLN A 165 1.970 -4.595 0.697 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.488 -7.482 -0.029 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.049 -6.621 -0.539 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.635 -6.392 -2.327 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.561 -4.830 -1.535 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.420 -3.921 -0.737 1.00 0.00 H new ATOM 0 HE22 GLN A 165 5.976 -4.755 -0.666 1.00 0.00 H new ATOM 666 N SER A 166 1.266 -5.583 3.294 1.00 0.00 N ATOM 667 CA SER A 166 0.232 -5.705 4.311 1.00 0.00 C ATOM 668 C SER A 166 -0.582 -4.417 4.387 1.00 0.00 C ATOM 669 O SER A 166 -0.037 -3.362 4.692 1.00 0.00 O ATOM 670 CB SER A 166 0.909 -5.970 5.649 1.00 0.00 C ATOM 671 OG SER A 166 1.618 -7.193 5.589 1.00 0.00 O ATOM 0 H SER A 166 2.146 -5.199 3.639 1.00 0.00 H new ATOM 0 HA SER A 166 -0.443 -6.524 4.062 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.591 -5.155 5.891 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.164 -6.009 6.444 1.00 0.00 H new ATOM 0 HG SER A 166 2.576 -7.011 5.489 1.00 0.00 H new ATOM 677 N ILE A 167 -1.888 -4.499 4.107 1.00 0.00 N ATOM 678 CA ILE A 167 -2.816 -3.381 4.249 1.00 0.00 C ATOM 679 C ILE A 167 -3.023 -2.998 5.704 1.00 0.00 C ATOM 680 O ILE A 167 -3.464 -1.888 5.998 1.00 0.00 O ATOM 681 CB ILE A 167 -4.184 -3.750 3.666 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.746 -4.999 4.350 1.00 0.00 C ATOM 683 CG2 ILE A 167 -4.041 -3.976 2.164 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.821 -5.675 3.506 1.00 0.00 C ATOM 0 H ILE A 167 -2.331 -5.355 3.772 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.377 -2.539 3.713 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.884 -2.933 3.844 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.937 -5.704 4.540 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.164 -4.725 5.319 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -5.011 -4.239 1.742 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.675 -3.064 1.692 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.335 -4.786 1.984 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.193 -6.557 4.028 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.643 -4.979 3.338 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.397 -5.973 2.547 1.00 0.00 H new ATOM 696 N SER A 168 -2.706 -3.915 6.615 1.00 0.00 N ATOM 697 CA SER A 168 -2.782 -3.693 8.052 1.00 0.00 C ATOM 698 C SER A 168 -2.094 -2.386 8.439 1.00 0.00 C ATOM 699 O SER A 168 -2.629 -1.610 9.233 1.00 0.00 O ATOM 700 CB SER A 168 -2.212 -4.907 8.780 1.00 0.00 C ATOM 701 OG SER A 168 -0.842 -5.056 8.500 1.00 0.00 O ATOM 0 H SER A 168 -2.383 -4.850 6.368 1.00 0.00 H new ATOM 0 HA SER A 168 -3.823 -3.584 8.357 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.359 -4.795 9.854 1.00 0.00 H new ATOM 0 HB3 SER A 168 -2.750 -5.805 8.477 1.00 0.00 H new ATOM 0 HG SER A 168 -0.333 -4.371 8.983 1.00 0.00 H new ATOM 707 N HIS A 169 -0.907 -2.155 7.880 1.00 0.00 N ATOM 708 CA HIS A 169 -0.104 -0.969 8.129 1.00 0.00 C ATOM 709 C HIS A 169 0.393 -0.384 6.807 1.00 0.00 C ATOM 710 O HIS A 169 -0.103 -0.729 5.736 1.00 0.00 O ATOM 711 CB HIS A 169 1.068 -1.339 9.045 1.00 0.00 C ATOM 712 CG HIS A 169 1.932 -2.447 8.490 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.907 -3.766 8.879 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.879 -2.338 7.510 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.819 -4.422 8.151 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.451 -3.591 7.299 1.00 0.00 N ATOM 0 H HIS A 169 -0.471 -2.806 7.227 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.709 -0.209 8.623 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.684 -0.455 9.210 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.679 -1.643 10.017 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.141 -1.431 6.986 1.00 0.00 H new ATOM 0 HE1 HIS A 169 3.022 -5.479 8.236 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.192 -3.829 6.639 1.00 0.00 H new ATOM 724 N MET A 170 1.377 0.507 6.887 1.00 0.00 N ATOM 725 CA MET A 170 2.013 1.122 5.741 1.00 0.00 C ATOM 726 C MET A 170 3.517 0.912 5.883 1.00 0.00 C ATOM 727 O MET A 170 3.987 0.623 6.981 1.00 0.00 O ATOM 728 CB MET A 170 1.708 2.619 5.759 1.00 0.00 C ATOM 729 CG MET A 170 0.234 2.943 5.558 1.00 0.00 C ATOM 730 SD MET A 170 -0.263 3.309 3.857 1.00 0.00 S ATOM 731 CE MET A 170 -0.018 1.693 3.078 1.00 0.00 C ATOM 0 H MET A 170 1.760 0.825 7.777 1.00 0.00 H new ATOM 0 HA MET A 170 1.652 0.688 4.809 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.037 3.037 6.710 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.289 3.109 4.978 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.357 2.100 5.916 1.00 0.00 H new ATOM 0 HG3 MET A 170 -0.020 3.799 6.184 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.636 1.623 2.183 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.031 1.576 2.805 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.301 0.906 3.777 1.00 0.00 H new ATOM 741 N VAL A 171 4.278 1.062 4.801 1.00 0.00 N ATOM 742 CA VAL A 171 5.723 0.966 4.888 1.00 0.00 C ATOM 743 C VAL A 171 6.224 1.988 5.894 1.00 0.00 C ATOM 744 O VAL A 171 7.301 1.840 6.466 1.00 0.00 O ATOM 745 CB VAL A 171 6.365 1.214 3.532 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.233 2.685 3.173 1.00 0.00 C ATOM 747 CG2 VAL A 171 7.852 0.900 3.572 1.00 0.00 C ATOM 0 H VAL A 171 3.918 1.248 3.865 1.00 0.00 H new ATOM 0 HA VAL A 171 5.995 -0.039 5.210 1.00 0.00 H new ATOM 0 HB VAL A 171 5.864 0.575 2.804 1.00 0.00 H new ATOM 0 HG11 VAL A 171 6.693 2.865 2.201 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.178 2.956 3.131 1.00 0.00 H new ATOM 0 HG13 VAL A 171 6.734 3.290 3.929 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.289 1.085 2.591 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.338 1.536 4.312 1.00 0.00 H new ATOM 0 HG23 VAL A 171 7.996 -0.146 3.842 1.00 0.00 H new ATOM 757 N ALA A 172 5.417 3.030 6.098 1.00 0.00 N ATOM 758 CA ALA A 172 5.711 4.083 7.034 1.00 0.00 C ATOM 759 C ALA A 172 5.797 3.555 8.460 1.00 0.00 C ATOM 760 O ALA A 172 6.244 4.259 9.368 1.00 0.00 O ATOM 761 CB ALA A 172 4.615 5.138 6.928 1.00 0.00 C ATOM 0 H ALA A 172 4.533 3.156 5.605 1.00 0.00 H new ATOM 0 HA ALA A 172 6.682 4.516 6.792 1.00 0.00 H new ATOM 0 HB1 ALA A 172 4.819 5.946 7.630 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.590 5.536 5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.651 4.687 7.164 1.00 0.00 H new ATOM 767 N SER A 173 5.364 2.308 8.638 1.00 0.00 N ATOM 768 CA SER A 173 5.283 1.636 9.925 1.00 0.00 C ATOM 769 C SER A 173 5.611 0.153 9.795 1.00 0.00 C ATOM 770 O SER A 173 5.376 -0.602 10.738 1.00 0.00 O ATOM 771 CB SER A 173 3.859 1.788 10.454 1.00 0.00 C ATOM 772 OG SER A 173 3.852 1.750 11.862 1.00 0.00 O ATOM 0 H SER A 173 5.051 1.723 7.863 1.00 0.00 H new ATOM 0 HA SER A 173 6.006 2.085 10.606 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.434 2.730 10.107 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.230 0.990 10.059 1.00 0.00 H new ATOM 0 HG SER A 173 4.359 0.970 12.171 1.00 0.00 H new ATOM 778 N CYS A 174 6.145 -0.279 8.643 1.00 0.00 N ATOM 779 CA CYS A 174 6.370 -1.706 8.419 1.00 0.00 C ATOM 780 C CYS A 174 7.131 -2.326 9.590 1.00 0.00 C ATOM 781 O CYS A 174 8.139 -1.773 10.033 1.00 0.00 O ATOM 782 CB CYS A 174 7.096 -1.951 7.094 1.00 0.00 C ATOM 783 SG CYS A 174 6.897 -3.685 6.621 1.00 0.00 S ATOM 0 H CYS A 174 6.422 0.327 7.871 1.00 0.00 H new ATOM 0 HA CYS A 174 5.397 -2.194 8.355 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.692 -1.301 6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.154 -1.708 7.194 1.00 0.00 H new ATOM 0 HG CYS A 174 5.972 -3.784 5.713 1.00 0.00 H new ATOM 788 N PRO A 175 6.669 -3.474 10.107 1.00 0.00 N ATOM 789 CA PRO A 175 7.335 -4.171 11.186 1.00 0.00 C ATOM 790 C PRO A 175 8.614 -4.831 10.687 1.00 0.00 C ATOM 791 O PRO A 175 9.439 -5.260 11.494 1.00 0.00 O ATOM 792 CB PRO A 175 6.335 -5.232 11.647 1.00 0.00 C ATOM 793 CG PRO A 175 5.555 -5.544 10.375 1.00 0.00 C ATOM 794 CD PRO A 175 5.478 -4.186 9.688 1.00 0.00 C ATOM 0 HA PRO A 175 7.622 -3.496 11.993 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.837 -6.116 12.040 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.685 -4.857 12.437 1.00 0.00 H new ATOM 0 HG2 PRO A 175 6.066 -6.282 9.757 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.565 -5.943 10.595 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.447 -4.295 8.604 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.576 -3.649 9.980 1.00 0.00 H new ATOM 802 N LEU A 176 8.782 -4.911 9.360 1.00 0.00 N ATOM 803 CA LEU A 176 9.964 -5.510 8.779 1.00 0.00 C ATOM 804 C LEU A 176 11.076 -4.482 8.681 1.00 0.00 C ATOM 805 O LEU A 176 12.198 -4.736 9.111 1.00 0.00 O ATOM 806 CB LEU A 176 9.631 -6.020 7.381 1.00 0.00 C ATOM 807 CG LEU A 176 8.435 -6.969 7.397 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.258 -7.542 5.995 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.680 -8.096 8.392 1.00 0.00 C ATOM 0 H LEU A 176 8.107 -4.565 8.679 1.00 0.00 H new ATOM 0 HA LEU A 176 10.294 -6.335 9.411 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.417 -5.175 6.727 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.498 -6.534 6.965 1.00 0.00 H new ATOM 0 HG LEU A 176 7.535 -6.432 7.698 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.407 -8.224 5.985 1.00 0.00 H new ATOM 0 HD12 LEU A 176 8.081 -6.730 5.290 1.00 0.00 H new ATOM 0 HD13 LEU A 176 9.159 -8.083 5.706 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.823 -8.769 8.398 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.573 -8.649 8.102 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.820 -7.677 9.389 1.00 0.00 H new ATOM 821 N LYS A 177 10.787 -3.305 8.116 1.00 0.00 N ATOM 822 CA LYS A 177 11.830 -2.312 7.918 1.00 0.00 C ATOM 823 C LYS A 177 12.493 -1.928 9.230 1.00 0.00 C ATOM 824 O LYS A 177 13.568 -1.340 9.225 1.00 0.00 O ATOM 825 CB LYS A 177 11.279 -1.090 7.200 1.00 0.00 C ATOM 826 CG LYS A 177 10.474 -0.242 8.171 1.00 0.00 C ATOM 827 CD LYS A 177 10.018 1.051 7.490 1.00 0.00 C ATOM 828 CE LYS A 177 11.150 2.067 7.360 1.00 0.00 C ATOM 829 NZ LYS A 177 11.443 2.712 8.653 1.00 0.00 N ATOM 0 H LYS A 177 9.859 -3.027 7.796 1.00 0.00 H new ATOM 0 HA LYS A 177 12.599 -2.758 7.287 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.097 -0.503 6.782 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.650 -1.400 6.366 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.607 -0.802 8.522 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.078 -0.007 9.047 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.626 0.819 6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.201 1.492 8.061 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.046 1.570 6.988 1.00 0.00 H new ATOM 0 HE3 LYS A 177 10.878 2.826 6.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.144 3.467 8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 10.569 3.119 9.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 11.823 2.006 9.315 1.00 0.00 H new ATOM 843 N ALA A 178 11.855 -2.263 10.351 1.00 0.00 N ATOM 844 CA ALA A 178 12.351 -1.950 11.670 1.00 0.00 C ATOM 845 C ALA A 178 13.733 -2.541 11.926 1.00 0.00 C ATOM 846 O ALA A 178 14.418 -2.139 12.862 1.00 0.00 O ATOM 847 CB ALA A 178 11.366 -2.494 12.691 1.00 0.00 C ATOM 0 H ALA A 178 10.968 -2.766 10.357 1.00 0.00 H new ATOM 0 HA ALA A 178 12.447 -0.867 11.753 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.722 -2.268 13.696 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.391 -2.031 12.539 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.277 -3.574 12.572 1.00 0.00 H new ATOM 853 N GLN A 179 14.142 -3.497 11.090 1.00 0.00 N ATOM 854 CA GLN A 179 15.457 -4.096 11.162 1.00 0.00 C ATOM 855 C GLN A 179 16.008 -4.362 9.757 1.00 0.00 C ATOM 856 O GLN A 179 16.979 -5.094 9.598 1.00 0.00 O ATOM 857 CB GLN A 179 15.398 -5.370 12.013 1.00 0.00 C ATOM 858 CG GLN A 179 14.367 -6.366 11.485 1.00 0.00 C ATOM 859 CD GLN A 179 12.964 -6.110 12.024 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.783 -5.516 13.085 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.949 -6.560 11.295 1.00 0.00 N ATOM 0 H GLN A 179 13.559 -3.873 10.342 1.00 0.00 H new ATOM 0 HA GLN A 179 16.146 -3.403 11.645 1.00 0.00 H new ATOM 0 HB2 GLN A 179 16.381 -5.841 12.029 1.00 0.00 H new ATOM 0 HB3 GLN A 179 15.154 -5.107 13.042 1.00 0.00 H new ATOM 0 HG2 GLN A 179 14.347 -6.317 10.396 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.675 -7.377 11.753 1.00 0.00 H new ATOM 0 HE21 GLN A 179 12.128 -7.050 10.418 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.990 -6.416 11.612 1.00 0.00 H new ATOM 870 N GLN A 180 15.389 -3.765 8.733 1.00 0.00 N ATOM 871 CA GLN A 180 15.801 -3.923 7.343 1.00 0.00 C ATOM 872 C GLN A 180 16.153 -2.567 6.732 1.00 0.00 C ATOM 873 O GLN A 180 16.833 -2.491 5.712 1.00 0.00 O ATOM 874 CB GLN A 180 14.667 -4.556 6.534 1.00 0.00 C ATOM 875 CG GLN A 180 14.077 -5.803 7.176 1.00 0.00 C ATOM 876 CD GLN A 180 14.908 -7.048 6.879 1.00 0.00 C ATOM 877 OE1 GLN A 180 15.945 -7.279 7.493 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.462 -7.865 5.930 1.00 0.00 N ATOM 0 H GLN A 180 14.581 -3.154 8.852 1.00 0.00 H new ATOM 0 HA GLN A 180 16.680 -4.567 7.316 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.875 -3.819 6.398 1.00 0.00 H new ATOM 0 HB3 GLN A 180 15.039 -4.811 5.542 1.00 0.00 H new ATOM 0 HG2 GLN A 180 14.012 -5.659 8.255 1.00 0.00 H new ATOM 0 HG3 GLN A 180 13.060 -5.951 6.813 1.00 0.00 H new ATOM 0 HE21 GLN A 180 13.597 -7.648 5.436 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.985 -8.709 5.696 1.00 0.00 H new ATOM 887 N GLY A 181 15.677 -1.499 7.379 1.00 0.00 N ATOM 888 CA GLY A 181 15.932 -0.119 7.017 1.00 0.00 C ATOM 889 C GLY A 181 15.219 0.794 8.011 1.00 0.00 C ATOM 890 O GLY A 181 14.304 1.531 7.628 1.00 0.00 O ATOM 0 H GLY A 181 15.080 -1.586 8.202 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.004 0.080 7.024 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.578 0.077 6.005 1.00 0.00 H new