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 138:sc= -0.381! USER MOD Set 1.2: A 164 CYS SG : rot -64:sc= 0.276 USER MOD Set 1.3: A 166 SER OG : rot 98:sc= 1.27 USER MOD Set 1.4: A 168 SER OG : rot 72:sc= 0.0811 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -2.78 K(o=-2.6,f=-11!) USER MOD Set 1.6: A 174 CYS SG : rot 104:sc= -1.09! USER MOD Set 2.1: A 139 CYS SG : rot 149:sc= 0.751 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.31 K(o=0.11,f=-0.83) USER MOD Set 2.3: A 142 CYS SG : rot -64:sc= 0.745 USER MOD Set 2.4: A 147 HIS : no HD1:sc= -0.214 K(o=0.11,f=-7.3!) USER MOD Set 2.5: A 152 CYS SG : rot 114:sc= -1.48! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.115 X(o=-0.12,f=-0.012) 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 X(o=0,f=-0.031) USER MOD Single : A 165 GLN : amide:sc= -1.1 X(o=-1.1,f=-1.1) USER MOD Single : A 170 MET CE :methyl 163:sc= -1.42 (180deg=-2.38!) USER MOD Single : A 173 SER OG : rot -51:sc= 0.0232 USER MOD Single : A 177 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0015) USER MOD Single : A 179 GLN : amide:sc= -0.543 K(o=-0.54,f=-0.014) USER MOD Single : A 180 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.319 3.715 -9.169 1.00 0.00 N ATOM 258 CA CYS A 139 -0.113 3.962 -9.211 1.00 0.00 C ATOM 259 C CYS A 139 -0.698 3.783 -7.815 1.00 0.00 C ATOM 260 O CYS A 139 -0.714 2.678 -7.276 1.00 0.00 O ATOM 261 CB CYS A 139 -0.745 2.997 -10.223 1.00 0.00 C ATOM 262 SG CYS A 139 -2.540 2.951 -10.033 1.00 0.00 S ATOM 0 HA CYS A 139 -0.324 4.983 -9.529 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.490 3.308 -11.236 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.335 1.997 -10.084 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.092 2.712 -11.185 1.00 0.00 H new ATOM 267 N TYR A 140 -1.177 4.884 -7.234 1.00 0.00 N ATOM 268 CA TYR A 140 -1.778 4.891 -5.908 1.00 0.00 C ATOM 269 C TYR A 140 -3.182 4.291 -5.928 1.00 0.00 C ATOM 270 O TYR A 140 -3.942 4.487 -4.979 1.00 0.00 O ATOM 271 CB TYR A 140 -1.780 6.319 -5.368 1.00 0.00 C ATOM 272 CG TYR A 140 -0.379 6.853 -5.146 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.518 6.123 -4.346 1.00 0.00 C ATOM 274 CD2 TYR A 140 0.028 8.062 -5.731 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.827 6.580 -4.156 1.00 0.00 C ATOM 276 CE2 TYR A 140 1.340 8.518 -5.545 1.00 0.00 C ATOM 277 CZ TYR A 140 2.247 7.778 -4.764 1.00 0.00 C ATOM 278 OH TYR A 140 3.522 8.227 -4.595 1.00 0.00 O ATOM 0 H TYR A 140 -1.156 5.802 -7.678 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.185 4.264 -5.243 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.307 6.968 -6.067 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.331 6.349 -4.428 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.195 5.206 -3.876 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -0.667 8.639 -6.322 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.514 6.014 -3.544 1.00 0.00 H new ATOM 0 HE2 TYR A 140 1.657 9.443 -6.004 1.00 0.00 H new ATOM 0 HH TYR A 140 3.641 9.067 -5.085 1.00 0.00 H new ATOM 288 N ASN A 141 -3.541 3.562 -6.992 1.00 0.00 N ATOM 289 CA ASN A 141 -4.817 2.878 -7.063 1.00 0.00 C ATOM 290 C ASN A 141 -4.633 1.365 -7.176 1.00 0.00 C ATOM 291 O ASN A 141 -5.458 0.622 -6.650 1.00 0.00 O ATOM 292 CB ASN A 141 -5.608 3.456 -8.239 1.00 0.00 C ATOM 293 CG ASN A 141 -7.005 2.865 -8.331 1.00 0.00 C ATOM 294 OD1 ASN A 141 -7.972 3.450 -7.855 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.129 1.700 -8.949 1.00 0.00 N ATOM 0 H ASN A 141 -2.953 3.437 -7.816 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.378 3.041 -6.143 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.679 4.538 -8.131 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.071 3.262 -9.167 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.048 1.266 -9.039 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.306 1.237 -9.335 1.00 0.00 H new ATOM 302 N CYS A 142 -3.575 0.898 -7.855 1.00 0.00 N ATOM 303 CA CYS A 142 -3.304 -0.526 -7.986 1.00 0.00 C ATOM 304 C CYS A 142 -1.920 -0.902 -7.465 1.00 0.00 C ATOM 305 O CYS A 142 -1.754 -1.935 -6.817 1.00 0.00 O ATOM 306 CB CYS A 142 -3.494 -0.923 -9.444 1.00 0.00 C ATOM 307 SG CYS A 142 -2.093 -0.409 -10.447 1.00 0.00 S ATOM 0 H CYS A 142 -2.894 1.497 -8.322 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.007 -1.082 -7.366 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.619 -2.003 -9.516 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.407 -0.470 -9.831 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.012 0.888 -10.446 1.00 0.00 H new ATOM 312 N GLY A 143 -0.932 -0.050 -7.752 1.00 0.00 N ATOM 313 CA GLY A 143 0.448 -0.266 -7.373 1.00 0.00 C ATOM 314 C GLY A 143 1.328 -0.567 -8.586 1.00 0.00 C ATOM 315 O GLY A 143 2.427 -1.089 -8.421 1.00 0.00 O ATOM 0 H GLY A 143 -1.081 0.820 -8.263 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.827 0.618 -6.859 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.506 -1.094 -6.667 1.00 0.00 H new ATOM 319 N GLY A 144 0.859 -0.247 -9.796 1.00 0.00 N ATOM 320 CA GLY A 144 1.627 -0.446 -11.017 1.00 0.00 C ATOM 321 C GLY A 144 2.556 0.732 -11.294 1.00 0.00 C ATOM 322 O GLY A 144 2.420 1.779 -10.676 1.00 0.00 O ATOM 0 H GLY A 144 -0.065 0.157 -9.951 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.214 -1.361 -10.934 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.946 -0.579 -11.858 1.00 0.00 H new ATOM 326 N LEU A 145 3.501 0.578 -12.216 1.00 0.00 N ATOM 327 CA LEU A 145 4.544 1.574 -12.436 1.00 0.00 C ATOM 328 C LEU A 145 4.468 2.174 -13.829 1.00 0.00 C ATOM 329 O LEU A 145 4.940 3.290 -14.045 1.00 0.00 O ATOM 330 CB LEU A 145 5.939 0.979 -12.225 1.00 0.00 C ATOM 331 CG LEU A 145 6.017 -0.549 -12.317 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.461 -0.979 -12.537 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.554 -1.172 -11.006 1.00 0.00 C ATOM 0 H LEU A 145 3.566 -0.235 -12.828 1.00 0.00 H new ATOM 0 HA LEU A 145 4.374 2.362 -11.703 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.615 1.407 -12.966 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.304 1.287 -11.245 1.00 0.00 H new ATOM 0 HG LEU A 145 5.385 -0.874 -13.143 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.511 -2.066 -12.602 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.833 -0.543 -13.464 1.00 0.00 H new ATOM 0 HD13 LEU A 145 8.074 -0.637 -11.703 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.612 -2.258 -11.079 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.194 -0.828 -10.194 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.524 -0.876 -10.806 1.00 0.00 H new ATOM 345 N ASP A 146 3.880 1.449 -14.782 1.00 0.00 N ATOM 346 CA ASP A 146 3.739 1.917 -16.148 1.00 0.00 C ATOM 347 C ASP A 146 2.642 2.979 -16.258 1.00 0.00 C ATOM 348 O ASP A 146 2.414 3.528 -17.337 1.00 0.00 O ATOM 349 CB ASP A 146 3.446 0.714 -17.044 1.00 0.00 C ATOM 350 CG ASP A 146 3.127 1.128 -18.476 1.00 0.00 C ATOM 351 OD1 ASP A 146 4.039 1.665 -19.144 1.00 0.00 O ATOM 352 OD2 ASP A 146 1.971 0.907 -18.902 1.00 0.00 O ATOM 0 H ASP A 146 3.490 0.520 -14.621 1.00 0.00 H new ATOM 0 HA ASP A 146 4.665 2.392 -16.472 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.306 0.045 -17.044 1.00 0.00 H new ATOM 0 HB3 ASP A 146 2.606 0.153 -16.634 1.00 0.00 H new ATOM 357 N HIS A 147 1.957 3.275 -15.151 1.00 0.00 N ATOM 358 CA HIS A 147 0.845 4.209 -15.142 1.00 0.00 C ATOM 359 C HIS A 147 0.651 4.823 -13.758 1.00 0.00 C ATOM 360 O HIS A 147 1.456 4.607 -12.852 1.00 0.00 O ATOM 361 CB HIS A 147 -0.420 3.466 -15.577 1.00 0.00 C ATOM 362 CG HIS A 147 -0.833 2.393 -14.604 1.00 0.00 C ATOM 363 ND1 HIS A 147 -0.295 1.134 -14.492 1.00 0.00 N ATOM 364 CD2 HIS A 147 -1.822 2.495 -13.663 1.00 0.00 C ATOM 365 CE1 HIS A 147 -0.938 0.499 -13.496 1.00 0.00 C ATOM 366 NE2 HIS A 147 -1.885 1.288 -12.960 1.00 0.00 N ATOM 0 H HIS A 147 2.163 2.870 -14.238 1.00 0.00 H new ATOM 0 HA HIS A 147 1.056 5.025 -15.834 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -1.235 4.181 -15.689 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -0.253 3.017 -16.556 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.447 3.360 -13.493 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.723 -0.508 -13.171 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.520 1.054 -12.197 1.00 0.00 H new ATOM 374 N HIS A 148 -0.431 5.594 -13.601 1.00 0.00 N ATOM 375 CA HIS A 148 -0.766 6.277 -12.356 1.00 0.00 C ATOM 376 C HIS A 148 -2.222 6.030 -11.987 1.00 0.00 C ATOM 377 O HIS A 148 -2.993 5.506 -12.786 1.00 0.00 O ATOM 378 CB HIS A 148 -0.493 7.777 -12.511 1.00 0.00 C ATOM 379 CG HIS A 148 0.976 8.106 -12.585 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.559 9.042 -13.437 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.946 7.530 -11.824 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.872 9.009 -13.157 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.131 8.108 -12.196 1.00 0.00 N ATOM 0 H HIS A 148 -1.105 5.760 -14.348 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.146 5.883 -11.551 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -0.986 8.139 -13.413 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -0.937 8.310 -11.670 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.808 6.766 -11.073 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.618 9.623 -13.639 1.00 0.00 H new ATOM 0 HE2 HIS A 148 4.050 7.892 -11.810 1.00 0.00 H new ATOM 391 N ALA A 149 -2.611 6.412 -10.769 1.00 0.00 N ATOM 392 CA ALA A 149 -3.930 6.126 -10.215 1.00 0.00 C ATOM 393 C ALA A 149 -5.057 6.705 -11.069 1.00 0.00 C ATOM 394 O ALA A 149 -6.182 6.214 -11.031 1.00 0.00 O ATOM 395 CB ALA A 149 -4.005 6.698 -8.801 1.00 0.00 C ATOM 0 H ALA A 149 -2.009 6.935 -10.134 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.064 5.044 -10.200 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.987 6.490 -8.376 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.236 6.237 -8.181 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.845 7.776 -8.836 1.00 0.00 H new ATOM 401 N LYS A 150 -4.753 7.752 -11.837 1.00 0.00 N ATOM 402 CA LYS A 150 -5.708 8.400 -12.722 1.00 0.00 C ATOM 403 C LYS A 150 -5.852 7.640 -14.040 1.00 0.00 C ATOM 404 O LYS A 150 -6.844 7.806 -14.752 1.00 0.00 O ATOM 405 CB LYS A 150 -5.219 9.821 -12.973 1.00 0.00 C ATOM 406 CG LYS A 150 -3.856 9.787 -13.670 1.00 0.00 C ATOM 407 CD LYS A 150 -3.190 11.155 -13.681 1.00 0.00 C ATOM 408 CE LYS A 150 -2.825 11.581 -12.263 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.155 12.892 -12.285 1.00 0.00 N ATOM 0 H LYS A 150 -3.825 8.175 -11.859 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.693 8.411 -12.255 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.939 10.359 -13.589 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.141 10.360 -12.029 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.207 9.072 -13.164 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.981 9.436 -14.694 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.294 11.125 -14.300 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.861 11.889 -14.127 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -3.723 11.633 -11.648 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.171 10.837 -11.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -1.910 13.173 -11.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.288 12.829 -12.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -2.793 13.601 -12.700 1.00 0.00 H new ATOM 423 N GLU A 151 -4.861 6.808 -14.356 1.00 0.00 N ATOM 424 CA GLU A 151 -4.848 5.983 -15.560 1.00 0.00 C ATOM 425 C GLU A 151 -5.158 4.523 -15.246 1.00 0.00 C ATOM 426 O GLU A 151 -5.240 3.695 -16.153 1.00 0.00 O ATOM 427 CB GLU A 151 -3.474 6.056 -16.235 1.00 0.00 C ATOM 428 CG GLU A 151 -2.990 7.493 -16.358 1.00 0.00 C ATOM 429 CD GLU A 151 -1.772 7.581 -17.274 1.00 0.00 C ATOM 430 OE1 GLU A 151 -1.975 7.698 -18.502 1.00 0.00 O ATOM 431 OE2 GLU A 151 -0.640 7.537 -16.739 1.00 0.00 O ATOM 0 H GLU A 151 -4.033 6.687 -13.773 1.00 0.00 H new ATOM 0 HA GLU A 151 -5.619 6.371 -16.225 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.753 5.476 -15.659 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -3.529 5.603 -17.225 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -3.791 8.119 -16.751 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.737 7.881 -15.372 1.00 0.00 H new ATOM 438 N CYS A 152 -5.336 4.207 -13.962 1.00 0.00 N ATOM 439 CA CYS A 152 -5.629 2.865 -13.505 1.00 0.00 C ATOM 440 C CYS A 152 -6.925 2.338 -14.104 1.00 0.00 C ATOM 441 O CYS A 152 -7.731 3.105 -14.631 1.00 0.00 O ATOM 442 CB CYS A 152 -5.634 2.844 -11.978 1.00 0.00 C ATOM 443 SG CYS A 152 -5.183 1.167 -11.475 1.00 0.00 S ATOM 0 H CYS A 152 -5.278 4.891 -13.208 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.849 2.187 -13.852 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -4.926 3.570 -11.579 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.617 3.112 -11.591 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.029 1.189 -10.877 1.00 0.00 H new ATOM 570 N LYS A 160 -1.486 -1.244 0.455 1.00 0.00 N ATOM 571 CA LYS A 160 -0.689 -2.223 1.180 1.00 0.00 C ATOM 572 C LYS A 160 0.678 -1.630 1.492 1.00 0.00 C ATOM 573 O LYS A 160 1.120 -0.684 0.830 1.00 0.00 O ATOM 574 CB LYS A 160 -0.495 -3.479 0.326 1.00 0.00 C ATOM 575 CG LYS A 160 -1.779 -4.272 0.115 1.00 0.00 C ATOM 576 CD LYS A 160 -1.673 -5.132 -1.144 1.00 0.00 C ATOM 577 CE LYS A 160 -2.659 -4.581 -2.175 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.577 -5.314 -3.451 1.00 0.00 N ATOM 0 HA LYS A 160 -1.207 -2.485 2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 160 -0.091 -3.191 -0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.246 -4.122 0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.969 -4.906 0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.625 -3.590 0.027 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.657 -5.108 -1.538 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.902 -6.173 -0.915 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.673 -4.648 -1.781 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.453 -3.525 -2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.259 -4.913 -4.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.616 -5.229 -3.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.798 -6.317 -3.290 1.00 0.00 H new ATOM 592 N CYS A 161 1.346 -2.193 2.499 1.00 0.00 N ATOM 593 CA CYS A 161 2.708 -1.845 2.854 1.00 0.00 C ATOM 594 C CYS A 161 3.624 -2.091 1.654 1.00 0.00 C ATOM 595 O CYS A 161 3.630 -3.180 1.083 1.00 0.00 O ATOM 596 CB CYS A 161 3.078 -2.713 4.063 1.00 0.00 C ATOM 597 SG CYS A 161 4.797 -2.482 4.567 1.00 0.00 S ATOM 0 H CYS A 161 0.943 -2.915 3.096 1.00 0.00 H new ATOM 0 HA CYS A 161 2.816 -0.793 3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.420 -2.470 4.898 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.910 -3.762 3.820 1.00 0.00 H new ATOM 0 HG CYS A 161 4.866 -2.431 5.864 1.00 0.00 H new ATOM 602 N HIS A 162 4.408 -1.085 1.261 1.00 0.00 N ATOM 603 CA HIS A 162 5.370 -1.202 0.168 1.00 0.00 C ATOM 604 C HIS A 162 6.517 -2.150 0.529 1.00 0.00 C ATOM 605 O HIS A 162 7.491 -2.252 -0.216 1.00 0.00 O ATOM 606 CB HIS A 162 5.960 0.174 -0.154 1.00 0.00 C ATOM 607 CG HIS A 162 4.995 1.151 -0.767 1.00 0.00 C ATOM 608 ND1 HIS A 162 3.951 0.832 -1.635 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.025 2.505 -0.569 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.396 2.010 -1.962 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.009 3.027 -1.336 1.00 0.00 N ATOM 0 H HIS A 162 4.392 -0.162 1.696 1.00 0.00 H new ATOM 0 HA HIS A 162 4.839 -1.603 -0.695 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.357 0.606 0.764 1.00 0.00 H new ATOM 0 HB3 HIS A 162 6.801 0.042 -0.834 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.709 3.053 0.062 1.00 0.00 H new ATOM 0 HE1 HIS A 162 2.564 2.125 -2.641 1.00 0.00 H new ATOM 0 HE2 HIS A 162 3.764 4.014 -1.415 1.00 0.00 H new ATOM 619 N PHE A 163 6.414 -2.846 1.667 1.00 0.00 N ATOM 620 CA PHE A 163 7.524 -3.585 2.230 1.00 0.00 C ATOM 621 C PHE A 163 7.158 -5.011 2.613 1.00 0.00 C ATOM 622 O PHE A 163 7.997 -5.902 2.515 1.00 0.00 O ATOM 623 CB PHE A 163 7.933 -2.809 3.466 1.00 0.00 C ATOM 624 CG PHE A 163 9.341 -3.018 3.934 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.666 -4.158 4.684 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.317 -2.060 3.633 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.984 -4.342 5.118 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.630 -2.241 4.080 1.00 0.00 C ATOM 629 CZ PHE A 163 11.966 -3.383 4.814 1.00 0.00 C ATOM 0 H PHE A 163 5.556 -2.906 2.215 1.00 0.00 H new ATOM 0 HA PHE A 163 8.323 -3.677 1.495 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.790 -1.747 3.268 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.257 -3.075 4.279 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.906 -4.887 4.924 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.057 -1.184 3.057 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.247 -5.222 5.687 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.383 -1.500 3.859 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.983 -3.529 5.148 1.00 0.00 H new ATOM 639 N CYS A 164 5.911 -5.234 3.045 1.00 0.00 N ATOM 640 CA CYS A 164 5.434 -6.573 3.355 1.00 0.00 C ATOM 641 C CYS A 164 4.056 -6.834 2.745 1.00 0.00 C ATOM 642 O CYS A 164 3.479 -7.904 2.940 1.00 0.00 O ATOM 643 CB CYS A 164 5.387 -6.709 4.867 1.00 0.00 C ATOM 644 SG CYS A 164 4.050 -5.668 5.470 1.00 0.00 S ATOM 0 H CYS A 164 5.218 -4.498 3.186 1.00 0.00 H new ATOM 0 HA CYS A 164 6.110 -7.312 2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.221 -7.748 5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.336 -6.405 5.308 1.00 0.00 H new ATOM 0 HG CYS A 164 4.317 -4.423 5.207 1.00 0.00 H new ATOM 649 N GLN A 165 3.533 -5.847 2.014 1.00 0.00 N ATOM 650 CA GLN A 165 2.219 -5.861 1.381 1.00 0.00 C ATOM 651 C GLN A 165 1.071 -6.062 2.371 1.00 0.00 C ATOM 652 O GLN A 165 0.001 -6.527 1.989 1.00 0.00 O ATOM 653 CB GLN A 165 2.189 -6.848 0.212 1.00 0.00 C ATOM 654 CG GLN A 165 3.085 -6.387 -0.940 1.00 0.00 C ATOM 655 CD GLN A 165 4.570 -6.454 -0.604 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.156 -7.536 -0.553 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.194 -5.306 -0.368 1.00 0.00 N ATOM 0 H GLN A 165 4.039 -4.979 1.841 1.00 0.00 H new ATOM 0 HA GLN A 165 2.050 -4.866 0.969 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.514 -7.830 0.556 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.165 -6.959 -0.145 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.888 -7.005 -1.816 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.825 -5.363 -1.208 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.680 -4.426 -0.418 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.187 -5.304 -0.137 1.00 0.00 H new ATOM 666 N SER A 166 1.278 -5.713 3.642 1.00 0.00 N ATOM 667 CA SER A 166 0.227 -5.788 4.646 1.00 0.00 C ATOM 668 C SER A 166 -0.545 -4.470 4.695 1.00 0.00 C ATOM 669 O SER A 166 0.026 -3.437 5.030 1.00 0.00 O ATOM 670 CB SER A 166 0.863 -6.050 6.008 1.00 0.00 C ATOM 671 OG SER A 166 1.514 -7.303 6.007 1.00 0.00 O ATOM 0 H SER A 166 2.172 -5.374 3.997 1.00 0.00 H new ATOM 0 HA SER A 166 -0.461 -6.594 4.391 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.577 -5.261 6.242 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.099 -6.029 6.785 1.00 0.00 H new ATOM 0 HG SER A 166 2.471 -7.174 5.842 1.00 0.00 H new ATOM 677 N ILE A 167 -1.838 -4.505 4.361 1.00 0.00 N ATOM 678 CA ILE A 167 -2.730 -3.356 4.494 1.00 0.00 C ATOM 679 C ILE A 167 -2.941 -2.953 5.947 1.00 0.00 C ATOM 680 O ILE A 167 -3.350 -1.824 6.221 1.00 0.00 O ATOM 681 CB ILE A 167 -4.093 -3.692 3.875 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.685 -4.935 4.558 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.913 -3.917 2.383 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.794 -5.577 3.739 1.00 0.00 C ATOM 0 H ILE A 167 -2.295 -5.337 3.989 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.260 -2.520 3.975 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.789 -2.866 4.025 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.893 -5.665 4.726 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.075 -4.656 5.537 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.876 -4.157 1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.513 -3.013 1.924 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.221 -4.743 2.221 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.177 -6.450 4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.601 -4.859 3.593 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.400 -5.883 2.770 1.00 0.00 H new ATOM 696 N SER A 168 -2.665 -3.870 6.872 1.00 0.00 N ATOM 697 CA SER A 168 -2.762 -3.641 8.305 1.00 0.00 C ATOM 698 C SER A 168 -2.056 -2.347 8.705 1.00 0.00 C ATOM 699 O SER A 168 -2.582 -1.559 9.488 1.00 0.00 O ATOM 700 CB SER A 168 -2.238 -4.858 9.056 1.00 0.00 C ATOM 701 OG SER A 168 -0.862 -5.043 8.820 1.00 0.00 O ATOM 0 H SER A 168 -2.361 -4.815 6.636 1.00 0.00 H new ATOM 0 HA SER A 168 -3.808 -3.510 8.581 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.414 -4.734 10.125 1.00 0.00 H new ATOM 0 HB3 SER A 168 -2.787 -5.746 8.744 1.00 0.00 H new ATOM 0 HG SER A 168 -0.353 -4.349 9.290 1.00 0.00 H new ATOM 707 N HIS A 169 -0.858 -2.139 8.161 1.00 0.00 N ATOM 708 CA HIS A 169 -0.039 -0.963 8.412 1.00 0.00 C ATOM 709 C HIS A 169 0.459 -0.397 7.086 1.00 0.00 C ATOM 710 O HIS A 169 -0.100 -0.675 6.028 1.00 0.00 O ATOM 711 CB HIS A 169 1.131 -1.332 9.331 1.00 0.00 C ATOM 712 CG HIS A 169 1.955 -2.477 8.804 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.885 -3.781 9.231 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.905 -2.424 7.819 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.763 -4.496 8.515 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.422 -3.708 7.644 1.00 0.00 N ATOM 0 H HIS A 169 -0.423 -2.802 7.519 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.634 -0.198 8.911 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.772 -0.460 9.462 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.744 -1.593 10.316 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.202 -1.541 7.272 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.921 -5.559 8.622 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.151 -3.992 6.989 1.00 0.00 H new ATOM 724 N MET A 170 1.517 0.409 7.152 1.00 0.00 N ATOM 725 CA MET A 170 2.162 1.000 5.995 1.00 0.00 C ATOM 726 C MET A 170 3.651 0.758 6.129 1.00 0.00 C ATOM 727 O MET A 170 4.131 0.488 7.228 1.00 0.00 O ATOM 728 CB MET A 170 1.899 2.507 6.006 1.00 0.00 C ATOM 729 CG MET A 170 0.430 2.870 5.800 1.00 0.00 C ATOM 730 SD MET A 170 -0.052 3.180 4.088 1.00 0.00 S ATOM 731 CE MET A 170 0.165 1.531 3.386 1.00 0.00 C ATOM 0 H MET A 170 1.955 0.672 8.035 1.00 0.00 H new ATOM 0 HA MET A 170 1.782 0.567 5.070 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.237 2.920 6.956 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.495 2.978 5.224 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.186 2.062 6.193 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.205 3.758 6.390 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.364 1.468 2.435 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.226 1.341 3.224 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.235 0.787 4.074 1.00 0.00 H new ATOM 741 N VAL A 171 4.406 0.850 5.035 1.00 0.00 N ATOM 742 CA VAL A 171 5.853 0.745 5.117 1.00 0.00 C ATOM 743 C VAL A 171 6.385 1.805 6.067 1.00 0.00 C ATOM 744 O VAL A 171 7.465 1.668 6.638 1.00 0.00 O ATOM 745 CB VAL A 171 6.472 0.942 3.736 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.337 2.392 3.295 1.00 0.00 C ATOM 747 CG2 VAL A 171 7.953 0.625 3.778 1.00 0.00 C ATOM 0 H VAL A 171 4.040 0.995 4.094 1.00 0.00 H new ATOM 0 HA VAL A 171 6.118 -0.245 5.487 1.00 0.00 H new ATOM 0 HB VAL A 171 5.952 0.280 3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 171 6.783 2.515 2.308 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.282 2.663 3.252 1.00 0.00 H new ATOM 0 HG13 VAL A 171 6.849 3.038 4.008 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.384 0.769 2.787 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.447 1.288 4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.095 -0.410 4.088 1.00 0.00 H new ATOM 757 N ALA A 172 5.592 2.871 6.228 1.00 0.00 N ATOM 758 CA ALA A 172 5.925 3.958 7.114 1.00 0.00 C ATOM 759 C ALA A 172 5.949 3.498 8.566 1.00 0.00 C ATOM 760 O ALA A 172 6.358 4.237 9.457 1.00 0.00 O ATOM 761 CB ALA A 172 4.884 5.054 6.939 1.00 0.00 C ATOM 0 H ALA A 172 4.704 2.990 5.741 1.00 0.00 H new ATOM 0 HA ALA A 172 6.920 4.329 6.867 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.118 5.887 7.602 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.890 5.400 5.905 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.897 4.661 7.185 1.00 0.00 H new ATOM 767 N SER A 173 5.503 2.262 8.790 1.00 0.00 N ATOM 768 CA SER A 173 5.404 1.654 10.104 1.00 0.00 C ATOM 769 C SER A 173 5.713 0.158 10.048 1.00 0.00 C ATOM 770 O SER A 173 5.482 -0.540 11.036 1.00 0.00 O ATOM 771 CB SER A 173 3.983 1.834 10.623 1.00 0.00 C ATOM 772 OG SER A 173 3.984 1.845 12.034 1.00 0.00 O ATOM 0 H SER A 173 5.194 1.645 8.039 1.00 0.00 H new ATOM 0 HA SER A 173 6.128 2.136 10.761 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.564 2.766 10.244 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.348 1.027 10.258 1.00 0.00 H new ATOM 0 HG SER A 173 4.476 1.065 12.367 1.00 0.00 H new ATOM 778 N CYS A 174 6.224 -0.340 8.911 1.00 0.00 N ATOM 779 CA CYS A 174 6.401 -1.781 8.749 1.00 0.00 C ATOM 780 C CYS A 174 7.137 -2.374 9.952 1.00 0.00 C ATOM 781 O CYS A 174 8.186 -1.865 10.348 1.00 0.00 O ATOM 782 CB CYS A 174 7.130 -2.115 7.443 1.00 0.00 C ATOM 783 SG CYS A 174 6.876 -3.871 7.072 1.00 0.00 S ATOM 0 H CYS A 174 6.514 0.223 8.111 1.00 0.00 H new ATOM 0 HA CYS A 174 5.410 -2.233 8.696 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.750 -1.498 6.629 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.194 -1.898 7.538 1.00 0.00 H new ATOM 0 HG CYS A 174 5.994 -3.991 6.124 1.00 0.00 H new ATOM 788 N PRO A 175 6.605 -3.448 10.545 1.00 0.00 N ATOM 789 CA PRO A 175 7.209 -4.100 11.688 1.00 0.00 C ATOM 790 C PRO A 175 8.462 -4.851 11.254 1.00 0.00 C ATOM 791 O PRO A 175 9.274 -5.234 12.097 1.00 0.00 O ATOM 792 CB PRO A 175 6.145 -5.072 12.185 1.00 0.00 C ATOM 793 CG PRO A 175 5.390 -5.429 10.908 1.00 0.00 C ATOM 794 CD PRO A 175 5.385 -4.116 10.147 1.00 0.00 C ATOM 0 HA PRO A 175 7.512 -3.396 12.463 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.588 -5.952 12.653 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.491 -4.612 12.926 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.891 -6.219 10.349 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.379 -5.779 11.119 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.360 -4.284 9.070 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.508 -3.518 10.397 1.00 0.00 H new ATOM 802 N LEU A 176 8.621 -5.067 9.947 1.00 0.00 N ATOM 803 CA LEU A 176 9.772 -5.785 9.440 1.00 0.00 C ATOM 804 C LEU A 176 10.949 -4.840 9.319 1.00 0.00 C ATOM 805 O LEU A 176 12.004 -5.107 9.878 1.00 0.00 O ATOM 806 CB LEU A 176 9.455 -6.368 8.069 1.00 0.00 C ATOM 807 CG LEU A 176 8.174 -7.197 8.066 1.00 0.00 C ATOM 808 CD1 LEU A 176 7.990 -7.795 6.680 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.272 -8.319 9.092 1.00 0.00 C ATOM 0 H LEU A 176 7.966 -4.753 9.231 1.00 0.00 H new ATOM 0 HA LEU A 176 10.019 -6.592 10.130 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.360 -5.557 7.347 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.287 -6.991 7.742 1.00 0.00 H new ATOM 0 HG LEU A 176 7.326 -6.562 8.322 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.078 -8.392 6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.916 -6.994 5.945 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.844 -8.429 6.441 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.352 -8.904 9.081 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.115 -8.964 8.846 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.419 -7.893 10.084 1.00 0.00 H new ATOM 821 N LYS A 177 10.778 -3.731 8.587 1.00 0.00 N ATOM 822 CA LYS A 177 11.882 -2.829 8.297 1.00 0.00 C ATOM 823 C LYS A 177 12.562 -2.342 9.566 1.00 0.00 C ATOM 824 O LYS A 177 13.696 -1.877 9.523 1.00 0.00 O ATOM 825 CB LYS A 177 11.391 -1.661 7.447 1.00 0.00 C ATOM 826 CG LYS A 177 10.633 -0.649 8.293 1.00 0.00 C ATOM 827 CD LYS A 177 10.212 0.550 7.445 1.00 0.00 C ATOM 828 CE LYS A 177 11.400 1.407 7.006 1.00 0.00 C ATOM 829 NZ LYS A 177 11.930 2.213 8.119 1.00 0.00 N ATOM 0 H LYS A 177 9.884 -3.444 8.189 1.00 0.00 H new ATOM 0 HA LYS A 177 12.633 -3.381 7.731 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.240 -1.175 6.966 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.744 -2.032 6.652 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.752 -1.119 8.731 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.260 -0.315 9.120 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.678 0.197 6.563 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.515 1.166 8.014 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.188 0.764 6.615 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.093 2.066 6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.723 2.794 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.180 2.832 8.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.261 1.583 8.877 1.00 0.00 H new ATOM 843 N ALA A 178 11.869 -2.456 10.701 1.00 0.00 N ATOM 844 CA ALA A 178 12.420 -2.079 11.986 1.00 0.00 C ATOM 845 C ALA A 178 13.660 -2.905 12.334 1.00 0.00 C ATOM 846 O ALA A 178 14.387 -2.583 13.275 1.00 0.00 O ATOM 847 CB ALA A 178 11.341 -2.311 13.039 1.00 0.00 C ATOM 0 H ALA A 178 10.914 -2.812 10.746 1.00 0.00 H new ATOM 0 HA ALA A 178 12.725 -1.033 11.953 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.726 -2.036 14.021 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.469 -1.700 12.807 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.056 -3.363 13.043 1.00 0.00 H new ATOM 853 N GLN A 179 13.899 -3.972 11.573 1.00 0.00 N ATOM 854 CA GLN A 179 15.051 -4.844 11.721 1.00 0.00 C ATOM 855 C GLN A 179 15.576 -5.279 10.352 1.00 0.00 C ATOM 856 O GLN A 179 16.422 -6.165 10.279 1.00 0.00 O ATOM 857 CB GLN A 179 14.662 -6.046 12.587 1.00 0.00 C ATOM 858 CG GLN A 179 13.836 -7.062 11.798 1.00 0.00 C ATOM 859 CD GLN A 179 12.744 -7.695 12.652 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.981 -8.100 13.787 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.534 -7.783 12.107 1.00 0.00 N ATOM 0 H GLN A 179 13.276 -4.257 10.817 1.00 0.00 H new ATOM 0 HA GLN A 179 15.859 -4.306 12.217 1.00 0.00 H new ATOM 0 HB2 GLN A 179 15.562 -6.526 12.970 1.00 0.00 H new ATOM 0 HB3 GLN A 179 14.092 -5.704 13.451 1.00 0.00 H new ATOM 0 HG2 GLN A 179 13.384 -6.571 10.936 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.493 -7.842 11.412 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.374 -7.436 11.161 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.766 -8.198 12.635 1.00 0.00 H new ATOM 870 N GLN A 180 15.084 -4.664 9.265 1.00 0.00 N ATOM 871 CA GLN A 180 15.550 -4.978 7.916 1.00 0.00 C ATOM 872 C GLN A 180 16.066 -3.733 7.198 1.00 0.00 C ATOM 873 O GLN A 180 16.807 -3.850 6.225 1.00 0.00 O ATOM 874 CB GLN A 180 14.421 -5.566 7.061 1.00 0.00 C ATOM 875 CG GLN A 180 13.516 -6.562 7.775 1.00 0.00 C ATOM 876 CD GLN A 180 13.281 -7.808 6.930 1.00 0.00 C ATOM 877 OE1 GLN A 180 12.207 -7.986 6.368 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.285 -8.676 6.837 1.00 0.00 N ATOM 0 H GLN A 180 14.361 -3.945 9.300 1.00 0.00 H new ATOM 0 HA GLN A 180 16.355 -5.704 8.033 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.808 -4.747 6.685 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.862 -6.058 6.194 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.965 -6.846 8.727 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.560 -6.089 8.002 1.00 0.00 H new ATOM 0 HE21 GLN A 180 15.164 -8.492 7.320 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.175 -9.525 6.283 1.00 0.00 H new ATOM 887 N GLY A 181 15.677 -2.548 7.674 1.00 0.00 N ATOM 888 CA GLY A 181 16.062 -1.292 7.047 1.00 0.00 C ATOM 889 C GLY A 181 15.458 -0.095 7.774 1.00 0.00 C ATOM 890 O GLY A 181 14.698 0.667 7.170 1.00 0.00 O ATOM 0 H GLY A 181 15.090 -2.437 8.501 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.149 -1.205 7.042 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.737 -1.289 6.007 1.00 0.00 H new