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 179 GLN : amide:sc= 0.588 K(o=1.4,f=-0.86) USER MOD Set 1.2: A 180 GLN : amide:sc= 0.81 K(o=1.4,f=-0.37) USER MOD Set 2.1: A 161 CYS SG : rot 140:sc= 0.263 USER MOD Set 2.2: A 164 CYS SG : rot -62:sc= 1.15 USER MOD Set 2.3: A 166 SER OG : rot 99:sc= 1.22 USER MOD Set 2.4: A 169 HIS : no HD1:sc= -2.9 K(o=-1.7,f=-10!) USER MOD Set 2.5: A 174 CYS SG : rot 101:sc= -1.42! USER MOD Set 3.1: A 139 CYS SG : rot -144:sc= 0.411 USER MOD Set 3.2: A 141 ASN : amide:sc= -0.0578 X(o=-1,f=-1.3) USER MOD Set 3.3: A 142 CYS SG : rot -128:sc= 0.829 USER MOD Set 3.4: A 147 HIS : no HE2:sc= 0.321 K(o=-1,f=-8.1!) USER MOD Set 3.5: A 152 CYS SG : rot -100:sc= -2.5! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0836 X(o=-0.084,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=-0.000207 X(o=-0.00021,f=-0.11) USER MOD Single : A 165 GLN : amide:sc= -1.27 X(o=-1.3,f=-1.2) USER MOD Single : A 168 SER OG : rot 180:sc= 0 USER MOD Single : A 170 MET CE :methyl 159:sc= -0.334 (180deg=-1.2) USER MOD Single : A 173 SER OG : rot 180:sc= 0 USER MOD Single : A 177 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.411 3.582 -8.356 1.00 0.00 N ATOM 258 CA CYS A 139 0.002 3.921 -8.438 1.00 0.00 C ATOM 259 C CYS A 139 -0.659 3.682 -7.087 1.00 0.00 C ATOM 260 O CYS A 139 -0.711 2.552 -6.600 1.00 0.00 O ATOM 261 CB CYS A 139 -0.614 3.070 -9.557 1.00 0.00 C ATOM 262 SG CYS A 139 -2.415 3.008 -9.435 1.00 0.00 S ATOM 0 HA CYS A 139 -0.149 4.974 -8.677 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.329 3.481 -10.526 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.211 2.058 -9.509 1.00 0.00 H new ATOM 0 HG CYS A 139 -2.834 1.830 -9.791 1.00 0.00 H new ATOM 267 N TYR A 140 -1.163 4.764 -6.484 1.00 0.00 N ATOM 268 CA TYR A 140 -1.825 4.742 -5.193 1.00 0.00 C ATOM 269 C TYR A 140 -3.176 4.033 -5.262 1.00 0.00 C ATOM 270 O TYR A 140 -3.917 4.029 -4.278 1.00 0.00 O ATOM 271 CB TYR A 140 -2.014 6.187 -4.720 1.00 0.00 C ATOM 272 CG TYR A 140 -0.753 6.951 -4.377 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.508 6.330 -4.361 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.861 8.316 -4.061 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.655 7.058 -4.011 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.278 9.051 -3.711 1.00 0.00 C ATOM 277 CZ TYR A 140 1.542 8.424 -3.677 1.00 0.00 C ATOM 278 OH TYR A 140 2.648 9.138 -3.324 1.00 0.00 O ATOM 0 H TYR A 140 -1.116 5.696 -6.896 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.205 4.187 -4.489 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.545 6.735 -5.498 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.658 6.178 -3.841 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.594 5.285 -4.620 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.826 8.800 -4.088 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.621 6.575 -3.997 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.189 10.099 -3.467 1.00 0.00 H new ATOM 0 HH TYR A 140 2.391 10.063 -3.127 1.00 0.00 H new ATOM 288 N ASN A 141 -3.513 3.432 -6.407 1.00 0.00 N ATOM 289 CA ASN A 141 -4.798 2.780 -6.586 1.00 0.00 C ATOM 290 C ASN A 141 -4.653 1.286 -6.856 1.00 0.00 C ATOM 291 O ASN A 141 -5.542 0.530 -6.485 1.00 0.00 O ATOM 292 CB ASN A 141 -5.536 3.487 -7.727 1.00 0.00 C ATOM 293 CG ASN A 141 -6.953 2.973 -7.918 1.00 0.00 C ATOM 294 OD1 ASN A 141 -7.903 3.581 -7.436 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.106 1.858 -8.618 1.00 0.00 N ATOM 0 H ASN A 141 -2.904 3.388 -7.224 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.373 2.860 -5.664 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.567 4.558 -7.526 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -4.978 3.353 -8.653 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.039 1.477 -8.772 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.290 1.381 -9.003 1.00 0.00 H new ATOM 302 N CYS A 142 -3.558 0.849 -7.493 1.00 0.00 N ATOM 303 CA CYS A 142 -3.328 -0.566 -7.732 1.00 0.00 C ATOM 304 C CYS A 142 -1.989 -1.025 -7.170 1.00 0.00 C ATOM 305 O CYS A 142 -1.887 -2.105 -6.592 1.00 0.00 O ATOM 306 CB CYS A 142 -3.447 -0.855 -9.226 1.00 0.00 C ATOM 307 SG CYS A 142 -1.978 -0.308 -10.123 1.00 0.00 S ATOM 0 H CYS A 142 -2.824 1.461 -7.848 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.090 -1.139 -7.204 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.592 -1.924 -9.381 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.328 -0.352 -9.626 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.335 0.440 -11.125 1.00 0.00 H new ATOM 312 N GLY A 143 -0.964 -0.190 -7.355 1.00 0.00 N ATOM 313 CA GLY A 143 0.388 -0.507 -6.938 1.00 0.00 C ATOM 314 C GLY A 143 1.289 -0.750 -8.146 1.00 0.00 C ATOM 315 O GLY A 143 2.300 -1.435 -8.020 1.00 0.00 O ATOM 0 H GLY A 143 -1.057 0.724 -7.799 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.789 0.311 -6.339 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.378 -1.393 -6.303 1.00 0.00 H new ATOM 319 N GLY A 144 0.939 -0.197 -9.311 1.00 0.00 N ATOM 320 CA GLY A 144 1.743 -0.307 -10.517 1.00 0.00 C ATOM 321 C GLY A 144 2.756 0.826 -10.636 1.00 0.00 C ATOM 322 O GLY A 144 2.658 1.830 -9.946 1.00 0.00 O ATOM 0 H GLY A 144 0.082 0.342 -9.438 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.267 -1.263 -10.517 1.00 0.00 H new ATOM 0 HA3 GLY A 144 1.090 -0.302 -11.389 1.00 0.00 H new ATOM 326 N LEU A 145 3.745 0.671 -11.512 1.00 0.00 N ATOM 327 CA LEU A 145 4.870 1.590 -11.599 1.00 0.00 C ATOM 328 C LEU A 145 4.936 2.291 -12.945 1.00 0.00 C ATOM 329 O LEU A 145 5.682 3.255 -13.114 1.00 0.00 O ATOM 330 CB LEU A 145 6.191 0.857 -11.363 1.00 0.00 C ATOM 331 CG LEU A 145 6.099 -0.649 -11.595 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.504 -1.193 -11.799 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.530 -1.345 -10.367 1.00 0.00 C ATOM 0 H LEU A 145 3.787 -0.097 -12.181 1.00 0.00 H new ATOM 0 HA LEU A 145 4.715 2.340 -10.823 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.952 1.273 -12.024 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.522 1.040 -10.341 1.00 0.00 H new ATOM 0 HG LEU A 145 5.459 -0.829 -12.459 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.457 -2.269 -11.966 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.959 -0.711 -12.664 1.00 0.00 H new ATOM 0 HD13 LEU A 145 8.105 -0.990 -10.913 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.472 -2.418 -10.551 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.178 -1.158 -9.510 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.532 -0.958 -10.159 1.00 0.00 H new ATOM 345 N ASP A 146 4.156 1.797 -13.899 1.00 0.00 N ATOM 346 CA ASP A 146 4.142 2.323 -15.249 1.00 0.00 C ATOM 347 C ASP A 146 2.997 3.324 -15.444 1.00 0.00 C ATOM 348 O ASP A 146 2.760 3.793 -16.556 1.00 0.00 O ATOM 349 CB ASP A 146 4.066 1.141 -16.208 1.00 0.00 C ATOM 350 CG ASP A 146 4.130 1.568 -17.672 1.00 0.00 C ATOM 351 OD1 ASP A 146 5.117 2.246 -18.036 1.00 0.00 O ATOM 352 OD2 ASP A 146 3.196 1.211 -18.417 1.00 0.00 O ATOM 0 H ASP A 146 3.515 1.017 -13.752 1.00 0.00 H new ATOM 0 HA ASP A 146 5.053 2.886 -15.452 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.886 0.454 -15.998 1.00 0.00 H new ATOM 0 HB3 ASP A 146 3.139 0.595 -16.033 1.00 0.00 H new ATOM 357 N HIS A 147 2.279 3.643 -14.361 1.00 0.00 N ATOM 358 CA HIS A 147 1.173 4.594 -14.385 1.00 0.00 C ATOM 359 C HIS A 147 0.914 5.146 -12.982 1.00 0.00 C ATOM 360 O HIS A 147 1.697 4.900 -12.063 1.00 0.00 O ATOM 361 CB HIS A 147 -0.072 3.896 -14.922 1.00 0.00 C ATOM 362 CG HIS A 147 -0.542 2.758 -14.056 1.00 0.00 C ATOM 363 ND1 HIS A 147 -0.050 1.477 -14.044 1.00 0.00 N ATOM 364 CD2 HIS A 147 -1.541 2.815 -13.124 1.00 0.00 C ATOM 365 CE1 HIS A 147 -0.732 0.783 -13.113 1.00 0.00 C ATOM 366 NE2 HIS A 147 -1.665 1.559 -12.527 1.00 0.00 N ATOM 0 H HIS A 147 2.454 3.243 -13.439 1.00 0.00 H new ATOM 0 HA HIS A 147 1.427 5.431 -15.035 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -0.876 4.626 -15.017 1.00 0.00 H new ATOM 0 HB3 HIS A 147 0.136 3.519 -15.923 1.00 0.00 H new ATOM 0 HD1 HIS A 147 0.699 1.115 -14.635 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.135 3.686 -12.889 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.555 -0.254 -12.869 1.00 0.00 H new ATOM 374 N HIS A 148 -0.186 5.887 -12.815 1.00 0.00 N ATOM 375 CA HIS A 148 -0.571 6.450 -11.528 1.00 0.00 C ATOM 376 C HIS A 148 -2.050 6.199 -11.251 1.00 0.00 C ATOM 377 O HIS A 148 -2.778 5.744 -12.131 1.00 0.00 O ATOM 378 CB HIS A 148 -0.267 7.949 -11.504 1.00 0.00 C ATOM 379 CG HIS A 148 1.202 8.258 -11.469 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.836 9.244 -12.231 1.00 0.00 N ATOM 381 CD2 HIS A 148 2.130 7.632 -10.684 1.00 0.00 C ATOM 382 CE1 HIS A 148 3.133 9.185 -11.884 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.340 8.224 -10.969 1.00 0.00 N ATOM 0 H HIS A 148 -0.832 6.110 -13.572 1.00 0.00 H new ATOM 0 HA HIS A 148 0.007 5.960 -10.744 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -0.708 8.416 -12.384 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -0.746 8.396 -10.633 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.950 6.833 -9.981 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.905 9.824 -12.287 1.00 0.00 H new ATOM 0 HE2 HIS A 148 4.239 7.975 -10.556 1.00 0.00 H new ATOM 391 N ALA A 149 -2.493 6.494 -10.027 1.00 0.00 N ATOM 392 CA ALA A 149 -3.840 6.174 -9.570 1.00 0.00 C ATOM 393 C ALA A 149 -4.916 6.812 -10.443 1.00 0.00 C ATOM 394 O ALA A 149 -6.026 6.290 -10.547 1.00 0.00 O ATOM 395 CB ALA A 149 -3.965 6.651 -8.128 1.00 0.00 C ATOM 0 H ALA A 149 -1.922 6.964 -9.324 1.00 0.00 H new ATOM 0 HA ALA A 149 -3.995 5.097 -9.638 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.964 6.426 -7.756 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.224 6.142 -7.511 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.796 7.727 -8.085 1.00 0.00 H new ATOM 401 N LYS A 150 -4.595 7.941 -11.073 1.00 0.00 N ATOM 402 CA LYS A 150 -5.513 8.659 -11.943 1.00 0.00 C ATOM 403 C LYS A 150 -5.568 8.045 -13.336 1.00 0.00 C ATOM 404 O LYS A 150 -6.466 8.344 -14.120 1.00 0.00 O ATOM 405 CB LYS A 150 -5.054 10.108 -12.031 1.00 0.00 C ATOM 406 CG LYS A 150 -3.636 10.186 -12.620 1.00 0.00 C ATOM 407 CD LYS A 150 -3.024 11.553 -12.335 1.00 0.00 C ATOM 408 CE LYS A 150 -2.734 11.669 -10.840 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.320 13.040 -10.489 1.00 0.00 N ATOM 0 H LYS A 150 -3.680 8.384 -10.990 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.517 8.597 -11.524 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.745 10.678 -12.653 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.069 10.562 -11.040 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.012 9.403 -12.190 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.671 10.012 -13.695 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.105 11.680 -12.907 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.706 12.343 -12.648 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -3.623 11.396 -10.271 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -1.949 10.965 -10.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.128 13.094 -9.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.459 13.288 -11.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.080 13.706 -10.734 1.00 0.00 H new ATOM 423 N GLU A 151 -4.602 7.182 -13.634 1.00 0.00 N ATOM 424 CA GLU A 151 -4.521 6.469 -14.904 1.00 0.00 C ATOM 425 C GLU A 151 -4.804 4.979 -14.710 1.00 0.00 C ATOM 426 O GLU A 151 -4.798 4.218 -15.674 1.00 0.00 O ATOM 427 CB GLU A 151 -3.139 6.646 -15.529 1.00 0.00 C ATOM 428 CG GLU A 151 -2.627 8.075 -15.397 1.00 0.00 C ATOM 429 CD GLU A 151 -1.390 8.305 -16.251 1.00 0.00 C ATOM 430 OE1 GLU A 151 -0.356 7.666 -15.946 1.00 0.00 O ATOM 431 OE2 GLU A 151 -1.478 9.116 -17.202 1.00 0.00 O ATOM 0 H GLU A 151 -3.843 6.955 -12.991 1.00 0.00 H new ATOM 0 HA GLU A 151 -5.274 6.888 -15.571 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.436 5.964 -15.051 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -3.181 6.373 -16.583 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -3.410 8.772 -15.694 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.394 8.284 -14.353 1.00 0.00 H new ATOM 438 N CYS A 152 -5.044 4.563 -13.465 1.00 0.00 N ATOM 439 CA CYS A 152 -5.360 3.187 -13.137 1.00 0.00 C ATOM 440 C CYS A 152 -6.673 2.760 -13.797 1.00 0.00 C ATOM 441 O CYS A 152 -7.452 3.600 -14.245 1.00 0.00 O ATOM 442 CB CYS A 152 -5.405 3.044 -11.619 1.00 0.00 C ATOM 443 SG CYS A 152 -4.975 1.336 -11.222 1.00 0.00 S ATOM 0 H CYS A 152 -5.022 5.183 -12.655 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.588 2.523 -13.526 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -4.706 3.735 -11.148 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.398 3.287 -11.240 1.00 0.00 H new ATOM 0 HG CYS A 152 -6.059 0.660 -10.981 1.00 0.00 H new ATOM 570 N LYS A 160 -1.379 -1.450 0.293 1.00 0.00 N ATOM 571 CA LYS A 160 -0.631 -2.346 1.163 1.00 0.00 C ATOM 572 C LYS A 160 0.743 -1.771 1.482 1.00 0.00 C ATOM 573 O LYS A 160 1.260 -0.924 0.752 1.00 0.00 O ATOM 574 CB LYS A 160 -0.429 -3.680 0.449 1.00 0.00 C ATOM 575 CG LYS A 160 -1.740 -4.424 0.202 1.00 0.00 C ATOM 576 CD LYS A 160 -1.573 -5.435 -0.925 1.00 0.00 C ATOM 577 CE LYS A 160 -2.744 -5.275 -1.900 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.582 -6.160 -3.064 1.00 0.00 N ATOM 0 HA LYS A 160 -1.193 -2.475 2.088 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.069 -3.505 -0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.234 -4.309 1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -2.053 -4.934 1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.526 -3.713 -0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.626 -5.274 -1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.550 -6.448 -0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.680 -5.504 -1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.807 -4.239 -2.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.387 -6.034 -3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.699 -5.923 -3.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.545 -7.149 -2.745 1.00 0.00 H new ATOM 592 N CYS A 161 1.331 -2.240 2.580 1.00 0.00 N ATOM 593 CA CYS A 161 2.696 -1.939 2.949 1.00 0.00 C ATOM 594 C CYS A 161 3.631 -2.315 1.793 1.00 0.00 C ATOM 595 O CYS A 161 3.630 -3.458 1.338 1.00 0.00 O ATOM 596 CB CYS A 161 2.994 -2.729 4.224 1.00 0.00 C ATOM 597 SG CYS A 161 4.745 -2.657 4.655 1.00 0.00 S ATOM 0 H CYS A 161 0.856 -2.850 3.245 1.00 0.00 H new ATOM 0 HA CYS A 161 2.849 -0.877 3.141 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.399 -2.331 5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.695 -3.768 4.087 1.00 0.00 H new ATOM 0 HG CYS A 161 4.870 -2.535 5.943 1.00 0.00 H new ATOM 602 N HIS A 162 4.433 -1.361 1.315 1.00 0.00 N ATOM 603 CA HIS A 162 5.395 -1.577 0.236 1.00 0.00 C ATOM 604 C HIS A 162 6.531 -2.504 0.659 1.00 0.00 C ATOM 605 O HIS A 162 7.521 -2.622 -0.056 1.00 0.00 O ATOM 606 CB HIS A 162 5.977 -0.231 -0.207 1.00 0.00 C ATOM 607 CG HIS A 162 5.017 0.603 -1.006 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.136 0.122 -1.977 1.00 0.00 N ATOM 609 CD2 HIS A 162 4.879 1.955 -0.899 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.496 1.207 -2.441 1.00 0.00 C ATOM 611 NE2 HIS A 162 3.922 2.316 -1.816 1.00 0.00 N ATOM 0 H HIS A 162 4.431 -0.405 1.672 1.00 0.00 H new ATOM 0 HA HIS A 162 4.865 -2.053 -0.589 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.286 0.330 0.675 1.00 0.00 H new ATOM 0 HB3 HIS A 162 6.873 -0.410 -0.802 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.414 2.611 -0.228 1.00 0.00 H new ATOM 0 HE1 HIS A 162 2.741 1.190 -3.213 1.00 0.00 H new ATOM 0 HE2 HIS A 162 3.592 3.265 -1.992 1.00 0.00 H new ATOM 619 N PHE A 163 6.399 -3.160 1.811 1.00 0.00 N ATOM 620 CA PHE A 163 7.498 -3.879 2.418 1.00 0.00 C ATOM 621 C PHE A 163 7.116 -5.292 2.836 1.00 0.00 C ATOM 622 O PHE A 163 7.937 -6.201 2.750 1.00 0.00 O ATOM 623 CB PHE A 163 7.886 -3.044 3.623 1.00 0.00 C ATOM 624 CG PHE A 163 9.298 -3.211 4.099 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.664 -4.361 4.810 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.239 -2.205 3.835 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.995 -4.508 5.242 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.553 -2.344 4.289 1.00 0.00 C ATOM 629 CZ PHE A 163 11.933 -3.496 4.980 1.00 0.00 C ATOM 0 H PHE A 163 5.529 -3.203 2.341 1.00 0.00 H new ATOM 0 HA PHE A 163 8.318 -4.009 1.712 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.725 -1.993 3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.213 -3.289 4.445 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.933 -5.126 5.024 1.00 0.00 H new ATOM 0 HD2 PHE A 163 9.948 -1.324 3.282 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.295 -5.398 5.775 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.274 -1.561 4.106 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.953 -3.610 5.315 1.00 0.00 H new ATOM 639 N CYS A 164 5.871 -5.479 3.289 1.00 0.00 N ATOM 640 CA CYS A 164 5.376 -6.794 3.664 1.00 0.00 C ATOM 641 C CYS A 164 3.967 -7.035 3.104 1.00 0.00 C ATOM 642 O CYS A 164 3.325 -8.034 3.421 1.00 0.00 O ATOM 643 CB CYS A 164 5.365 -6.866 5.184 1.00 0.00 C ATOM 644 SG CYS A 164 4.032 -5.809 5.765 1.00 0.00 S ATOM 0 H CYS A 164 5.191 -4.728 3.403 1.00 0.00 H new ATOM 0 HA CYS A 164 6.022 -7.567 3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.214 -7.892 5.518 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.321 -6.536 5.590 1.00 0.00 H new ATOM 0 HG CYS A 164 4.267 -4.580 5.411 1.00 0.00 H new ATOM 649 N GLN A 165 3.503 -6.101 2.272 1.00 0.00 N ATOM 650 CA GLN A 165 2.198 -6.116 1.628 1.00 0.00 C ATOM 651 C GLN A 165 1.036 -6.258 2.615 1.00 0.00 C ATOM 652 O GLN A 165 -0.035 -6.748 2.247 1.00 0.00 O ATOM 653 CB GLN A 165 2.158 -7.149 0.496 1.00 0.00 C ATOM 654 CG GLN A 165 3.081 -6.739 -0.658 1.00 0.00 C ATOM 655 CD GLN A 165 4.558 -6.792 -0.285 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.124 -7.870 -0.122 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.205 -5.637 -0.145 1.00 0.00 N ATOM 0 H GLN A 165 4.054 -5.280 2.021 1.00 0.00 H new ATOM 0 HA GLN A 165 2.053 -5.135 1.176 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.460 -8.124 0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.137 -7.252 0.130 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.903 -7.396 -1.510 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.828 -5.728 -0.977 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.711 -4.756 -0.286 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.194 -5.633 0.103 1.00 0.00 H new ATOM 666 N SER A 166 1.233 -5.829 3.864 1.00 0.00 N ATOM 667 CA SER A 166 0.183 -5.827 4.875 1.00 0.00 C ATOM 668 C SER A 166 -0.566 -4.490 4.885 1.00 0.00 C ATOM 669 O SER A 166 0.017 -3.463 5.217 1.00 0.00 O ATOM 670 CB SER A 166 0.829 -6.046 6.237 1.00 0.00 C ATOM 671 OG SER A 166 1.546 -7.264 6.232 1.00 0.00 O ATOM 0 H SER A 166 2.128 -5.473 4.199 1.00 0.00 H new ATOM 0 HA SER A 166 -0.531 -6.619 4.650 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.499 -5.219 6.470 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.065 -6.065 7.014 1.00 0.00 H new ATOM 0 HG SER A 166 2.497 -7.083 6.081 1.00 0.00 H new ATOM 677 N ILE A 167 -1.853 -4.502 4.524 1.00 0.00 N ATOM 678 CA ILE A 167 -2.726 -3.329 4.606 1.00 0.00 C ATOM 679 C ILE A 167 -2.942 -2.876 6.045 1.00 0.00 C ATOM 680 O ILE A 167 -3.331 -1.733 6.281 1.00 0.00 O ATOM 681 CB ILE A 167 -4.088 -3.652 3.988 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.745 -4.825 4.723 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.911 -3.977 2.510 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.839 -5.483 3.889 1.00 0.00 C ATOM 0 H ILE A 167 -2.321 -5.334 4.164 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.235 -2.523 4.060 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.741 -2.784 4.086 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.986 -5.566 4.974 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.169 -4.472 5.663 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.881 -4.207 2.069 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.474 -3.119 1.999 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.251 -4.838 2.403 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.277 -6.309 4.450 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.612 -4.750 3.660 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.411 -5.861 2.961 1.00 0.00 H new ATOM 696 N SER A 168 -2.690 -3.776 6.995 1.00 0.00 N ATOM 697 CA SER A 168 -2.761 -3.490 8.427 1.00 0.00 C ATOM 698 C SER A 168 -2.029 -2.194 8.748 1.00 0.00 C ATOM 699 O SER A 168 -2.546 -1.344 9.473 1.00 0.00 O ATOM 700 CB SER A 168 -2.215 -4.677 9.213 1.00 0.00 C ATOM 701 OG SER A 168 -2.268 -4.375 10.586 1.00 0.00 O ATOM 0 H SER A 168 -2.427 -4.739 6.788 1.00 0.00 H new ATOM 0 HA SER A 168 -3.800 -3.346 8.723 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.800 -5.572 9.001 1.00 0.00 H new ATOM 0 HB3 SER A 168 -1.189 -4.889 8.913 1.00 0.00 H new ATOM 0 HG SER A 168 -1.920 -5.133 11.101 1.00 0.00 H new ATOM 707 N HIS A 169 -0.811 -2.055 8.216 1.00 0.00 N ATOM 708 CA HIS A 169 0.041 -0.899 8.440 1.00 0.00 C ATOM 709 C HIS A 169 0.576 -0.386 7.101 1.00 0.00 C ATOM 710 O HIS A 169 0.045 -0.722 6.043 1.00 0.00 O ATOM 711 CB HIS A 169 1.180 -1.281 9.385 1.00 0.00 C ATOM 712 CG HIS A 169 1.988 -2.459 8.912 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.906 -3.747 9.384 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.944 -2.454 7.933 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.792 -4.495 8.696 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.460 -3.744 7.806 1.00 0.00 N ATOM 0 H HIS A 169 -0.389 -2.758 7.609 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.533 -0.097 8.904 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.842 -0.424 9.508 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.765 -1.507 10.367 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.249 -1.594 7.355 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.944 -5.554 8.841 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.194 -4.053 7.168 1.00 0.00 H new ATOM 724 N MET A 170 1.622 0.432 7.148 1.00 0.00 N ATOM 725 CA MET A 170 2.275 0.977 5.975 1.00 0.00 C ATOM 726 C MET A 170 3.759 0.670 6.076 1.00 0.00 C ATOM 727 O MET A 170 4.240 0.372 7.163 1.00 0.00 O ATOM 728 CB MET A 170 2.102 2.497 5.974 1.00 0.00 C ATOM 729 CG MET A 170 0.649 2.939 5.842 1.00 0.00 C ATOM 730 SD MET A 170 0.156 3.408 4.165 1.00 0.00 S ATOM 731 CE MET A 170 0.202 1.794 3.352 1.00 0.00 C ATOM 0 H MET A 170 2.045 0.738 8.024 1.00 0.00 H new ATOM 0 HA MET A 170 1.847 0.547 5.069 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.516 2.903 6.897 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.679 2.921 5.152 1.00 0.00 H new ATOM 0 HG2 MET A 170 0.004 2.130 6.184 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.478 3.785 6.507 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.412 1.822 2.452 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.230 1.551 3.083 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.184 1.034 4.031 1.00 0.00 H new ATOM 741 N VAL A 171 4.495 0.745 4.971 1.00 0.00 N ATOM 742 CA VAL A 171 5.943 0.645 5.039 1.00 0.00 C ATOM 743 C VAL A 171 6.467 1.729 5.962 1.00 0.00 C ATOM 744 O VAL A 171 7.558 1.618 6.512 1.00 0.00 O ATOM 745 CB VAL A 171 6.544 0.809 3.652 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.428 2.251 3.193 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.017 0.453 3.651 1.00 0.00 C ATOM 0 H VAL A 171 4.117 0.873 4.032 1.00 0.00 H new ATOM 0 HA VAL A 171 6.224 -0.335 5.425 1.00 0.00 H new ATOM 0 HB VAL A 171 5.996 0.144 2.985 1.00 0.00 H new ATOM 0 HG11 VAL A 171 6.863 2.352 2.199 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.377 2.539 3.161 1.00 0.00 H new ATOM 0 HG13 VAL A 171 6.961 2.898 3.889 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.421 0.579 2.647 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.550 1.107 4.341 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.141 -0.584 3.964 1.00 0.00 H new ATOM 757 N ALA A 172 5.661 2.782 6.129 1.00 0.00 N ATOM 758 CA ALA A 172 5.985 3.885 7.005 1.00 0.00 C ATOM 759 C ALA A 172 6.038 3.446 8.462 1.00 0.00 C ATOM 760 O ALA A 172 6.488 4.192 9.331 1.00 0.00 O ATOM 761 CB ALA A 172 4.929 4.967 6.825 1.00 0.00 C ATOM 0 H ALA A 172 4.764 2.883 5.653 1.00 0.00 H new ATOM 0 HA ALA A 172 6.972 4.266 6.745 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.156 5.809 7.479 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.925 5.303 5.788 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.949 4.564 7.079 1.00 0.00 H new ATOM 767 N SER A 173 5.569 2.224 8.713 1.00 0.00 N ATOM 768 CA SER A 173 5.473 1.649 10.043 1.00 0.00 C ATOM 769 C SER A 173 5.730 0.147 10.015 1.00 0.00 C ATOM 770 O SER A 173 5.428 -0.533 10.996 1.00 0.00 O ATOM 771 CB SER A 173 4.074 1.908 10.598 1.00 0.00 C ATOM 772 OG SER A 173 4.146 2.049 12.001 1.00 0.00 O ATOM 0 H SER A 173 5.240 1.598 7.978 1.00 0.00 H new ATOM 0 HA SER A 173 6.228 2.115 10.676 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.655 2.810 10.152 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.409 1.085 10.338 1.00 0.00 H new ATOM 0 HG SER A 173 3.249 2.217 12.359 1.00 0.00 H new ATOM 778 N CYS A 174 6.275 -0.383 8.907 1.00 0.00 N ATOM 779 CA CYS A 174 6.459 -1.829 8.793 1.00 0.00 C ATOM 780 C CYS A 174 7.205 -2.374 10.013 1.00 0.00 C ATOM 781 O CYS A 174 8.236 -1.820 10.404 1.00 0.00 O ATOM 782 CB CYS A 174 7.166 -2.195 7.486 1.00 0.00 C ATOM 783 SG CYS A 174 6.905 -3.961 7.155 1.00 0.00 S ATOM 0 H CYS A 174 6.587 0.157 8.100 1.00 0.00 H new ATOM 0 HA CYS A 174 5.476 -2.299 8.768 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.775 -1.595 6.664 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.232 -1.978 7.560 1.00 0.00 H new ATOM 0 HG CYS A 174 5.970 -4.102 6.263 1.00 0.00 H new ATOM 788 N PRO A 175 6.700 -3.448 10.627 1.00 0.00 N ATOM 789 CA PRO A 175 7.336 -4.057 11.778 1.00 0.00 C ATOM 790 C PRO A 175 8.618 -4.760 11.357 1.00 0.00 C ATOM 791 O PRO A 175 9.454 -5.085 12.196 1.00 0.00 O ATOM 792 CB PRO A 175 6.308 -5.053 12.310 1.00 0.00 C ATOM 793 CG PRO A 175 5.528 -5.454 11.061 1.00 0.00 C ATOM 794 CD PRO A 175 5.487 -4.156 10.264 1.00 0.00 C ATOM 0 HA PRO A 175 7.619 -3.328 12.537 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.786 -5.913 12.779 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.660 -4.600 13.061 1.00 0.00 H new ATOM 0 HG2 PRO A 175 6.026 -6.252 10.511 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.528 -5.812 11.305 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.452 -4.353 9.193 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.601 -3.571 10.510 1.00 0.00 H new ATOM 802 N LEU A 176 8.778 -4.999 10.053 1.00 0.00 N ATOM 803 CA LEU A 176 9.957 -5.670 9.547 1.00 0.00 C ATOM 804 C LEU A 176 11.083 -4.669 9.384 1.00 0.00 C ATOM 805 O LEU A 176 12.175 -4.895 9.898 1.00 0.00 O ATOM 806 CB LEU A 176 9.638 -6.290 8.185 1.00 0.00 C ATOM 807 CG LEU A 176 8.402 -7.186 8.235 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.241 -7.845 6.870 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.558 -8.263 9.302 1.00 0.00 C ATOM 0 H LEU A 176 8.102 -4.735 9.337 1.00 0.00 H new ATOM 0 HA LEU A 176 10.260 -6.448 10.248 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.480 -5.497 7.454 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.494 -6.873 7.843 1.00 0.00 H new ATOM 0 HG LEU A 176 7.526 -6.586 8.483 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.363 -8.492 6.879 1.00 0.00 H new ATOM 0 HD12 LEU A 176 8.117 -7.076 6.107 1.00 0.00 H new ATOM 0 HD13 LEU A 176 9.127 -8.439 6.646 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.666 -8.889 9.320 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.429 -8.878 9.074 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.691 -7.793 10.277 1.00 0.00 H new ATOM 821 N LYS A 177 10.834 -3.563 8.671 1.00 0.00 N ATOM 822 CA LYS A 177 11.899 -2.624 8.363 1.00 0.00 C ATOM 823 C LYS A 177 12.591 -2.129 9.623 1.00 0.00 C ATOM 824 O LYS A 177 13.725 -1.666 9.554 1.00 0.00 O ATOM 825 CB LYS A 177 11.374 -1.462 7.529 1.00 0.00 C ATOM 826 CG LYS A 177 10.652 -0.438 8.393 1.00 0.00 C ATOM 827 CD LYS A 177 10.427 0.857 7.609 1.00 0.00 C ATOM 828 CE LYS A 177 11.765 1.552 7.352 1.00 0.00 C ATOM 829 NZ LYS A 177 11.578 2.873 6.744 1.00 0.00 N ATOM 0 H LYS A 177 9.917 -3.306 8.305 1.00 0.00 H new ATOM 0 HA LYS A 177 12.645 -3.154 7.771 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.203 -0.982 7.009 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.694 -1.839 6.765 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.695 -0.842 8.723 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.237 -0.231 9.289 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.934 0.637 6.662 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.765 1.519 8.167 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.308 1.657 8.291 1.00 0.00 H new ATOM 0 HE3 LYS A 177 12.378 0.933 6.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.505 3.316 6.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.082 2.770 5.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 11.014 3.472 7.381 1.00 0.00 H new ATOM 843 N ALA A 178 11.910 -2.225 10.764 1.00 0.00 N ATOM 844 CA ALA A 178 12.435 -1.765 12.034 1.00 0.00 C ATOM 845 C ALA A 178 13.724 -2.490 12.422 1.00 0.00 C ATOM 846 O ALA A 178 14.453 -2.045 13.308 1.00 0.00 O ATOM 847 CB ALA A 178 11.376 -2.020 13.095 1.00 0.00 C ATOM 0 H ALA A 178 10.975 -2.627 10.826 1.00 0.00 H new ATOM 0 HA ALA A 178 12.673 -0.705 11.951 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.744 -1.683 14.064 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.468 -1.473 12.841 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.157 -3.087 13.141 1.00 0.00 H new ATOM 853 N GLN A 179 14.006 -3.611 11.754 1.00 0.00 N ATOM 854 CA GLN A 179 15.188 -4.424 11.977 1.00 0.00 C ATOM 855 C GLN A 179 15.759 -4.923 10.646 1.00 0.00 C ATOM 856 O GLN A 179 16.569 -5.846 10.623 1.00 0.00 O ATOM 857 CB GLN A 179 14.879 -5.545 12.986 1.00 0.00 C ATOM 858 CG GLN A 179 13.578 -6.313 12.735 1.00 0.00 C ATOM 859 CD GLN A 179 13.671 -7.390 11.657 1.00 0.00 C ATOM 860 OE1 GLN A 179 14.753 -7.857 11.307 1.00 0.00 O ATOM 861 NE2 GLN A 179 12.524 -7.800 11.119 1.00 0.00 N ATOM 0 H GLN A 179 13.397 -3.982 11.025 1.00 0.00 H new ATOM 0 HA GLN A 179 15.975 -3.819 12.427 1.00 0.00 H new ATOM 0 HB2 GLN A 179 15.707 -6.254 12.981 1.00 0.00 H new ATOM 0 HB3 GLN A 179 14.838 -5.111 13.985 1.00 0.00 H new ATOM 0 HG2 GLN A 179 13.261 -6.779 13.668 1.00 0.00 H new ATOM 0 HG3 GLN A 179 12.801 -5.602 12.453 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.641 -7.394 11.430 1.00 0.00 H new ATOM 0 HE22 GLN A 179 12.528 -8.520 10.396 1.00 0.00 H new ATOM 870 N GLN A 180 15.332 -4.310 9.540 1.00 0.00 N ATOM 871 CA GLN A 180 15.802 -4.666 8.206 1.00 0.00 C ATOM 872 C GLN A 180 16.374 -3.444 7.495 1.00 0.00 C ATOM 873 O GLN A 180 17.289 -3.572 6.681 1.00 0.00 O ATOM 874 CB GLN A 180 14.634 -5.183 7.368 1.00 0.00 C ATOM 875 CG GLN A 180 13.831 -6.299 8.029 1.00 0.00 C ATOM 876 CD GLN A 180 14.296 -7.677 7.568 1.00 0.00 C ATOM 877 OE1 GLN A 180 14.354 -7.945 6.371 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.630 -8.550 8.510 1.00 0.00 N ATOM 0 H GLN A 180 14.650 -3.552 9.548 1.00 0.00 H new ATOM 0 HA GLN A 180 16.572 -5.430 8.314 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.965 -4.352 7.147 1.00 0.00 H new ATOM 0 HB3 GLN A 180 15.019 -5.544 6.414 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.929 -6.225 9.112 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.774 -6.174 7.795 1.00 0.00 H new ATOM 0 HE21 GLN A 180 14.568 -8.288 9.494 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.949 -9.483 8.250 1.00 0.00 H new ATOM 887 N GLY A 181 15.839 -2.260 7.801 1.00 0.00 N ATOM 888 CA GLY A 181 16.252 -1.020 7.164 1.00 0.00 C ATOM 889 C GLY A 181 15.473 0.159 7.744 1.00 0.00 C ATOM 890 O GLY A 181 14.667 0.768 7.044 1.00 0.00 O ATOM 0 H GLY A 181 15.106 -2.140 8.500 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.321 -0.866 7.311 1.00 0.00 H new ATOM 0 HA3 GLY A 181 16.084 -1.082 6.089 1.00 0.00 H new