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 140:sc= -0.256! USER MOD Set 1.2: A 164 CYS SG : rot -64:sc= 1.2 USER MOD Set 1.3: A 166 SER OG : rot 103:sc= 1.21 USER MOD Set 1.4: A 168 SER OG : rot 74:sc= -0.073 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -1.89 K(o=-1.1,f=-9.5!) USER MOD Set 1.6: A 174 CYS SG : rot 108:sc= -1.31! USER MOD Set 2.1: A 139 CYS SG : rot -144:sc= 0.978 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.724 K(o=1.3,f=0.089) USER MOD Set 2.3: A 142 CYS SG : rot -124:sc= 1.29 USER MOD Set 2.4: A 147 HIS : no HE2:sc= 0.101 K(o=1.3,f=-4.2!) USER MOD Set 2.5: A 152 CYS SG : rot -90:sc= -1.82! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0299 X(o=-0.03,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= -0.0203 X(o=-0.02,f=-0.18) USER MOD Single : A 165 GLN : amide:sc= -0.651 X(o=-0.65,f=-0.62) USER MOD Single : A 170 MET CE :methyl 154:sc= -0.384 (180deg=-1.59!) USER MOD Single : A 173 SER OG : rot -45:sc= 0.189 USER MOD Single : A 177 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 179 GLN : amide:sc= -0.159 K(o=-0.16,f=-2.2!) USER MOD Single : A 180 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.501 3.663 -9.034 1.00 0.00 N ATOM 258 CA CYS A 139 0.083 3.974 -9.100 1.00 0.00 C ATOM 259 C CYS A 139 -0.536 3.874 -7.707 1.00 0.00 C ATOM 260 O CYS A 139 -0.585 2.797 -7.112 1.00 0.00 O ATOM 261 CB CYS A 139 -0.574 3.016 -10.107 1.00 0.00 C ATOM 262 SG CYS A 139 -2.373 2.990 -9.905 1.00 0.00 S ATOM 0 HA CYS A 139 -0.079 4.996 -9.442 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.324 3.323 -11.122 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.175 2.011 -9.971 1.00 0.00 H new ATOM 0 HG CYS A 139 -2.817 1.788 -10.125 1.00 0.00 H new ATOM 267 N TYR A 140 -1.006 5.011 -7.191 1.00 0.00 N ATOM 268 CA TYR A 140 -1.629 5.114 -5.877 1.00 0.00 C ATOM 269 C TYR A 140 -2.983 4.406 -5.834 1.00 0.00 C ATOM 270 O TYR A 140 -3.709 4.542 -4.845 1.00 0.00 O ATOM 271 CB TYR A 140 -1.783 6.592 -5.495 1.00 0.00 C ATOM 272 CG TYR A 140 -0.601 7.137 -4.736 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.580 7.476 -5.416 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.678 7.303 -3.347 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.683 7.968 -4.709 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.419 7.805 -2.630 1.00 0.00 C ATOM 277 CZ TYR A 140 1.606 8.136 -3.311 1.00 0.00 C ATOM 278 OH TYR A 140 2.682 8.619 -2.627 1.00 0.00 O ATOM 0 H TYR A 140 -0.962 5.901 -7.687 1.00 0.00 H new ATOM 0 HA TYR A 140 -0.982 4.617 -5.154 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -1.928 7.181 -6.401 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.682 6.712 -4.890 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.637 7.357 -6.488 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.587 7.043 -2.825 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.593 8.219 -5.234 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.353 7.937 -1.560 1.00 0.00 H new ATOM 0 HH TYR A 140 2.465 8.676 -1.673 1.00 0.00 H new ATOM 288 N ASN A 141 -3.343 3.652 -6.875 1.00 0.00 N ATOM 289 CA ASN A 141 -4.611 2.942 -6.897 1.00 0.00 C ATOM 290 C ASN A 141 -4.414 1.428 -6.979 1.00 0.00 C ATOM 291 O ASN A 141 -5.185 0.695 -6.364 1.00 0.00 O ATOM 292 CB ASN A 141 -5.451 3.459 -8.065 1.00 0.00 C ATOM 293 CG ASN A 141 -6.852 2.875 -8.037 1.00 0.00 C ATOM 294 OD1 ASN A 141 -7.717 3.376 -7.323 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.084 1.818 -8.804 1.00 0.00 N ATOM 0 H ASN A 141 -2.771 3.521 -7.710 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.138 3.133 -5.962 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.507 4.547 -8.022 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -4.966 3.202 -9.007 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.010 1.390 -8.816 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.337 1.433 -9.382 1.00 0.00 H new ATOM 302 N CYS A 142 -3.407 0.955 -7.723 1.00 0.00 N ATOM 303 CA CYS A 142 -3.178 -0.468 -7.892 1.00 0.00 C ATOM 304 C CYS A 142 -1.796 -0.885 -7.410 1.00 0.00 C ATOM 305 O CYS A 142 -1.628 -1.946 -6.807 1.00 0.00 O ATOM 306 CB CYS A 142 -3.414 -0.836 -9.352 1.00 0.00 C ATOM 307 SG CYS A 142 -2.028 -0.346 -10.391 1.00 0.00 S ATOM 0 H CYS A 142 -2.740 1.548 -8.216 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.884 -1.019 -7.270 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.570 -1.911 -9.436 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.324 -0.353 -9.707 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.455 0.417 -11.353 1.00 0.00 H new ATOM 312 N GLY A 143 -0.808 -0.033 -7.693 1.00 0.00 N ATOM 313 CA GLY A 143 0.572 -0.282 -7.337 1.00 0.00 C ATOM 314 C GLY A 143 1.424 -0.560 -8.574 1.00 0.00 C ATOM 315 O GLY A 143 2.505 -1.123 -8.447 1.00 0.00 O ATOM 0 H GLY A 143 -0.954 0.852 -8.179 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.973 0.580 -6.803 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.626 -1.132 -6.657 1.00 0.00 H new ATOM 319 N GLY A 144 0.955 -0.183 -9.770 1.00 0.00 N ATOM 320 CA GLY A 144 1.712 -0.360 -11.002 1.00 0.00 C ATOM 321 C GLY A 144 2.736 0.753 -11.200 1.00 0.00 C ATOM 322 O GLY A 144 2.676 1.785 -10.544 1.00 0.00 O ATOM 0 H GLY A 144 0.042 0.252 -9.904 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.221 -1.323 -10.981 1.00 0.00 H new ATOM 0 HA3 GLY A 144 1.027 -0.380 -11.850 1.00 0.00 H new ATOM 326 N LEU A 145 3.692 0.567 -12.108 1.00 0.00 N ATOM 327 CA LEU A 145 4.812 1.489 -12.253 1.00 0.00 C ATOM 328 C LEU A 145 4.817 2.157 -13.618 1.00 0.00 C ATOM 329 O LEU A 145 5.472 3.181 -13.803 1.00 0.00 O ATOM 330 CB LEU A 145 6.155 0.778 -12.048 1.00 0.00 C ATOM 331 CG LEU A 145 6.113 -0.746 -12.194 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.524 -1.274 -12.405 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.571 -1.364 -10.910 1.00 0.00 C ATOM 0 H LEU A 145 3.711 -0.220 -12.757 1.00 0.00 H new ATOM 0 HA LEU A 145 4.684 2.249 -11.483 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.872 1.176 -12.765 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.529 1.022 -11.054 1.00 0.00 H new ATOM 0 HG LEU A 145 5.477 -1.003 -13.041 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.495 -2.359 -12.509 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.946 -0.834 -13.309 1.00 0.00 H new ATOM 0 HD13 LEU A 145 8.144 -1.008 -11.549 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.541 -2.449 -11.013 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.219 -1.097 -10.076 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.565 -0.989 -10.722 1.00 0.00 H new ATOM 345 N ASP A 146 4.092 1.579 -14.573 1.00 0.00 N ATOM 346 CA ASP A 146 4.028 2.105 -15.926 1.00 0.00 C ATOM 347 C ASP A 146 2.882 3.115 -16.075 1.00 0.00 C ATOM 348 O ASP A 146 2.659 3.658 -17.160 1.00 0.00 O ATOM 349 CB ASP A 146 3.874 0.926 -16.889 1.00 0.00 C ATOM 350 CG ASP A 146 3.769 1.369 -18.344 1.00 0.00 C ATOM 351 OD1 ASP A 146 4.683 2.084 -18.804 1.00 0.00 O ATOM 352 OD2 ASP A 146 2.767 0.988 -18.986 1.00 0.00 O ATOM 0 H ASP A 146 3.536 0.736 -14.427 1.00 0.00 H new ATOM 0 HA ASP A 146 4.945 2.646 -16.160 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.727 0.256 -16.777 1.00 0.00 H new ATOM 0 HB3 ASP A 146 2.984 0.356 -16.621 1.00 0.00 H new ATOM 357 N HIS A 147 2.150 3.382 -14.989 1.00 0.00 N ATOM 358 CA HIS A 147 1.024 4.306 -15.010 1.00 0.00 C ATOM 359 C HIS A 147 0.787 4.896 -13.623 1.00 0.00 C ATOM 360 O HIS A 147 1.527 4.608 -12.685 1.00 0.00 O ATOM 361 CB HIS A 147 -0.227 3.562 -15.483 1.00 0.00 C ATOM 362 CG HIS A 147 -0.693 2.505 -14.514 1.00 0.00 C ATOM 363 ND1 HIS A 147 -0.215 1.220 -14.409 1.00 0.00 N ATOM 364 CD2 HIS A 147 -1.685 2.638 -13.584 1.00 0.00 C ATOM 365 CE1 HIS A 147 -0.910 0.598 -13.443 1.00 0.00 C ATOM 366 NE2 HIS A 147 -1.835 1.418 -12.913 1.00 0.00 N ATOM 0 H HIS A 147 2.325 2.963 -14.076 1.00 0.00 H new ATOM 0 HA HIS A 147 1.247 5.124 -15.695 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -1.031 4.281 -15.641 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -0.022 3.097 -16.447 1.00 0.00 H new ATOM 0 HD1 HIS A 147 0.535 0.811 -14.966 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.258 3.534 -13.397 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.748 -0.424 -13.133 1.00 0.00 H new ATOM 374 N HIS A 148 -0.255 5.727 -13.502 1.00 0.00 N ATOM 375 CA HIS A 148 -0.601 6.406 -12.262 1.00 0.00 C ATOM 376 C HIS A 148 -2.059 6.127 -11.891 1.00 0.00 C ATOM 377 O HIS A 148 -2.823 5.622 -12.706 1.00 0.00 O ATOM 378 CB HIS A 148 -0.373 7.910 -12.436 1.00 0.00 C ATOM 379 CG HIS A 148 1.070 8.303 -12.631 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.503 9.452 -13.305 1.00 0.00 N ATOM 381 CD2 HIS A 148 2.159 7.624 -12.167 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.844 9.426 -13.229 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.265 8.336 -12.563 1.00 0.00 N ATOM 0 H HIS A 148 -0.884 5.945 -14.275 1.00 0.00 H new ATOM 0 HA HIS A 148 0.031 6.034 -11.455 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -0.950 8.256 -13.294 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -0.763 8.428 -11.560 1.00 0.00 H new ATOM 0 HD2 HIS A 148 2.153 6.705 -11.599 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.496 10.179 -13.646 1.00 0.00 H new ATOM 0 HE2 HIS A 148 4.236 8.082 -12.383 1.00 0.00 H new ATOM 391 N ALA A 149 -2.438 6.462 -10.656 1.00 0.00 N ATOM 392 CA ALA A 149 -3.760 6.193 -10.106 1.00 0.00 C ATOM 393 C ALA A 149 -4.875 6.819 -10.940 1.00 0.00 C ATOM 394 O ALA A 149 -6.006 6.338 -10.914 1.00 0.00 O ATOM 395 CB ALA A 149 -3.796 6.726 -8.674 1.00 0.00 C ATOM 0 H ALA A 149 -1.819 6.938 -10.000 1.00 0.00 H new ATOM 0 HA ALA A 149 -3.935 5.117 -10.121 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.778 6.536 -8.240 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.033 6.224 -8.080 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.603 7.799 -8.680 1.00 0.00 H new ATOM 401 N LYS A 150 -4.558 7.884 -11.678 1.00 0.00 N ATOM 402 CA LYS A 150 -5.504 8.563 -12.546 1.00 0.00 C ATOM 403 C LYS A 150 -5.696 7.824 -13.865 1.00 0.00 C ATOM 404 O LYS A 150 -6.685 8.044 -14.567 1.00 0.00 O ATOM 405 CB LYS A 150 -4.994 9.978 -12.794 1.00 0.00 C ATOM 406 CG LYS A 150 -3.613 9.964 -13.466 1.00 0.00 C ATOM 407 CD LYS A 150 -2.896 11.293 -13.255 1.00 0.00 C ATOM 408 CE LYS A 150 -2.514 11.456 -11.788 1.00 0.00 C ATOM 409 NZ LYS A 150 -1.807 12.730 -11.575 1.00 0.00 N ATOM 0 H LYS A 150 -3.626 8.299 -11.686 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.478 8.590 -12.058 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.702 10.517 -13.424 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -4.935 10.517 -11.848 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.012 9.152 -13.056 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.724 9.771 -14.533 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.003 11.336 -13.878 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.540 12.116 -13.564 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -3.410 11.423 -11.168 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -1.880 10.626 -11.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -1.555 12.823 -10.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -0.942 12.748 -12.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -2.424 13.520 -11.852 1.00 0.00 H new ATOM 423 N GLU A 151 -4.753 6.951 -14.209 1.00 0.00 N ATOM 424 CA GLU A 151 -4.816 6.138 -15.417 1.00 0.00 C ATOM 425 C GLU A 151 -5.213 4.704 -15.099 1.00 0.00 C ATOM 426 O GLU A 151 -5.448 3.910 -16.009 1.00 0.00 O ATOM 427 CB GLU A 151 -3.449 6.101 -16.100 1.00 0.00 C ATOM 428 CG GLU A 151 -2.869 7.502 -16.255 1.00 0.00 C ATOM 429 CD GLU A 151 -1.638 7.464 -17.150 1.00 0.00 C ATOM 430 OE1 GLU A 151 -1.822 7.408 -18.386 1.00 0.00 O ATOM 431 OE2 GLU A 151 -0.523 7.494 -16.592 1.00 0.00 O ATOM 0 H GLU A 151 -3.916 6.788 -13.650 1.00 0.00 H new ATOM 0 HA GLU A 151 -5.563 6.590 -16.070 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.765 5.485 -15.516 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -3.542 5.633 -17.080 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -3.618 8.169 -16.682 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.605 7.905 -15.277 1.00 0.00 H new ATOM 438 N CYS A 152 -5.287 4.367 -13.809 1.00 0.00 N ATOM 439 CA CYS A 152 -5.607 3.025 -13.374 1.00 0.00 C ATOM 440 C CYS A 152 -6.958 2.586 -13.929 1.00 0.00 C ATOM 441 O CYS A 152 -7.751 3.412 -14.382 1.00 0.00 O ATOM 442 CB CYS A 152 -5.551 2.958 -11.849 1.00 0.00 C ATOM 443 SG CYS A 152 -5.079 1.282 -11.369 1.00 0.00 S ATOM 0 H CYS A 152 -5.125 5.023 -13.045 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.869 2.325 -13.766 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -4.831 3.680 -11.464 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.520 3.216 -11.422 1.00 0.00 H new ATOM 0 HG CYS A 152 -6.147 0.556 -11.223 1.00 0.00 H new ATOM 570 N LYS A 160 -1.649 -1.365 0.570 1.00 0.00 N ATOM 571 CA LYS A 160 -0.849 -2.297 1.349 1.00 0.00 C ATOM 572 C LYS A 160 0.491 -1.672 1.703 1.00 0.00 C ATOM 573 O LYS A 160 0.921 -0.701 1.072 1.00 0.00 O ATOM 574 CB LYS A 160 -0.577 -3.538 0.500 1.00 0.00 C ATOM 575 CG LYS A 160 -1.853 -4.331 0.197 1.00 0.00 C ATOM 576 CD LYS A 160 -1.646 -5.194 -1.048 1.00 0.00 C ATOM 577 CE LYS A 160 -2.758 -4.900 -2.050 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.568 -5.659 -3.298 1.00 0.00 N ATOM 0 HA LYS A 160 -1.390 -2.552 2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 160 -0.108 -3.238 -0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.133 -4.182 1.020 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -2.111 -4.961 1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.688 -3.648 0.042 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.673 -4.984 -1.493 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.652 -6.250 -0.779 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.723 -5.154 -1.611 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.779 -3.833 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.340 -5.438 -3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.658 -5.398 -3.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.572 -6.678 -3.089 1.00 0.00 H new ATOM 592 N CYS A 161 1.153 -2.234 2.712 1.00 0.00 N ATOM 593 CA CYS A 161 2.517 -1.894 3.051 1.00 0.00 C ATOM 594 C CYS A 161 3.417 -2.188 1.849 1.00 0.00 C ATOM 595 O CYS A 161 3.443 -3.310 1.352 1.00 0.00 O ATOM 596 CB CYS A 161 2.888 -2.727 4.276 1.00 0.00 C ATOM 597 SG CYS A 161 4.642 -2.564 4.684 1.00 0.00 S ATOM 0 H CYS A 161 0.745 -2.945 3.319 1.00 0.00 H new ATOM 0 HA CYS A 161 2.639 -0.837 3.288 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.285 -2.412 5.127 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.653 -3.775 4.089 1.00 0.00 H new ATOM 0 HG CYS A 161 4.782 -2.487 5.974 1.00 0.00 H new ATOM 602 N HIS A 162 4.162 -1.184 1.376 1.00 0.00 N ATOM 603 CA HIS A 162 5.101 -1.325 0.266 1.00 0.00 C ATOM 604 C HIS A 162 6.270 -2.235 0.636 1.00 0.00 C ATOM 605 O HIS A 162 7.255 -2.292 -0.097 1.00 0.00 O ATOM 606 CB HIS A 162 5.638 0.055 -0.137 1.00 0.00 C ATOM 607 CG HIS A 162 4.665 0.865 -0.953 1.00 0.00 C ATOM 608 ND1 HIS A 162 3.796 0.356 -1.922 1.00 0.00 N ATOM 609 CD2 HIS A 162 4.504 2.219 -0.862 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.133 1.423 -2.396 1.00 0.00 C ATOM 611 NE2 HIS A 162 3.533 2.547 -1.778 1.00 0.00 N ATOM 0 H HIS A 162 4.127 -0.240 1.760 1.00 0.00 H new ATOM 0 HA HIS A 162 4.567 -1.777 -0.570 1.00 0.00 H new ATOM 0 HB2 HIS A 162 5.897 0.612 0.763 1.00 0.00 H new ATOM 0 HB3 HIS A 162 6.558 -0.074 -0.707 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.032 2.894 -0.204 1.00 0.00 H new ATOM 0 HE1 HIS A 162 2.380 1.383 -3.169 1.00 0.00 H new ATOM 0 HE2 HIS A 162 3.176 3.485 -1.958 1.00 0.00 H new ATOM 619 N PHE A 163 6.185 -2.936 1.766 1.00 0.00 N ATOM 620 CA PHE A 163 7.312 -3.647 2.331 1.00 0.00 C ATOM 621 C PHE A 163 6.973 -5.091 2.699 1.00 0.00 C ATOM 622 O PHE A 163 7.815 -5.973 2.554 1.00 0.00 O ATOM 623 CB PHE A 163 7.708 -2.869 3.569 1.00 0.00 C ATOM 624 CG PHE A 163 9.131 -3.019 4.007 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.518 -4.154 4.724 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.054 -2.012 3.705 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.850 -4.278 5.146 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.373 -2.129 4.136 1.00 0.00 C ATOM 629 CZ PHE A 163 11.774 -3.263 4.851 1.00 0.00 C ATOM 0 H PHE A 163 5.327 -3.022 2.311 1.00 0.00 H new ATOM 0 HA PHE A 163 8.119 -3.712 1.602 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.513 -1.812 3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.061 -3.176 4.390 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.799 -4.928 4.951 1.00 0.00 H new ATOM 0 HD2 PHE A 163 9.744 -1.146 3.139 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.164 -5.152 5.697 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.085 -1.346 3.919 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.799 -3.358 5.177 1.00 0.00 H new ATOM 639 N CYS A 164 5.746 -5.330 3.172 1.00 0.00 N ATOM 640 CA CYS A 164 5.292 -6.672 3.506 1.00 0.00 C ATOM 641 C CYS A 164 3.897 -6.945 2.927 1.00 0.00 C ATOM 642 O CYS A 164 3.299 -7.989 3.183 1.00 0.00 O ATOM 643 CB CYS A 164 5.294 -6.785 5.022 1.00 0.00 C ATOM 644 SG CYS A 164 3.983 -5.727 5.656 1.00 0.00 S ATOM 0 H CYS A 164 5.049 -4.602 3.331 1.00 0.00 H new ATOM 0 HA CYS A 164 5.956 -7.419 3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.132 -7.819 5.328 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.259 -6.480 5.426 1.00 0.00 H new ATOM 0 HG CYS A 164 4.251 -4.487 5.372 1.00 0.00 H new ATOM 649 N GLN A 165 3.389 -5.987 2.143 1.00 0.00 N ATOM 650 CA GLN A 165 2.063 -5.990 1.540 1.00 0.00 C ATOM 651 C GLN A 165 0.925 -6.154 2.553 1.00 0.00 C ATOM 652 O GLN A 165 -0.165 -6.593 2.192 1.00 0.00 O ATOM 653 CB GLN A 165 1.983 -6.974 0.367 1.00 0.00 C ATOM 654 CG GLN A 165 2.794 -6.460 -0.824 1.00 0.00 C ATOM 655 CD GLN A 165 4.300 -6.616 -0.631 1.00 0.00 C ATOM 656 OE1 GLN A 165 4.823 -7.722 -0.694 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.008 -5.512 -0.393 1.00 0.00 N ATOM 0 H GLN A 165 3.922 -5.151 1.904 1.00 0.00 H new ATOM 0 HA GLN A 165 1.909 -4.993 1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.360 -7.949 0.677 1.00 0.00 H new ATOM 0 HB3 GLN A 165 0.943 -7.113 0.073 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.491 -6.998 -1.722 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.561 -5.408 -0.988 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.541 -4.606 -0.347 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.017 -5.573 -0.257 1.00 0.00 H new ATOM 666 N SER A 166 1.169 -5.800 3.818 1.00 0.00 N ATOM 667 CA SER A 166 0.142 -5.853 4.844 1.00 0.00 C ATOM 668 C SER A 166 -0.648 -4.554 4.874 1.00 0.00 C ATOM 669 O SER A 166 -0.106 -3.511 5.223 1.00 0.00 O ATOM 670 CB SER A 166 0.807 -6.066 6.204 1.00 0.00 C ATOM 671 OG SER A 166 1.565 -7.255 6.192 1.00 0.00 O ATOM 0 H SER A 166 2.076 -5.473 4.150 1.00 0.00 H new ATOM 0 HA SER A 166 -0.539 -6.675 4.622 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.450 -5.218 6.440 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.048 -6.117 6.985 1.00 0.00 H new ATOM 0 HG SER A 166 2.517 -7.035 6.113 1.00 0.00 H new ATOM 677 N ILE A 167 -1.932 -4.605 4.508 1.00 0.00 N ATOM 678 CA ILE A 167 -2.848 -3.469 4.604 1.00 0.00 C ATOM 679 C ILE A 167 -3.084 -3.048 6.050 1.00 0.00 C ATOM 680 O ILE A 167 -3.543 -1.936 6.303 1.00 0.00 O ATOM 681 CB ILE A 167 -4.198 -3.839 3.994 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.801 -5.048 4.723 1.00 0.00 C ATOM 683 CG2 ILE A 167 -4.012 -4.123 2.506 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.887 -5.713 3.889 1.00 0.00 C ATOM 0 H ILE A 167 -2.368 -5.447 4.132 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.388 -2.641 4.065 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.894 -3.008 4.108 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -4.016 -5.771 4.944 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.218 -4.728 5.678 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.972 -4.388 2.063 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.618 -3.235 2.013 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.313 -4.949 2.378 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.293 -6.565 4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.684 -4.996 3.690 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.463 -6.055 2.945 1.00 0.00 H new ATOM 696 N SER A 168 -2.773 -3.942 6.982 1.00 0.00 N ATOM 697 CA SER A 168 -2.850 -3.703 8.410 1.00 0.00 C ATOM 698 C SER A 168 -2.142 -2.397 8.771 1.00 0.00 C ATOM 699 O SER A 168 -2.674 -1.602 9.544 1.00 0.00 O ATOM 700 CB SER A 168 -2.310 -4.915 9.165 1.00 0.00 C ATOM 701 OG SER A 168 -0.939 -5.089 8.903 1.00 0.00 O ATOM 0 H SER A 168 -2.450 -4.882 6.752 1.00 0.00 H new ATOM 0 HA SER A 168 -3.889 -3.578 8.714 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.468 -4.784 10.236 1.00 0.00 H new ATOM 0 HB3 SER A 168 -2.859 -5.809 8.869 1.00 0.00 H new ATOM 0 HG SER A 168 -0.425 -4.404 9.379 1.00 0.00 H new ATOM 707 N HIS A 169 -0.946 -2.192 8.221 1.00 0.00 N ATOM 708 CA HIS A 169 -0.134 -1.013 8.470 1.00 0.00 C ATOM 709 C HIS A 169 0.414 -0.478 7.150 1.00 0.00 C ATOM 710 O HIS A 169 -0.046 -0.846 6.070 1.00 0.00 O ATOM 711 CB HIS A 169 1.003 -1.375 9.427 1.00 0.00 C ATOM 712 CG HIS A 169 1.850 -2.524 8.951 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.801 -3.816 9.417 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.814 -2.486 7.978 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.712 -4.535 8.739 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.370 -3.758 7.855 1.00 0.00 N ATOM 0 H HIS A 169 -0.511 -2.855 7.579 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.742 -0.233 8.929 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.639 -0.501 9.570 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.581 -1.625 10.401 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.096 -1.616 7.403 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.892 -5.590 8.883 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.120 -4.043 7.226 1.00 0.00 H new ATOM 724 N MET A 170 1.413 0.398 7.234 1.00 0.00 N ATOM 725 CA MET A 170 2.069 0.983 6.084 1.00 0.00 C ATOM 726 C MET A 170 3.561 0.711 6.198 1.00 0.00 C ATOM 727 O MET A 170 4.046 0.397 7.283 1.00 0.00 O ATOM 728 CB MET A 170 1.848 2.494 6.128 1.00 0.00 C ATOM 729 CG MET A 170 0.384 2.903 6.000 1.00 0.00 C ATOM 730 SD MET A 170 -0.117 3.351 4.318 1.00 0.00 S ATOM 731 CE MET A 170 -0.099 1.723 3.533 1.00 0.00 C ATOM 0 H MET A 170 1.791 0.722 8.124 1.00 0.00 H new ATOM 0 HA MET A 170 1.674 0.565 5.158 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.244 2.883 7.066 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.418 2.959 5.324 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.243 2.082 6.347 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.196 3.749 6.661 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.789 1.718 2.689 1.00 0.00 H new ATOM 0 HE2 MET A 170 0.908 1.500 3.180 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.406 0.967 4.256 1.00 0.00 H new ATOM 741 N VAL A 171 4.299 0.828 5.094 1.00 0.00 N ATOM 742 CA VAL A 171 5.749 0.755 5.150 1.00 0.00 C ATOM 743 C VAL A 171 6.272 1.834 6.086 1.00 0.00 C ATOM 744 O VAL A 171 7.384 1.739 6.605 1.00 0.00 O ATOM 745 CB VAL A 171 6.334 0.952 3.755 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.177 2.402 3.329 1.00 0.00 C ATOM 747 CG2 VAL A 171 7.816 0.628 3.736 1.00 0.00 C ATOM 0 H VAL A 171 3.916 0.972 4.160 1.00 0.00 H new ATOM 0 HA VAL A 171 6.047 -0.225 5.522 1.00 0.00 H new ATOM 0 HB VAL A 171 5.800 0.286 3.078 1.00 0.00 H new ATOM 0 HG11 VAL A 171 6.597 2.536 2.332 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.119 2.665 3.316 1.00 0.00 H new ATOM 0 HG13 VAL A 171 6.702 3.047 4.033 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.208 0.777 2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.341 1.284 4.431 1.00 0.00 H new ATOM 0 HG23 VAL A 171 7.965 -0.410 4.034 1.00 0.00 H new ATOM 757 N ALA A 172 5.442 2.858 6.294 1.00 0.00 N ATOM 758 CA ALA A 172 5.753 3.946 7.187 1.00 0.00 C ATOM 759 C ALA A 172 5.781 3.462 8.637 1.00 0.00 C ATOM 760 O ALA A 172 6.181 4.192 9.544 1.00 0.00 O ATOM 761 CB ALA A 172 4.693 5.022 7.014 1.00 0.00 C ATOM 0 H ALA A 172 4.533 2.945 5.839 1.00 0.00 H new ATOM 0 HA ALA A 172 6.739 4.347 6.950 1.00 0.00 H new ATOM 0 HB1 ALA A 172 4.909 5.856 7.681 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.696 5.373 5.982 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.713 4.609 7.254 1.00 0.00 H new ATOM 767 N SER A 173 5.347 2.221 8.835 1.00 0.00 N ATOM 768 CA SER A 173 5.187 1.594 10.132 1.00 0.00 C ATOM 769 C SER A 173 5.533 0.113 10.081 1.00 0.00 C ATOM 770 O SER A 173 5.281 -0.605 11.048 1.00 0.00 O ATOM 771 CB SER A 173 3.730 1.741 10.546 1.00 0.00 C ATOM 772 OG SER A 173 3.566 1.542 11.932 1.00 0.00 O ATOM 0 H SER A 173 5.089 1.606 8.064 1.00 0.00 H new ATOM 0 HA SER A 173 5.858 2.075 10.843 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.372 2.734 10.275 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.121 1.022 9.999 1.00 0.00 H new ATOM 0 HG SER A 173 4.079 0.756 12.213 1.00 0.00 H new ATOM 778 N CYS A 174 6.099 -0.369 8.969 1.00 0.00 N ATOM 779 CA CYS A 174 6.334 -1.802 8.820 1.00 0.00 C ATOM 780 C CYS A 174 7.132 -2.340 10.013 1.00 0.00 C ATOM 781 O CYS A 174 8.140 -1.748 10.403 1.00 0.00 O ATOM 782 CB CYS A 174 7.032 -2.126 7.498 1.00 0.00 C ATOM 783 SG CYS A 174 6.817 -3.890 7.132 1.00 0.00 S ATOM 0 H CYS A 174 6.396 0.201 8.177 1.00 0.00 H new ATOM 0 HA CYS A 174 5.364 -2.300 8.801 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.614 -1.521 6.694 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.092 -1.882 7.562 1.00 0.00 H new ATOM 0 HG CYS A 174 5.978 -4.030 6.149 1.00 0.00 H new ATOM 788 N PRO A 175 6.696 -3.462 10.603 1.00 0.00 N ATOM 789 CA PRO A 175 7.388 -4.107 11.702 1.00 0.00 C ATOM 790 C PRO A 175 8.637 -4.833 11.206 1.00 0.00 C ATOM 791 O PRO A 175 9.476 -5.213 12.016 1.00 0.00 O ATOM 792 CB PRO A 175 6.377 -5.109 12.254 1.00 0.00 C ATOM 793 CG PRO A 175 5.574 -5.502 11.021 1.00 0.00 C ATOM 794 CD PRO A 175 5.488 -4.190 10.257 1.00 0.00 C ATOM 0 HA PRO A 175 7.723 -3.392 12.453 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.869 -5.970 12.707 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.745 -4.663 13.022 1.00 0.00 H new ATOM 0 HG2 PRO A 175 6.073 -6.278 10.441 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.588 -5.885 11.283 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.428 -4.364 9.183 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.597 -3.629 10.539 1.00 0.00 H new ATOM 802 N LEU A 176 8.764 -5.027 9.887 1.00 0.00 N ATOM 803 CA LEU A 176 9.902 -5.725 9.316 1.00 0.00 C ATOM 804 C LEU A 176 11.058 -4.762 9.085 1.00 0.00 C ATOM 805 O LEU A 176 12.182 -5.039 9.495 1.00 0.00 O ATOM 806 CB LEU A 176 9.510 -6.322 7.970 1.00 0.00 C ATOM 807 CG LEU A 176 8.266 -7.200 8.076 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.032 -7.832 6.710 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.472 -8.293 9.115 1.00 0.00 C ATOM 0 H LEU A 176 8.083 -4.705 9.199 1.00 0.00 H new ATOM 0 HA LEU A 176 10.207 -6.507 10.011 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.327 -5.519 7.256 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.339 -6.913 7.580 1.00 0.00 H new ATOM 0 HG LEU A 176 7.409 -6.600 8.381 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.148 -8.468 6.750 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.882 -7.048 5.967 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.899 -8.433 6.434 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.575 -8.909 9.177 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.320 -8.914 8.826 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.669 -7.839 10.086 1.00 0.00 H new ATOM 821 N LYS A 177 10.788 -3.632 8.428 1.00 0.00 N ATOM 822 CA LYS A 177 11.843 -2.694 8.075 1.00 0.00 C ATOM 823 C LYS A 177 12.621 -2.248 9.302 1.00 0.00 C ATOM 824 O LYS A 177 13.725 -1.730 9.165 1.00 0.00 O ATOM 825 CB LYS A 177 11.262 -1.497 7.337 1.00 0.00 C ATOM 826 CG LYS A 177 10.555 -0.573 8.316 1.00 0.00 C ATOM 827 CD LYS A 177 10.084 0.694 7.601 1.00 0.00 C ATOM 828 CE LYS A 177 11.270 1.582 7.225 1.00 0.00 C ATOM 829 NZ LYS A 177 10.809 2.833 6.601 1.00 0.00 N ATOM 0 H LYS A 177 9.853 -3.350 8.134 1.00 0.00 H new ATOM 0 HA LYS A 177 12.541 -3.205 7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.057 -0.956 6.823 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.561 -1.835 6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.703 -1.086 8.761 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.229 -0.310 9.131 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.528 0.424 6.703 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.401 1.247 8.245 1.00 0.00 H new ATOM 0 HE2 LYS A 177 11.857 1.809 8.115 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.927 1.048 6.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 11.630 3.421 6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 10.269 2.613 5.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 10.201 3.350 7.268 1.00 0.00 H new ATOM 843 N ALA A 178 12.041 -2.453 10.486 1.00 0.00 N ATOM 844 CA ALA A 178 12.635 -2.054 11.740 1.00 0.00 C ATOM 845 C ALA A 178 14.000 -2.694 11.962 1.00 0.00 C ATOM 846 O ALA A 178 14.777 -2.223 12.791 1.00 0.00 O ATOM 847 CB ALA A 178 11.678 -2.457 12.860 1.00 0.00 C ATOM 0 H ALA A 178 11.134 -2.908 10.590 1.00 0.00 H new ATOM 0 HA ALA A 178 12.795 -0.976 11.728 1.00 0.00 H new ATOM 0 HB1 ALA A 178 12.101 -2.168 13.822 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.721 -1.955 12.719 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.528 -3.536 12.840 1.00 0.00 H new ATOM 853 N GLN A 179 14.295 -3.764 11.218 1.00 0.00 N ATOM 854 CA GLN A 179 15.580 -4.440 11.282 1.00 0.00 C ATOM 855 C GLN A 179 15.998 -4.925 9.896 1.00 0.00 C ATOM 856 O GLN A 179 16.854 -5.803 9.771 1.00 0.00 O ATOM 857 CB GLN A 179 15.510 -5.581 12.305 1.00 0.00 C ATOM 858 CG GLN A 179 14.377 -6.562 11.996 1.00 0.00 C ATOM 859 CD GLN A 179 13.029 -6.123 12.568 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.955 -5.460 13.598 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.950 -6.494 11.892 1.00 0.00 N ATOM 0 H GLN A 179 13.643 -4.182 10.554 1.00 0.00 H new ATOM 0 HA GLN A 179 16.348 -3.742 11.616 1.00 0.00 H new ATOM 0 HB2 GLN A 179 16.459 -6.116 12.316 1.00 0.00 H new ATOM 0 HB3 GLN A 179 15.367 -5.165 13.302 1.00 0.00 H new ATOM 0 HG2 GLN A 179 14.287 -6.675 10.916 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.634 -7.542 12.398 1.00 0.00 H new ATOM 0 HE21 GLN A 179 12.047 -7.045 11.039 1.00 0.00 H new ATOM 0 HE22 GLN A 179 11.023 -6.228 12.225 1.00 0.00 H new ATOM 870 N GLN A 180 15.399 -4.352 8.847 1.00 0.00 N ATOM 871 CA GLN A 180 15.712 -4.718 7.466 1.00 0.00 C ATOM 872 C GLN A 180 16.143 -3.497 6.659 1.00 0.00 C ATOM 873 O GLN A 180 16.892 -3.629 5.695 1.00 0.00 O ATOM 874 CB GLN A 180 14.470 -5.293 6.792 1.00 0.00 C ATOM 875 CG GLN A 180 13.813 -6.424 7.573 1.00 0.00 C ATOM 876 CD GLN A 180 14.420 -7.774 7.217 1.00 0.00 C ATOM 877 OE1 GLN A 180 15.293 -8.278 7.916 1.00 0.00 O ATOM 878 NE2 GLN A 180 13.961 -8.366 6.117 1.00 0.00 N ATOM 0 H GLN A 180 14.688 -3.626 8.932 1.00 0.00 H new ATOM 0 HA GLN A 180 16.521 -5.448 7.495 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.743 -4.493 6.648 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.742 -5.658 5.802 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.927 -6.243 8.642 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.743 -6.438 7.364 1.00 0.00 H new ATOM 0 HE21 GLN A 180 13.234 -7.916 5.561 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.336 -9.270 5.830 1.00 0.00 H new ATOM 887 N GLY A 181 15.667 -2.313 7.051 1.00 0.00 N ATOM 888 CA GLY A 181 15.961 -1.080 6.345 1.00 0.00 C ATOM 889 C GLY A 181 15.206 0.100 6.953 1.00 0.00 C ATOM 890 O GLY A 181 14.380 0.711 6.272 1.00 0.00 O ATOM 0 H GLY A 181 15.068 -2.190 7.867 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.033 -0.885 6.379 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.690 -1.186 5.295 1.00 0.00 H new