USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 187 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 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 44 CYS SG : rot 81:sc= 0.267 USER MOD Single : A 20 SER OG : rot 25:sc= -0.438 USER MOD Single : A 23 SER OG : rot 20:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 28:sc= 0.0797 USER MOD Single : A 30 MET CE :methyl -168:sc= 0 (180deg=-0.0185) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -68:sc= 0.837 USER MOD Single : A 35 CYS SG : rot -30:sc= 0.867 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot -170:sc= -0.827 USER MOD Single : A 47 CYS SG : rot 120:sc= 0.0152 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.425 -4.656 -0.333 1.00 0.00 N ATOM 221 CA SER A 20 -2.541 -3.544 -0.002 1.00 0.00 C ATOM 222 C SER A 20 -2.631 -3.202 1.482 1.00 0.00 C ATOM 223 O SER A 20 -3.555 -3.630 2.174 1.00 0.00 O ATOM 224 CB SER A 20 -2.895 -2.315 -0.843 1.00 0.00 C ATOM 225 OG SER A 20 -2.959 -2.641 -2.220 1.00 0.00 O ATOM 0 HA SER A 20 -1.518 -3.846 -0.226 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.853 -1.911 -0.517 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.150 -1.535 -0.685 1.00 0.00 H new ATOM 0 HG SER A 20 -3.155 -3.596 -2.321 1.00 0.00 H new ATOM 231 N SER A 21 -1.664 -2.427 1.964 1.00 0.00 N ATOM 232 CA SER A 21 -1.631 -2.030 3.367 1.00 0.00 C ATOM 233 C SER A 21 -1.304 -0.546 3.503 1.00 0.00 C ATOM 234 O SER A 21 -0.472 -0.013 2.770 1.00 0.00 O ATOM 235 CB SER A 21 -0.600 -2.864 4.130 1.00 0.00 C ATOM 236 OG SER A 21 -1.170 -4.072 4.603 1.00 0.00 O ATOM 0 H SER A 21 -0.894 -2.062 1.404 1.00 0.00 H new ATOM 0 HA SER A 21 -2.618 -2.207 3.794 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.245 -3.088 3.479 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.212 -2.288 4.970 1.00 0.00 H new ATOM 0 HG SER A 21 -0.490 -4.587 5.086 1.00 0.00 H new ATOM 242 N TRP A 22 -1.966 0.114 4.447 1.00 0.00 N ATOM 243 CA TRP A 22 -1.746 1.537 4.681 1.00 0.00 C ATOM 244 C TRP A 22 -0.353 1.787 5.246 1.00 0.00 C ATOM 245 O TRP A 22 0.175 0.973 6.003 1.00 0.00 O ATOM 246 CB TRP A 22 -2.805 2.086 5.638 1.00 0.00 C ATOM 247 CG TRP A 22 -2.633 3.544 5.940 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.394 4.106 7.162 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.690 4.626 5.003 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.298 5.471 7.041 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.475 5.815 5.727 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.899 4.705 3.624 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.466 7.066 5.116 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.890 5.948 3.019 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.673 7.114 3.764 1.00 0.00 C ATOM 0 H TRP A 22 -2.659 -0.313 5.062 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.827 2.054 3.725 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.793 1.926 5.206 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.769 1.522 6.570 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.295 3.558 8.087 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.123 6.123 7.806 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.065 3.811 3.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.301 7.967 5.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.053 6.021 1.954 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.669 8.070 3.262 1.00 0.00 H new ATOM 266 N SER A 23 0.238 2.918 4.874 1.00 0.00 N ATOM 267 CA SER A 23 1.573 3.273 5.342 1.00 0.00 C ATOM 268 C SER A 23 1.559 4.626 6.048 1.00 0.00 C ATOM 269 O SER A 23 1.299 5.658 5.431 1.00 0.00 O ATOM 270 CB SER A 23 2.555 3.307 4.170 1.00 0.00 C ATOM 271 OG SER A 23 3.896 3.256 4.626 1.00 0.00 O ATOM 0 H SER A 23 -0.186 3.604 4.250 1.00 0.00 H new ATOM 0 HA SER A 23 1.895 2.514 6.055 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.362 2.465 3.505 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.400 4.215 3.588 1.00 0.00 H new ATOM 0 HG SER A 23 3.918 2.898 5.538 1.00 0.00 H new ATOM 277 N ALA A 24 1.840 4.611 7.347 1.00 0.00 N ATOM 278 CA ALA A 24 1.862 5.835 8.138 1.00 0.00 C ATOM 279 C ALA A 24 3.058 6.706 7.768 1.00 0.00 C ATOM 280 O ALA A 24 2.920 7.913 7.567 1.00 0.00 O ATOM 281 CB ALA A 24 1.887 5.504 9.623 1.00 0.00 C ATOM 0 H ALA A 24 2.056 3.765 7.874 1.00 0.00 H new ATOM 0 HA ALA A 24 0.954 6.397 7.918 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.903 6.428 10.201 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.998 4.929 9.883 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.777 4.918 9.850 1.00 0.00 H new ATOM 287 N ASP A 25 4.230 6.087 7.681 1.00 0.00 N ATOM 288 CA ASP A 25 5.451 6.806 7.335 1.00 0.00 C ATOM 289 C ASP A 25 5.324 7.465 5.965 1.00 0.00 C ATOM 290 O ASP A 25 5.501 8.676 5.827 1.00 0.00 O ATOM 291 CB ASP A 25 6.649 5.856 7.349 1.00 0.00 C ATOM 292 CG ASP A 25 7.946 6.565 7.688 1.00 0.00 C ATOM 293 OD1 ASP A 25 7.889 7.623 8.349 1.00 0.00 O ATOM 294 OD2 ASP A 25 9.018 6.061 7.292 1.00 0.00 O ATOM 0 H ASP A 25 4.361 5.089 7.845 1.00 0.00 H new ATOM 0 HA ASP A 25 5.607 7.586 8.080 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.471 5.063 8.075 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.743 5.380 6.373 1.00 0.00 H new ATOM 299 N LEU A 26 5.016 6.660 4.954 1.00 0.00 N ATOM 300 CA LEU A 26 4.866 7.164 3.593 1.00 0.00 C ATOM 301 C LEU A 26 3.556 7.931 3.438 1.00 0.00 C ATOM 302 O LEU A 26 3.427 8.786 2.562 1.00 0.00 O ATOM 303 CB LEU A 26 4.916 6.008 2.592 1.00 0.00 C ATOM 304 CG LEU A 26 6.106 5.058 2.723 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.966 3.891 1.757 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.411 5.801 2.479 1.00 0.00 C ATOM 0 H LEU A 26 4.865 5.656 5.051 1.00 0.00 H new ATOM 0 HA LEU A 26 5.691 7.847 3.391 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.000 5.426 2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.919 6.426 1.585 1.00 0.00 H new ATOM 0 HG LEU A 26 6.121 4.663 3.739 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.822 3.225 1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.050 3.343 1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.925 4.268 0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.247 5.109 2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.406 6.225 1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.516 6.602 3.211 1.00 0.00 H new ATOM 318 N ASP A 27 2.590 7.620 4.294 1.00 0.00 N ATOM 319 CA ASP A 27 1.291 8.282 4.255 1.00 0.00 C ATOM 320 C ASP A 27 0.531 7.912 2.985 1.00 0.00 C ATOM 321 O ASP A 27 -0.134 8.752 2.379 1.00 0.00 O ATOM 322 CB ASP A 27 1.465 9.799 4.335 1.00 0.00 C ATOM 323 CG ASP A 27 0.157 10.519 4.594 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.684 9.973 5.338 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.028 11.629 4.050 1.00 0.00 O ATOM 0 H ASP A 27 2.681 6.913 5.024 1.00 0.00 H new ATOM 0 HA ASP A 27 0.713 7.944 5.115 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.172 10.039 5.129 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.898 10.162 3.403 1.00 0.00 H new ATOM 330 N LYS A 28 0.636 6.648 2.586 1.00 0.00 N ATOM 331 CA LYS A 28 -0.041 6.165 1.388 1.00 0.00 C ATOM 332 C LYS A 28 -0.263 4.658 1.459 1.00 0.00 C ATOM 333 O LYS A 28 0.185 3.999 2.398 1.00 0.00 O ATOM 334 CB LYS A 28 0.774 6.513 0.141 1.00 0.00 C ATOM 335 CG LYS A 28 2.146 5.861 0.110 1.00 0.00 C ATOM 336 CD LYS A 28 2.806 6.016 -1.250 1.00 0.00 C ATOM 337 CE LYS A 28 2.335 4.946 -2.223 1.00 0.00 C ATOM 338 NZ LYS A 28 2.770 5.235 -3.618 1.00 0.00 N ATOM 0 H LYS A 28 1.184 5.940 3.075 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.013 6.655 1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.216 6.208 -0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.894 7.595 0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.780 6.308 0.876 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.052 4.802 0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.580 7.002 -1.655 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.889 5.957 -1.139 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.726 3.977 -1.914 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.248 4.877 -2.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.430 4.483 -4.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.376 6.148 -3.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.808 5.276 -3.656 1.00 0.00 H new ATOM 352 N CYS A 29 -0.955 4.119 0.462 1.00 0.00 N ATOM 353 CA CYS A 29 -1.236 2.688 0.412 1.00 0.00 C ATOM 354 C CYS A 29 -0.184 1.957 -0.416 1.00 0.00 C ATOM 355 O CYS A 29 0.249 2.445 -1.459 1.00 0.00 O ATOM 356 CB CYS A 29 -2.626 2.441 -0.175 1.00 0.00 C ATOM 357 SG CYS A 29 -2.858 3.117 -1.836 1.00 0.00 S ATOM 0 H CYS A 29 -1.332 4.651 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.205 2.300 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.811 1.367 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.372 2.876 0.490 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.713 3.161 -2.451 1.00 0.00 H new ATOM 363 N MET A 30 0.224 0.784 0.058 1.00 0.00 N ATOM 364 CA MET A 30 1.226 -0.014 -0.638 1.00 0.00 C ATOM 365 C MET A 30 0.627 -1.326 -1.135 1.00 0.00 C ATOM 366 O MET A 30 -0.018 -2.051 -0.377 1.00 0.00 O ATOM 367 CB MET A 30 2.413 -0.299 0.285 1.00 0.00 C ATOM 368 CG MET A 30 3.119 0.955 0.772 1.00 0.00 C ATOM 369 SD MET A 30 3.722 1.983 -0.581 1.00 0.00 S ATOM 370 CE MET A 30 5.375 1.328 -0.794 1.00 0.00 C ATOM 0 H MET A 30 -0.124 0.366 0.921 1.00 0.00 H new ATOM 0 HA MET A 30 1.574 0.556 -1.500 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.064 -0.867 1.147 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.130 -0.928 -0.243 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.433 1.537 1.388 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.957 0.671 1.409 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.949 1.992 -1.441 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.865 1.255 0.177 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.319 0.338 -1.248 1.00 0.00 H new ATOM 380 N ASP A 31 0.844 -1.624 -2.411 1.00 0.00 N ATOM 381 CA ASP A 31 0.326 -2.849 -3.009 1.00 0.00 C ATOM 382 C ASP A 31 1.057 -4.072 -2.463 1.00 0.00 C ATOM 383 O ASP A 31 2.212 -3.981 -2.046 1.00 0.00 O ATOM 384 CB ASP A 31 0.461 -2.796 -4.531 1.00 0.00 C ATOM 385 CG ASP A 31 1.767 -2.166 -4.975 1.00 0.00 C ATOM 386 OD1 ASP A 31 2.776 -2.896 -5.065 1.00 0.00 O ATOM 387 OD2 ASP A 31 1.780 -0.944 -5.231 1.00 0.00 O ATOM 0 H ASP A 31 1.375 -1.034 -3.051 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.729 -2.933 -2.749 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.393 -3.806 -4.934 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.372 -2.230 -4.947 1.00 0.00 H new ATOM 392 N CYS A 32 0.376 -5.212 -2.468 1.00 0.00 N ATOM 393 CA CYS A 32 0.960 -6.453 -1.971 1.00 0.00 C ATOM 394 C CYS A 32 2.370 -6.649 -2.521 1.00 0.00 C ATOM 395 O CYS A 32 3.294 -6.983 -1.781 1.00 0.00 O ATOM 396 CB CYS A 32 0.081 -7.644 -2.354 1.00 0.00 C ATOM 397 SG CYS A 32 -1.222 -8.015 -1.156 1.00 0.00 S ATOM 0 H CYS A 32 -0.580 -5.303 -2.810 1.00 0.00 H new ATOM 0 HA CYS A 32 1.019 -6.388 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.377 -7.447 -3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.712 -8.525 -2.473 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.913 -9.036 -1.569 1.00 0.00 H new ATOM 403 N ALA A 33 2.526 -6.439 -3.824 1.00 0.00 N ATOM 404 CA ALA A 33 3.822 -6.592 -4.472 1.00 0.00 C ATOM 405 C ALA A 33 4.915 -5.870 -3.692 1.00 0.00 C ATOM 406 O ALA A 33 6.062 -6.315 -3.656 1.00 0.00 O ATOM 407 CB ALA A 33 3.761 -6.072 -5.901 1.00 0.00 C ATOM 0 H ALA A 33 1.771 -6.162 -4.451 1.00 0.00 H new ATOM 0 HA ALA A 33 4.067 -7.654 -4.492 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.736 -6.192 -6.374 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.014 -6.634 -6.461 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.489 -5.016 -5.893 1.00 0.00 H new ATOM 413 N SER A 34 4.552 -4.754 -3.068 1.00 0.00 N ATOM 414 CA SER A 34 5.503 -3.968 -2.291 1.00 0.00 C ATOM 415 C SER A 34 6.109 -4.804 -1.168 1.00 0.00 C ATOM 416 O SER A 34 7.274 -4.628 -0.807 1.00 0.00 O ATOM 417 CB SER A 34 4.819 -2.730 -1.708 1.00 0.00 C ATOM 418 OG SER A 34 4.089 -3.054 -0.538 1.00 0.00 O ATOM 0 H SER A 34 3.606 -4.374 -3.085 1.00 0.00 H new ATOM 0 HA SER A 34 6.305 -3.651 -2.958 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.568 -1.973 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.148 -2.298 -2.451 1.00 0.00 H new ATOM 0 HG SER A 34 3.324 -3.618 -0.776 1.00 0.00 H new ATOM 424 N CYS A 35 5.312 -5.714 -0.620 1.00 0.00 N ATOM 425 CA CYS A 35 5.768 -6.578 0.463 1.00 0.00 C ATOM 426 C CYS A 35 6.331 -7.885 -0.085 1.00 0.00 C ATOM 427 O CYS A 35 7.216 -8.492 0.518 1.00 0.00 O ATOM 428 CB CYS A 35 4.619 -6.869 1.430 1.00 0.00 C ATOM 429 SG CYS A 35 3.410 -8.058 0.803 1.00 0.00 S ATOM 0 H CYS A 35 4.346 -5.873 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 35 6.562 -6.058 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.032 -7.246 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.108 -5.935 1.661 1.00 0.00 H new ATOM 0 HG CYS A 35 3.350 -7.974 -0.493 1.00 0.00 H new ATOM 435 N ARG A 36 5.810 -8.314 -1.230 1.00 0.00 N ATOM 436 CA ARG A 36 6.259 -9.551 -1.857 1.00 0.00 C ATOM 437 C ARG A 36 7.771 -9.538 -2.065 1.00 0.00 C ATOM 438 O ARG A 36 8.469 -10.474 -1.677 1.00 0.00 O ATOM 439 CB ARG A 36 5.551 -9.754 -3.198 1.00 0.00 C ATOM 440 CG ARG A 36 5.362 -11.215 -3.572 1.00 0.00 C ATOM 441 CD ARG A 36 5.132 -11.382 -5.066 1.00 0.00 C ATOM 442 NE ARG A 36 3.749 -11.102 -5.442 1.00 0.00 N ATOM 443 CZ ARG A 36 3.377 -10.754 -6.668 1.00 0.00 C ATOM 444 NH1 ARG A 36 4.280 -10.644 -7.633 1.00 0.00 N ATOM 445 NH2 ARG A 36 2.098 -10.515 -6.933 1.00 0.00 N ATOM 0 H ARG A 36 5.077 -7.823 -1.742 1.00 0.00 H new ATOM 0 HA ARG A 36 6.008 -10.378 -1.192 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.576 -9.268 -3.162 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.125 -9.259 -3.981 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.241 -11.785 -3.272 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.514 -11.625 -3.024 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.798 -10.714 -5.612 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.389 -12.400 -5.361 1.00 0.00 H new ATOM 0 HE ARG A 36 3.029 -11.178 -4.723 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.264 -10.827 -7.434 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.991 -10.376 -8.574 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.400 -10.599 -6.194 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.814 -10.248 -7.875 1.00 0.00 H new ATOM 459 N ALA A 37 8.269 -8.471 -2.681 1.00 0.00 N ATOM 460 CA ALA A 37 9.697 -8.335 -2.940 1.00 0.00 C ATOM 461 C ALA A 37 10.418 -7.737 -1.736 1.00 0.00 C ATOM 462 O ALA A 37 11.548 -8.115 -1.427 1.00 0.00 O ATOM 463 CB ALA A 37 9.930 -7.479 -4.176 1.00 0.00 C ATOM 0 H ALA A 37 7.704 -7.688 -3.010 1.00 0.00 H new ATOM 0 HA ALA A 37 10.106 -9.330 -3.118 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.001 -7.386 -4.358 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.455 -7.948 -5.038 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.501 -6.489 -4.019 1.00 0.00 H new ATOM 469 N ARG A 38 9.758 -6.802 -1.061 1.00 0.00 N ATOM 470 CA ARG A 38 10.337 -6.151 0.107 1.00 0.00 C ATOM 471 C ARG A 38 9.543 -6.486 1.366 1.00 0.00 C ATOM 472 O ARG A 38 8.669 -5.733 1.798 1.00 0.00 O ATOM 473 CB ARG A 38 10.378 -4.635 -0.095 1.00 0.00 C ATOM 474 CG ARG A 38 10.525 -4.218 -1.549 1.00 0.00 C ATOM 475 CD ARG A 38 10.604 -2.706 -1.690 1.00 0.00 C ATOM 476 NE ARG A 38 11.280 -2.306 -2.921 1.00 0.00 N ATOM 477 CZ ARG A 38 11.112 -1.122 -3.500 1.00 0.00 C ATOM 478 NH1 ARG A 38 10.296 -0.227 -2.961 1.00 0.00 N ATOM 479 NH2 ARG A 38 11.762 -0.831 -4.620 1.00 0.00 N ATOM 0 H ARG A 38 8.822 -6.478 -1.303 1.00 0.00 H new ATOM 0 HA ARG A 38 11.355 -6.522 0.231 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.465 -4.198 0.309 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.209 -4.223 0.478 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.423 -4.671 -1.970 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.679 -4.594 -2.124 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.598 -2.288 -1.677 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.134 -2.289 -0.834 1.00 0.00 H new ATOM 0 HE ARG A 38 11.916 -2.972 -3.360 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.795 -0.447 -2.100 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.169 0.681 -3.407 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.391 -1.517 -5.037 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.632 0.078 -5.063 1.00 0.00 H new ATOM 493 N PRO A 39 9.851 -7.643 1.971 1.00 0.00 N ATOM 494 CA PRO A 39 9.178 -8.104 3.188 1.00 0.00 C ATOM 495 C PRO A 39 9.538 -7.259 4.406 1.00 0.00 C ATOM 496 O PRO A 39 8.951 -7.413 5.477 1.00 0.00 O ATOM 497 CB PRO A 39 9.694 -9.535 3.359 1.00 0.00 C ATOM 498 CG PRO A 39 11.012 -9.548 2.664 1.00 0.00 C ATOM 499 CD PRO A 39 10.881 -8.590 1.512 1.00 0.00 C ATOM 0 HA PRO A 39 8.093 -8.034 3.105 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.799 -9.795 4.412 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.007 -10.259 2.919 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.812 -9.241 3.338 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.258 -10.550 2.313 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.824 -8.086 1.299 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.579 -9.100 0.597 1.00 0.00 H new ATOM 507 N HIS A 40 10.507 -6.365 4.234 1.00 0.00 N ATOM 508 CA HIS A 40 10.945 -5.495 5.319 1.00 0.00 C ATOM 509 C HIS A 40 10.101 -4.225 5.372 1.00 0.00 C ATOM 510 O HIS A 40 10.601 -3.148 5.695 1.00 0.00 O ATOM 511 CB HIS A 40 12.421 -5.133 5.147 1.00 0.00 C ATOM 512 CG HIS A 40 13.357 -6.238 5.529 1.00 0.00 C ATOM 513 ND1 HIS A 40 13.778 -6.453 6.824 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.952 -7.194 4.778 1.00 0.00 C ATOM 515 CE1 HIS A 40 14.594 -7.492 6.853 1.00 0.00 C ATOM 516 NE2 HIS A 40 14.715 -7.960 5.624 1.00 0.00 N ATOM 0 H HIS A 40 11.003 -6.224 3.354 1.00 0.00 H new ATOM 0 HA HIS A 40 10.818 -6.034 6.258 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.601 -4.859 4.107 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.644 -4.254 5.752 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.846 -7.329 3.712 1.00 0.00 H new ATOM 0 HE1 HIS A 40 15.079 -7.890 7.732 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.283 -8.761 5.348 1.00 0.00 H new ATOM 524 N SER A 41 8.818 -4.359 5.050 1.00 0.00 N ATOM 525 CA SER A 41 7.905 -3.222 5.056 1.00 0.00 C ATOM 526 C SER A 41 7.304 -3.016 6.443 1.00 0.00 C ATOM 527 O SER A 41 6.982 -3.977 7.142 1.00 0.00 O ATOM 528 CB SER A 41 6.790 -3.432 4.031 1.00 0.00 C ATOM 529 OG SER A 41 6.215 -4.721 4.157 1.00 0.00 O ATOM 0 H SER A 41 8.387 -5.244 4.782 1.00 0.00 H new ATOM 0 HA SER A 41 8.472 -2.330 4.788 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.020 -2.672 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.189 -3.306 3.025 1.00 0.00 H new ATOM 0 HG SER A 41 5.619 -4.889 3.397 1.00 0.00 H new ATOM 535 N ASP A 42 7.157 -1.755 6.835 1.00 0.00 N ATOM 536 CA ASP A 42 6.595 -1.420 8.138 1.00 0.00 C ATOM 537 C ASP A 42 5.073 -1.332 8.066 1.00 0.00 C ATOM 538 O ASP A 42 4.380 -1.574 9.055 1.00 0.00 O ATOM 539 CB ASP A 42 7.171 -0.095 8.641 1.00 0.00 C ATOM 540 CG ASP A 42 6.686 0.255 10.034 1.00 0.00 C ATOM 541 OD1 ASP A 42 6.575 -0.664 10.872 1.00 0.00 O ATOM 542 OD2 ASP A 42 6.416 1.449 10.286 1.00 0.00 O ATOM 0 H ASP A 42 7.419 -0.948 6.269 1.00 0.00 H new ATOM 0 HA ASP A 42 6.864 -2.212 8.837 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.259 -0.152 8.642 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.895 0.703 7.952 1.00 0.00 H new ATOM 547 N PHE A 43 4.560 -0.984 6.891 1.00 0.00 N ATOM 548 CA PHE A 43 3.121 -0.862 6.691 1.00 0.00 C ATOM 549 C PHE A 43 2.442 -2.226 6.782 1.00 0.00 C ATOM 550 O PHE A 43 1.243 -2.317 7.049 1.00 0.00 O ATOM 551 CB PHE A 43 2.826 -0.223 5.332 1.00 0.00 C ATOM 552 CG PHE A 43 3.682 -0.758 4.220 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.392 -1.977 3.630 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.776 -0.040 3.764 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.178 -2.472 2.606 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.565 -0.530 2.740 1.00 0.00 C ATOM 557 CZ PHE A 43 5.266 -1.748 2.161 1.00 0.00 C ATOM 0 H PHE A 43 5.120 -0.781 6.063 1.00 0.00 H new ATOM 0 HA PHE A 43 2.722 -0.223 7.479 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.777 -0.386 5.083 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.973 0.855 5.407 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.542 -2.548 3.974 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.015 0.913 4.213 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.941 -3.424 2.155 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.415 0.039 2.393 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.882 -2.133 1.362 1.00 0.00 H new ATOM 567 N CYS A 44 3.216 -3.281 6.559 1.00 0.00 N ATOM 568 CA CYS A 44 2.691 -4.641 6.615 1.00 0.00 C ATOM 569 C CYS A 44 2.999 -5.288 7.961 1.00 0.00 C ATOM 570 O CYS A 44 2.276 -6.176 8.415 1.00 0.00 O ATOM 571 CB CYS A 44 3.279 -5.484 5.482 1.00 0.00 C ATOM 572 SG CYS A 44 2.313 -5.444 3.954 1.00 0.00 S ATOM 0 H CYS A 44 4.210 -3.222 6.338 1.00 0.00 H new ATOM 0 HA CYS A 44 1.609 -4.592 6.496 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.289 -5.134 5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.364 -6.517 5.819 1.00 0.00 H new ATOM 0 HG CYS A 44 2.590 -4.359 3.294 1.00 0.00 H new ATOM 578 N LEU A 45 4.077 -4.840 8.594 1.00 0.00 N ATOM 579 CA LEU A 45 4.484 -5.377 9.888 1.00 0.00 C ATOM 580 C LEU A 45 3.661 -4.761 11.015 1.00 0.00 C ATOM 581 O LEU A 45 3.085 -5.473 11.837 1.00 0.00 O ATOM 582 CB LEU A 45 5.972 -5.116 10.126 1.00 0.00 C ATOM 583 CG LEU A 45 6.643 -5.981 11.193 1.00 0.00 C ATOM 584 CD1 LEU A 45 5.866 -5.915 12.499 1.00 0.00 C ATOM 585 CD2 LEU A 45 6.763 -7.421 10.715 1.00 0.00 C ATOM 0 H LEU A 45 4.686 -4.106 8.232 1.00 0.00 H new ATOM 0 HA LEU A 45 4.308 -6.453 9.879 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.501 -5.261 9.184 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.097 -4.069 10.404 1.00 0.00 H new ATOM 0 HG LEU A 45 7.646 -5.593 11.370 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.358 -6.537 13.247 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.831 -4.884 12.850 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.851 -6.277 12.337 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.243 -8.022 11.487 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.770 -7.820 10.510 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.362 -7.454 9.805 1.00 0.00 H new ATOM 597 N GLY A 46 3.610 -3.433 11.046 1.00 0.00 N ATOM 598 CA GLY A 46 2.853 -2.744 12.075 1.00 0.00 C ATOM 599 C GLY A 46 1.360 -2.969 11.946 1.00 0.00 C ATOM 600 O GLY A 46 0.623 -2.865 12.927 1.00 0.00 O ATOM 0 H GLY A 46 4.079 -2.822 10.377 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.185 -3.085 13.056 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.062 -1.676 12.021 1.00 0.00 H new ATOM 604 N CYS A 47 0.912 -3.277 10.734 1.00 0.00 N ATOM 605 CA CYS A 47 -0.504 -3.515 10.480 1.00 0.00 C ATOM 606 C CYS A 47 -0.916 -4.905 10.956 1.00 0.00 C ATOM 607 O CYS A 47 -1.971 -5.075 11.567 1.00 0.00 O ATOM 608 CB CYS A 47 -0.808 -3.363 8.989 1.00 0.00 C ATOM 609 SG CYS A 47 -1.224 -1.676 8.489 1.00 0.00 S ATOM 0 H CYS A 47 1.509 -3.368 9.912 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.077 -2.775 11.038 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.057 -3.697 8.417 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.636 -4.022 8.729 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.365 -1.261 7.606 1.00 0.00 H new