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 142:sc= -0.167! USER MOD Set 1.2: A 164 CYS SG : rot -68:sc= 0.309 USER MOD Set 1.3: A 166 SER OG : rot 101:sc= 1.42 USER MOD Set 1.4: A 168 SER OG : rot 180:sc= -0.148 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -2.48 K(o=-2.2,f=-11!) USER MOD Set 1.6: A 174 CYS SG : rot 111:sc= -1.12 USER MOD Set 2.1: A 139 CYS SG : rot 139:sc= 2.01 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.635 K(o=3.9,f=2.5) USER MOD Set 2.3: A 142 CYS SG : rot -63:sc= 1.69 USER MOD Set 2.4: A 147 HIS : no HD1:sc= 0.0836 K(o=3.9,f=-2.7!) USER MOD Set 2.5: A 152 CYS SG : rot 110:sc= -0.473! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0338 X(o=-0.034,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= -0.0232 X(o=-0.023,f=-0.12) USER MOD Single : A 165 GLN : amide:sc= -1.06 X(o=-1.1,f=-0.96) USER MOD Single : A 170 MET CE :methyl 159:sc= -0.419 (180deg=-1.29) USER MOD Single : A 173 SER OG : rot 180:sc= 0 USER MOD Single : A 177 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0215) USER MOD Single : A 179 GLN : amide:sc= -0.736 X(o=-0.74,f=-0.54) USER MOD Single : A 180 GLN : amide:sc=-0.00832 X(o=-0.0083,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.385 4.474 -8.981 1.00 0.00 N ATOM 258 CA CYS A 139 -0.043 4.709 -8.843 1.00 0.00 C ATOM 259 C CYS A 139 -0.510 4.390 -7.423 1.00 0.00 C ATOM 260 O CYS A 139 -0.439 3.251 -6.963 1.00 0.00 O ATOM 261 CB CYS A 139 -0.763 3.881 -9.923 1.00 0.00 C ATOM 262 SG CYS A 139 -2.523 3.668 -9.553 1.00 0.00 S ATOM 0 HA CYS A 139 -0.285 5.761 -8.997 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.653 4.372 -10.890 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.289 2.903 -10.006 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.215 3.800 -10.645 1.00 0.00 H new ATOM 267 N TYR A 140 -0.999 5.419 -6.722 1.00 0.00 N ATOM 268 CA TYR A 140 -1.538 5.307 -5.373 1.00 0.00 C ATOM 269 C TYR A 140 -2.881 4.577 -5.366 1.00 0.00 C ATOM 270 O TYR A 140 -3.589 4.628 -4.364 1.00 0.00 O ATOM 271 CB TYR A 140 -1.683 6.701 -4.752 1.00 0.00 C ATOM 272 CG TYR A 140 -0.418 7.280 -4.167 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.843 6.750 -4.482 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.517 8.362 -3.281 1.00 0.00 C ATOM 275 CE1 TYR A 140 2.001 7.307 -3.923 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.634 8.910 -2.705 1.00 0.00 C ATOM 277 CZ TYR A 140 1.899 8.388 -3.030 1.00 0.00 C ATOM 278 OH TYR A 140 3.023 8.928 -2.478 1.00 0.00 O ATOM 0 H TYR A 140 -1.029 6.370 -7.089 1.00 0.00 H new ATOM 0 HA TYR A 140 -0.841 4.719 -4.776 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.057 7.384 -5.515 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.439 6.655 -3.968 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.921 5.911 -5.157 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.486 8.774 -3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.971 6.906 -4.178 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.551 9.733 -2.011 1.00 0.00 H new ATOM 0 HH TYR A 140 2.774 9.667 -1.885 1.00 0.00 H new ATOM 288 N ASN A 141 -3.250 3.901 -6.453 1.00 0.00 N ATOM 289 CA ASN A 141 -4.461 3.104 -6.463 1.00 0.00 C ATOM 290 C ASN A 141 -4.153 1.637 -6.706 1.00 0.00 C ATOM 291 O ASN A 141 -4.798 0.783 -6.103 1.00 0.00 O ATOM 292 CB ASN A 141 -5.425 3.646 -7.515 1.00 0.00 C ATOM 293 CG ASN A 141 -6.778 2.970 -7.400 1.00 0.00 C ATOM 294 OD1 ASN A 141 -7.534 3.269 -6.483 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.090 2.063 -8.320 1.00 0.00 N ATOM 0 H ASN A 141 -2.728 3.893 -7.329 1.00 0.00 H new ATOM 0 HA ASN A 141 -4.934 3.175 -5.483 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.539 4.723 -7.391 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.014 3.482 -8.511 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -7.990 1.585 -8.280 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.430 1.845 -9.066 1.00 0.00 H new ATOM 302 N CYS A 142 -3.190 1.333 -7.583 1.00 0.00 N ATOM 303 CA CYS A 142 -2.876 -0.040 -7.940 1.00 0.00 C ATOM 304 C CYS A 142 -1.411 -0.373 -7.694 1.00 0.00 C ATOM 305 O CYS A 142 -1.086 -1.471 -7.249 1.00 0.00 O ATOM 306 CB CYS A 142 -3.303 -0.249 -9.389 1.00 0.00 C ATOM 307 SG CYS A 142 -2.074 0.398 -10.543 1.00 0.00 S ATOM 0 H CYS A 142 -2.616 2.030 -8.057 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.424 -0.733 -7.302 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.453 -1.312 -9.575 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.260 0.243 -9.562 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.966 1.684 -10.386 1.00 0.00 H new ATOM 312 N GLY A 143 -0.528 0.586 -7.989 1.00 0.00 N ATOM 313 CA GLY A 143 0.901 0.427 -7.828 1.00 0.00 C ATOM 314 C GLY A 143 1.624 0.350 -9.173 1.00 0.00 C ATOM 315 O GLY A 143 2.789 -0.035 -9.219 1.00 0.00 O ATOM 0 H GLY A 143 -0.799 1.501 -8.350 1.00 0.00 H new ATOM 0 HA2 GLY A 143 1.296 1.263 -7.251 1.00 0.00 H new ATOM 0 HA3 GLY A 143 1.103 -0.478 -7.256 1.00 0.00 H new ATOM 319 N GLY A 144 0.948 0.715 -10.269 1.00 0.00 N ATOM 320 CA GLY A 144 1.547 0.738 -11.598 1.00 0.00 C ATOM 321 C GLY A 144 2.368 2.005 -11.829 1.00 0.00 C ATOM 322 O GLY A 144 2.256 2.960 -11.074 1.00 0.00 O ATOM 0 H GLY A 144 -0.031 1.002 -10.253 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.185 -0.137 -11.724 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.762 0.671 -12.351 1.00 0.00 H new ATOM 326 N LEU A 145 3.198 2.022 -12.871 1.00 0.00 N ATOM 327 CA LEU A 145 4.174 3.095 -13.064 1.00 0.00 C ATOM 328 C LEU A 145 3.882 3.901 -14.320 1.00 0.00 C ATOM 329 O LEU A 145 4.304 5.047 -14.433 1.00 0.00 O ATOM 330 CB LEU A 145 5.601 2.544 -13.164 1.00 0.00 C ATOM 331 CG LEU A 145 5.691 1.062 -13.527 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.086 0.752 -14.059 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.462 0.217 -12.274 1.00 0.00 C ATOM 0 H LEU A 145 3.214 1.304 -13.596 1.00 0.00 H new ATOM 0 HA LEU A 145 4.091 3.742 -12.191 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.147 3.121 -13.911 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.104 2.701 -12.210 1.00 0.00 H new ATOM 0 HG LEU A 145 4.938 0.834 -14.282 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.150 -0.305 -14.318 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.279 1.355 -14.946 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.827 0.984 -13.294 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.526 -0.840 -12.531 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.222 0.456 -11.530 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.474 0.432 -11.866 1.00 0.00 H new ATOM 345 N ASP A 146 3.166 3.298 -15.268 1.00 0.00 N ATOM 346 CA ASP A 146 2.836 3.955 -16.516 1.00 0.00 C ATOM 347 C ASP A 146 1.706 4.972 -16.316 1.00 0.00 C ATOM 348 O ASP A 146 1.278 5.629 -17.267 1.00 0.00 O ATOM 349 CB ASP A 146 2.452 2.862 -17.513 1.00 0.00 C ATOM 350 CG ASP A 146 2.049 3.431 -18.868 1.00 0.00 C ATOM 351 OD1 ASP A 146 2.853 4.204 -19.437 1.00 0.00 O ATOM 352 OD2 ASP A 146 0.939 3.086 -19.324 1.00 0.00 O ATOM 0 H ASP A 146 2.804 2.348 -15.187 1.00 0.00 H new ATOM 0 HA ASP A 146 3.687 4.521 -16.896 1.00 0.00 H new ATOM 0 HB2 ASP A 146 3.293 2.180 -17.643 1.00 0.00 H new ATOM 0 HB3 ASP A 146 1.627 2.277 -17.107 1.00 0.00 H new ATOM 357 N HIS A 147 1.208 5.111 -15.085 1.00 0.00 N ATOM 358 CA HIS A 147 0.077 5.976 -14.784 1.00 0.00 C ATOM 359 C HIS A 147 0.055 6.356 -13.300 1.00 0.00 C ATOM 360 O HIS A 147 0.992 6.054 -12.562 1.00 0.00 O ATOM 361 CB HIS A 147 -1.202 5.230 -15.168 1.00 0.00 C ATOM 362 CG HIS A 147 -1.426 3.988 -14.349 1.00 0.00 C ATOM 363 ND1 HIS A 147 -0.845 2.759 -14.554 1.00 0.00 N ATOM 364 CD2 HIS A 147 -2.243 3.870 -13.260 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.299 1.926 -13.599 1.00 0.00 C ATOM 366 NE2 HIS A 147 -2.167 2.560 -12.791 1.00 0.00 N ATOM 0 H HIS A 147 1.582 4.624 -14.271 1.00 0.00 H new ATOM 0 HA HIS A 147 0.159 6.903 -15.352 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -2.055 5.897 -15.047 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -1.156 4.960 -16.223 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.846 4.659 -12.835 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -1.007 0.891 -13.496 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.668 2.163 -11.996 1.00 0.00 H new ATOM 374 N HIS A 148 -1.027 7.013 -12.869 1.00 0.00 N ATOM 375 CA HIS A 148 -1.231 7.418 -11.482 1.00 0.00 C ATOM 376 C HIS A 148 -2.636 7.049 -11.015 1.00 0.00 C ATOM 377 O HIS A 148 -3.468 6.632 -11.818 1.00 0.00 O ATOM 378 CB HIS A 148 -1.009 8.927 -11.346 1.00 0.00 C ATOM 379 CG HIS A 148 0.430 9.324 -11.555 1.00 0.00 C ATOM 380 ND1 HIS A 148 0.880 10.297 -12.452 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.500 8.796 -10.896 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.211 10.332 -12.305 1.00 0.00 C ATOM 383 NE2 HIS A 148 2.608 9.445 -11.380 1.00 0.00 N ATOM 0 H HIS A 148 -1.794 7.280 -13.486 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.512 6.891 -10.854 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -1.635 9.449 -12.070 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -1.331 9.250 -10.356 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.480 8.022 -10.143 1.00 0.00 H new ATOM 0 HE1 HIS A 148 2.873 10.984 -12.855 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.571 9.281 -11.086 1.00 0.00 H new ATOM 391 N ALA A 149 -2.908 7.204 -9.718 1.00 0.00 N ATOM 392 CA ALA A 149 -4.158 6.788 -9.100 1.00 0.00 C ATOM 393 C ALA A 149 -5.388 7.453 -9.714 1.00 0.00 C ATOM 394 O ALA A 149 -6.494 6.924 -9.608 1.00 0.00 O ATOM 395 CB ALA A 149 -4.074 7.113 -7.613 1.00 0.00 C ATOM 0 H ALA A 149 -2.253 7.629 -9.062 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.282 5.719 -9.270 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.999 6.812 -7.122 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.236 6.575 -7.170 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.927 8.185 -7.483 1.00 0.00 H new ATOM 401 N LYS A 150 -5.205 8.605 -10.368 1.00 0.00 N ATOM 402 CA LYS A 150 -6.275 9.330 -11.036 1.00 0.00 C ATOM 403 C LYS A 150 -6.447 8.892 -12.483 1.00 0.00 C ATOM 404 O LYS A 150 -7.400 9.285 -13.149 1.00 0.00 O ATOM 405 CB LYS A 150 -5.950 10.815 -10.987 1.00 0.00 C ATOM 406 CG LYS A 150 -4.603 11.117 -11.654 1.00 0.00 C ATOM 407 CD LYS A 150 -4.068 12.459 -11.167 1.00 0.00 C ATOM 408 CE LYS A 150 -3.689 12.339 -9.693 1.00 0.00 C ATOM 409 NZ LYS A 150 -3.335 13.653 -9.135 1.00 0.00 N ATOM 0 H LYS A 150 -4.296 9.060 -10.445 1.00 0.00 H new ATOM 0 HA LYS A 150 -7.212 9.117 -10.521 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -6.739 11.378 -11.486 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.927 11.150 -9.950 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.889 10.326 -11.424 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -4.720 11.135 -12.738 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -3.200 12.754 -11.756 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -4.822 13.235 -11.300 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -4.521 11.913 -9.133 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.848 11.654 -9.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -3.081 13.547 -8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -2.526 14.046 -9.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -4.147 14.297 -9.220 1.00 0.00 H new ATOM 423 N GLU A 151 -5.511 8.072 -12.959 1.00 0.00 N ATOM 424 CA GLU A 151 -5.539 7.495 -14.297 1.00 0.00 C ATOM 425 C GLU A 151 -5.690 5.976 -14.261 1.00 0.00 C ATOM 426 O GLU A 151 -5.739 5.335 -15.314 1.00 0.00 O ATOM 427 CB GLU A 151 -4.250 7.825 -15.040 1.00 0.00 C ATOM 428 CG GLU A 151 -3.828 9.278 -14.895 1.00 0.00 C ATOM 429 CD GLU A 151 -2.683 9.580 -15.849 1.00 0.00 C ATOM 430 OE1 GLU A 151 -1.643 8.890 -15.733 1.00 0.00 O ATOM 431 OE2 GLU A 151 -2.851 10.492 -16.683 1.00 0.00 O ATOM 0 H GLU A 151 -4.698 7.786 -12.413 1.00 0.00 H new ATOM 0 HA GLU A 151 -6.401 7.925 -14.808 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -3.451 7.183 -14.670 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -4.379 7.595 -16.098 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -4.672 9.934 -15.107 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -3.520 9.476 -13.868 1.00 0.00 H new ATOM 438 N CYS A 152 -5.757 5.405 -13.058 1.00 0.00 N ATOM 439 CA CYS A 152 -5.897 3.972 -12.862 1.00 0.00 C ATOM 440 C CYS A 152 -7.136 3.432 -13.574 1.00 0.00 C ATOM 441 O CYS A 152 -8.021 4.188 -13.967 1.00 0.00 O ATOM 442 CB CYS A 152 -5.883 3.674 -11.363 1.00 0.00 C ATOM 443 SG CYS A 152 -5.231 2.003 -11.123 1.00 0.00 S ATOM 0 H CYS A 152 -5.715 5.934 -12.187 1.00 0.00 H new ATOM 0 HA CYS A 152 -5.055 3.449 -13.315 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.265 4.402 -10.837 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.889 3.752 -10.951 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.051 2.071 -10.582 1.00 0.00 H new ATOM 570 N LYS A 160 -1.162 -2.206 0.099 1.00 0.00 N ATOM 571 CA LYS A 160 -0.423 -3.054 1.020 1.00 0.00 C ATOM 572 C LYS A 160 0.936 -2.437 1.307 1.00 0.00 C ATOM 573 O LYS A 160 1.450 -1.634 0.532 1.00 0.00 O ATOM 574 CB LYS A 160 -0.213 -4.431 0.384 1.00 0.00 C ATOM 575 CG LYS A 160 -1.531 -5.189 0.211 1.00 0.00 C ATOM 576 CD LYS A 160 -1.410 -6.200 -0.924 1.00 0.00 C ATOM 577 CE LYS A 160 -2.316 -5.709 -2.048 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.308 -6.643 -3.180 1.00 0.00 N ATOM 0 HA LYS A 160 -0.987 -3.151 1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.267 -4.312 -0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.464 -5.018 1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.789 -5.701 1.138 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.338 -4.487 -0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.378 -6.277 -1.265 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.711 -7.193 -0.591 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.334 -5.594 -1.675 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -1.986 -4.725 -2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -2.933 -6.284 -3.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.340 -6.733 -3.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.646 -7.574 -2.864 1.00 0.00 H new ATOM 592 N CYS A 161 1.517 -2.829 2.440 1.00 0.00 N ATOM 593 CA CYS A 161 2.866 -2.467 2.807 1.00 0.00 C ATOM 594 C CYS A 161 3.830 -2.973 1.728 1.00 0.00 C ATOM 595 O CYS A 161 3.833 -4.163 1.405 1.00 0.00 O ATOM 596 CB CYS A 161 3.135 -3.092 4.173 1.00 0.00 C ATOM 597 SG CYS A 161 4.843 -2.852 4.686 1.00 0.00 S ATOM 0 H CYS A 161 1.049 -3.415 3.132 1.00 0.00 H new ATOM 0 HA CYS A 161 3.006 -1.388 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.467 -2.652 4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.912 -4.158 4.136 1.00 0.00 H new ATOM 0 HG CYS A 161 4.884 -2.621 5.965 1.00 0.00 H new ATOM 602 N HIS A 162 4.649 -2.079 1.163 1.00 0.00 N ATOM 603 CA HIS A 162 5.645 -2.426 0.158 1.00 0.00 C ATOM 604 C HIS A 162 6.736 -3.322 0.750 1.00 0.00 C ATOM 605 O HIS A 162 7.748 -3.574 0.097 1.00 0.00 O ATOM 606 CB HIS A 162 6.293 -1.143 -0.381 1.00 0.00 C ATOM 607 CG HIS A 162 5.424 -0.367 -1.331 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.487 -0.915 -2.210 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.442 0.990 -1.484 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.972 0.129 -2.881 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.524 1.284 -2.464 1.00 0.00 N ATOM 0 H HIS A 162 4.634 -1.086 1.397 1.00 0.00 H new ATOM 0 HA HIS A 162 5.145 -2.967 -0.645 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.556 -0.501 0.460 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.223 -1.403 -0.887 1.00 0.00 H new ATOM 0 HD2 HIS A 162 6.056 1.694 -0.942 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.218 0.052 -3.650 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.300 2.215 -2.814 1.00 0.00 H new ATOM 619 N PHE A 163 6.545 -3.798 1.982 1.00 0.00 N ATOM 620 CA PHE A 163 7.592 -4.458 2.730 1.00 0.00 C ATOM 621 C PHE A 163 7.158 -5.782 3.349 1.00 0.00 C ATOM 622 O PHE A 163 7.963 -6.703 3.459 1.00 0.00 O ATOM 623 CB PHE A 163 7.960 -3.474 3.827 1.00 0.00 C ATOM 624 CG PHE A 163 9.354 -3.604 4.359 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.638 -4.599 5.299 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.351 -2.724 3.918 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.943 -4.711 5.804 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.644 -2.827 4.435 1.00 0.00 C ATOM 629 CZ PHE A 163 11.939 -3.823 5.372 1.00 0.00 C ATOM 0 H PHE A 163 5.657 -3.732 2.480 1.00 0.00 H new ATOM 0 HA PHE A 163 8.421 -4.713 2.069 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.827 -2.462 3.445 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.260 -3.597 4.653 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.863 -5.273 5.633 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.120 -1.969 3.181 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.180 -5.480 6.524 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.413 -2.141 4.113 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.941 -3.909 5.766 1.00 0.00 H new ATOM 639 N CYS A 164 5.888 -5.884 3.751 1.00 0.00 N ATOM 640 CA CYS A 164 5.344 -7.129 4.282 1.00 0.00 C ATOM 641 C CYS A 164 3.975 -7.460 3.678 1.00 0.00 C ATOM 642 O CYS A 164 3.330 -8.433 4.068 1.00 0.00 O ATOM 643 CB CYS A 164 5.234 -6.971 5.786 1.00 0.00 C ATOM 644 SG CYS A 164 3.934 -5.775 6.117 1.00 0.00 S ATOM 0 H CYS A 164 5.219 -5.115 3.717 1.00 0.00 H new ATOM 0 HA CYS A 164 6.005 -7.956 4.021 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.002 -7.927 6.255 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.181 -6.632 6.205 1.00 0.00 H new ATOM 0 HG CYS A 164 4.313 -4.599 5.712 1.00 0.00 H new ATOM 649 N GLN A 165 3.542 -6.636 2.723 1.00 0.00 N ATOM 650 CA GLN A 165 2.253 -6.711 2.043 1.00 0.00 C ATOM 651 C GLN A 165 1.056 -6.672 3.001 1.00 0.00 C ATOM 652 O GLN A 165 -0.017 -7.170 2.668 1.00 0.00 O ATOM 653 CB GLN A 165 2.180 -7.889 1.063 1.00 0.00 C ATOM 654 CG GLN A 165 3.143 -7.691 -0.109 1.00 0.00 C ATOM 655 CD GLN A 165 4.596 -7.877 0.297 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.035 -8.995 0.554 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.358 -6.789 0.358 1.00 0.00 N ATOM 0 H GLN A 165 4.112 -5.859 2.387 1.00 0.00 H new ATOM 0 HA GLN A 165 2.180 -5.801 1.448 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.422 -8.815 1.584 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.162 -7.991 0.688 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.897 -8.398 -0.901 1.00 0.00 H new ATOM 0 HG3 GLN A 165 3.009 -6.691 -0.521 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.961 -5.875 0.138 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.339 -6.868 0.625 1.00 0.00 H new ATOM 666 N SER A 166 1.232 -6.080 4.186 1.00 0.00 N ATOM 667 CA SER A 166 0.143 -5.917 5.136 1.00 0.00 C ATOM 668 C SER A 166 -0.564 -4.584 4.906 1.00 0.00 C ATOM 669 O SER A 166 0.025 -3.531 5.137 1.00 0.00 O ATOM 670 CB SER A 166 0.726 -5.939 6.547 1.00 0.00 C ATOM 671 OG SER A 166 1.380 -7.169 6.787 1.00 0.00 O ATOM 0 H SER A 166 2.126 -5.706 4.505 1.00 0.00 H new ATOM 0 HA SER A 166 -0.578 -6.724 5.006 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.429 -5.115 6.671 1.00 0.00 H new ATOM 0 HB3 SER A 166 -0.069 -5.793 7.279 1.00 0.00 H new ATOM 0 HG SER A 166 2.348 -7.050 6.688 1.00 0.00 H new ATOM 677 N ILE A 167 -1.823 -4.618 4.458 1.00 0.00 N ATOM 678 CA ILE A 167 -2.663 -3.430 4.313 1.00 0.00 C ATOM 679 C ILE A 167 -2.951 -2.771 5.660 1.00 0.00 C ATOM 680 O ILE A 167 -3.332 -1.602 5.719 1.00 0.00 O ATOM 681 CB ILE A 167 -3.994 -3.814 3.671 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.720 -4.858 4.533 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.728 -4.339 2.269 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.810 -5.577 3.742 1.00 0.00 C ATOM 0 H ILE A 167 -2.291 -5.482 4.183 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.120 -2.723 3.686 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.642 -2.940 3.604 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -4.000 -5.586 4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.161 -4.370 5.402 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.672 -4.617 1.799 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.242 -3.564 1.676 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.079 -5.213 2.325 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.303 -6.308 4.383 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.543 -4.851 3.390 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.364 -6.086 2.888 1.00 0.00 H new ATOM 696 N SER A 168 -2.766 -3.530 6.741 1.00 0.00 N ATOM 697 CA SER A 168 -2.932 -3.055 8.106 1.00 0.00 C ATOM 698 C SER A 168 -2.190 -1.741 8.300 1.00 0.00 C ATOM 699 O SER A 168 -2.736 -0.793 8.867 1.00 0.00 O ATOM 700 CB SER A 168 -2.499 -4.140 9.085 1.00 0.00 C ATOM 701 OG SER A 168 -1.115 -4.380 8.972 1.00 0.00 O ATOM 0 H SER A 168 -2.491 -4.511 6.686 1.00 0.00 H new ATOM 0 HA SER A 168 -3.983 -2.848 8.306 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.740 -3.837 10.104 1.00 0.00 H new ATOM 0 HB3 SER A 168 -3.051 -5.059 8.887 1.00 0.00 H new ATOM 0 HG SER A 168 -0.851 -5.078 9.608 1.00 0.00 H new ATOM 707 N HIS A 169 -0.943 -1.691 7.832 1.00 0.00 N ATOM 708 CA HIS A 169 -0.077 -0.523 7.922 1.00 0.00 C ATOM 709 C HIS A 169 0.516 -0.218 6.550 1.00 0.00 C ATOM 710 O HIS A 169 0.032 -0.706 5.531 1.00 0.00 O ATOM 711 CB HIS A 169 1.017 -0.773 8.970 1.00 0.00 C ATOM 712 CG HIS A 169 1.837 -2.006 8.710 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.710 -3.215 9.356 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.845 -2.153 7.791 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.626 -4.057 8.851 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.354 -3.450 7.894 1.00 0.00 N ATOM 0 H HIS A 169 -0.499 -2.484 7.369 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.653 0.346 8.239 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.679 0.092 9.003 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.553 -0.857 9.953 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.187 -1.394 7.104 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.761 -5.080 9.169 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.120 -3.854 7.355 1.00 0.00 H new ATOM 724 N MET A 170 1.577 0.587 6.528 1.00 0.00 N ATOM 725 CA MET A 170 2.308 0.932 5.324 1.00 0.00 C ATOM 726 C MET A 170 3.779 0.658 5.595 1.00 0.00 C ATOM 727 O MET A 170 4.177 0.557 6.751 1.00 0.00 O ATOM 728 CB MET A 170 2.133 2.424 5.053 1.00 0.00 C ATOM 729 CG MET A 170 0.689 2.832 4.770 1.00 0.00 C ATOM 730 SD MET A 170 0.259 2.982 3.020 1.00 0.00 S ATOM 731 CE MET A 170 0.382 1.254 2.510 1.00 0.00 C ATOM 0 H MET A 170 1.955 1.024 7.369 1.00 0.00 H new ATOM 0 HA MET A 170 1.950 0.357 4.470 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.498 2.986 5.913 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.754 2.705 4.202 1.00 0.00 H new ATOM 0 HG2 MET A 170 0.025 2.100 5.229 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.496 3.787 5.258 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.192 1.103 1.596 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.427 1.002 2.328 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.014 0.613 3.298 1.00 0.00 H new ATOM 741 N VAL A 171 4.600 0.536 4.551 1.00 0.00 N ATOM 742 CA VAL A 171 6.037 0.417 4.735 1.00 0.00 C ATOM 743 C VAL A 171 6.530 1.614 5.522 1.00 0.00 C ATOM 744 O VAL A 171 7.566 1.555 6.175 1.00 0.00 O ATOM 745 CB VAL A 171 6.739 0.351 3.383 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.707 1.725 2.738 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.196 -0.042 3.532 1.00 0.00 C ATOM 0 H VAL A 171 4.293 0.518 3.579 1.00 0.00 H new ATOM 0 HA VAL A 171 6.261 -0.499 5.281 1.00 0.00 H new ATOM 0 HB VAL A 171 6.221 -0.393 2.778 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.208 1.685 1.771 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.672 2.037 2.598 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.218 2.441 3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.665 -0.079 2.549 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.710 0.693 4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.262 -1.023 4.003 1.00 0.00 H new ATOM 757 N ALA A 172 5.762 2.706 5.455 1.00 0.00 N ATOM 758 CA ALA A 172 6.072 3.915 6.168 1.00 0.00 C ATOM 759 C ALA A 172 6.073 3.686 7.677 1.00 0.00 C ATOM 760 O ALA A 172 6.534 4.524 8.444 1.00 0.00 O ATOM 761 CB ALA A 172 5.040 4.973 5.799 1.00 0.00 C ATOM 0 H ALA A 172 4.909 2.760 4.899 1.00 0.00 H new ATOM 0 HA ALA A 172 7.072 4.247 5.888 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.261 5.898 6.332 1.00 0.00 H new ATOM 0 HB2 ALA A 172 5.074 5.156 4.725 1.00 0.00 H new ATOM 0 HB3 ALA A 172 4.045 4.623 6.076 1.00 0.00 H new ATOM 767 N SER A 173 5.549 2.527 8.084 1.00 0.00 N ATOM 768 CA SER A 173 5.406 2.147 9.476 1.00 0.00 C ATOM 769 C SER A 173 5.644 0.657 9.672 1.00 0.00 C ATOM 770 O SER A 173 5.324 0.130 10.737 1.00 0.00 O ATOM 771 CB SER A 173 3.995 2.495 9.947 1.00 0.00 C ATOM 772 OG SER A 173 4.028 2.886 11.306 1.00 0.00 O ATOM 0 H SER A 173 5.208 1.818 7.435 1.00 0.00 H new ATOM 0 HA SER A 173 6.150 2.691 10.058 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.586 3.300 9.337 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.337 1.635 9.822 1.00 0.00 H new ATOM 0 HG SER A 173 3.122 3.110 11.604 1.00 0.00 H new ATOM 778 N CYS A 174 6.192 -0.032 8.660 1.00 0.00 N ATOM 779 CA CYS A 174 6.344 -1.483 8.753 1.00 0.00 C ATOM 780 C CYS A 174 7.049 -1.859 10.056 1.00 0.00 C ATOM 781 O CYS A 174 8.086 -1.280 10.388 1.00 0.00 O ATOM 782 CB CYS A 174 7.086 -2.050 7.542 1.00 0.00 C ATOM 783 SG CYS A 174 6.815 -3.847 7.466 1.00 0.00 S ATOM 0 H CYS A 174 6.528 0.383 7.791 1.00 0.00 H new ATOM 0 HA CYS A 174 5.349 -1.927 8.757 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.729 -1.577 6.627 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.151 -1.833 7.618 1.00 0.00 H new ATOM 0 HG CYS A 174 6.064 -4.130 6.443 1.00 0.00 H new ATOM 788 N PRO A 175 6.503 -2.820 10.807 1.00 0.00 N ATOM 789 CA PRO A 175 7.097 -3.287 12.042 1.00 0.00 C ATOM 790 C PRO A 175 8.337 -4.126 11.751 1.00 0.00 C ATOM 791 O PRO A 175 9.146 -4.372 12.648 1.00 0.00 O ATOM 792 CB PRO A 175 6.008 -4.135 12.693 1.00 0.00 C ATOM 793 CG PRO A 175 5.235 -4.693 11.504 1.00 0.00 C ATOM 794 CD PRO A 175 5.272 -3.530 10.521 1.00 0.00 C ATOM 0 HA PRO A 175 7.421 -2.470 12.686 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.431 -4.931 13.306 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.369 -3.538 13.343 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.706 -5.587 11.095 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.215 -4.966 11.774 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.255 -3.886 9.491 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.406 -2.881 10.648 1.00 0.00 H new ATOM 802 N LEU A 176 8.505 -4.577 10.503 1.00 0.00 N ATOM 803 CA LEU A 176 9.640 -5.399 10.147 1.00 0.00 C ATOM 804 C LEU A 176 10.841 -4.531 9.808 1.00 0.00 C ATOM 805 O LEU A 176 11.932 -4.773 10.309 1.00 0.00 O ATOM 806 CB LEU A 176 9.299 -6.244 8.924 1.00 0.00 C ATOM 807 CG LEU A 176 7.995 -7.020 9.072 1.00 0.00 C ATOM 808 CD1 LEU A 176 7.820 -7.843 7.804 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.040 -7.943 10.284 1.00 0.00 C ATOM 0 H LEU A 176 7.865 -4.381 9.733 1.00 0.00 H new ATOM 0 HA LEU A 176 9.879 -6.038 10.997 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.231 -5.596 8.051 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.112 -6.946 8.737 1.00 0.00 H new ATOM 0 HG LEU A 176 7.163 -6.331 9.218 1.00 0.00 H new ATOM 0 HD11 LEU A 176 6.895 -8.417 7.867 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.776 -7.178 6.942 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.663 -8.525 7.694 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.097 -8.484 10.365 1.00 0.00 H new ATOM 0 HD22 LEU A 176 8.858 -8.655 10.169 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.198 -7.352 11.186 1.00 0.00 H new ATOM 821 N LYS A 177 10.670 -3.517 8.956 1.00 0.00 N ATOM 822 CA LYS A 177 11.804 -2.711 8.531 1.00 0.00 C ATOM 823 C LYS A 177 12.528 -2.087 9.715 1.00 0.00 C ATOM 824 O LYS A 177 13.695 -1.728 9.604 1.00 0.00 O ATOM 825 CB LYS A 177 11.349 -1.651 7.541 1.00 0.00 C ATOM 826 CG LYS A 177 10.622 -0.534 8.268 1.00 0.00 C ATOM 827 CD LYS A 177 10.207 0.550 7.271 1.00 0.00 C ATOM 828 CE LYS A 177 11.402 1.379 6.791 1.00 0.00 C ATOM 829 NZ LYS A 177 11.839 2.328 7.830 1.00 0.00 N ATOM 0 H LYS A 177 9.773 -3.242 8.556 1.00 0.00 H new ATOM 0 HA LYS A 177 12.519 -3.367 8.034 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.210 -1.248 7.007 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.692 -2.098 6.795 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.742 -0.930 8.775 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.267 -0.107 9.036 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.720 0.086 6.413 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.473 1.208 7.736 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.227 0.716 6.529 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.131 1.924 5.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.582 2.946 7.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.030 2.907 8.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.214 1.802 8.645 1.00 0.00 H new ATOM 843 N ALA A 178 11.837 -1.964 10.848 1.00 0.00 N ATOM 844 CA ALA A 178 12.395 -1.396 12.057 1.00 0.00 C ATOM 845 C ALA A 178 13.549 -2.246 12.599 1.00 0.00 C ATOM 846 O ALA A 178 14.274 -1.820 13.495 1.00 0.00 O ATOM 847 CB ALA A 178 11.283 -1.357 13.091 1.00 0.00 C ATOM 0 H ALA A 178 10.866 -2.261 10.945 1.00 0.00 H new ATOM 0 HA ALA A 178 12.788 -0.402 11.842 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.665 -0.934 14.020 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.464 -0.741 12.721 1.00 0.00 H new ATOM 0 HB3 ALA A 178 10.921 -2.369 13.275 1.00 0.00 H new ATOM 853 N GLN A 179 13.703 -3.451 12.046 1.00 0.00 N ATOM 854 CA GLN A 179 14.706 -4.434 12.425 1.00 0.00 C ATOM 855 C GLN A 179 15.261 -5.123 11.180 1.00 0.00 C ATOM 856 O GLN A 179 15.910 -6.161 11.288 1.00 0.00 O ATOM 857 CB GLN A 179 14.062 -5.445 13.388 1.00 0.00 C ATOM 858 CG GLN A 179 12.780 -6.018 12.772 1.00 0.00 C ATOM 859 CD GLN A 179 12.087 -7.070 13.624 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.557 -7.447 14.696 1.00 0.00 O ATOM 861 NE2 GLN A 179 10.954 -7.557 13.132 1.00 0.00 N ATOM 0 H GLN A 179 13.103 -3.777 11.289 1.00 0.00 H new ATOM 0 HA GLN A 179 15.542 -3.948 12.929 1.00 0.00 H new ATOM 0 HB2 GLN A 179 14.763 -6.251 13.603 1.00 0.00 H new ATOM 0 HB3 GLN A 179 13.833 -4.960 14.337 1.00 0.00 H new ATOM 0 HG2 GLN A 179 12.083 -5.200 12.589 1.00 0.00 H new ATOM 0 HG3 GLN A 179 13.021 -6.455 11.803 1.00 0.00 H new ATOM 0 HE21 GLN A 179 10.598 -7.217 12.239 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.439 -8.271 13.647 1.00 0.00 H new ATOM 870 N GLN A 180 15.012 -4.549 9.994 1.00 0.00 N ATOM 871 CA GLN A 180 15.463 -5.128 8.728 1.00 0.00 C ATOM 872 C GLN A 180 16.106 -4.078 7.826 1.00 0.00 C ATOM 873 O GLN A 180 16.958 -4.404 7.002 1.00 0.00 O ATOM 874 CB GLN A 180 14.266 -5.674 7.956 1.00 0.00 C ATOM 875 CG GLN A 180 13.365 -6.606 8.759 1.00 0.00 C ATOM 876 CD GLN A 180 13.636 -8.069 8.447 1.00 0.00 C ATOM 877 OE1 GLN A 180 13.588 -8.479 7.292 1.00 0.00 O ATOM 878 NE2 GLN A 180 13.919 -8.876 9.466 1.00 0.00 N ATOM 0 H GLN A 180 14.495 -3.676 9.889 1.00 0.00 H new ATOM 0 HA GLN A 180 16.184 -5.907 8.977 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.670 -4.836 7.595 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.629 -6.208 7.078 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.517 -6.428 9.824 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.322 -6.377 8.543 1.00 0.00 H new ATOM 0 HE21 GLN A 180 13.952 -8.506 10.416 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.103 -9.865 9.297 1.00 0.00 H new ATOM 887 N GLY A 181 15.695 -2.820 7.981 1.00 0.00 N ATOM 888 CA GLY A 181 16.142 -1.735 7.129 1.00 0.00 C ATOM 889 C GLY A 181 15.378 -0.464 7.464 1.00 0.00 C ATOM 890 O GLY A 181 14.504 -0.062 6.694 1.00 0.00 O ATOM 0 H GLY A 181 15.039 -2.530 8.707 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.211 -1.573 7.263 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.988 -1.996 6.082 1.00 0.00 H new