USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 412 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 39 CYS SG : rot -152:sc= -0.356 USER MOD Set 1.2: A 42 CYS SG : rot 35:sc= 0.878 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -4.17 F(o=-9!,f=-8.2) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -4.58 K(o=-8.2,f=-11!) USER MOD Set 2.1: A 38 HIS :FLIP no HE2:sc= -1.05 F(o=-0.39,f=0.25) USER MOD Set 2.2: A 47 SER OG : rot 17:sc= 1.3 USER MOD Set 3.1: A 24 CYS SG : rot 152:sc= 0.654 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= -0.193 F(o=-11!,f=-3.5) USER MOD Set 3.3: A 27 CYS SG : rot -37:sc= -1.2 USER MOD Set 3.4: A 51 CYS SG : rot -121:sc= -1.3 USER MOD Set 3.5: A 54 CYS SG : rot -112:sc= -1.49! USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0.501 K(o=0.5,f=-2.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -2.79 K(o=-2.8,f=-4.7!) USER MOD Single : A 40 GLN : amide:sc= -0.678 K(o=-0.68,f=-1.6) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -96:sc= 1.03 USER MOD Single : A 57 CYS SG : rot 160:sc= -1.1 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.766 K(o=-0.77,f=-1.4!) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.813 8.010 7.556 1.00 0.00 N ATOM 214 CA GLN A 18 7.768 6.745 8.280 1.00 0.00 C ATOM 215 C GLN A 18 6.347 6.428 8.732 1.00 0.00 C ATOM 216 O GLN A 18 5.871 6.958 9.737 1.00 0.00 O ATOM 217 CB GLN A 18 8.702 6.793 9.490 1.00 0.00 C ATOM 218 CG GLN A 18 8.678 8.123 10.226 1.00 0.00 C ATOM 219 CD GLN A 18 9.045 7.986 11.691 1.00 0.00 C ATOM 220 OE1 GLN A 18 8.290 7.418 12.481 1.00 0.00 O ATOM 221 NE2 GLN A 18 10.209 8.507 12.061 1.00 0.00 N ATOM 0 HA GLN A 18 8.100 5.956 7.605 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.426 5.999 10.183 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.721 6.588 9.160 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.371 8.813 9.745 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.683 8.561 10.144 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.803 8.969 11.372 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.509 8.445 13.034 1.00 0.00 H new ATOM 230 N HIS A 19 5.673 5.560 7.984 1.00 0.00 N ATOM 231 CA HIS A 19 4.305 5.172 8.309 1.00 0.00 C ATOM 232 C HIS A 19 4.285 4.138 9.431 1.00 0.00 C ATOM 233 O HIS A 19 4.752 3.012 9.260 1.00 0.00 O ATOM 234 CB HIS A 19 3.604 4.611 7.071 1.00 0.00 C ATOM 235 CG HIS A 19 3.686 5.511 5.877 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.724 6.453 5.577 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.624 5.611 4.906 1.00 0.00 C ATOM 238 CE1 HIS A 19 3.066 7.092 4.472 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.215 6.600 4.045 1.00 0.00 N ATOM 0 H HIS A 19 6.052 5.112 7.149 1.00 0.00 H new ATOM 0 HA HIS A 19 3.773 6.061 8.648 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.045 3.646 6.820 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.556 4.430 7.308 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.526 5.023 4.824 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.502 7.882 3.999 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.717 6.905 3.211 1.00 0.00 H new ATOM 247 N VAL A 20 3.743 4.530 10.580 1.00 0.00 N ATOM 248 CA VAL A 20 3.662 3.638 11.730 1.00 0.00 C ATOM 249 C VAL A 20 2.328 2.899 11.761 1.00 0.00 C ATOM 250 O VAL A 20 1.281 3.477 11.473 1.00 0.00 O ATOM 251 CB VAL A 20 3.840 4.408 13.052 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.716 3.467 14.240 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.179 5.130 13.071 1.00 0.00 C ATOM 0 H VAL A 20 3.354 5.459 10.739 1.00 0.00 H new ATOM 0 HA VAL A 20 4.472 2.916 11.627 1.00 0.00 H new ATOM 0 HB VAL A 20 3.049 5.154 13.127 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.845 4.030 15.165 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.731 3.000 14.233 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.483 2.696 14.175 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.288 5.669 14.012 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.986 4.403 12.973 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.224 5.836 12.241 1.00 0.00 H new ATOM 263 N GLY A 21 2.375 1.618 12.112 1.00 0.00 N ATOM 264 CA GLY A 21 1.164 0.821 12.174 1.00 0.00 C ATOM 265 C GLY A 21 0.903 0.061 10.889 1.00 0.00 C ATOM 266 O GLY A 21 0.344 -1.036 10.911 1.00 0.00 O ATOM 0 H GLY A 21 3.230 1.118 12.355 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.240 0.115 13.001 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.315 1.471 12.387 1.00 0.00 H new ATOM 270 N PHE A 22 1.308 0.644 9.766 1.00 0.00 N ATOM 271 CA PHE A 22 1.113 0.016 8.465 1.00 0.00 C ATOM 272 C PHE A 22 2.318 -0.840 8.088 1.00 0.00 C ATOM 273 O PHE A 22 3.450 -0.357 8.049 1.00 0.00 O ATOM 274 CB PHE A 22 0.873 1.080 7.391 1.00 0.00 C ATOM 275 CG PHE A 22 -0.216 2.052 7.745 1.00 0.00 C ATOM 276 CD1 PHE A 22 -1.547 1.724 7.547 1.00 0.00 C ATOM 277 CD2 PHE A 22 0.093 3.295 8.273 1.00 0.00 C ATOM 278 CE1 PHE A 22 -2.552 2.617 7.872 1.00 0.00 C ATOM 279 CE2 PHE A 22 -0.907 4.192 8.600 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.231 3.853 8.398 1.00 0.00 C ATOM 0 H PHE A 22 1.774 1.551 9.731 1.00 0.00 H new ATOM 0 HA PHE A 22 0.237 -0.629 8.529 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.799 1.630 7.222 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.619 0.587 6.453 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.803 0.760 7.134 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.126 3.566 8.431 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.586 2.348 7.715 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.653 5.157 9.013 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.013 4.553 8.651 1.00 0.00 H new ATOM 290 N LYS A 23 2.068 -2.115 7.810 1.00 0.00 N ATOM 291 CA LYS A 23 3.131 -3.040 7.435 1.00 0.00 C ATOM 292 C LYS A 23 2.917 -3.570 6.021 1.00 0.00 C ATOM 293 O LYS A 23 1.782 -3.754 5.581 1.00 0.00 O ATOM 294 CB LYS A 23 3.192 -4.207 8.424 1.00 0.00 C ATOM 295 CG LYS A 23 4.207 -5.271 8.047 1.00 0.00 C ATOM 296 CD LYS A 23 3.769 -6.650 8.513 1.00 0.00 C ATOM 297 CE LYS A 23 4.952 -7.598 8.637 1.00 0.00 C ATOM 298 NZ LYS A 23 5.538 -7.578 10.006 1.00 0.00 N ATOM 0 H LYS A 23 1.137 -2.532 7.837 1.00 0.00 H new ATOM 0 HA LYS A 23 4.076 -2.498 7.462 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.434 -3.821 9.414 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.206 -4.666 8.493 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.344 -5.278 6.966 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.173 -5.026 8.489 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.265 -6.567 9.476 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.045 -7.060 7.809 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.632 -8.611 8.394 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.716 -7.322 7.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.341 -8.237 10.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.866 -6.617 10.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.816 -7.866 10.697 1.00 0.00 H new ATOM 312 N CYS A 24 4.015 -3.815 5.314 1.00 0.00 N ATOM 313 CA CYS A 24 3.949 -4.324 3.949 1.00 0.00 C ATOM 314 C CYS A 24 3.475 -5.775 3.933 1.00 0.00 C ATOM 315 O CYS A 24 3.905 -6.588 4.752 1.00 0.00 O ATOM 316 CB CYS A 24 5.317 -4.215 3.275 1.00 0.00 C ATOM 317 SG CYS A 24 5.323 -4.708 1.521 1.00 0.00 S ATOM 0 H CYS A 24 4.962 -3.669 5.664 1.00 0.00 H new ATOM 0 HA CYS A 24 3.231 -3.719 3.396 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.668 -3.186 3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.029 -4.837 3.819 1.00 0.00 H new ATOM 0 HG CYS A 24 6.258 -4.060 0.891 1.00 0.00 H new ATOM 322 N ASP A 25 2.589 -6.092 2.996 1.00 0.00 N ATOM 323 CA ASP A 25 2.058 -7.444 2.871 1.00 0.00 C ATOM 324 C ASP A 25 2.939 -8.292 1.959 1.00 0.00 C ATOM 325 O ASP A 25 2.853 -9.519 1.962 1.00 0.00 O ATOM 326 CB ASP A 25 0.629 -7.406 2.329 1.00 0.00 C ATOM 327 CG ASP A 25 -0.396 -7.149 3.416 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.652 -5.966 3.723 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.943 -8.131 3.959 1.00 0.00 O ATOM 0 H ASP A 25 2.223 -5.431 2.311 1.00 0.00 H new ATOM 0 HA ASP A 25 2.050 -7.897 3.862 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.552 -6.628 1.570 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.404 -8.353 1.838 1.00 0.00 H new ATOM 334 N ASN A 26 3.785 -7.628 1.177 1.00 0.00 N ATOM 335 CA ASN A 26 4.681 -8.321 0.258 1.00 0.00 C ATOM 336 C ASN A 26 5.866 -8.924 1.005 1.00 0.00 C ATOM 337 O ASN A 26 6.003 -10.145 1.092 1.00 0.00 O ATOM 338 CB ASN A 26 5.179 -7.359 -0.822 1.00 0.00 C ATOM 339 CG ASN A 26 6.076 -8.043 -1.836 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.330 -8.267 -1.460 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.646 -8.366 -2.943 1.00 0.00 N flip ATOM 0 H ASN A 26 3.869 -6.612 1.162 1.00 0.00 H new ATOM 0 HA ASN A 26 4.124 -9.130 -0.214 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.324 -6.919 -1.335 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.724 -6.540 -0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.675 -8.174 -3.189 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.261 -8.826 -3.615 1.00 0.00 H new ATOM 348 N CYS A 27 6.721 -8.060 1.543 1.00 0.00 N ATOM 349 CA CYS A 27 7.896 -8.506 2.282 1.00 0.00 C ATOM 350 C CYS A 27 7.607 -8.562 3.780 1.00 0.00 C ATOM 351 O CYS A 27 7.883 -9.563 4.439 1.00 0.00 O ATOM 352 CB CYS A 27 9.078 -7.572 2.014 1.00 0.00 C ATOM 353 SG CYS A 27 8.737 -5.819 2.374 1.00 0.00 S ATOM 0 H CYS A 27 6.622 -7.047 1.481 1.00 0.00 H new ATOM 0 HA CYS A 27 8.150 -9.509 1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 27 9.927 -7.897 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.372 -7.667 0.969 1.00 0.00 H new ATOM 0 HG CYS A 27 7.514 -5.536 2.035 1.00 0.00 H new ATOM 358 N GLY A 28 7.048 -7.478 4.310 1.00 0.00 N ATOM 359 CA GLY A 28 6.731 -7.423 5.725 1.00 0.00 C ATOM 360 C GLY A 28 7.500 -6.338 6.450 1.00 0.00 C ATOM 361 O GLY A 28 7.773 -6.454 7.646 1.00 0.00 O ATOM 0 H GLY A 28 6.809 -6.637 3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.662 -7.250 5.848 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.953 -8.388 6.181 1.00 0.00 H new ATOM 365 N ILE A 29 7.852 -5.280 5.727 1.00 0.00 N ATOM 366 CA ILE A 29 8.596 -4.170 6.310 1.00 0.00 C ATOM 367 C ILE A 29 7.682 -3.268 7.133 1.00 0.00 C ATOM 368 O ILE A 29 6.683 -2.756 6.630 1.00 0.00 O ATOM 369 CB ILE A 29 9.289 -3.326 5.225 1.00 0.00 C ATOM 370 CG1 ILE A 29 9.967 -2.106 5.852 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.285 -2.894 4.167 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.160 -1.607 5.067 1.00 0.00 C ATOM 0 H ILE A 29 7.634 -5.168 4.737 1.00 0.00 H new ATOM 0 HA ILE A 29 9.355 -4.605 6.960 1.00 0.00 H new ATOM 0 HB ILE A 29 10.053 -3.937 4.745 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.238 -1.301 5.940 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.287 -2.358 6.863 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.791 -2.298 3.407 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.844 -3.776 3.702 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.500 -2.298 4.632 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.590 -0.741 5.570 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.908 -2.397 5.001 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.842 -1.323 4.064 1.00 0.00 H new ATOM 384 N GLU A 30 8.033 -3.078 8.401 1.00 0.00 N ATOM 385 CA GLU A 30 7.244 -2.237 9.293 1.00 0.00 C ATOM 386 C GLU A 30 8.124 -1.617 10.375 1.00 0.00 C ATOM 387 O GLU A 30 8.941 -2.287 11.006 1.00 0.00 O ATOM 388 CB GLU A 30 6.121 -3.052 9.939 1.00 0.00 C ATOM 389 CG GLU A 30 5.530 -2.400 11.177 1.00 0.00 C ATOM 390 CD GLU A 30 4.669 -3.352 11.984 1.00 0.00 C ATOM 391 OE1 GLU A 30 5.063 -4.528 12.129 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.602 -2.922 12.468 1.00 0.00 O ATOM 0 H GLU A 30 8.858 -3.495 8.833 1.00 0.00 H new ATOM 0 HA GLU A 30 6.806 -1.434 8.700 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.328 -3.207 9.207 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.505 -4.037 10.206 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.337 -2.025 11.806 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.932 -1.539 10.879 1.00 0.00 H new ATOM 399 N PRO A 31 7.953 -0.305 10.596 1.00 0.00 N ATOM 400 CA PRO A 31 6.983 0.504 9.851 1.00 0.00 C ATOM 401 C PRO A 31 7.390 0.702 8.395 1.00 0.00 C ATOM 402 O PRO A 31 8.555 0.524 8.037 1.00 0.00 O ATOM 403 CB PRO A 31 6.991 1.841 10.595 1.00 0.00 C ATOM 404 CG PRO A 31 8.332 1.908 11.241 1.00 0.00 C ATOM 405 CD PRO A 31 8.694 0.491 11.589 1.00 0.00 C ATOM 0 HA PRO A 31 6.003 0.029 9.810 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.839 2.676 9.911 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.192 1.887 11.335 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.069 2.345 10.567 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.305 2.534 12.133 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.768 0.322 11.518 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.398 0.239 12.607 1.00 0.00 H new ATOM 413 N ILE A 32 6.424 1.070 7.560 1.00 0.00 N ATOM 414 CA ILE A 32 6.683 1.293 6.143 1.00 0.00 C ATOM 415 C ILE A 32 7.257 2.685 5.902 1.00 0.00 C ATOM 416 O ILE A 32 6.637 3.690 6.246 1.00 0.00 O ATOM 417 CB ILE A 32 5.403 1.125 5.304 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.936 -0.331 5.330 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.644 1.585 3.873 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.563 -0.537 4.731 1.00 0.00 C ATOM 0 H ILE A 32 5.455 1.220 7.840 1.00 0.00 H new ATOM 0 HA ILE A 32 7.411 0.544 5.833 1.00 0.00 H new ATOM 0 HB ILE A 32 4.618 1.745 5.738 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.656 -0.944 4.788 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.930 -0.684 6.361 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.730 1.460 3.292 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.934 2.636 3.873 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.441 0.989 3.428 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.298 -1.593 4.784 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.832 0.049 5.287 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.569 -0.216 3.689 1.00 0.00 H new ATOM 432 N GLN A 33 8.445 2.734 5.307 1.00 0.00 N ATOM 433 CA GLN A 33 9.102 4.003 5.019 1.00 0.00 C ATOM 434 C GLN A 33 8.848 4.433 3.578 1.00 0.00 C ATOM 435 O GLN A 33 8.650 3.598 2.696 1.00 0.00 O ATOM 436 CB GLN A 33 10.607 3.892 5.273 1.00 0.00 C ATOM 437 CG GLN A 33 10.973 3.841 6.747 1.00 0.00 C ATOM 438 CD GLN A 33 10.388 2.633 7.452 1.00 0.00 C ATOM 439 OE1 GLN A 33 9.642 2.768 8.423 1.00 0.00 O ATOM 440 NE2 GLN A 33 10.723 1.444 6.967 1.00 0.00 N ATOM 0 H GLN A 33 8.971 1.910 5.015 1.00 0.00 H new ATOM 0 HA GLN A 33 8.683 4.759 5.684 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.985 2.995 4.782 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.109 4.743 4.812 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.058 3.825 6.848 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.620 4.749 7.237 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.344 1.379 6.161 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.359 0.595 7.401 1.00 0.00 H new ATOM 449 N GLY A 34 8.855 5.742 3.346 1.00 0.00 N ATOM 450 CA GLY A 34 8.623 6.260 2.010 1.00 0.00 C ATOM 451 C GLY A 34 7.148 6.355 1.673 1.00 0.00 C ATOM 452 O GLY A 34 6.380 6.997 2.390 1.00 0.00 O ATOM 0 H GLY A 34 9.017 6.453 4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.077 7.247 1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.118 5.616 1.283 1.00 0.00 H new ATOM 456 N VAL A 35 6.750 5.717 0.577 1.00 0.00 N ATOM 457 CA VAL A 35 5.358 5.733 0.146 1.00 0.00 C ATOM 458 C VAL A 35 4.684 4.392 0.414 1.00 0.00 C ATOM 459 O VAL A 35 5.243 3.335 0.120 1.00 0.00 O ATOM 460 CB VAL A 35 5.238 6.065 -1.354 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.788 5.984 -1.805 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.820 7.440 -1.643 1.00 0.00 C ATOM 0 H VAL A 35 7.373 5.182 -0.029 1.00 0.00 H new ATOM 0 HA VAL A 35 4.857 6.510 0.724 1.00 0.00 H new ATOM 0 HB VAL A 35 5.810 5.328 -1.918 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.723 6.222 -2.867 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.410 4.976 -1.635 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.190 6.696 -1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.727 7.658 -2.707 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.278 8.192 -1.070 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.872 7.456 -1.360 1.00 0.00 H new ATOM 472 N ARG A 36 3.479 4.443 0.973 1.00 0.00 N ATOM 473 CA ARG A 36 2.729 3.232 1.282 1.00 0.00 C ATOM 474 C ARG A 36 1.663 2.968 0.222 1.00 0.00 C ATOM 475 O ARG A 36 0.581 3.554 0.257 1.00 0.00 O ATOM 476 CB ARG A 36 2.075 3.348 2.660 1.00 0.00 C ATOM 477 CG ARG A 36 0.926 2.377 2.874 1.00 0.00 C ATOM 478 CD ARG A 36 0.609 2.205 4.351 1.00 0.00 C ATOM 479 NE ARG A 36 0.098 3.436 4.948 1.00 0.00 N ATOM 480 CZ ARG A 36 -1.177 3.806 4.893 1.00 0.00 C ATOM 481 NH1 ARG A 36 -2.065 3.042 4.272 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.565 4.940 5.460 1.00 0.00 N ATOM 0 H ARG A 36 3.002 5.310 1.221 1.00 0.00 H new ATOM 0 HA ARG A 36 3.427 2.395 1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.831 3.178 3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.709 4.366 2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.041 2.738 2.351 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.180 1.410 2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.127 1.410 4.474 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.509 1.891 4.881 1.00 0.00 H new ATOM 0 HE ARG A 36 0.756 4.045 5.434 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.770 2.169 3.836 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.043 3.328 4.231 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.884 5.530 5.939 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.544 5.223 5.417 1.00 0.00 H new ATOM 496 N TRP A 37 1.976 2.084 -0.718 1.00 0.00 N ATOM 497 CA TRP A 37 1.045 1.743 -1.788 1.00 0.00 C ATOM 498 C TRP A 37 -0.161 0.988 -1.240 1.00 0.00 C ATOM 499 O TRP A 37 -0.110 -0.228 -1.050 1.00 0.00 O ATOM 500 CB TRP A 37 1.748 0.902 -2.854 1.00 0.00 C ATOM 501 CG TRP A 37 2.728 1.684 -3.677 1.00 0.00 C ATOM 502 CD1 TRP A 37 4.059 1.854 -3.423 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.452 2.401 -4.885 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.627 2.635 -4.401 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.663 2.982 -5.309 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.302 2.607 -5.651 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.753 3.756 -6.464 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.392 3.375 -6.796 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.610 3.942 -7.194 1.00 0.00 C ATOM 0 H TRP A 37 2.867 1.590 -0.761 1.00 0.00 H new ATOM 0 HA TRP A 37 0.694 2.671 -2.240 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.269 0.076 -2.370 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.999 0.464 -3.513 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.587 1.436 -2.579 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.608 2.911 -4.443 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.359 2.173 -5.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.691 4.194 -6.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.508 3.541 -7.394 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.648 4.537 -8.094 1.00 0.00 H new ATOM 520 N HIS A 38 -1.244 1.715 -0.988 1.00 0.00 N ATOM 521 CA HIS A 38 -2.464 1.112 -0.463 1.00 0.00 C ATOM 522 C HIS A 38 -3.392 0.686 -1.597 1.00 0.00 C ATOM 523 O HIS A 38 -3.761 1.495 -2.448 1.00 0.00 O ATOM 524 CB HIS A 38 -3.187 2.094 0.461 1.00 0.00 C ATOM 525 CG HIS A 38 -4.669 1.887 0.513 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.685 2.632 0.020 1.00 0.00 N flip ATOM 527 CD2 HIS A 38 -5.256 0.804 1.134 1.00 0.00 C flip ATOM 528 CE1 HIS A 38 -6.856 1.992 0.346 1.00 0.00 C flip ATOM 529 NE2 HIS A 38 -6.569 0.891 1.018 1.00 0.00 N flip ATOM 0 H HIS A 38 -1.302 2.722 -1.139 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.185 0.226 0.107 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.780 2.000 1.468 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.982 3.111 0.128 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -5.598 3.507 -0.498 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.725 0.009 1.637 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.849 2.333 0.094 1.00 0.00 H new ATOM 537 N CYS A 39 -3.764 -0.590 -1.602 1.00 0.00 N ATOM 538 CA CYS A 39 -4.647 -1.125 -2.631 1.00 0.00 C ATOM 539 C CYS A 39 -5.992 -0.405 -2.622 1.00 0.00 C ATOM 540 O CYS A 39 -6.527 -0.083 -1.561 1.00 0.00 O ATOM 541 CB CYS A 39 -4.858 -2.626 -2.422 1.00 0.00 C ATOM 542 SG CYS A 39 -5.642 -3.470 -3.832 1.00 0.00 S ATOM 0 H CYS A 39 -3.467 -1.273 -0.905 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.175 -0.963 -3.600 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.894 -3.093 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.474 -2.775 -1.535 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.301 -4.506 -3.406 1.00 0.00 H new ATOM 547 N GLN A 40 -6.533 -0.157 -3.811 1.00 0.00 N ATOM 548 CA GLN A 40 -7.815 0.525 -3.939 1.00 0.00 C ATOM 549 C GLN A 40 -8.942 -0.475 -4.177 1.00 0.00 C ATOM 550 O GLN A 40 -10.062 -0.287 -3.702 1.00 0.00 O ATOM 551 CB GLN A 40 -7.766 1.538 -5.084 1.00 0.00 C ATOM 552 CG GLN A 40 -6.444 2.282 -5.182 1.00 0.00 C ATOM 553 CD GLN A 40 -6.528 3.507 -6.071 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.603 3.868 -6.550 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.391 4.155 -6.295 1.00 0.00 N ATOM 0 H GLN A 40 -6.103 -0.418 -4.698 1.00 0.00 H new ATOM 0 HA GLN A 40 -8.012 1.052 -3.006 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.952 1.020 -6.025 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.571 2.261 -4.953 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.126 2.583 -4.184 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.680 1.608 -5.570 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.523 3.820 -5.878 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.386 4.987 -6.884 1.00 0.00 H new ATOM 564 N ASP A 41 -8.638 -1.537 -4.914 1.00 0.00 N ATOM 565 CA ASP A 41 -9.625 -2.567 -5.215 1.00 0.00 C ATOM 566 C ASP A 41 -10.078 -3.273 -3.941 1.00 0.00 C ATOM 567 O ASP A 41 -11.272 -3.339 -3.646 1.00 0.00 O ATOM 568 CB ASP A 41 -9.047 -3.586 -6.199 1.00 0.00 C ATOM 569 CG ASP A 41 -9.299 -3.202 -7.644 1.00 0.00 C ATOM 570 OD1 ASP A 41 -9.159 -2.006 -7.973 1.00 0.00 O ATOM 571 OD2 ASP A 41 -9.638 -4.098 -8.446 1.00 0.00 O ATOM 0 H ASP A 41 -7.715 -1.707 -5.314 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.490 -2.085 -5.670 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.974 -3.679 -6.033 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.486 -4.564 -6.004 1.00 0.00 H new ATOM 576 N CYS A 42 -9.118 -3.801 -3.189 1.00 0.00 N ATOM 577 CA CYS A 42 -9.418 -4.504 -1.947 1.00 0.00 C ATOM 578 C CYS A 42 -10.410 -3.712 -1.100 1.00 0.00 C ATOM 579 O CYS A 42 -10.466 -2.483 -1.151 1.00 0.00 O ATOM 580 CB CYS A 42 -8.133 -4.749 -1.153 1.00 0.00 C ATOM 581 SG CYS A 42 -7.112 -6.114 -1.794 1.00 0.00 S ATOM 0 H CYS A 42 -8.125 -3.755 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.869 -5.463 -2.201 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.539 -3.835 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.394 -4.961 -0.116 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.203 -6.153 -3.090 1.00 0.00 H new ATOM 586 N PRO A 43 -11.211 -4.431 -0.300 1.00 0.00 N ATOM 587 CA PRO A 43 -12.214 -3.818 0.575 1.00 0.00 C ATOM 588 C PRO A 43 -11.583 -3.051 1.732 1.00 0.00 C ATOM 589 O PRO A 43 -10.382 -3.140 1.985 1.00 0.00 O ATOM 590 CB PRO A 43 -13.010 -5.016 1.097 1.00 0.00 C ATOM 591 CG PRO A 43 -12.065 -6.165 1.012 1.00 0.00 C ATOM 592 CD PRO A 43 -11.198 -5.900 -0.188 1.00 0.00 C ATOM 0 HA PRO A 43 -12.822 -3.084 0.046 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.344 -4.853 2.122 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.902 -5.191 0.495 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.464 -6.244 1.918 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.604 -7.106 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.188 -6.283 -0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.596 -6.375 -1.085 1.00 0.00 H new ATOM 600 N PRO A 44 -12.411 -2.281 2.454 1.00 0.00 N ATOM 601 CA PRO A 44 -11.956 -1.485 3.597 1.00 0.00 C ATOM 602 C PRO A 44 -11.566 -2.353 4.789 1.00 0.00 C ATOM 603 O PRO A 44 -10.959 -1.872 5.745 1.00 0.00 O ATOM 604 CB PRO A 44 -13.175 -0.624 3.938 1.00 0.00 C ATOM 605 CG PRO A 44 -14.341 -1.401 3.432 1.00 0.00 C ATOM 606 CD PRO A 44 -13.855 -2.127 2.209 1.00 0.00 C ATOM 0 HA PRO A 44 -11.062 -0.907 3.362 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.250 -0.452 5.012 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -13.114 0.354 3.461 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.699 -2.102 4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.174 -0.741 3.189 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.348 -3.092 2.092 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -14.050 -1.558 1.300 1.00 0.00 H new ATOM 614 N GLU A 45 -11.921 -3.632 4.725 1.00 0.00 N ATOM 615 CA GLU A 45 -11.608 -4.566 5.800 1.00 0.00 C ATOM 616 C GLU A 45 -10.406 -5.433 5.435 1.00 0.00 C ATOM 617 O GLU A 45 -9.721 -5.962 6.310 1.00 0.00 O ATOM 618 CB GLU A 45 -12.817 -5.453 6.103 1.00 0.00 C ATOM 619 CG GLU A 45 -14.054 -4.674 6.519 1.00 0.00 C ATOM 620 CD GLU A 45 -14.046 -4.309 7.991 1.00 0.00 C ATOM 621 OE1 GLU A 45 -13.002 -3.825 8.476 1.00 0.00 O ATOM 622 OE2 GLU A 45 -15.083 -4.508 8.658 1.00 0.00 O ATOM 0 H GLU A 45 -12.425 -4.045 3.941 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.360 -3.987 6.689 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -13.052 -6.047 5.220 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.554 -6.152 6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.123 -3.764 5.923 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.942 -5.266 6.300 1.00 0.00 H new ATOM 629 N MET A 46 -10.157 -5.573 4.138 1.00 0.00 N ATOM 630 CA MET A 46 -9.038 -6.375 3.657 1.00 0.00 C ATOM 631 C MET A 46 -8.030 -5.508 2.909 1.00 0.00 C ATOM 632 O MET A 46 -7.280 -6.000 2.066 1.00 0.00 O ATOM 633 CB MET A 46 -9.541 -7.495 2.744 1.00 0.00 C ATOM 634 CG MET A 46 -8.592 -8.680 2.657 1.00 0.00 C ATOM 635 SD MET A 46 -8.441 -9.566 4.219 1.00 0.00 S ATOM 636 CE MET A 46 -7.558 -11.033 3.693 1.00 0.00 C ATOM 0 H MET A 46 -10.715 -5.142 3.401 1.00 0.00 H new ATOM 0 HA MET A 46 -8.541 -6.816 4.521 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.509 -7.841 3.106 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.700 -7.093 1.743 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.944 -9.367 1.887 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.608 -8.330 2.346 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.389 -11.683 4.551 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.148 -11.564 2.946 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.599 -10.745 3.261 1.00 0.00 H new ATOM 646 N SER A 47 -8.017 -4.217 3.224 1.00 0.00 N ATOM 647 CA SER A 47 -7.104 -3.281 2.579 1.00 0.00 C ATOM 648 C SER A 47 -5.654 -3.720 2.768 1.00 0.00 C ATOM 649 O SER A 47 -5.226 -4.023 3.882 1.00 0.00 O ATOM 650 CB SER A 47 -7.300 -1.873 3.143 1.00 0.00 C ATOM 651 OG SER A 47 -8.584 -1.369 2.819 1.00 0.00 O ATOM 0 H SER A 47 -8.629 -3.795 3.923 1.00 0.00 H new ATOM 0 HA SER A 47 -7.327 -3.271 1.512 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.175 -1.891 4.226 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.534 -1.208 2.745 1.00 0.00 H new ATOM 0 HG SER A 47 -9.164 -2.108 2.540 1.00 0.00 H new ATOM 657 N LEU A 48 -4.905 -3.750 1.672 1.00 0.00 N ATOM 658 CA LEU A 48 -3.503 -4.151 1.715 1.00 0.00 C ATOM 659 C LEU A 48 -2.586 -2.936 1.616 1.00 0.00 C ATOM 660 O LEU A 48 -3.016 -1.851 1.227 1.00 0.00 O ATOM 661 CB LEU A 48 -3.196 -5.129 0.580 1.00 0.00 C ATOM 662 CG LEU A 48 -3.691 -6.563 0.777 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.010 -7.502 -0.206 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.448 -7.018 2.209 1.00 0.00 C ATOM 0 H LEU A 48 -5.244 -3.502 0.743 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.321 -4.644 2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.634 -4.738 -0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.116 -5.156 0.432 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.764 -6.587 0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.374 -8.518 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.235 -7.187 -1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.932 -7.475 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.806 -8.040 2.332 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.381 -6.979 2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.983 -6.361 2.895 1.00 0.00 H new ATOM 676 N ASP A 49 -1.319 -3.127 1.969 1.00 0.00 N ATOM 677 CA ASP A 49 -0.340 -2.048 1.917 1.00 0.00 C ATOM 678 C ASP A 49 1.009 -2.562 1.423 1.00 0.00 C ATOM 679 O ASP A 49 1.550 -3.529 1.958 1.00 0.00 O ATOM 680 CB ASP A 49 -0.181 -1.408 3.297 1.00 0.00 C ATOM 681 CG ASP A 49 -0.418 -2.394 4.424 1.00 0.00 C ATOM 682 OD1 ASP A 49 -0.291 -3.613 4.182 1.00 0.00 O ATOM 683 OD2 ASP A 49 -0.728 -1.947 5.548 1.00 0.00 O ATOM 0 H ASP A 49 -0.946 -4.019 2.294 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.701 -1.296 1.216 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.822 -0.992 3.388 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.881 -0.578 3.392 1.00 0.00 H new ATOM 688 N PHE A 50 1.546 -1.907 0.398 1.00 0.00 N ATOM 689 CA PHE A 50 2.830 -2.299 -0.170 1.00 0.00 C ATOM 690 C PHE A 50 3.831 -1.149 -0.097 1.00 0.00 C ATOM 691 O PHE A 50 3.517 -0.014 -0.456 1.00 0.00 O ATOM 692 CB PHE A 50 2.654 -2.745 -1.624 1.00 0.00 C ATOM 693 CG PHE A 50 1.637 -3.836 -1.797 1.00 0.00 C ATOM 694 CD1 PHE A 50 1.992 -5.165 -1.625 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.327 -3.534 -2.131 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.058 -6.171 -1.785 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.611 -4.536 -2.291 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.245 -5.857 -2.117 1.00 0.00 C ATOM 0 H PHE A 50 1.112 -1.103 -0.055 1.00 0.00 H new ATOM 0 HA PHE A 50 3.218 -3.133 0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.359 -1.886 -2.226 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.614 -3.090 -2.009 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.009 -5.417 -1.363 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.035 -2.503 -2.268 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.347 -7.203 -1.650 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.629 -4.287 -2.552 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.976 -6.642 -2.240 1.00 0.00 H new ATOM 708 N CYS A 51 5.036 -1.451 0.373 1.00 0.00 N ATOM 709 CA CYS A 51 6.084 -0.445 0.496 1.00 0.00 C ATOM 710 C CYS A 51 6.645 -0.074 -0.874 1.00 0.00 C ATOM 711 O CYS A 51 6.751 -0.920 -1.763 1.00 0.00 O ATOM 712 CB CYS A 51 7.208 -0.957 1.398 1.00 0.00 C ATOM 713 SG CYS A 51 8.105 -2.394 0.727 1.00 0.00 S ATOM 0 H CYS A 51 5.311 -2.385 0.675 1.00 0.00 H new ATOM 0 HA CYS A 51 5.646 0.447 0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.918 -0.148 1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.788 -1.225 2.367 1.00 0.00 H new ATOM 0 HG CYS A 51 8.005 -3.393 1.553 1.00 0.00 H new ATOM 718 N ASP A 52 7.003 1.195 -1.037 1.00 0.00 N ATOM 719 CA ASP A 52 7.555 1.678 -2.297 1.00 0.00 C ATOM 720 C ASP A 52 8.420 0.609 -2.957 1.00 0.00 C ATOM 721 O ASP A 52 8.443 0.484 -4.182 1.00 0.00 O ATOM 722 CB ASP A 52 8.379 2.946 -2.065 1.00 0.00 C ATOM 723 CG ASP A 52 9.437 3.152 -3.130 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.066 3.439 -4.287 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.637 3.026 -2.807 1.00 0.00 O ATOM 0 H ASP A 52 6.921 1.908 -0.312 1.00 0.00 H new ATOM 0 HA ASP A 52 6.724 1.910 -2.963 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.714 3.809 -2.046 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.858 2.891 -1.087 1.00 0.00 H new ATOM 730 N SER A 53 9.130 -0.160 -2.138 1.00 0.00 N ATOM 731 CA SER A 53 10.000 -1.215 -2.643 1.00 0.00 C ATOM 732 C SER A 53 9.188 -2.299 -3.346 1.00 0.00 C ATOM 733 O SER A 53 9.537 -2.740 -4.441 1.00 0.00 O ATOM 734 CB SER A 53 10.809 -1.829 -1.498 1.00 0.00 C ATOM 735 OG SER A 53 12.045 -1.158 -1.330 1.00 0.00 O ATOM 0 H SER A 53 9.120 -0.072 -1.122 1.00 0.00 H new ATOM 0 HA SER A 53 10.685 -0.773 -3.366 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.234 -1.776 -0.573 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.989 -2.885 -1.701 1.00 0.00 H new ATOM 0 HG SER A 53 12.542 -1.568 -0.592 1.00 0.00 H new ATOM 741 N CYS A 54 8.103 -2.724 -2.708 1.00 0.00 N ATOM 742 CA CYS A 54 7.240 -3.756 -3.269 1.00 0.00 C ATOM 743 C CYS A 54 6.094 -3.134 -4.062 1.00 0.00 C ATOM 744 O CYS A 54 5.052 -3.760 -4.261 1.00 0.00 O ATOM 745 CB CYS A 54 6.682 -4.645 -2.156 1.00 0.00 C ATOM 746 SG CYS A 54 7.958 -5.499 -1.176 1.00 0.00 S ATOM 0 H CYS A 54 7.800 -2.369 -1.801 1.00 0.00 H new ATOM 0 HA CYS A 54 7.838 -4.366 -3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.074 -4.034 -1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.020 -5.389 -2.598 1.00 0.00 H new ATOM 0 HG CYS A 54 7.896 -6.778 -1.403 1.00 0.00 H new ATOM 751 N SER A 55 6.294 -1.900 -4.512 1.00 0.00 N ATOM 752 CA SER A 55 5.277 -1.192 -5.280 1.00 0.00 C ATOM 753 C SER A 55 5.126 -1.800 -6.672 1.00 0.00 C ATOM 754 O SER A 55 4.018 -1.907 -7.197 1.00 0.00 O ATOM 755 CB SER A 55 5.634 0.291 -5.395 1.00 0.00 C ATOM 756 OG SER A 55 6.717 0.487 -6.288 1.00 0.00 O ATOM 0 H SER A 55 7.151 -1.369 -4.358 1.00 0.00 H new ATOM 0 HA SER A 55 4.327 -1.290 -4.754 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.766 0.851 -5.742 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.894 0.683 -4.412 1.00 0.00 H new ATOM 0 HG SER A 55 7.555 0.533 -5.781 1.00 0.00 H new ATOM 762 N ASP A 56 6.248 -2.195 -7.262 1.00 0.00 N ATOM 763 CA ASP A 56 6.242 -2.793 -8.592 1.00 0.00 C ATOM 764 C ASP A 56 6.117 -4.311 -8.505 1.00 0.00 C ATOM 765 O ASP A 56 6.360 -5.021 -9.482 1.00 0.00 O ATOM 766 CB ASP A 56 7.517 -2.417 -9.350 1.00 0.00 C ATOM 767 CG ASP A 56 7.324 -2.437 -10.853 1.00 0.00 C ATOM 768 OD1 ASP A 56 6.488 -1.657 -11.355 1.00 0.00 O ATOM 769 OD2 ASP A 56 8.011 -3.232 -11.528 1.00 0.00 O ATOM 0 H ASP A 56 7.173 -2.112 -6.841 1.00 0.00 H new ATOM 0 HA ASP A 56 5.379 -2.405 -9.133 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.840 -1.423 -9.041 1.00 0.00 H new ATOM 0 HB3 ASP A 56 8.314 -3.109 -9.080 1.00 0.00 H new ATOM 774 N CYS A 57 5.736 -4.801 -7.331 1.00 0.00 N ATOM 775 CA CYS A 57 5.580 -6.236 -7.116 1.00 0.00 C ATOM 776 C CYS A 57 4.140 -6.670 -7.370 1.00 0.00 C ATOM 777 O CYS A 57 3.208 -5.875 -7.238 1.00 0.00 O ATOM 778 CB CYS A 57 5.993 -6.606 -5.691 1.00 0.00 C ATOM 779 SG CYS A 57 7.778 -6.560 -5.404 1.00 0.00 S ATOM 0 H CYS A 57 5.529 -4.227 -6.514 1.00 0.00 H new ATOM 0 HA CYS A 57 6.227 -6.757 -7.821 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.506 -5.924 -4.994 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.625 -7.607 -5.466 1.00 0.00 H new ATOM 0 HG CYS A 57 8.010 -6.462 -4.129 1.00 0.00 H new ATOM 785 N LEU A 58 3.965 -7.935 -7.735 1.00 0.00 N ATOM 786 CA LEU A 58 2.638 -8.476 -8.010 1.00 0.00 C ATOM 787 C LEU A 58 2.262 -9.542 -6.986 1.00 0.00 C ATOM 788 O LEU A 58 2.829 -10.635 -6.976 1.00 0.00 O ATOM 789 CB LEU A 58 2.589 -9.066 -9.420 1.00 0.00 C ATOM 790 CG LEU A 58 1.233 -9.006 -10.126 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.846 -7.564 -10.416 1.00 0.00 C ATOM 792 CD2 LEU A 58 1.264 -9.820 -11.411 1.00 0.00 C ATOM 0 H LEU A 58 4.725 -8.606 -7.848 1.00 0.00 H new ATOM 0 HA LEU A 58 1.918 -7.661 -7.939 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.321 -8.544 -10.036 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.903 -10.108 -9.367 1.00 0.00 H new ATOM 0 HG LEU A 58 0.481 -9.437 -9.465 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.121 -7.541 -10.918 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.782 -7.009 -9.480 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.599 -7.107 -11.058 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.291 -9.766 -11.900 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.028 -9.419 -12.077 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.495 -10.859 -11.178 1.00 0.00 H new ATOM 804 N HIS A 59 1.301 -9.218 -6.127 1.00 0.00 N ATOM 805 CA HIS A 59 0.846 -10.149 -5.101 1.00 0.00 C ATOM 806 C HIS A 59 -0.646 -10.432 -5.247 1.00 0.00 C ATOM 807 O HIS A 59 -1.460 -9.511 -5.286 1.00 0.00 O ATOM 808 CB HIS A 59 1.137 -9.588 -3.709 1.00 0.00 C ATOM 809 CG HIS A 59 1.240 -10.641 -2.648 1.00 0.00 C ATOM 810 ND1 HIS A 59 2.299 -11.519 -2.560 1.00 0.00 N ATOM 811 CD2 HIS A 59 0.408 -10.952 -1.627 1.00 0.00 C ATOM 812 CE1 HIS A 59 2.114 -12.326 -1.530 1.00 0.00 C ATOM 813 NE2 HIS A 59 0.974 -12.003 -0.947 1.00 0.00 N ATOM 0 H HIS A 59 0.822 -8.317 -6.121 1.00 0.00 H new ATOM 0 HA HIS A 59 1.389 -11.085 -5.228 1.00 0.00 H new ATOM 0 HB2 HIS A 59 2.069 -9.024 -3.741 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.349 -8.886 -3.437 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.527 -10.465 -1.391 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.782 -13.115 -1.218 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.578 -12.460 -0.125 1.00 0.00 H new ATOM 821 N GLU A 60 -0.995 -11.713 -5.327 1.00 0.00 N ATOM 822 CA GLU A 60 -2.389 -12.116 -5.470 1.00 0.00 C ATOM 823 C GLU A 60 -2.810 -13.032 -4.324 1.00 0.00 C ATOM 824 O GLU A 60 -2.210 -14.085 -4.102 1.00 0.00 O ATOM 825 CB GLU A 60 -2.603 -12.824 -6.809 1.00 0.00 C ATOM 826 CG GLU A 60 -2.397 -11.921 -8.014 1.00 0.00 C ATOM 827 CD GLU A 60 -3.242 -12.335 -9.204 1.00 0.00 C ATOM 828 OE1 GLU A 60 -4.387 -11.851 -9.316 1.00 0.00 O ATOM 829 OE2 GLU A 60 -2.756 -13.143 -10.023 1.00 0.00 O ATOM 0 H GLU A 60 -0.332 -12.488 -5.295 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.006 -11.218 -5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -1.918 -13.669 -6.877 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.614 -13.230 -6.838 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -2.640 -10.894 -7.740 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.345 -11.934 -8.298 1.00 0.00 H new ATOM 836 N THR A 61 -3.847 -12.625 -3.599 1.00 0.00 N ATOM 837 CA THR A 61 -4.349 -13.407 -2.476 1.00 0.00 C ATOM 838 C THR A 61 -5.829 -13.728 -2.647 1.00 0.00 C ATOM 839 O THR A 61 -6.428 -13.409 -3.674 1.00 0.00 O ATOM 840 CB THR A 61 -4.147 -12.665 -1.141 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.028 -11.539 -1.068 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.707 -12.199 -0.993 1.00 0.00 C ATOM 0 H THR A 61 -4.356 -11.758 -3.770 1.00 0.00 H new ATOM 0 HA THR A 61 -3.779 -14.336 -2.457 1.00 0.00 H new ATOM 0 HB THR A 61 -4.374 -13.356 -0.329 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.895 -11.074 -0.216 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.589 -11.678 -0.043 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.041 -13.061 -1.019 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.457 -11.523 -1.811 1.00 0.00 H new ATOM 850 N ASP A 62 -6.413 -14.361 -1.636 1.00 0.00 N ATOM 851 CA ASP A 62 -7.825 -14.724 -1.674 1.00 0.00 C ATOM 852 C ASP A 62 -8.658 -13.602 -2.284 1.00 0.00 C ATOM 853 O ASP A 62 -9.483 -13.838 -3.168 1.00 0.00 O ATOM 854 CB ASP A 62 -8.329 -15.044 -0.266 1.00 0.00 C ATOM 855 CG ASP A 62 -7.770 -16.348 0.268 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.446 -17.234 -0.551 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.655 -16.481 1.504 1.00 0.00 O ATOM 0 H ASP A 62 -5.931 -14.634 -0.780 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.931 -15.611 -2.299 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.055 -14.232 0.408 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.418 -15.096 -0.276 1.00 0.00 H new ATOM 862 N ILE A 63 -8.439 -12.382 -1.806 1.00 0.00 N ATOM 863 CA ILE A 63 -9.169 -11.223 -2.305 1.00 0.00 C ATOM 864 C ILE A 63 -8.305 -10.390 -3.245 1.00 0.00 C ATOM 865 O ILE A 63 -8.696 -10.105 -4.377 1.00 0.00 O ATOM 866 CB ILE A 63 -9.662 -10.329 -1.152 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.477 -11.152 -0.152 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.489 -9.173 -1.694 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.035 -10.334 0.992 1.00 0.00 C ATOM 0 H ILE A 63 -7.762 -12.170 -1.073 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.031 -11.606 -2.852 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.795 -9.918 -0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.300 -11.636 -0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -9.847 -11.945 0.252 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -10.830 -8.550 -0.867 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -9.879 -8.575 -2.371 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.352 -9.564 -2.233 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.601 -10.982 1.661 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.216 -9.872 1.542 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.691 -9.558 0.598 1.00 0.00 H new ATOM 881 N HIS A 64 -7.125 -10.004 -2.769 1.00 0.00 N ATOM 882 CA HIS A 64 -6.202 -9.206 -3.568 1.00 0.00 C ATOM 883 C HIS A 64 -5.835 -9.930 -4.860 1.00 0.00 C ATOM 884 O HIS A 64 -5.784 -11.160 -4.901 1.00 0.00 O ATOM 885 CB HIS A 64 -4.938 -8.895 -2.767 1.00 0.00 C ATOM 886 CG HIS A 64 -4.029 -7.912 -3.439 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.684 -7.910 -3.590 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.484 -6.765 -4.054 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.354 -6.773 -4.286 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.459 -6.100 -4.555 1.00 0.00 N flip ATOM 0 H HIS A 64 -6.786 -10.231 -1.834 1.00 0.00 H new ATOM 0 HA HIS A 64 -6.699 -8.271 -3.825 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.224 -8.504 -1.790 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.392 -9.822 -2.592 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.036 -8.621 -3.250 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.518 -6.458 -4.116 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.354 -6.477 -4.568 1.00 0.00 H new ATOM 898 N LYS A 65 -5.582 -9.161 -5.912 1.00 0.00 N ATOM 899 CA LYS A 65 -5.219 -9.728 -7.206 1.00 0.00 C ATOM 900 C LYS A 65 -4.259 -8.807 -7.954 1.00 0.00 C ATOM 901 O LYS A 65 -3.882 -7.750 -7.451 1.00 0.00 O ATOM 902 CB LYS A 65 -6.472 -9.969 -8.050 1.00 0.00 C ATOM 903 CG LYS A 65 -7.413 -11.005 -7.458 1.00 0.00 C ATOM 904 CD LYS A 65 -6.805 -12.396 -7.495 1.00 0.00 C ATOM 905 CE LYS A 65 -7.655 -13.397 -6.728 1.00 0.00 C ATOM 906 NZ LYS A 65 -7.431 -14.792 -7.198 1.00 0.00 N ATOM 0 H LYS A 65 -5.621 -8.142 -5.895 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.718 -10.680 -7.030 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.008 -9.027 -8.166 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.172 -10.290 -9.047 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.649 -10.737 -6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.352 -11.003 -8.011 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -6.703 -12.722 -8.530 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -5.802 -12.367 -7.069 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.423 -13.331 -5.665 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -8.708 -13.141 -6.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.029 -15.443 -6.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -7.676 -14.862 -8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -6.431 -15.046 -7.066 1.00 0.00 H new ATOM 920 N GLU A 66 -3.870 -9.217 -9.157 1.00 0.00 N ATOM 921 CA GLU A 66 -2.956 -8.427 -9.973 1.00 0.00 C ATOM 922 C GLU A 66 -3.689 -7.273 -10.651 1.00 0.00 C ATOM 923 O GLU A 66 -3.120 -6.202 -10.863 1.00 0.00 O ATOM 924 CB GLU A 66 -2.286 -9.311 -11.028 1.00 0.00 C ATOM 925 CG GLU A 66 -3.271 -10.010 -11.950 1.00 0.00 C ATOM 926 CD GLU A 66 -2.593 -10.673 -13.133 1.00 0.00 C ATOM 927 OE1 GLU A 66 -1.551 -11.331 -12.929 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.104 -10.533 -14.264 1.00 0.00 O ATOM 0 H GLU A 66 -4.173 -10.091 -9.588 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.191 -8.012 -9.317 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -1.611 -8.699 -11.627 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -1.675 -10.062 -10.526 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -3.822 -10.761 -11.384 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.000 -9.286 -12.313 1.00 0.00 H new ATOM 935 N ASP A 67 -4.953 -7.501 -10.988 1.00 0.00 N ATOM 936 CA ASP A 67 -5.766 -6.481 -11.642 1.00 0.00 C ATOM 937 C ASP A 67 -6.024 -5.307 -10.702 1.00 0.00 C ATOM 938 O ASP A 67 -6.174 -4.167 -11.142 1.00 0.00 O ATOM 939 CB ASP A 67 -7.094 -7.078 -12.108 1.00 0.00 C ATOM 940 CG ASP A 67 -8.088 -7.237 -10.975 1.00 0.00 C ATOM 941 OD1 ASP A 67 -8.633 -6.212 -10.516 1.00 0.00 O ATOM 942 OD2 ASP A 67 -8.319 -8.387 -10.545 1.00 0.00 O ATOM 0 H ASP A 67 -5.438 -8.383 -10.820 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.217 -6.115 -12.510 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.525 -6.439 -12.879 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -6.911 -8.050 -12.566 1.00 0.00 H new ATOM 947 N HIS A 68 -6.075 -5.595 -9.405 1.00 0.00 N ATOM 948 CA HIS A 68 -6.316 -4.563 -8.403 1.00 0.00 C ATOM 949 C HIS A 68 -5.382 -3.374 -8.611 1.00 0.00 C ATOM 950 O HIS A 68 -4.322 -3.507 -9.222 1.00 0.00 O ATOM 951 CB HIS A 68 -6.128 -5.134 -6.997 1.00 0.00 C ATOM 952 CG HIS A 68 -7.259 -6.008 -6.549 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.707 -6.051 -5.246 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.034 -6.876 -7.241 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.708 -6.908 -5.155 1.00 0.00 C ATOM 956 NE2 HIS A 68 -8.927 -7.422 -6.352 1.00 0.00 N ATOM 0 H HIS A 68 -5.953 -6.533 -9.024 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.344 -4.218 -8.513 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.202 -5.709 -6.968 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.014 -4.311 -6.292 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.963 -7.098 -8.296 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.255 -7.148 -4.255 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.643 -8.112 -6.579 1.00 0.00 H new ATOM 964 N GLN A 69 -5.784 -2.215 -8.100 1.00 0.00 N ATOM 965 CA GLN A 69 -4.983 -1.004 -8.232 1.00 0.00 C ATOM 966 C GLN A 69 -4.337 -0.631 -6.902 1.00 0.00 C ATOM 967 O GLN A 69 -4.805 -1.037 -5.837 1.00 0.00 O ATOM 968 CB GLN A 69 -5.849 0.153 -8.734 1.00 0.00 C ATOM 969 CG GLN A 69 -6.090 0.125 -10.235 1.00 0.00 C ATOM 970 CD GLN A 69 -4.802 0.154 -11.034 1.00 0.00 C ATOM 971 OE1 GLN A 69 -4.158 -0.877 -11.232 1.00 0.00 O ATOM 972 NE2 GLN A 69 -4.419 1.337 -11.498 1.00 0.00 N ATOM 0 H GLN A 69 -6.659 -2.089 -7.591 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.193 -1.198 -8.957 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.810 0.127 -8.219 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.371 1.096 -8.469 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -6.652 -0.773 -10.492 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.707 0.979 -10.516 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -4.983 2.166 -11.310 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.560 1.418 -12.043 1.00 0.00 H new ATOM 981 N LEU A 70 -3.261 0.144 -6.969 1.00 0.00 N ATOM 982 CA LEU A 70 -2.549 0.573 -5.770 1.00 0.00 C ATOM 983 C LEU A 70 -2.509 2.094 -5.675 1.00 0.00 C ATOM 984 O LEU A 70 -2.470 2.788 -6.690 1.00 0.00 O ATOM 985 CB LEU A 70 -1.126 0.012 -5.770 1.00 0.00 C ATOM 986 CG LEU A 70 -1.005 -1.512 -5.796 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.457 -1.930 -5.838 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.702 -2.124 -4.590 1.00 0.00 C ATOM 0 H LEU A 70 -2.862 0.489 -7.842 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.084 0.188 -4.902 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.599 0.413 -6.636 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.611 0.382 -4.884 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.494 -1.881 -6.698 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.524 -3.018 -5.856 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.926 -1.523 -6.733 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.970 -1.550 -4.955 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.605 -3.209 -4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.243 -1.749 -3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.758 -1.853 -4.604 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.517 2.606 -4.448 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.480 4.046 -4.221 1.00 0.00 C ATOM 1002 C GLU A 71 -1.189 4.453 -3.517 1.00 0.00 C ATOM 1003 O GLU A 71 -0.940 4.094 -2.366 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.688 4.485 -3.390 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.700 5.971 -3.073 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.071 6.467 -2.656 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.486 6.177 -1.514 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.730 7.145 -3.472 1.00 0.00 O ATOM 0 H GLU A 71 -2.549 2.045 -3.597 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.516 4.542 -5.191 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.601 4.229 -3.928 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.700 3.923 -2.456 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -2.986 6.174 -2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.367 6.528 -3.949 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.347 5.221 -4.224 1.00 0.00 N ATOM 1016 CA PRO A 72 0.933 5.693 -3.688 1.00 0.00 C ATOM 1017 C PRO A 72 0.752 6.734 -2.589 1.00 0.00 C ATOM 1018 O PRO A 72 0.566 7.919 -2.868 1.00 0.00 O ATOM 1019 CB PRO A 72 1.620 6.316 -4.906 1.00 0.00 C ATOM 1020 CG PRO A 72 0.503 6.710 -5.811 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.579 5.687 -5.602 1.00 0.00 C ATOM 0 HA PRO A 72 1.503 4.887 -3.226 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.223 7.179 -4.622 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.289 5.605 -5.390 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.144 7.712 -5.575 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.830 6.726 -6.851 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.571 6.123 -5.717 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.504 4.871 -6.320 1.00 0.00 H new ATOM 1029 N ILE A 73 0.808 6.285 -1.340 1.00 0.00 N ATOM 1030 CA ILE A 73 0.651 7.179 -0.199 1.00 0.00 C ATOM 1031 C ILE A 73 1.998 7.731 0.255 1.00 0.00 C ATOM 1032 O ILE A 73 2.738 7.070 0.984 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.025 6.466 0.987 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.379 5.894 0.561 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.192 7.424 2.156 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -2.023 5.019 1.614 1.00 0.00 C ATOM 0 H ILE A 73 0.961 5.307 -1.092 1.00 0.00 H new ATOM 0 HA ILE A 73 0.015 8.001 -0.527 1.00 0.00 H new ATOM 0 HB ILE A 73 0.612 5.642 1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.053 6.717 0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.248 5.313 -0.352 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.671 6.905 2.986 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.786 7.787 2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.811 8.267 1.850 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.979 4.648 1.244 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.369 4.176 1.837 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.186 5.601 2.521 1.00 0.00 H new ATOM 1048 N TYR A 74 2.309 8.947 -0.178 1.00 0.00 N ATOM 1049 CA TYR A 74 3.568 9.589 0.183 1.00 0.00 C ATOM 1050 C TYR A 74 3.617 9.887 1.679 1.00 0.00 C ATOM 1051 O TYR A 74 4.562 9.505 2.368 1.00 0.00 O ATOM 1052 CB TYR A 74 3.752 10.883 -0.612 1.00 0.00 C ATOM 1053 CG TYR A 74 4.131 10.655 -2.058 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.386 9.806 -2.867 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.235 11.289 -2.616 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.729 9.594 -4.188 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.584 11.084 -3.936 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.828 10.236 -4.719 1.00 0.00 C ATOM 1059 OH TYR A 74 5.174 10.029 -6.034 1.00 0.00 O ATOM 0 H TYR A 74 1.707 9.509 -0.780 1.00 0.00 H new ATOM 0 HA TYR A 74 4.379 8.903 -0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.827 11.458 -0.574 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.523 11.487 -0.134 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.523 9.303 -2.456 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.830 11.953 -2.007 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.140 8.929 -4.802 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.445 11.585 -4.354 1.00 0.00 H new ATOM 0 HH TYR A 74 5.971 10.557 -6.249 1.00 0.00 H new ATOM 1069 N ARG A 75 2.591 10.573 2.173 1.00 0.00 N ATOM 1070 CA ARG A 75 2.516 10.923 3.586 1.00 0.00 C ATOM 1071 C ARG A 75 1.403 10.145 4.281 1.00 0.00 C ATOM 1072 O ARG A 75 0.419 9.755 3.653 1.00 0.00 O ATOM 1073 CB ARG A 75 2.281 12.426 3.748 1.00 0.00 C ATOM 1074 CG ARG A 75 3.540 13.261 3.588 1.00 0.00 C ATOM 1075 CD ARG A 75 4.292 13.394 4.904 1.00 0.00 C ATOM 1076 NE ARG A 75 3.682 14.387 5.784 1.00 0.00 N ATOM 1077 CZ ARG A 75 3.948 14.479 7.083 1.00 0.00 C ATOM 1078 NH1 ARG A 75 4.808 13.644 7.648 1.00 0.00 N ATOM 1079 NH2 ARG A 75 3.353 15.410 7.818 1.00 0.00 N ATOM 0 H ARG A 75 1.801 10.897 1.616 1.00 0.00 H new ATOM 0 HA ARG A 75 3.465 10.658 4.052 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.544 12.751 3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 75 1.854 12.614 4.733 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.189 12.803 2.842 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.276 14.251 3.217 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.315 12.428 5.408 1.00 0.00 H new ATOM 0 HD3 ARG A 75 5.326 13.673 4.704 1.00 0.00 H new ATOM 0 HE ARG A 75 3.016 15.045 5.380 1.00 0.00 H new ATOM 0 HH11 ARG A 75 5.268 12.928 7.086 1.00 0.00 H new ATOM 0 HH12 ARG A 75 5.010 13.717 8.645 1.00 0.00 H new ATOM 0 HH21 ARG A 75 2.691 16.055 7.386 1.00 0.00 H new ATOM 0 HH22 ARG A 75 3.557 15.480 8.815 1.00 0.00 H new