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 179 GLN : amide:sc= 0.648 K(o=1.6,f=-0.12) USER MOD Set 1.2: A 180 GLN : amide:sc= 0.988 K(o=1.6,f=-0.12) USER MOD Set 2.1: A 161 CYS SG : rot 142:sc= -0.278! USER MOD Set 2.2: A 164 CYS SG : rot -62:sc= 0.73 USER MOD Set 2.3: A 166 SER OG : rot 103:sc= 1.17 USER MOD Set 2.4: A 168 SER OG : rot 78:sc= 0.174 USER MOD Set 2.5: A 169 HIS : no HD1:sc= -2.37 K(o=-2.2,f=-12!) USER MOD Set 2.6: A 174 CYS SG : rot 105:sc= -1.64! USER MOD Set 3.1: A 139 CYS SG : rot -142:sc= 0.672 USER MOD Set 3.2: A 141 ASN : amide:sc= -0.214 X(o=-1.6,f=-1.8) USER MOD Set 3.3: A 142 CYS SG : rot -129:sc= 0.401! USER MOD Set 3.4: A 147 HIS : no HE2:sc= 0.359 K(o=-1.6,f=-10!) USER MOD Set 3.5: A 152 CYS SG : rot -100:sc= -2.78! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0661 X(o=-0.066,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= -0.0594 X(o=-0.059,f=-0.26) USER MOD Single : A 165 GLN : amide:sc= -0.687 X(o=-0.69,f=-0.82) USER MOD Single : A 170 MET CE :methyl 161:sc= -0.871 (180deg=-1.61) USER MOD Single : A 173 SER OG : rot 180:sc= 0 USER MOD Single : A 177 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0728) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 0.927 3.828 -8.213 1.00 0.00 N ATOM 258 CA CYS A 139 -0.481 4.146 -8.378 1.00 0.00 C ATOM 259 C CYS A 139 -1.202 3.968 -7.042 1.00 0.00 C ATOM 260 O CYS A 139 -1.250 2.867 -6.494 1.00 0.00 O ATOM 261 CB CYS A 139 -1.054 3.254 -9.488 1.00 0.00 C ATOM 262 SG CYS A 139 -2.864 3.182 -9.401 1.00 0.00 S ATOM 0 HA CYS A 139 -0.622 5.185 -8.678 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.749 3.638 -10.461 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.643 2.249 -9.399 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.265 1.982 -9.698 1.00 0.00 H new ATOM 267 N TYR A 140 -1.756 5.068 -6.536 1.00 0.00 N ATOM 268 CA TYR A 140 -2.449 5.098 -5.258 1.00 0.00 C ATOM 269 C TYR A 140 -3.811 4.415 -5.325 1.00 0.00 C ATOM 270 O TYR A 140 -4.582 4.485 -4.367 1.00 0.00 O ATOM 271 CB TYR A 140 -2.571 6.552 -4.790 1.00 0.00 C ATOM 272 CG TYR A 140 -1.243 7.121 -4.345 1.00 0.00 C ATOM 273 CD1 TYR A 140 -0.480 6.438 -3.383 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.764 8.322 -4.889 1.00 0.00 C ATOM 275 CE1 TYR A 140 0.774 6.929 -2.996 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.487 8.820 -4.513 1.00 0.00 C ATOM 277 CZ TYR A 140 1.265 8.119 -3.568 1.00 0.00 C ATOM 278 OH TYR A 140 2.491 8.595 -3.203 1.00 0.00 O ATOM 0 H TYR A 140 -1.734 5.971 -7.010 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.865 4.533 -4.532 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.972 7.161 -5.601 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -3.283 6.609 -3.967 1.00 0.00 H new ATOM 0 HD1 TYR A 140 -0.862 5.530 -2.940 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.365 8.865 -5.603 1.00 0.00 H new ATOM 0 HE1 TYR A 140 1.362 6.397 -2.262 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.857 9.738 -4.945 1.00 0.00 H new ATOM 0 HH TYR A 140 2.679 9.424 -3.692 1.00 0.00 H new ATOM 288 N ASN A 141 -4.114 3.749 -6.443 1.00 0.00 N ATOM 289 CA ASN A 141 -5.382 3.074 -6.610 1.00 0.00 C ATOM 290 C ASN A 141 -5.202 1.567 -6.797 1.00 0.00 C ATOM 291 O ASN A 141 -6.099 0.818 -6.425 1.00 0.00 O ATOM 292 CB ASN A 141 -6.114 3.710 -7.792 1.00 0.00 C ATOM 293 CG ASN A 141 -7.516 3.163 -7.969 1.00 0.00 C ATOM 294 OD1 ASN A 141 -8.487 3.786 -7.554 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.640 1.997 -8.587 1.00 0.00 N ATOM 0 H ASN A 141 -3.487 3.669 -7.244 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.980 3.193 -5.706 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -6.164 4.789 -7.646 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.543 3.538 -8.704 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.565 1.591 -8.730 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.811 1.505 -8.920 1.00 0.00 H new ATOM 302 N CYS A 142 -4.077 1.108 -7.367 1.00 0.00 N ATOM 303 CA CYS A 142 -3.846 -0.316 -7.548 1.00 0.00 C ATOM 304 C CYS A 142 -2.538 -0.765 -6.908 1.00 0.00 C ATOM 305 O CYS A 142 -2.483 -1.795 -6.242 1.00 0.00 O ATOM 306 CB CYS A 142 -3.914 -0.648 -9.034 1.00 0.00 C ATOM 307 SG CYS A 142 -2.407 -0.151 -9.886 1.00 0.00 S ATOM 0 H CYS A 142 -3.323 1.706 -7.706 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.628 -0.874 -7.034 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -4.071 -1.719 -9.163 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.771 -0.145 -9.482 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.713 0.562 -10.929 1.00 0.00 H new ATOM 312 N GLY A 143 -1.483 0.025 -7.127 1.00 0.00 N ATOM 313 CA GLY A 143 -0.152 -0.317 -6.669 1.00 0.00 C ATOM 314 C GLY A 143 0.752 -0.666 -7.853 1.00 0.00 C ATOM 315 O GLY A 143 1.696 -1.441 -7.697 1.00 0.00 O ATOM 0 H GLY A 143 -1.537 0.913 -7.625 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.273 0.519 -6.114 1.00 0.00 H new ATOM 0 HA3 GLY A 143 -0.204 -1.162 -5.983 1.00 0.00 H new ATOM 319 N GLY A 144 0.477 -0.104 -9.033 1.00 0.00 N ATOM 320 CA GLY A 144 1.287 -0.304 -10.229 1.00 0.00 C ATOM 321 C GLY A 144 2.153 0.920 -10.510 1.00 0.00 C ATOM 322 O GLY A 144 1.938 1.973 -9.925 1.00 0.00 O ATOM 0 H GLY A 144 -0.324 0.509 -9.182 1.00 0.00 H new ATOM 0 HA2 GLY A 144 1.921 -1.182 -10.101 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.639 -0.500 -11.083 1.00 0.00 H new ATOM 326 N LEU A 145 3.143 0.802 -11.398 1.00 0.00 N ATOM 327 CA LEU A 145 4.151 1.841 -11.561 1.00 0.00 C ATOM 328 C LEU A 145 4.126 2.466 -12.948 1.00 0.00 C ATOM 329 O LEU A 145 4.497 3.630 -13.109 1.00 0.00 O ATOM 330 CB LEU A 145 5.557 1.298 -11.280 1.00 0.00 C ATOM 331 CG LEU A 145 5.700 -0.220 -11.422 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.173 -0.559 -11.541 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.200 -0.921 -10.166 1.00 0.00 C ATOM 0 H LEU A 145 3.264 -0.003 -12.012 1.00 0.00 H new ATOM 0 HA LEU A 145 3.905 2.615 -10.834 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.260 1.780 -11.960 1.00 0.00 H new ATOM 0 HB3 LEU A 145 5.846 1.583 -10.268 1.00 0.00 H new ATOM 0 HG LEU A 145 5.129 -0.539 -12.294 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.291 -1.638 -11.643 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.591 -0.064 -12.418 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.698 -0.219 -10.648 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.309 -1.999 -10.283 1.00 0.00 H new ATOM 0 HD22 LEU A 145 5.783 -0.589 -9.307 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.150 -0.677 -10.007 1.00 0.00 H new ATOM 345 N ASP A 146 3.693 1.700 -13.949 1.00 0.00 N ATOM 346 CA ASP A 146 3.645 2.165 -15.328 1.00 0.00 C ATOM 347 C ASP A 146 2.552 3.225 -15.518 1.00 0.00 C ATOM 348 O ASP A 146 2.379 3.763 -16.610 1.00 0.00 O ATOM 349 CB ASP A 146 3.409 0.933 -16.203 1.00 0.00 C ATOM 350 CG ASP A 146 3.290 1.284 -17.679 1.00 0.00 C ATOM 351 OD1 ASP A 146 4.284 1.814 -18.227 1.00 0.00 O ATOM 352 OD2 ASP A 146 2.207 1.017 -18.248 1.00 0.00 O ATOM 0 H ASP A 146 3.367 0.742 -13.823 1.00 0.00 H new ATOM 0 HA ASP A 146 4.579 2.651 -15.609 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.230 0.230 -16.065 1.00 0.00 H new ATOM 0 HB3 ASP A 146 2.499 0.429 -15.878 1.00 0.00 H new ATOM 357 N HIS A 147 1.817 3.530 -14.445 1.00 0.00 N ATOM 358 CA HIS A 147 0.712 4.472 -14.474 1.00 0.00 C ATOM 359 C HIS A 147 0.505 5.072 -13.084 1.00 0.00 C ATOM 360 O HIS A 147 1.306 4.846 -12.175 1.00 0.00 O ATOM 361 CB HIS A 147 -0.544 3.733 -14.933 1.00 0.00 C ATOM 362 CG HIS A 147 -0.970 2.655 -13.969 1.00 0.00 C ATOM 363 ND1 HIS A 147 -0.459 1.380 -13.872 1.00 0.00 N ATOM 364 CD2 HIS A 147 -1.940 2.770 -13.018 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.107 0.752 -12.871 1.00 0.00 C ATOM 366 NE2 HIS A 147 -2.032 1.561 -12.323 1.00 0.00 N ATOM 0 H HIS A 147 1.980 3.121 -13.525 1.00 0.00 H new ATOM 0 HA HIS A 147 0.928 5.286 -15.166 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -1.357 4.448 -15.054 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -0.362 3.288 -15.911 1.00 0.00 H new ATOM 0 HD1 HIS A 147 0.278 0.982 -14.454 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.538 3.650 -12.832 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.911 -0.261 -12.553 1.00 0.00 H new ATOM 374 N HIS A 148 -0.576 5.837 -12.914 1.00 0.00 N ATOM 375 CA HIS A 148 -0.928 6.468 -11.645 1.00 0.00 C ATOM 376 C HIS A 148 -2.410 6.267 -11.358 1.00 0.00 C ATOM 377 O HIS A 148 -3.148 5.785 -12.215 1.00 0.00 O ATOM 378 CB HIS A 148 -0.574 7.958 -11.711 1.00 0.00 C ATOM 379 CG HIS A 148 0.909 8.215 -11.705 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.596 9.023 -12.616 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.797 7.710 -10.802 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.883 8.969 -12.240 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.034 8.192 -11.153 1.00 0.00 N ATOM 0 H HIS A 148 -1.238 6.036 -13.664 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.365 6.010 -10.832 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -1.007 8.388 -12.614 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -1.029 8.471 -10.864 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.571 7.057 -9.972 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.690 9.481 -12.743 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.913 7.995 -10.674 1.00 0.00 H new ATOM 391 N ALA A 149 -2.858 6.628 -10.153 1.00 0.00 N ATOM 392 CA ALA A 149 -4.219 6.366 -9.704 1.00 0.00 C ATOM 393 C ALA A 149 -5.268 6.987 -10.624 1.00 0.00 C ATOM 394 O ALA A 149 -6.386 6.485 -10.717 1.00 0.00 O ATOM 395 CB ALA A 149 -4.386 6.910 -8.286 1.00 0.00 C ATOM 0 H ALA A 149 -2.282 7.111 -9.463 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.377 5.288 -9.724 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -5.402 6.719 -7.940 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.677 6.416 -7.621 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -4.198 7.984 -8.284 1.00 0.00 H new ATOM 401 N LYS A 150 -4.911 8.079 -11.303 1.00 0.00 N ATOM 402 CA LYS A 150 -5.789 8.784 -12.223 1.00 0.00 C ATOM 403 C LYS A 150 -5.833 8.123 -13.593 1.00 0.00 C ATOM 404 O LYS A 150 -6.672 8.471 -14.416 1.00 0.00 O ATOM 405 CB LYS A 150 -5.297 10.221 -12.366 1.00 0.00 C ATOM 406 CG LYS A 150 -3.848 10.283 -12.862 1.00 0.00 C ATOM 407 CD LYS A 150 -3.229 11.636 -12.525 1.00 0.00 C ATOM 408 CE LYS A 150 -3.056 11.737 -11.012 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.552 13.068 -10.626 1.00 0.00 N ATOM 0 H LYS A 150 -3.986 8.501 -11.224 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.800 8.758 -11.816 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.942 10.758 -13.062 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.373 10.728 -11.404 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.265 9.485 -12.403 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.818 10.120 -13.939 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.265 11.744 -13.023 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.867 12.443 -12.886 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -4.010 11.549 -10.520 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.363 10.968 -10.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.443 13.112 -9.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.631 13.235 -11.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.226 13.797 -10.934 1.00 0.00 H new ATOM 423 N GLU A 151 -4.928 7.178 -13.818 1.00 0.00 N ATOM 424 CA GLU A 151 -4.872 6.393 -15.044 1.00 0.00 C ATOM 425 C GLU A 151 -5.236 4.929 -14.808 1.00 0.00 C ATOM 426 O GLU A 151 -5.299 4.148 -15.755 1.00 0.00 O ATOM 427 CB GLU A 151 -3.457 6.441 -15.616 1.00 0.00 C ATOM 428 CG GLU A 151 -2.881 7.852 -15.622 1.00 0.00 C ATOM 429 CD GLU A 151 -1.564 7.891 -16.381 1.00 0.00 C ATOM 430 OE1 GLU A 151 -1.615 7.754 -17.625 1.00 0.00 O ATOM 431 OE2 GLU A 151 -0.518 8.058 -15.716 1.00 0.00 O ATOM 0 H GLU A 151 -4.203 6.932 -13.144 1.00 0.00 H new ATOM 0 HA GLU A 151 -5.595 6.825 -15.736 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.809 5.789 -15.030 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -3.466 6.051 -16.634 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -3.592 8.539 -16.082 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.727 8.192 -14.598 1.00 0.00 H new ATOM 438 N CYS A 152 -5.472 4.566 -13.546 1.00 0.00 N ATOM 439 CA CYS A 152 -5.805 3.208 -13.143 1.00 0.00 C ATOM 440 C CYS A 152 -7.089 2.726 -13.813 1.00 0.00 C ATOM 441 O CYS A 152 -7.860 3.523 -14.349 1.00 0.00 O ATOM 442 CB CYS A 152 -5.877 3.136 -11.625 1.00 0.00 C ATOM 443 SG CYS A 152 -5.402 1.461 -11.143 1.00 0.00 S ATOM 0 H CYS A 152 -5.435 5.222 -12.766 1.00 0.00 H new ATOM 0 HA CYS A 152 -5.020 2.530 -13.478 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.209 3.870 -11.173 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.884 3.365 -11.277 1.00 0.00 H new ATOM 0 HG CYS A 152 -6.469 0.763 -10.892 1.00 0.00 H new ATOM 570 N LYS A 160 -1.378 -1.671 0.222 1.00 0.00 N ATOM 571 CA LYS A 160 -0.482 -2.492 1.019 1.00 0.00 C ATOM 572 C LYS A 160 0.816 -1.807 1.451 1.00 0.00 C ATOM 573 O LYS A 160 1.153 -0.701 1.027 1.00 0.00 O ATOM 574 CB LYS A 160 -0.165 -3.764 0.250 1.00 0.00 C ATOM 575 CG LYS A 160 -1.402 -4.598 -0.090 1.00 0.00 C ATOM 576 CD LYS A 160 -1.094 -5.552 -1.240 1.00 0.00 C ATOM 577 CE LYS A 160 -2.219 -5.455 -2.267 1.00 0.00 C ATOM 578 NZ LYS A 160 -1.893 -6.219 -3.483 1.00 0.00 N ATOM 0 HA LYS A 160 -1.012 -2.703 1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.351 -3.501 -0.674 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.523 -4.372 0.838 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.720 -5.163 0.786 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.228 -3.942 -0.364 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.139 -5.295 -1.699 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.006 -6.574 -0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.145 -5.833 -1.834 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.391 -4.410 -2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -2.674 -6.136 -4.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.022 -5.841 -3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -1.753 -7.220 -3.237 1.00 0.00 H new ATOM 592 N CYS A 161 1.555 -2.496 2.320 1.00 0.00 N ATOM 593 CA CYS A 161 2.881 -2.090 2.753 1.00 0.00 C ATOM 594 C CYS A 161 3.895 -2.439 1.664 1.00 0.00 C ATOM 595 O CYS A 161 3.943 -3.577 1.198 1.00 0.00 O ATOM 596 CB CYS A 161 3.165 -2.840 4.055 1.00 0.00 C ATOM 597 SG CYS A 161 4.860 -2.604 4.627 1.00 0.00 S ATOM 0 H CYS A 161 1.239 -3.366 2.747 1.00 0.00 H new ATOM 0 HA CYS A 161 2.949 -1.016 2.924 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.473 -2.500 4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.979 -3.904 3.907 1.00 0.00 H new ATOM 0 HG CYS A 161 4.870 -2.497 5.923 1.00 0.00 H new ATOM 602 N HIS A 162 4.724 -1.479 1.249 1.00 0.00 N ATOM 603 CA HIS A 162 5.783 -1.696 0.270 1.00 0.00 C ATOM 604 C HIS A 162 6.896 -2.574 0.842 1.00 0.00 C ATOM 605 O HIS A 162 7.982 -2.642 0.268 1.00 0.00 O ATOM 606 CB HIS A 162 6.350 -0.344 -0.187 1.00 0.00 C ATOM 607 CG HIS A 162 5.492 0.364 -1.200 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.640 -0.260 -2.115 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.437 1.715 -1.386 1.00 0.00 C ATOM 610 CE1 HIS A 162 4.095 0.736 -2.832 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.550 1.930 -2.416 1.00 0.00 N ATOM 0 H HIS A 162 4.676 -0.519 1.589 1.00 0.00 H new ATOM 0 HA HIS A 162 5.357 -2.217 -0.587 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.474 0.300 0.684 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.342 -0.501 -0.611 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.982 2.467 -0.834 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.386 0.596 -3.635 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.284 2.838 -2.797 1.00 0.00 H new ATOM 619 N PHE A 163 6.654 -3.253 1.961 1.00 0.00 N ATOM 620 CA PHE A 163 7.696 -3.981 2.660 1.00 0.00 C ATOM 621 C PHE A 163 7.273 -5.401 3.004 1.00 0.00 C ATOM 622 O PHE A 163 8.069 -6.328 2.887 1.00 0.00 O ATOM 623 CB PHE A 163 7.973 -3.197 3.932 1.00 0.00 C ATOM 624 CG PHE A 163 9.355 -3.359 4.500 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.661 -4.494 5.263 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.323 -2.376 4.264 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.958 -4.645 5.778 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.612 -2.529 4.785 1.00 0.00 C ATOM 629 CZ PHE A 163 11.931 -3.667 5.534 1.00 0.00 C ATOM 0 H PHE A 163 5.736 -3.311 2.401 1.00 0.00 H new ATOM 0 HA PHE A 163 8.580 -4.072 2.029 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.803 -2.139 3.731 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.249 -3.498 4.689 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.907 -5.244 5.453 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.075 -1.501 3.681 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.207 -5.518 6.364 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.360 -1.770 4.609 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.930 -3.792 5.925 1.00 0.00 H new ATOM 639 N CYS A 164 6.017 -5.561 3.422 1.00 0.00 N ATOM 640 CA CYS A 164 5.465 -6.858 3.789 1.00 0.00 C ATOM 641 C CYS A 164 4.107 -7.098 3.127 1.00 0.00 C ATOM 642 O CYS A 164 3.436 -8.095 3.399 1.00 0.00 O ATOM 643 CB CYS A 164 5.334 -6.876 5.303 1.00 0.00 C ATOM 644 SG CYS A 164 4.090 -5.660 5.758 1.00 0.00 S ATOM 0 H CYS A 164 5.355 -4.791 3.515 1.00 0.00 H new ATOM 0 HA CYS A 164 6.123 -7.656 3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.044 -7.868 5.650 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.289 -6.640 5.772 1.00 0.00 H new ATOM 0 HG CYS A 164 4.485 -4.477 5.391 1.00 0.00 H new ATOM 649 N GLN A 165 3.709 -6.170 2.259 1.00 0.00 N ATOM 650 CA GLN A 165 2.436 -6.158 1.548 1.00 0.00 C ATOM 651 C GLN A 165 1.235 -6.265 2.494 1.00 0.00 C ATOM 652 O GLN A 165 0.157 -6.704 2.090 1.00 0.00 O ATOM 653 CB GLN A 165 2.411 -7.204 0.425 1.00 0.00 C ATOM 654 CG GLN A 165 3.321 -6.796 -0.737 1.00 0.00 C ATOM 655 CD GLN A 165 4.800 -6.848 -0.370 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.402 -7.919 -0.335 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.406 -5.697 -0.092 1.00 0.00 N ATOM 0 H GLN A 165 4.294 -5.369 2.022 1.00 0.00 H new ATOM 0 HA GLN A 165 2.342 -5.183 1.069 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.730 -8.170 0.818 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.390 -7.328 0.064 1.00 0.00 H new ATOM 0 HG2 GLN A 165 3.138 -7.455 -1.586 1.00 0.00 H new ATOM 0 HG3 GLN A 165 3.065 -5.786 -1.057 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.882 -4.823 -0.129 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.395 -5.689 0.158 1.00 0.00 H new ATOM 666 N SER A 166 1.401 -5.871 3.757 1.00 0.00 N ATOM 667 CA SER A 166 0.315 -5.872 4.727 1.00 0.00 C ATOM 668 C SER A 166 -0.483 -4.575 4.628 1.00 0.00 C ATOM 669 O SER A 166 0.035 -3.507 4.944 1.00 0.00 O ATOM 670 CB SER A 166 0.904 -6.000 6.132 1.00 0.00 C ATOM 671 OG SER A 166 1.683 -7.174 6.242 1.00 0.00 O ATOM 0 H SER A 166 2.291 -5.544 4.132 1.00 0.00 H new ATOM 0 HA SER A 166 -0.350 -6.711 4.521 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.518 -5.128 6.355 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.100 -6.020 6.868 1.00 0.00 H new ATOM 0 HG SER A 166 2.634 -6.940 6.206 1.00 0.00 H new ATOM 677 N ILE A 167 -1.744 -4.667 4.192 1.00 0.00 N ATOM 678 CA ILE A 167 -2.673 -3.537 4.147 1.00 0.00 C ATOM 679 C ILE A 167 -2.987 -3.005 5.540 1.00 0.00 C ATOM 680 O ILE A 167 -3.476 -1.885 5.677 1.00 0.00 O ATOM 681 CB ILE A 167 -3.983 -3.988 3.498 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.596 -5.150 4.288 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.708 -4.390 2.051 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.624 -5.913 3.467 1.00 0.00 C ATOM 0 H ILE A 167 -2.151 -5.540 3.857 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.200 -2.742 3.570 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.701 -3.168 3.507 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.806 -5.831 4.604 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.067 -4.766 5.193 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.637 -4.713 1.580 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.303 -3.537 1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -2.988 -5.208 2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.034 -6.728 4.064 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.428 -5.238 3.173 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.148 -6.320 2.575 1.00 0.00 H new ATOM 696 N SER A 168 -2.703 -3.811 6.562 1.00 0.00 N ATOM 697 CA SER A 168 -2.845 -3.444 7.959 1.00 0.00 C ATOM 698 C SER A 168 -2.182 -2.089 8.233 1.00 0.00 C ATOM 699 O SER A 168 -2.767 -1.234 8.897 1.00 0.00 O ATOM 700 CB SER A 168 -2.295 -4.572 8.826 1.00 0.00 C ATOM 701 OG SER A 168 -0.916 -4.726 8.590 1.00 0.00 O ATOM 0 H SER A 168 -2.359 -4.762 6.431 1.00 0.00 H new ATOM 0 HA SER A 168 -3.897 -3.316 8.213 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.471 -4.352 9.879 1.00 0.00 H new ATOM 0 HB3 SER A 168 -2.818 -5.502 8.603 1.00 0.00 H new ATOM 0 HG SER A 168 -0.422 -4.027 9.067 1.00 0.00 H new ATOM 707 N HIS A 169 -0.955 -1.910 7.730 1.00 0.00 N ATOM 708 CA HIS A 169 -0.147 -0.723 7.936 1.00 0.00 C ATOM 709 C HIS A 169 0.494 -0.283 6.621 1.00 0.00 C ATOM 710 O HIS A 169 0.102 -0.733 5.548 1.00 0.00 O ATOM 711 CB HIS A 169 0.922 -1.028 8.991 1.00 0.00 C ATOM 712 CG HIS A 169 1.785 -2.218 8.648 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.680 -3.472 9.200 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.808 -2.263 7.740 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.613 -4.255 8.633 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.333 -3.556 7.736 1.00 0.00 N ATOM 0 H HIS A 169 -0.492 -2.613 7.153 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.775 0.095 8.289 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.558 -0.152 9.116 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.435 -1.207 9.949 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.150 -1.439 7.131 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.764 -5.299 8.865 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.106 -3.902 7.168 1.00 0.00 H new ATOM 724 N MET A 170 1.487 0.604 6.702 1.00 0.00 N ATOM 725 CA MET A 170 2.247 1.067 5.558 1.00 0.00 C ATOM 726 C MET A 170 3.716 0.793 5.835 1.00 0.00 C ATOM 727 O MET A 170 4.092 0.599 6.992 1.00 0.00 O ATOM 728 CB MET A 170 2.045 2.574 5.402 1.00 0.00 C ATOM 729 CG MET A 170 0.596 2.969 5.113 1.00 0.00 C ATOM 730 SD MET A 170 0.212 3.251 3.369 1.00 0.00 S ATOM 731 CE MET A 170 0.458 1.591 2.704 1.00 0.00 C ATOM 0 H MET A 170 1.785 1.023 7.583 1.00 0.00 H new ATOM 0 HA MET A 170 1.923 0.559 4.650 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.374 3.073 6.313 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.680 2.936 4.593 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.060 2.185 5.492 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.365 3.876 5.671 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.048 1.505 1.743 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.524 1.407 2.570 1.00 0.00 H new ATOM 0 HE3 MET A 170 0.047 0.857 3.397 1.00 0.00 H new ATOM 741 N VAL A 171 4.557 0.774 4.804 1.00 0.00 N ATOM 742 CA VAL A 171 5.997 0.662 4.985 1.00 0.00 C ATOM 743 C VAL A 171 6.481 1.805 5.852 1.00 0.00 C ATOM 744 O VAL A 171 7.524 1.723 6.494 1.00 0.00 O ATOM 745 CB VAL A 171 6.702 0.714 3.635 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.645 2.130 3.080 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.167 0.339 3.775 1.00 0.00 C ATOM 0 H VAL A 171 4.261 0.835 3.830 1.00 0.00 H new ATOM 0 HA VAL A 171 6.224 -0.289 5.466 1.00 0.00 H new ATOM 0 HB VAL A 171 6.199 0.011 2.971 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.150 2.163 2.115 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.605 2.430 2.956 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.139 2.812 3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.649 0.383 2.798 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.658 1.036 4.454 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.247 -0.672 4.174 1.00 0.00 H new ATOM 757 N ALA A 172 5.703 2.886 5.871 1.00 0.00 N ATOM 758 CA ALA A 172 6.011 4.047 6.667 1.00 0.00 C ATOM 759 C ALA A 172 5.963 3.699 8.152 1.00 0.00 C ATOM 760 O ALA A 172 6.416 4.473 8.995 1.00 0.00 O ATOM 761 CB ALA A 172 4.994 5.131 6.340 1.00 0.00 C ATOM 0 H ALA A 172 4.842 2.970 5.330 1.00 0.00 H new ATOM 0 HA ALA A 172 7.017 4.401 6.440 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.208 6.021 6.932 1.00 0.00 H new ATOM 0 HB2 ALA A 172 5.053 5.377 5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.992 4.772 6.574 1.00 0.00 H new ATOM 767 N SER A 173 5.410 2.525 8.456 1.00 0.00 N ATOM 768 CA SER A 173 5.203 2.028 9.789 1.00 0.00 C ATOM 769 C SER A 173 5.405 0.512 9.840 1.00 0.00 C ATOM 770 O SER A 173 4.970 -0.111 10.806 1.00 0.00 O ATOM 771 CB SER A 173 3.776 2.391 10.196 1.00 0.00 C ATOM 772 OG SER A 173 3.797 3.501 11.066 1.00 0.00 O ATOM 0 H SER A 173 5.085 1.877 7.739 1.00 0.00 H new ATOM 0 HA SER A 173 5.923 2.474 10.475 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.183 2.622 9.311 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.300 1.542 10.686 1.00 0.00 H new ATOM 0 HG SER A 173 2.880 3.732 11.324 1.00 0.00 H new ATOM 778 N CYS A 174 6.048 -0.090 8.828 1.00 0.00 N ATOM 779 CA CYS A 174 6.221 -1.537 8.835 1.00 0.00 C ATOM 780 C CYS A 174 6.871 -1.987 10.148 1.00 0.00 C ATOM 781 O CYS A 174 7.858 -1.396 10.591 1.00 0.00 O ATOM 782 CB CYS A 174 7.036 -2.008 7.637 1.00 0.00 C ATOM 783 SG CYS A 174 6.792 -3.791 7.413 1.00 0.00 S ATOM 0 H CYS A 174 6.444 0.391 8.020 1.00 0.00 H new ATOM 0 HA CYS A 174 5.235 -1.995 8.758 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.729 -1.471 6.739 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.093 -1.790 7.793 1.00 0.00 H new ATOM 0 HG CYS A 174 6.004 -3.997 6.400 1.00 0.00 H new ATOM 788 N PRO A 175 6.332 -3.029 10.786 1.00 0.00 N ATOM 789 CA PRO A 175 6.885 -3.596 11.999 1.00 0.00 C ATOM 790 C PRO A 175 8.138 -4.410 11.698 1.00 0.00 C ATOM 791 O PRO A 175 8.895 -4.728 12.614 1.00 0.00 O ATOM 792 CB PRO A 175 5.789 -4.507 12.541 1.00 0.00 C ATOM 793 CG PRO A 175 5.058 -4.954 11.282 1.00 0.00 C ATOM 794 CD PRO A 175 5.130 -3.729 10.387 1.00 0.00 C ATOM 0 HA PRO A 175 7.176 -2.822 12.709 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.203 -5.354 13.089 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.126 -3.977 13.225 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.539 -5.818 10.822 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.027 -5.238 11.494 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.172 -4.013 9.336 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.249 -3.099 10.512 1.00 0.00 H new ATOM 802 N LEU A 176 8.379 -4.756 10.429 1.00 0.00 N ATOM 803 CA LEU A 176 9.541 -5.546 10.071 1.00 0.00 C ATOM 804 C LEU A 176 10.753 -4.649 9.930 1.00 0.00 C ATOM 805 O LEU A 176 11.767 -4.873 10.586 1.00 0.00 O ATOM 806 CB LEU A 176 9.278 -6.258 8.744 1.00 0.00 C ATOM 807 CG LEU A 176 7.973 -7.051 8.747 1.00 0.00 C ATOM 808 CD1 LEU A 176 7.876 -7.780 7.415 1.00 0.00 C ATOM 809 CD2 LEU A 176 7.942 -8.066 9.882 1.00 0.00 C ATOM 0 H LEU A 176 7.783 -4.498 9.643 1.00 0.00 H new ATOM 0 HA LEU A 176 9.731 -6.281 10.853 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.248 -5.521 7.941 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.107 -6.932 8.528 1.00 0.00 H new ATOM 0 HG LEU A 176 7.135 -6.369 8.891 1.00 0.00 H new ATOM 0 HD11 LEU A 176 6.953 -8.358 7.383 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.878 -7.054 6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.728 -8.451 7.304 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.000 -8.613 9.855 1.00 0.00 H new ATOM 0 HD22 LEU A 176 8.771 -8.765 9.768 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.033 -7.547 10.836 1.00 0.00 H new ATOM 821 N LYS A 177 10.656 -3.625 9.073 1.00 0.00 N ATOM 822 CA LYS A 177 11.776 -2.745 8.758 1.00 0.00 C ATOM 823 C LYS A 177 12.421 -2.181 10.012 1.00 0.00 C ATOM 824 O LYS A 177 13.578 -1.772 9.972 1.00 0.00 O ATOM 825 CB LYS A 177 11.297 -1.624 7.849 1.00 0.00 C ATOM 826 CG LYS A 177 10.449 -0.661 8.659 1.00 0.00 C ATOM 827 CD LYS A 177 9.864 0.432 7.762 1.00 0.00 C ATOM 828 CE LYS A 177 10.942 1.383 7.245 1.00 0.00 C ATOM 829 NZ LYS A 177 11.440 2.254 8.324 1.00 0.00 N ATOM 0 H LYS A 177 9.795 -3.387 8.580 1.00 0.00 H new ATOM 0 HA LYS A 177 12.538 -3.330 8.244 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.149 -1.102 7.414 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.717 -2.032 7.021 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.643 -1.205 9.151 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.054 -0.208 9.445 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.350 -0.028 6.918 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.118 0.998 8.319 1.00 0.00 H new ATOM 0 HE2 LYS A 177 11.768 0.808 6.826 1.00 0.00 H new ATOM 0 HE3 LYS A 177 10.537 1.993 6.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.028 3.009 7.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 10.635 2.677 8.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.009 1.692 8.989 1.00 0.00 H new ATOM 843 N ALA A 178 11.676 -2.160 11.115 1.00 0.00 N ATOM 844 CA ALA A 178 12.152 -1.635 12.375 1.00 0.00 C ATOM 845 C ALA A 178 13.425 -2.348 12.831 1.00 0.00 C ATOM 846 O ALA A 178 14.166 -1.824 13.656 1.00 0.00 O ATOM 847 CB ALA A 178 11.054 -1.827 13.417 1.00 0.00 C ATOM 0 H ALA A 178 10.719 -2.511 11.151 1.00 0.00 H new ATOM 0 HA ALA A 178 12.391 -0.578 12.254 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.392 -1.437 14.377 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.157 -1.292 13.103 1.00 0.00 H new ATOM 0 HB3 ALA A 178 10.828 -2.889 13.516 1.00 0.00 H new ATOM 853 N GLN A 179 13.674 -3.542 12.286 1.00 0.00 N ATOM 854 CA GLN A 179 14.865 -4.316 12.582 1.00 0.00 C ATOM 855 C GLN A 179 15.393 -5.034 11.336 1.00 0.00 C ATOM 856 O GLN A 179 16.184 -5.970 11.437 1.00 0.00 O ATOM 857 CB GLN A 179 14.602 -5.251 13.770 1.00 0.00 C ATOM 858 CG GLN A 179 13.250 -5.966 13.747 1.00 0.00 C ATOM 859 CD GLN A 179 13.137 -7.037 12.670 1.00 0.00 C ATOM 860 OE1 GLN A 179 14.125 -7.646 12.264 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.923 -7.274 12.196 1.00 0.00 N ATOM 0 H GLN A 179 13.045 -3.995 11.623 1.00 0.00 H new ATOM 0 HA GLN A 179 15.667 -3.642 12.883 1.00 0.00 H new ATOM 0 HB2 GLN A 179 15.392 -6.002 13.803 1.00 0.00 H new ATOM 0 HB3 GLN A 179 14.674 -4.672 14.691 1.00 0.00 H new ATOM 0 HG2 GLN A 179 13.075 -6.424 14.721 1.00 0.00 H new ATOM 0 HG3 GLN A 179 12.462 -5.228 13.596 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.124 -6.751 12.555 1.00 0.00 H new ATOM 0 HE22 GLN A 179 11.787 -7.980 11.472 1.00 0.00 H new ATOM 870 N GLN A 180 14.958 -4.592 10.151 1.00 0.00 N ATOM 871 CA GLN A 180 15.416 -5.145 8.880 1.00 0.00 C ATOM 872 C GLN A 180 16.067 -4.067 8.025 1.00 0.00 C ATOM 873 O GLN A 180 16.881 -4.370 7.156 1.00 0.00 O ATOM 874 CB GLN A 180 14.222 -5.685 8.084 1.00 0.00 C ATOM 875 CG GLN A 180 13.290 -6.590 8.881 1.00 0.00 C ATOM 876 CD GLN A 180 13.557 -8.066 8.614 1.00 0.00 C ATOM 877 OE1 GLN A 180 13.425 -8.531 7.482 1.00 0.00 O ATOM 878 NE2 GLN A 180 13.934 -8.809 9.651 1.00 0.00 N ATOM 0 H GLN A 180 14.277 -3.839 10.050 1.00 0.00 H new ATOM 0 HA GLN A 180 16.131 -5.936 9.106 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.648 -4.843 7.698 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.596 -6.238 7.222 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.411 -6.387 9.945 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.256 -6.358 8.628 1.00 0.00 H new ATOM 0 HE21 GLN A 180 14.032 -8.385 10.574 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.125 -9.803 9.524 1.00 0.00 H new ATOM 887 N GLY A 181 15.709 -2.802 8.269 1.00 0.00 N ATOM 888 CA GLY A 181 16.217 -1.681 7.500 1.00 0.00 C ATOM 889 C GLY A 181 15.582 -0.379 7.969 1.00 0.00 C ATOM 890 O GLY A 181 14.896 0.278 7.187 1.00 0.00 O ATOM 0 H GLY A 181 15.058 -2.535 9.008 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.300 -1.622 7.605 1.00 0.00 H new ATOM 0 HA3 GLY A 181 16.007 -1.834 6.441 1.00 0.00 H new