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 144:sc= 0.223 USER MOD Set 1.2: A 164 CYS SG : rot -62:sc= 0.709 USER MOD Set 1.3: A 166 SER OG : rot 100:sc= 1.17 USER MOD Set 1.4: A 168 SER OG : rot 71:sc= 0.0332 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -2.13 K(o=-1.3,f=-10!) USER MOD Set 1.6: A 174 CYS SG : rot 107:sc= -1.29! USER MOD Set 2.1: A 139 CYS SG : rot 139:sc= 1.06 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.418 K(o=1.6,f=0.29) USER MOD Set 2.3: A 142 CYS SG : rot -62:sc= 1.03 USER MOD Set 2.4: A 147 HIS : no HD1:sc= -0.915 K(o=1.6,f=-4.7!) USER MOD Set 2.5: A 152 CYS SG : rot 110:sc= -0.0294 USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.1 X(o=-0.1,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= -0.0208 X(o=-0.021,f=-0.1) USER MOD Single : A 165 GLN : amide:sc= -1.08 X(o=-1.1,f=-1) USER MOD Single : A 170 MET CE :methyl 157:sc= -0.341 (180deg=-1.36) USER MOD Single : A 173 SER OG : rot -52:sc= 0.017 USER MOD Single : A 177 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00997) USER MOD Single : A 179 GLN : amide:sc= -0.46 K(o=-0.46,f=-3!) USER MOD Single : A 180 GLN : amide:sc= 0 X(o=0,f=0.12) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 2.101 4.101 -7.878 1.00 0.00 N ATOM 258 CA CYS A 139 0.653 4.106 -7.784 1.00 0.00 C ATOM 259 C CYS A 139 0.217 3.668 -6.392 1.00 0.00 C ATOM 260 O CYS A 139 0.405 2.515 -6.012 1.00 0.00 O ATOM 261 CB CYS A 139 0.121 3.185 -8.891 1.00 0.00 C ATOM 262 SG CYS A 139 -1.635 2.822 -8.650 1.00 0.00 S ATOM 0 HA CYS A 139 0.243 5.106 -7.928 1.00 0.00 H new ATOM 0 HB2 CYS A 139 0.268 3.657 -9.863 1.00 0.00 H new ATOM 0 HB3 CYS A 139 0.690 2.255 -8.899 1.00 0.00 H new ATOM 0 HG CYS A 139 -2.247 2.857 -9.797 1.00 0.00 H new ATOM 267 N TYR A 140 -0.363 4.598 -5.629 1.00 0.00 N ATOM 268 CA TYR A 140 -0.835 4.314 -4.286 1.00 0.00 C ATOM 269 C TYR A 140 -1.930 3.256 -4.302 1.00 0.00 C ATOM 270 O TYR A 140 -2.273 2.732 -3.248 1.00 0.00 O ATOM 271 CB TYR A 140 -1.415 5.572 -3.644 1.00 0.00 C ATOM 272 CG TYR A 140 -0.430 6.638 -3.224 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.848 6.301 -2.752 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.818 7.984 -3.290 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.712 7.300 -2.292 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.036 8.990 -2.824 1.00 0.00 C ATOM 277 CZ TYR A 140 1.304 8.651 -2.306 1.00 0.00 C ATOM 278 OH TYR A 140 2.129 9.617 -1.826 1.00 0.00 O ATOM 0 H TYR A 140 -0.515 5.561 -5.929 1.00 0.00 H new ATOM 0 HA TYR A 140 0.022 3.955 -3.716 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.119 6.018 -4.346 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -1.987 5.273 -2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 140 1.165 5.269 -2.744 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.781 8.246 -3.703 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.693 7.037 -1.925 1.00 0.00 H new ATOM 0 HE2 TYR A 140 -0.275 10.024 -2.861 1.00 0.00 H new ATOM 0 HH TYR A 140 1.694 10.491 -1.911 1.00 0.00 H new ATOM 288 N ASN A 141 -2.484 2.943 -5.477 1.00 0.00 N ATOM 289 CA ASN A 141 -3.596 2.022 -5.545 1.00 0.00 C ATOM 290 C ASN A 141 -3.106 0.603 -5.775 1.00 0.00 C ATOM 291 O ASN A 141 -3.591 -0.325 -5.136 1.00 0.00 O ATOM 292 CB ASN A 141 -4.521 2.470 -6.675 1.00 0.00 C ATOM 293 CG ASN A 141 -5.833 1.709 -6.652 1.00 0.00 C ATOM 294 OD1 ASN A 141 -6.567 1.768 -5.670 1.00 0.00 O ATOM 295 ND2 ASN A 141 -6.134 0.989 -7.727 1.00 0.00 N ATOM 0 H ASN A 141 -2.178 3.314 -6.377 1.00 0.00 H new ATOM 0 HA ASN A 141 -4.140 2.026 -4.601 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -4.717 3.538 -6.585 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -4.027 2.317 -7.634 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -7.004 0.457 -7.758 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -5.495 0.968 -8.522 1.00 0.00 H new ATOM 302 N CYS A 142 -2.151 0.413 -6.686 1.00 0.00 N ATOM 303 CA CYS A 142 -1.749 -0.922 -7.078 1.00 0.00 C ATOM 304 C CYS A 142 -0.269 -1.155 -6.796 1.00 0.00 C ATOM 305 O CYS A 142 0.127 -2.259 -6.422 1.00 0.00 O ATOM 306 CB CYS A 142 -2.152 -1.119 -8.536 1.00 0.00 C ATOM 307 SG CYS A 142 -0.895 -0.457 -9.651 1.00 0.00 S ATOM 0 H CYS A 142 -1.650 1.165 -7.158 1.00 0.00 H new ATOM 0 HA CYS A 142 -2.258 -1.681 -6.484 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.298 -2.180 -8.736 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.106 -0.625 -8.723 1.00 0.00 H new ATOM 0 HG CYS A 142 -0.780 0.824 -9.464 1.00 0.00 H new ATOM 312 N GLY A 143 0.540 -0.109 -6.971 1.00 0.00 N ATOM 313 CA GLY A 143 1.961 -0.159 -6.676 1.00 0.00 C ATOM 314 C GLY A 143 2.803 -0.112 -7.943 1.00 0.00 C ATOM 315 O GLY A 143 3.998 -0.388 -7.891 1.00 0.00 O ATOM 0 H GLY A 143 0.222 0.794 -7.322 1.00 0.00 H new ATOM 0 HA2 GLY A 143 2.228 0.678 -6.031 1.00 0.00 H new ATOM 0 HA3 GLY A 143 2.186 -1.071 -6.124 1.00 0.00 H new ATOM 319 N GLY A 144 2.198 0.235 -9.083 1.00 0.00 N ATOM 320 CA GLY A 144 2.941 0.382 -10.323 1.00 0.00 C ATOM 321 C GLY A 144 3.762 1.669 -10.331 1.00 0.00 C ATOM 322 O GLY A 144 3.546 2.553 -9.508 1.00 0.00 O ATOM 0 H GLY A 144 1.198 0.417 -9.166 1.00 0.00 H new ATOM 0 HA2 GLY A 144 3.602 -0.474 -10.456 1.00 0.00 H new ATOM 0 HA3 GLY A 144 2.249 0.385 -11.165 1.00 0.00 H new ATOM 326 N LEU A 145 4.708 1.779 -11.264 1.00 0.00 N ATOM 327 CA LEU A 145 5.641 2.900 -11.328 1.00 0.00 C ATOM 328 C LEU A 145 5.448 3.666 -12.626 1.00 0.00 C ATOM 329 O LEU A 145 5.745 4.856 -12.698 1.00 0.00 O ATOM 330 CB LEU A 145 7.097 2.418 -11.246 1.00 0.00 C ATOM 331 CG LEU A 145 7.301 0.922 -11.500 1.00 0.00 C ATOM 332 CD1 LEU A 145 8.764 0.656 -11.812 1.00 0.00 C ATOM 333 CD2 LEU A 145 6.936 0.113 -10.254 1.00 0.00 C ATOM 0 H LEU A 145 4.848 1.087 -12.001 1.00 0.00 H new ATOM 0 HA LEU A 145 5.437 3.549 -10.477 1.00 0.00 H new ATOM 0 HB2 LEU A 145 7.690 2.978 -11.969 1.00 0.00 H new ATOM 0 HB3 LEU A 145 7.488 2.660 -10.258 1.00 0.00 H new ATOM 0 HG LEU A 145 6.665 0.628 -12.335 1.00 0.00 H new ATOM 0 HD11 LEU A 145 8.910 -0.409 -11.993 1.00 0.00 H new ATOM 0 HD12 LEU A 145 9.055 1.218 -12.700 1.00 0.00 H new ATOM 0 HD13 LEU A 145 9.379 0.968 -10.968 1.00 0.00 H new ATOM 0 HD21 LEU A 145 7.087 -0.948 -10.452 1.00 0.00 H new ATOM 0 HD22 LEU A 145 7.570 0.420 -9.422 1.00 0.00 H new ATOM 0 HD23 LEU A 145 5.891 0.289 -9.999 1.00 0.00 H new ATOM 345 N ASP A 146 4.942 2.979 -13.650 1.00 0.00 N ATOM 346 CA ASP A 146 4.678 3.563 -14.951 1.00 0.00 C ATOM 347 C ASP A 146 3.413 4.423 -14.914 1.00 0.00 C ATOM 348 O ASP A 146 3.064 5.063 -15.902 1.00 0.00 O ATOM 349 CB ASP A 146 4.548 2.417 -15.953 1.00 0.00 C ATOM 350 CG ASP A 146 4.293 2.916 -17.369 1.00 0.00 C ATOM 351 OD1 ASP A 146 5.200 3.575 -17.931 1.00 0.00 O ATOM 352 OD2 ASP A 146 3.188 2.633 -17.883 1.00 0.00 O ATOM 0 H ASP A 146 4.703 1.989 -13.591 1.00 0.00 H new ATOM 0 HA ASP A 146 5.493 4.223 -15.247 1.00 0.00 H new ATOM 0 HB2 ASP A 146 5.460 1.819 -15.939 1.00 0.00 H new ATOM 0 HB3 ASP A 146 3.732 1.761 -15.648 1.00 0.00 H new ATOM 357 N HIS A 147 2.729 4.447 -13.768 1.00 0.00 N ATOM 358 CA HIS A 147 1.499 5.194 -13.598 1.00 0.00 C ATOM 359 C HIS A 147 1.269 5.528 -12.126 1.00 0.00 C ATOM 360 O HIS A 147 2.082 5.193 -11.265 1.00 0.00 O ATOM 361 CB HIS A 147 0.329 4.364 -14.141 1.00 0.00 C ATOM 362 CG HIS A 147 0.021 3.138 -13.327 1.00 0.00 C ATOM 363 ND1 HIS A 147 0.647 1.917 -13.402 1.00 0.00 N ATOM 364 CD2 HIS A 147 -0.953 3.033 -12.374 1.00 0.00 C ATOM 365 CE1 HIS A 147 0.072 1.105 -12.499 1.00 0.00 C ATOM 366 NE2 HIS A 147 -0.918 1.739 -11.851 1.00 0.00 N ATOM 0 H HIS A 147 3.022 3.942 -12.931 1.00 0.00 H new ATOM 0 HA HIS A 147 1.571 6.131 -14.149 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -0.560 4.993 -14.183 1.00 0.00 H new ATOM 0 HB3 HIS A 147 0.555 4.062 -15.164 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -1.633 3.817 -12.076 1.00 0.00 H new ATOM 0 HE1 HIS A 147 0.366 0.082 -12.319 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -1.522 1.354 -11.125 1.00 0.00 H new ATOM 374 N HIS A 148 0.147 6.195 -11.832 1.00 0.00 N ATOM 375 CA HIS A 148 -0.223 6.587 -10.481 1.00 0.00 C ATOM 376 C HIS A 148 -1.663 6.190 -10.194 1.00 0.00 C ATOM 377 O HIS A 148 -2.375 5.752 -11.096 1.00 0.00 O ATOM 378 CB HIS A 148 -0.020 8.092 -10.305 1.00 0.00 C ATOM 379 CG HIS A 148 1.430 8.482 -10.177 1.00 0.00 C ATOM 380 ND1 HIS A 148 2.086 9.444 -10.948 1.00 0.00 N ATOM 381 CD2 HIS A 148 2.308 7.960 -9.274 1.00 0.00 C ATOM 382 CE1 HIS A 148 3.345 9.479 -10.482 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.509 8.598 -9.480 1.00 0.00 N ATOM 0 H HIS A 148 -0.532 6.478 -12.538 1.00 0.00 H new ATOM 0 HA HIS A 148 0.416 6.068 -9.767 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -0.456 8.613 -11.157 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -0.559 8.424 -9.418 1.00 0.00 H new ATOM 0 HD2 HIS A 148 2.101 7.195 -8.540 1.00 0.00 H new ATOM 0 HE1 HIS A 148 4.121 10.127 -10.861 1.00 0.00 H new ATOM 0 HE2 HIS A 148 4.373 8.432 -8.963 1.00 0.00 H new ATOM 391 N ALA A 149 -2.097 6.339 -8.942 1.00 0.00 N ATOM 392 CA ALA A 149 -3.402 5.866 -8.496 1.00 0.00 C ATOM 393 C ALA A 149 -4.551 6.511 -9.275 1.00 0.00 C ATOM 394 O ALA A 149 -5.650 5.961 -9.329 1.00 0.00 O ATOM 395 CB ALA A 149 -3.525 6.158 -6.999 1.00 0.00 C ATOM 0 H ALA A 149 -1.550 6.792 -8.210 1.00 0.00 H new ATOM 0 HA ALA A 149 -3.475 4.795 -8.683 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.495 5.813 -6.639 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -2.732 5.638 -6.461 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.436 7.231 -6.829 1.00 0.00 H new ATOM 401 N LYS A 150 -4.304 7.675 -9.871 1.00 0.00 N ATOM 402 CA LYS A 150 -5.280 8.394 -10.680 1.00 0.00 C ATOM 403 C LYS A 150 -5.318 7.879 -12.110 1.00 0.00 C ATOM 404 O LYS A 150 -6.242 8.179 -12.859 1.00 0.00 O ATOM 405 CB LYS A 150 -4.922 9.877 -10.673 1.00 0.00 C ATOM 406 CG LYS A 150 -3.533 10.120 -11.276 1.00 0.00 C ATOM 407 CD LYS A 150 -2.996 11.501 -10.917 1.00 0.00 C ATOM 408 CE LYS A 150 -2.779 11.589 -9.410 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.238 12.900 -9.028 1.00 0.00 N ATOM 0 H LYS A 150 -3.405 8.151 -9.803 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.270 8.236 -10.251 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.668 10.436 -11.238 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -4.948 10.254 -9.651 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -2.842 9.357 -10.918 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.584 10.020 -12.360 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.058 11.685 -11.441 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.698 12.270 -11.239 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -3.723 11.417 -8.893 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.094 10.803 -9.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.100 12.932 -7.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.326 13.051 -9.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -2.904 13.646 -9.311 1.00 0.00 H new ATOM 423 N GLU A 151 -4.306 7.102 -12.480 1.00 0.00 N ATOM 424 CA GLU A 151 -4.197 6.484 -13.799 1.00 0.00 C ATOM 425 C GLU A 151 -4.242 4.964 -13.722 1.00 0.00 C ATOM 426 O GLU A 151 -4.065 4.297 -14.739 1.00 0.00 O ATOM 427 CB GLU A 151 -2.879 6.886 -14.463 1.00 0.00 C ATOM 428 CG GLU A 151 -2.526 8.344 -14.202 1.00 0.00 C ATOM 429 CD GLU A 151 -1.367 8.796 -15.090 1.00 0.00 C ATOM 430 OE1 GLU A 151 -0.340 8.083 -15.087 1.00 0.00 O ATOM 431 OE2 GLU A 151 -1.522 9.842 -15.759 1.00 0.00 O ATOM 0 H GLU A 151 -3.525 6.879 -11.863 1.00 0.00 H new ATOM 0 HA GLU A 151 -5.048 6.835 -14.383 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.077 6.248 -14.092 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -2.949 6.717 -15.538 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -3.397 8.972 -14.388 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.258 8.475 -13.154 1.00 0.00 H new ATOM 438 N CYS A 152 -4.473 4.415 -12.524 1.00 0.00 N ATOM 439 CA CYS A 152 -4.497 2.980 -12.321 1.00 0.00 C ATOM 440 C CYS A 152 -5.529 2.313 -13.224 1.00 0.00 C ATOM 441 O CYS A 152 -6.404 2.974 -13.784 1.00 0.00 O ATOM 442 CB CYS A 152 -4.719 2.674 -10.839 1.00 0.00 C ATOM 443 SG CYS A 152 -4.016 1.042 -10.491 1.00 0.00 S ATOM 0 H CYS A 152 -4.647 4.958 -11.678 1.00 0.00 H new ATOM 0 HA CYS A 152 -3.533 2.558 -12.604 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -4.244 3.433 -10.218 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -5.783 2.689 -10.602 1.00 0.00 H new ATOM 0 HG CYS A 152 -2.951 1.176 -9.757 1.00 0.00 H new ATOM 570 N LYS A 160 -1.909 -1.357 0.402 1.00 0.00 N ATOM 571 CA LYS A 160 -1.099 -2.288 1.173 1.00 0.00 C ATOM 572 C LYS A 160 0.272 -1.689 1.449 1.00 0.00 C ATOM 573 O LYS A 160 0.701 -0.765 0.763 1.00 0.00 O ATOM 574 CB LYS A 160 -0.898 -3.559 0.352 1.00 0.00 C ATOM 575 CG LYS A 160 -2.191 -4.333 0.113 1.00 0.00 C ATOM 576 CD LYS A 160 -2.039 -5.256 -1.091 1.00 0.00 C ATOM 577 CE LYS A 160 -3.214 -5.019 -2.042 1.00 0.00 C ATOM 578 NZ LYS A 160 -3.031 -5.759 -3.300 1.00 0.00 N ATOM 0 HA LYS A 160 -1.605 -2.501 2.115 1.00 0.00 H new ATOM 0 HB2 LYS A 160 -0.457 -3.296 -0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 160 -0.185 -4.205 0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -2.442 -4.917 0.998 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -3.014 -3.638 -0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -1.095 -5.061 -1.600 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -2.018 -6.297 -0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -4.142 -5.331 -1.564 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -3.307 -3.954 -2.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.841 -5.582 -3.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -2.156 -5.442 -3.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.966 -6.777 -3.098 1.00 0.00 H new ATOM 592 N CYS A 161 0.959 -2.234 2.452 1.00 0.00 N ATOM 593 CA CYS A 161 2.349 -1.932 2.720 1.00 0.00 C ATOM 594 C CYS A 161 3.190 -2.324 1.502 1.00 0.00 C ATOM 595 O CYS A 161 3.185 -3.477 1.078 1.00 0.00 O ATOM 596 CB CYS A 161 2.748 -2.718 3.970 1.00 0.00 C ATOM 597 SG CYS A 161 4.518 -2.578 4.291 1.00 0.00 S ATOM 0 H CYS A 161 0.554 -2.905 3.105 1.00 0.00 H new ATOM 0 HA CYS A 161 2.512 -0.869 2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.189 -2.348 4.830 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.480 -3.767 3.844 1.00 0.00 H new ATOM 0 HG CYS A 161 4.724 -2.536 5.574 1.00 0.00 H new ATOM 602 N HIS A 162 3.924 -1.370 0.924 1.00 0.00 N ATOM 603 CA HIS A 162 4.797 -1.608 -0.218 1.00 0.00 C ATOM 604 C HIS A 162 5.983 -2.505 0.150 1.00 0.00 C ATOM 605 O HIS A 162 6.931 -2.618 -0.623 1.00 0.00 O ATOM 606 CB HIS A 162 5.308 -0.268 -0.750 1.00 0.00 C ATOM 607 CG HIS A 162 4.302 0.499 -1.566 1.00 0.00 C ATOM 608 ND1 HIS A 162 3.332 -0.063 -2.398 1.00 0.00 N ATOM 609 CD2 HIS A 162 4.209 1.861 -1.626 1.00 0.00 C ATOM 610 CE1 HIS A 162 2.692 0.978 -2.949 1.00 0.00 C ATOM 611 NE2 HIS A 162 3.194 2.143 -2.507 1.00 0.00 N ATOM 0 H HIS A 162 3.926 -0.401 1.243 1.00 0.00 H new ATOM 0 HA HIS A 162 4.219 -2.123 -0.985 1.00 0.00 H new ATOM 0 HB2 HIS A 162 5.621 0.349 0.093 1.00 0.00 H new ATOM 0 HB3 HIS A 162 6.193 -0.446 -1.360 1.00 0.00 H new ATOM 0 HD2 HIS A 162 4.814 2.575 -1.087 1.00 0.00 H new ATOM 0 HE1 HIS A 162 1.880 0.891 -3.655 1.00 0.00 H new ATOM 0 HE2 HIS A 162 2.877 3.074 -2.778 1.00 0.00 H new ATOM 619 N PHE A 163 5.935 -3.140 1.322 1.00 0.00 N ATOM 620 CA PHE A 163 7.071 -3.864 1.853 1.00 0.00 C ATOM 621 C PHE A 163 6.706 -5.266 2.331 1.00 0.00 C ATOM 622 O PHE A 163 7.516 -6.181 2.222 1.00 0.00 O ATOM 623 CB PHE A 163 7.581 -3.029 3.009 1.00 0.00 C ATOM 624 CG PHE A 163 9.020 -3.228 3.374 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.405 -4.370 4.083 1.00 0.00 C ATOM 626 CD2 PHE A 163 9.964 -2.258 3.012 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.756 -4.549 4.414 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.309 -2.423 3.361 1.00 0.00 C ATOM 629 CZ PHE A 163 11.705 -3.574 4.053 1.00 0.00 C ATOM 0 H PHE A 163 5.109 -3.162 1.920 1.00 0.00 H new ATOM 0 HA PHE A 163 7.822 -4.009 1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.430 -1.977 2.767 1.00 0.00 H new ATOM 0 HB3 PHE A 163 6.970 -3.245 3.886 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.670 -5.106 4.373 1.00 0.00 H new ATOM 0 HD2 PHE A 163 9.653 -1.382 2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.068 -5.435 4.946 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.036 -1.669 3.099 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.744 -3.715 4.311 1.00 0.00 H new ATOM 639 N CYS A 164 5.490 -5.428 2.854 1.00 0.00 N ATOM 640 CA CYS A 164 4.993 -6.732 3.273 1.00 0.00 C ATOM 641 C CYS A 164 3.562 -6.975 2.773 1.00 0.00 C ATOM 642 O CYS A 164 2.925 -7.970 3.113 1.00 0.00 O ATOM 643 CB CYS A 164 5.052 -6.794 4.793 1.00 0.00 C ATOM 644 SG CYS A 164 3.814 -5.670 5.458 1.00 0.00 S ATOM 0 H CYS A 164 4.829 -4.664 2.997 1.00 0.00 H new ATOM 0 HA CYS A 164 5.615 -7.515 2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 164 4.865 -7.811 5.138 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.045 -6.515 5.145 1.00 0.00 H new ATOM 0 HG CYS A 164 4.086 -4.455 5.084 1.00 0.00 H new ATOM 649 N GLN A 165 3.073 -6.038 1.957 1.00 0.00 N ATOM 650 CA GLN A 165 1.730 -6.022 1.387 1.00 0.00 C ATOM 651 C GLN A 165 0.631 -6.120 2.446 1.00 0.00 C ATOM 652 O GLN A 165 -0.480 -6.544 2.139 1.00 0.00 O ATOM 653 CB GLN A 165 1.593 -7.064 0.274 1.00 0.00 C ATOM 654 CG GLN A 165 2.478 -6.714 -0.926 1.00 0.00 C ATOM 655 CD GLN A 165 3.960 -6.936 -0.651 1.00 0.00 C ATOM 656 OE1 GLN A 165 4.407 -8.071 -0.511 1.00 0.00 O ATOM 657 NE2 GLN A 165 4.730 -5.856 -0.568 1.00 0.00 N ATOM 0 H GLN A 165 3.630 -5.235 1.665 1.00 0.00 H new ATOM 0 HA GLN A 165 1.585 -5.045 0.927 1.00 0.00 H new ATOM 0 HB2 GLN A 165 1.868 -8.047 0.657 1.00 0.00 H new ATOM 0 HB3 GLN A 165 0.552 -7.125 -0.044 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.177 -7.318 -1.782 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.316 -5.671 -1.199 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.323 -4.929 -0.690 1.00 0.00 H new ATOM 0 HE22 GLN A 165 5.728 -5.954 -0.382 1.00 0.00 H new ATOM 666 N SER A 166 0.927 -5.728 3.687 1.00 0.00 N ATOM 667 CA SER A 166 -0.063 -5.723 4.753 1.00 0.00 C ATOM 668 C SER A 166 -0.847 -4.412 4.753 1.00 0.00 C ATOM 669 O SER A 166 -0.286 -3.359 5.045 1.00 0.00 O ATOM 670 CB SER A 166 0.654 -5.886 6.092 1.00 0.00 C ATOM 671 OG SER A 166 1.382 -7.095 6.089 1.00 0.00 O ATOM 0 H SER A 166 1.852 -5.409 3.974 1.00 0.00 H new ATOM 0 HA SER A 166 -0.762 -6.544 4.595 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.326 -5.045 6.262 1.00 0.00 H new ATOM 0 HB3 SER A 166 -0.070 -5.886 6.907 1.00 0.00 H new ATOM 0 HG SER A 166 2.325 -6.908 5.900 1.00 0.00 H new ATOM 677 N ILE A 167 -2.145 -4.477 4.427 1.00 0.00 N ATOM 678 CA ILE A 167 -3.055 -3.336 4.500 1.00 0.00 C ATOM 679 C ILE A 167 -3.244 -2.830 5.920 1.00 0.00 C ATOM 680 O ILE A 167 -3.720 -1.717 6.130 1.00 0.00 O ATOM 681 CB ILE A 167 -4.428 -3.741 3.952 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.994 -4.930 4.742 1.00 0.00 C ATOM 683 CG2 ILE A 167 -4.282 -4.086 2.475 1.00 0.00 C ATOM 684 CD1 ILE A 167 -6.090 -5.650 3.957 1.00 0.00 C ATOM 0 H ILE A 167 -2.593 -5.334 4.102 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.609 -2.537 3.908 1.00 0.00 H new ATOM 0 HB ILE A 167 -5.128 -2.913 4.061 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -4.191 -5.630 4.974 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.396 -4.579 5.693 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -5.252 -4.376 2.072 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.909 -3.217 1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.580 -4.912 2.362 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.469 -6.486 4.545 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.904 -4.956 3.748 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.680 -6.023 3.018 1.00 0.00 H new ATOM 696 N SER A 168 -2.871 -3.653 6.894 1.00 0.00 N ATOM 697 CA SER A 168 -2.890 -3.309 8.302 1.00 0.00 C ATOM 698 C SER A 168 -2.151 -1.993 8.540 1.00 0.00 C ATOM 699 O SER A 168 -2.651 -1.117 9.246 1.00 0.00 O ATOM 700 CB SER A 168 -2.349 -4.481 9.112 1.00 0.00 C ATOM 701 OG SER A 168 -0.986 -4.707 8.820 1.00 0.00 O ATOM 0 H SER A 168 -2.539 -4.601 6.716 1.00 0.00 H new ATOM 0 HA SER A 168 -3.911 -3.135 8.642 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.469 -4.279 10.176 1.00 0.00 H new ATOM 0 HB3 SER A 168 -2.926 -5.379 8.891 1.00 0.00 H new ATOM 0 HG SER A 168 -0.446 -3.983 9.200 1.00 0.00 H new ATOM 707 N HIS A 169 -0.958 -1.857 7.956 1.00 0.00 N ATOM 708 CA HIS A 169 -0.101 -0.693 8.116 1.00 0.00 C ATOM 709 C HIS A 169 0.378 -0.195 6.752 1.00 0.00 C ATOM 710 O HIS A 169 -0.208 -0.504 5.719 1.00 0.00 O ATOM 711 CB HIS A 169 1.083 -1.040 9.027 1.00 0.00 C ATOM 712 CG HIS A 169 1.886 -2.232 8.579 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.796 -3.506 9.092 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.839 -2.266 7.597 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.679 -4.280 8.440 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.347 -3.565 7.514 1.00 0.00 N ATOM 0 H HIS A 169 -0.558 -2.571 7.347 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.670 0.111 8.584 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.743 -0.175 9.089 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.708 -1.227 10.033 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.147 -1.429 6.988 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.833 -5.332 8.632 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.074 -3.902 6.883 1.00 0.00 H new ATOM 724 N MET A 170 1.457 0.592 6.758 1.00 0.00 N ATOM 725 CA MET A 170 2.090 1.116 5.561 1.00 0.00 C ATOM 726 C MET A 170 3.577 0.809 5.659 1.00 0.00 C ATOM 727 O MET A 170 4.078 0.557 6.752 1.00 0.00 O ATOM 728 CB MET A 170 1.905 2.634 5.522 1.00 0.00 C ATOM 729 CG MET A 170 0.445 3.066 5.438 1.00 0.00 C ATOM 730 SD MET A 170 -0.134 3.452 3.769 1.00 0.00 S ATOM 731 CE MET A 170 -0.163 1.800 3.037 1.00 0.00 C ATOM 0 H MET A 170 1.920 0.885 7.619 1.00 0.00 H new ATOM 0 HA MET A 170 1.654 0.671 4.666 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.354 3.070 6.414 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.445 3.036 4.665 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.179 2.273 5.850 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.303 3.943 6.069 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.854 1.788 2.194 1.00 0.00 H new ATOM 0 HE2 MET A 170 0.837 1.538 2.691 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.489 1.077 3.784 1.00 0.00 H new ATOM 741 N VAL A 171 4.287 0.825 4.532 1.00 0.00 N ATOM 742 CA VAL A 171 5.730 0.677 4.566 1.00 0.00 C ATOM 743 C VAL A 171 6.332 1.762 5.440 1.00 0.00 C ATOM 744 O VAL A 171 7.440 1.619 5.955 1.00 0.00 O ATOM 745 CB VAL A 171 6.299 0.793 3.161 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.223 2.241 2.693 1.00 0.00 C ATOM 747 CG2 VAL A 171 7.764 0.395 3.135 1.00 0.00 C ATOM 0 H VAL A 171 3.889 0.938 3.600 1.00 0.00 H new ATOM 0 HA VAL A 171 5.975 -0.303 4.974 1.00 0.00 H new ATOM 0 HB VAL A 171 5.717 0.135 2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 171 6.632 2.320 1.686 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.183 2.568 2.689 1.00 0.00 H new ATOM 0 HG13 VAL A 171 6.800 2.873 3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.148 0.486 2.119 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.331 1.049 3.797 1.00 0.00 H new ATOM 0 HG23 VAL A 171 7.867 -0.637 3.470 1.00 0.00 H new ATOM 757 N ALA A 172 5.580 2.850 5.603 1.00 0.00 N ATOM 758 CA ALA A 172 5.988 3.967 6.413 1.00 0.00 C ATOM 759 C ALA A 172 6.137 3.554 7.879 1.00 0.00 C ATOM 760 O ALA A 172 6.672 4.297 8.696 1.00 0.00 O ATOM 761 CB ALA A 172 4.946 5.072 6.273 1.00 0.00 C ATOM 0 H ALA A 172 4.665 2.969 5.168 1.00 0.00 H new ATOM 0 HA ALA A 172 6.960 4.327 6.074 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.239 5.928 6.881 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.876 5.376 5.229 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.977 4.703 6.609 1.00 0.00 H new ATOM 767 N SER A 173 5.649 2.352 8.189 1.00 0.00 N ATOM 768 CA SER A 173 5.646 1.787 9.524 1.00 0.00 C ATOM 769 C SER A 173 5.935 0.287 9.498 1.00 0.00 C ATOM 770 O SER A 173 5.780 -0.368 10.528 1.00 0.00 O ATOM 771 CB SER A 173 4.269 2.006 10.147 1.00 0.00 C ATOM 772 OG SER A 173 4.390 2.085 11.549 1.00 0.00 O ATOM 0 H SER A 173 5.235 1.733 7.492 1.00 0.00 H new ATOM 0 HA SER A 173 6.426 2.279 10.106 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.825 2.922 9.758 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.602 1.188 9.875 1.00 0.00 H new ATOM 0 HG SER A 173 4.888 1.308 11.879 1.00 0.00 H new ATOM 778 N CYS A 174 6.340 -0.267 8.346 1.00 0.00 N ATOM 779 CA CYS A 174 6.475 -1.720 8.230 1.00 0.00 C ATOM 780 C CYS A 174 7.290 -2.275 9.399 1.00 0.00 C ATOM 781 O CYS A 174 8.360 -1.756 9.719 1.00 0.00 O ATOM 782 CB CYS A 174 7.099 -2.119 6.896 1.00 0.00 C ATOM 783 SG CYS A 174 6.809 -3.887 6.622 1.00 0.00 S ATOM 0 H CYS A 174 6.574 0.256 7.502 1.00 0.00 H new ATOM 0 HA CYS A 174 5.475 -2.153 8.266 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.663 -1.535 6.086 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.168 -1.908 6.901 1.00 0.00 H new ATOM 0 HG CYS A 174 5.899 -4.041 5.706 1.00 0.00 H new ATOM 788 N PRO A 175 6.798 -3.335 10.048 1.00 0.00 N ATOM 789 CA PRO A 175 7.491 -3.967 11.154 1.00 0.00 C ATOM 790 C PRO A 175 8.690 -4.756 10.650 1.00 0.00 C ATOM 791 O PRO A 175 9.515 -5.183 11.456 1.00 0.00 O ATOM 792 CB PRO A 175 6.459 -4.892 11.780 1.00 0.00 C ATOM 793 CG PRO A 175 5.592 -5.292 10.593 1.00 0.00 C ATOM 794 CD PRO A 175 5.545 -4.009 9.777 1.00 0.00 C ATOM 0 HA PRO A 175 7.878 -3.242 11.870 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.925 -5.758 12.249 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.879 -4.386 12.551 1.00 0.00 H new ATOM 0 HG2 PRO A 175 6.030 -6.116 10.030 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.598 -5.612 10.905 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.436 -4.223 8.714 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.695 -3.390 10.066 1.00 0.00 H new ATOM 802 N LEU A 176 8.800 -4.958 9.333 1.00 0.00 N ATOM 803 CA LEU A 176 9.904 -5.700 8.763 1.00 0.00 C ATOM 804 C LEU A 176 11.071 -4.780 8.465 1.00 0.00 C ATOM 805 O LEU A 176 12.192 -5.065 8.874 1.00 0.00 O ATOM 806 CB LEU A 176 9.453 -6.355 7.460 1.00 0.00 C ATOM 807 CG LEU A 176 8.192 -7.186 7.652 1.00 0.00 C ATOM 808 CD1 LEU A 176 7.886 -7.872 6.330 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.394 -8.228 8.745 1.00 0.00 C ATOM 0 H LEU A 176 8.129 -4.612 8.647 1.00 0.00 H new ATOM 0 HA LEU A 176 10.220 -6.456 9.482 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.270 -5.585 6.710 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.252 -6.990 7.077 1.00 0.00 H new ATOM 0 HG LEU A 176 7.365 -6.544 7.955 1.00 0.00 H new ATOM 0 HD11 LEU A 176 6.985 -8.477 6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.730 -7.119 5.557 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.723 -8.512 6.050 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.481 -8.811 8.866 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.214 -8.891 8.468 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.633 -7.729 9.684 1.00 0.00 H new ATOM 821 N LYS A 177 10.836 -3.668 7.760 1.00 0.00 N ATOM 822 CA LYS A 177 11.917 -2.777 7.363 1.00 0.00 C ATOM 823 C LYS A 177 12.734 -2.326 8.569 1.00 0.00 C ATOM 824 O LYS A 177 13.857 -1.857 8.409 1.00 0.00 O ATOM 825 CB LYS A 177 11.360 -1.580 6.598 1.00 0.00 C ATOM 826 CG LYS A 177 10.723 -0.593 7.562 1.00 0.00 C ATOM 827 CD LYS A 177 10.238 0.656 6.821 1.00 0.00 C ATOM 828 CE LYS A 177 11.379 1.615 6.485 1.00 0.00 C ATOM 829 NZ LYS A 177 11.801 2.375 7.673 1.00 0.00 N ATOM 0 H LYS A 177 9.909 -3.370 7.457 1.00 0.00 H new ATOM 0 HA LYS A 177 12.588 -3.327 6.703 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.159 -1.091 6.041 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.622 -1.916 5.869 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.885 -1.067 8.073 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.444 -0.309 8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.736 0.357 5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.500 1.174 7.433 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.225 1.053 6.089 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.060 2.304 5.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.530 3.066 7.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 10.982 2.875 8.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.190 1.722 8.383 1.00 0.00 H new ATOM 843 N ALA A 178 12.167 -2.469 9.766 1.00 0.00 N ATOM 844 CA ALA A 178 12.797 -2.075 11.009 1.00 0.00 C ATOM 845 C ALA A 178 14.129 -2.782 11.237 1.00 0.00 C ATOM 846 O ALA A 178 14.922 -2.353 12.073 1.00 0.00 O ATOM 847 CB ALA A 178 11.839 -2.407 12.144 1.00 0.00 C ATOM 0 H ALA A 178 11.238 -2.871 9.893 1.00 0.00 H new ATOM 0 HA ALA A 178 13.011 -1.007 10.968 1.00 0.00 H new ATOM 0 HB1 ALA A 178 12.288 -2.120 13.095 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.906 -1.861 12.004 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.636 -3.478 12.147 1.00 0.00 H new ATOM 853 N GLN A 179 14.372 -3.857 10.487 1.00 0.00 N ATOM 854 CA GLN A 179 15.617 -4.597 10.554 1.00 0.00 C ATOM 855 C GLN A 179 16.013 -5.100 9.164 1.00 0.00 C ATOM 856 O GLN A 179 16.833 -6.007 9.045 1.00 0.00 O ATOM 857 CB GLN A 179 15.503 -5.730 11.576 1.00 0.00 C ATOM 858 CG GLN A 179 14.337 -6.675 11.286 1.00 0.00 C ATOM 859 CD GLN A 179 13.010 -6.187 11.858 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.974 -5.418 12.810 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.901 -6.636 11.274 1.00 0.00 N ATOM 0 H GLN A 179 13.704 -4.235 9.816 1.00 0.00 H new ATOM 0 HA GLN A 179 16.415 -3.936 10.893 1.00 0.00 H new ATOM 0 HB2 GLN A 179 16.432 -6.299 11.585 1.00 0.00 H new ATOM 0 HB3 GLN A 179 15.380 -5.304 12.572 1.00 0.00 H new ATOM 0 HG2 GLN A 179 14.237 -6.798 10.208 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.563 -7.658 11.699 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.965 -7.276 10.482 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.988 -6.340 11.618 1.00 0.00 H new ATOM 870 N GLN A 180 15.424 -4.514 8.111 1.00 0.00 N ATOM 871 CA GLN A 180 15.687 -4.919 6.728 1.00 0.00 C ATOM 872 C GLN A 180 16.068 -3.716 5.869 1.00 0.00 C ATOM 873 O GLN A 180 16.711 -3.876 4.832 1.00 0.00 O ATOM 874 CB GLN A 180 14.418 -5.526 6.126 1.00 0.00 C ATOM 875 CG GLN A 180 13.748 -6.576 7.001 1.00 0.00 C ATOM 876 CD GLN A 180 14.346 -7.964 6.804 1.00 0.00 C ATOM 877 OE1 GLN A 180 15.483 -8.231 7.187 1.00 0.00 O ATOM 878 NE2 GLN A 180 13.577 -8.863 6.196 1.00 0.00 N ATOM 0 H GLN A 180 14.755 -3.749 8.197 1.00 0.00 H new ATOM 0 HA GLN A 180 16.505 -5.639 6.741 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.705 -4.726 5.929 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.666 -5.976 5.165 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.844 -6.287 8.048 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.682 -6.607 6.775 1.00 0.00 H new ATOM 0 HE21 GLN A 180 12.638 -8.608 5.891 1.00 0.00 H new ATOM 0 HE22 GLN A 180 13.927 -9.808 6.035 1.00 0.00 H new ATOM 887 N GLY A 181 15.668 -2.514 6.292 1.00 0.00 N ATOM 888 CA GLY A 181 15.890 -1.297 5.534 1.00 0.00 C ATOM 889 C GLY A 181 15.271 -0.112 6.260 1.00 0.00 C ATOM 890 O GLY A 181 14.391 0.546 5.708 1.00 0.00 O ATOM 0 H GLY A 181 15.179 -2.365 7.175 1.00 0.00 H new ATOM 0 HA2 GLY A 181 16.959 -1.133 5.399 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.454 -1.393 4.540 1.00 0.00 H new