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 32 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 35 CYS SG : rot -31:sc= 0.194 USER MOD Single : A 20 SER OG : rot 26:sc= 0.321 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0495 USER MOD Single : A 30 MET CE :methyl -163:sc= -0.0192 (180deg=-0.72) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 41 SER OG : rot -118:sc= 1.71 USER MOD Single : A 44 CYS SG : rot 78:sc= 0.212 USER MOD Single : A 47 CYS SG : rot 115:sc= 0.256 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.734 -4.440 -0.242 1.00 0.00 N ATOM 221 CA SER A 20 -2.841 -3.329 0.068 1.00 0.00 C ATOM 222 C SER A 20 -2.876 -3.005 1.559 1.00 0.00 C ATOM 223 O SER A 20 -3.770 -3.446 2.281 1.00 0.00 O ATOM 224 CB SER A 20 -3.231 -2.092 -0.743 1.00 0.00 C ATOM 225 OG SER A 20 -3.553 -2.438 -2.079 1.00 0.00 O ATOM 0 HA SER A 20 -1.826 -3.625 -0.199 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.085 -1.601 -0.275 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.409 -1.376 -0.738 1.00 0.00 H new ATOM 0 HG SER A 20 -3.859 -3.369 -2.111 1.00 0.00 H new ATOM 231 N SER A 21 -1.895 -2.230 2.013 1.00 0.00 N ATOM 232 CA SER A 21 -1.810 -1.850 3.418 1.00 0.00 C ATOM 233 C SER A 21 -1.398 -0.387 3.560 1.00 0.00 C ATOM 234 O SER A 21 -0.542 0.102 2.824 1.00 0.00 O ATOM 235 CB SER A 21 -0.810 -2.746 4.151 1.00 0.00 C ATOM 236 OG SER A 21 -1.285 -4.079 4.232 1.00 0.00 O ATOM 0 H SER A 21 -1.149 -1.854 1.428 1.00 0.00 H new ATOM 0 HA SER A 21 -2.796 -1.978 3.864 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.148 -2.729 3.631 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.635 -2.357 5.154 1.00 0.00 H new ATOM 0 HG SER A 21 -0.628 -4.632 4.703 1.00 0.00 H new ATOM 242 N TRP A 22 -2.016 0.304 4.511 1.00 0.00 N ATOM 243 CA TRP A 22 -1.715 1.711 4.751 1.00 0.00 C ATOM 244 C TRP A 22 -0.289 1.883 5.263 1.00 0.00 C ATOM 245 O TRP A 22 0.187 1.093 6.079 1.00 0.00 O ATOM 246 CB TRP A 22 -2.705 2.301 5.756 1.00 0.00 C ATOM 247 CG TRP A 22 -2.507 3.768 5.993 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.200 4.372 7.179 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.604 4.814 5.020 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.101 5.731 7.001 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.344 6.028 5.686 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.884 4.844 3.652 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.356 7.255 5.029 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.897 6.063 3.000 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.633 7.255 3.689 1.00 0.00 C ATOM 0 H TRP A 22 -2.728 -0.086 5.128 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.808 2.243 3.804 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.720 2.132 5.397 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.609 1.771 6.704 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.056 3.858 8.118 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -1.882 6.409 7.731 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.087 3.931 3.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.154 8.175 5.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.114 6.098 1.943 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.649 8.192 3.152 1.00 0.00 H new ATOM 266 N SER A 23 0.389 2.919 4.779 1.00 0.00 N ATOM 267 CA SER A 23 1.762 3.192 5.186 1.00 0.00 C ATOM 268 C SER A 23 1.894 4.609 5.736 1.00 0.00 C ATOM 269 O SER A 23 1.984 5.574 4.979 1.00 0.00 O ATOM 270 CB SER A 23 2.714 3.001 4.003 1.00 0.00 C ATOM 271 OG SER A 23 4.066 3.094 4.417 1.00 0.00 O ATOM 0 H SER A 23 0.009 3.583 4.104 1.00 0.00 H new ATOM 0 HA SER A 23 2.028 2.489 5.975 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.537 2.029 3.543 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.510 3.755 3.243 1.00 0.00 H new ATOM 0 HG SER A 23 4.654 2.967 3.644 1.00 0.00 H new ATOM 277 N ALA A 24 1.906 4.724 7.060 1.00 0.00 N ATOM 278 CA ALA A 24 2.029 6.021 7.713 1.00 0.00 C ATOM 279 C ALA A 24 3.303 6.737 7.276 1.00 0.00 C ATOM 280 O ALA A 24 3.291 7.939 7.013 1.00 0.00 O ATOM 281 CB ALA A 24 2.007 5.855 9.225 1.00 0.00 C ATOM 0 H ALA A 24 1.832 3.934 7.701 1.00 0.00 H new ATOM 0 HA ALA A 24 1.178 6.633 7.413 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.100 6.832 9.700 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.067 5.393 9.527 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.838 5.221 9.534 1.00 0.00 H new ATOM 287 N ASP A 25 4.399 5.990 7.201 1.00 0.00 N ATOM 288 CA ASP A 25 5.682 6.554 6.795 1.00 0.00 C ATOM 289 C ASP A 25 5.577 7.210 5.422 1.00 0.00 C ATOM 290 O ASP A 25 6.154 8.272 5.184 1.00 0.00 O ATOM 291 CB ASP A 25 6.757 5.466 6.773 1.00 0.00 C ATOM 292 CG ASP A 25 8.139 6.013 7.073 1.00 0.00 C ATOM 293 OD1 ASP A 25 8.340 6.541 8.187 1.00 0.00 O ATOM 294 OD2 ASP A 25 9.020 5.911 6.194 1.00 0.00 O ATOM 0 H ASP A 25 4.425 4.993 7.416 1.00 0.00 H new ATOM 0 HA ASP A 25 5.962 7.317 7.522 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.507 4.697 7.504 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.764 4.985 5.795 1.00 0.00 H new ATOM 299 N LEU A 26 4.838 6.571 4.521 1.00 0.00 N ATOM 300 CA LEU A 26 4.658 7.092 3.171 1.00 0.00 C ATOM 301 C LEU A 26 3.301 7.774 3.026 1.00 0.00 C ATOM 302 O LEU A 26 2.899 8.152 1.926 1.00 0.00 O ATOM 303 CB LEU A 26 4.785 5.963 2.146 1.00 0.00 C ATOM 304 CG LEU A 26 6.082 5.155 2.196 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.065 4.053 1.148 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.286 6.065 1.996 1.00 0.00 C ATOM 0 H LEU A 26 4.354 5.691 4.701 1.00 0.00 H new ATOM 0 HA LEU A 26 5.437 7.832 2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.948 5.278 2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.685 6.392 1.149 1.00 0.00 H new ATOM 0 HG LEU A 26 6.161 4.692 3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.996 3.488 1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.225 3.385 1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.962 4.495 0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.200 5.473 2.035 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.213 6.557 1.026 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.308 6.818 2.784 1.00 0.00 H new ATOM 318 N ASP A 27 2.601 7.930 4.145 1.00 0.00 N ATOM 319 CA ASP A 27 1.291 8.570 4.144 1.00 0.00 C ATOM 320 C ASP A 27 0.468 8.120 2.941 1.00 0.00 C ATOM 321 O ASP A 27 -0.259 8.913 2.341 1.00 0.00 O ATOM 322 CB ASP A 27 1.443 10.092 4.134 1.00 0.00 C ATOM 323 CG ASP A 27 0.107 10.807 4.171 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.761 10.402 4.973 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.072 11.771 3.397 1.00 0.00 O ATOM 0 H ASP A 27 2.919 7.622 5.064 1.00 0.00 H new ATOM 0 HA ASP A 27 0.767 8.272 5.052 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.041 10.400 4.992 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.989 10.394 3.240 1.00 0.00 H new ATOM 330 N LYS A 28 0.587 6.844 2.592 1.00 0.00 N ATOM 331 CA LYS A 28 -0.146 6.287 1.461 1.00 0.00 C ATOM 332 C LYS A 28 -0.233 4.768 1.564 1.00 0.00 C ATOM 333 O LYS A 28 0.510 4.144 2.322 1.00 0.00 O ATOM 334 CB LYS A 28 0.529 6.682 0.146 1.00 0.00 C ATOM 335 CG LYS A 28 1.830 5.942 -0.117 1.00 0.00 C ATOM 336 CD LYS A 28 2.301 6.135 -1.548 1.00 0.00 C ATOM 337 CE LYS A 28 3.817 6.059 -1.651 1.00 0.00 C ATOM 338 NZ LYS A 28 4.260 5.622 -3.004 1.00 0.00 N ATOM 0 H LYS A 28 1.185 6.175 3.077 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.157 6.693 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.160 6.493 -0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.726 7.754 0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.597 6.297 0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.692 4.879 0.081 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.853 5.373 -2.185 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.958 7.101 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.246 7.036 -1.426 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.197 5.364 -0.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.299 5.583 -3.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.872 4.679 -3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.919 6.299 -3.716 1.00 0.00 H new ATOM 352 N CYS A 29 -1.143 4.179 0.796 1.00 0.00 N ATOM 353 CA CYS A 29 -1.326 2.732 0.800 1.00 0.00 C ATOM 354 C CYS A 29 -0.318 2.054 -0.123 1.00 0.00 C ATOM 355 O CYS A 29 0.134 2.643 -1.104 1.00 0.00 O ATOM 356 CB CYS A 29 -2.750 2.376 0.370 1.00 0.00 C ATOM 357 SG CYS A 29 -3.205 3.000 -1.264 1.00 0.00 S ATOM 0 H CYS A 29 -1.765 4.681 0.163 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.161 2.372 1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.860 1.292 0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.450 2.772 1.106 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.425 2.646 -1.539 1.00 0.00 H new ATOM 363 N MET A 30 0.030 0.812 0.200 1.00 0.00 N ATOM 364 CA MET A 30 0.985 0.054 -0.600 1.00 0.00 C ATOM 365 C MET A 30 0.399 -1.292 -1.014 1.00 0.00 C ATOM 366 O MET A 30 -0.272 -1.957 -0.224 1.00 0.00 O ATOM 367 CB MET A 30 2.282 -0.159 0.182 1.00 0.00 C ATOM 368 CG MET A 30 2.939 1.135 0.635 1.00 0.00 C ATOM 369 SD MET A 30 3.470 2.164 -0.747 1.00 0.00 S ATOM 370 CE MET A 30 5.151 1.587 -0.972 1.00 0.00 C ATOM 0 H MET A 30 -0.335 0.310 1.009 1.00 0.00 H new ATOM 0 HA MET A 30 1.203 0.627 -1.501 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.072 -0.776 1.056 1.00 0.00 H new ATOM 0 HB3 MET A 30 2.984 -0.715 -0.439 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.239 1.697 1.253 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.800 0.901 1.261 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.707 2.310 -1.568 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.630 1.473 0.001 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.140 0.626 -1.486 1.00 0.00 H new ATOM 380 N ASP A 31 0.656 -1.688 -2.256 1.00 0.00 N ATOM 381 CA ASP A 31 0.155 -2.956 -2.773 1.00 0.00 C ATOM 382 C ASP A 31 1.068 -4.108 -2.366 1.00 0.00 C ATOM 383 O ASP A 31 2.276 -3.930 -2.209 1.00 0.00 O ATOM 384 CB ASP A 31 0.037 -2.897 -4.297 1.00 0.00 C ATOM 385 CG ASP A 31 -0.956 -1.850 -4.761 1.00 0.00 C ATOM 386 OD1 ASP A 31 -0.752 -0.659 -4.446 1.00 0.00 O ATOM 387 OD2 ASP A 31 -1.938 -2.221 -5.438 1.00 0.00 O ATOM 0 H ASP A 31 1.208 -1.149 -2.923 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.832 -3.130 -2.345 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.015 -2.681 -4.726 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.267 -3.874 -4.673 1.00 0.00 H new ATOM 392 N CYS A 32 0.482 -5.288 -2.194 1.00 0.00 N ATOM 393 CA CYS A 32 1.242 -6.469 -1.803 1.00 0.00 C ATOM 394 C CYS A 32 2.483 -6.631 -2.674 1.00 0.00 C ATOM 395 O CYS A 32 3.557 -6.979 -2.184 1.00 0.00 O ATOM 396 CB CYS A 32 0.367 -7.720 -1.902 1.00 0.00 C ATOM 397 SG CYS A 32 -0.546 -8.104 -0.389 1.00 0.00 S ATOM 0 H CYS A 32 -0.517 -5.452 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 32 1.562 -6.339 -0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.343 -7.590 -2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.997 -8.571 -2.160 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.258 -9.176 -0.572 1.00 0.00 H new ATOM 403 N ALA A 33 2.326 -6.379 -3.970 1.00 0.00 N ATOM 404 CA ALA A 33 3.434 -6.496 -4.910 1.00 0.00 C ATOM 405 C ALA A 33 4.718 -5.920 -4.321 1.00 0.00 C ATOM 406 O ALA A 33 5.819 -6.304 -4.714 1.00 0.00 O ATOM 407 CB ALA A 33 3.092 -5.799 -6.218 1.00 0.00 C ATOM 0 H ALA A 33 1.443 -6.093 -4.392 1.00 0.00 H new ATOM 0 HA ALA A 33 3.600 -7.555 -5.108 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.928 -5.894 -6.911 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.205 -6.259 -6.654 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.897 -4.744 -6.028 1.00 0.00 H new ATOM 413 N SER A 34 4.568 -4.997 -3.377 1.00 0.00 N ATOM 414 CA SER A 34 5.715 -4.365 -2.737 1.00 0.00 C ATOM 415 C SER A 34 6.205 -5.197 -1.555 1.00 0.00 C ATOM 416 O SER A 34 7.405 -5.268 -1.287 1.00 0.00 O ATOM 417 CB SER A 34 5.351 -2.955 -2.266 1.00 0.00 C ATOM 418 OG SER A 34 4.746 -2.210 -3.309 1.00 0.00 O ATOM 0 H SER A 34 3.663 -4.670 -3.038 1.00 0.00 H new ATOM 0 HA SER A 34 6.518 -4.299 -3.471 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.671 -3.016 -1.416 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.248 -2.441 -1.920 1.00 0.00 H new ATOM 0 HG SER A 34 4.521 -1.314 -2.983 1.00 0.00 H new ATOM 424 N CYS A 35 5.268 -5.824 -0.853 1.00 0.00 N ATOM 425 CA CYS A 35 5.602 -6.651 0.301 1.00 0.00 C ATOM 426 C CYS A 35 6.297 -7.937 -0.134 1.00 0.00 C ATOM 427 O CYS A 35 7.131 -8.480 0.591 1.00 0.00 O ATOM 428 CB CYS A 35 4.341 -6.983 1.099 1.00 0.00 C ATOM 429 SG CYS A 35 3.277 -8.219 0.318 1.00 0.00 S ATOM 0 H CYS A 35 4.271 -5.776 -1.063 1.00 0.00 H new ATOM 0 HA CYS A 35 6.286 -6.087 0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.633 -7.342 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.768 -6.068 1.249 1.00 0.00 H new ATOM 0 HG CYS A 35 3.378 -8.124 -0.975 1.00 0.00 H new ATOM 435 N ARG A 36 5.947 -8.419 -1.322 1.00 0.00 N ATOM 436 CA ARG A 36 6.535 -9.643 -1.853 1.00 0.00 C ATOM 437 C ARG A 36 8.058 -9.550 -1.873 1.00 0.00 C ATOM 438 O ARG A 36 8.750 -10.435 -1.372 1.00 0.00 O ATOM 439 CB ARG A 36 6.011 -9.915 -3.264 1.00 0.00 C ATOM 440 CG ARG A 36 4.732 -10.735 -3.292 1.00 0.00 C ATOM 441 CD ARG A 36 4.990 -12.184 -2.910 1.00 0.00 C ATOM 442 NE ARG A 36 5.658 -12.921 -3.979 1.00 0.00 N ATOM 443 CZ ARG A 36 5.025 -13.411 -5.040 1.00 0.00 C ATOM 444 NH1 ARG A 36 3.717 -13.242 -5.172 1.00 0.00 N ATOM 445 NH2 ARG A 36 5.702 -14.070 -5.971 1.00 0.00 N ATOM 0 H ARG A 36 5.259 -7.981 -1.935 1.00 0.00 H new ATOM 0 HA ARG A 36 6.247 -10.468 -1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.834 -8.964 -3.766 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.780 -10.437 -3.833 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.005 -10.301 -2.606 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.294 -10.693 -4.289 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.602 -12.218 -2.009 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.044 -12.670 -2.671 1.00 0.00 H new ATOM 0 HE ARG A 36 6.665 -13.068 -3.908 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.194 -12.735 -4.458 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.234 -13.619 -5.987 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.709 -14.201 -5.873 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.216 -14.446 -6.785 1.00 0.00 H new ATOM 459 N ALA A 37 8.572 -8.473 -2.457 1.00 0.00 N ATOM 460 CA ALA A 37 10.012 -8.263 -2.541 1.00 0.00 C ATOM 461 C ALA A 37 10.574 -7.766 -1.214 1.00 0.00 C ATOM 462 O ALA A 37 11.649 -8.187 -0.787 1.00 0.00 O ATOM 463 CB ALA A 37 10.338 -7.280 -3.656 1.00 0.00 C ATOM 0 H ALA A 37 8.012 -7.732 -2.879 1.00 0.00 H new ATOM 0 HA ALA A 37 10.481 -9.221 -2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.417 -7.133 -3.707 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.980 -7.676 -4.606 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.851 -6.326 -3.454 1.00 0.00 H new ATOM 469 N ARG A 38 9.839 -6.868 -0.565 1.00 0.00 N ATOM 470 CA ARG A 38 10.265 -6.312 0.713 1.00 0.00 C ATOM 471 C ARG A 38 9.287 -6.687 1.822 1.00 0.00 C ATOM 472 O ARG A 38 8.386 -5.925 2.173 1.00 0.00 O ATOM 473 CB ARG A 38 10.385 -4.790 0.617 1.00 0.00 C ATOM 474 CG ARG A 38 10.755 -4.294 -0.771 1.00 0.00 C ATOM 475 CD ARG A 38 10.702 -2.777 -0.854 1.00 0.00 C ATOM 476 NE ARG A 38 11.192 -2.281 -2.137 1.00 0.00 N ATOM 477 CZ ARG A 38 12.481 -2.135 -2.425 1.00 0.00 C ATOM 478 NH1 ARG A 38 13.404 -2.446 -1.525 1.00 0.00 N ATOM 479 NH2 ARG A 38 12.848 -1.678 -3.615 1.00 0.00 N ATOM 0 H ARG A 38 8.946 -6.510 -0.904 1.00 0.00 H new ATOM 0 HA ARG A 38 11.241 -6.732 0.956 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.438 -4.340 0.914 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.137 -4.448 1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.757 -4.638 -1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.074 -4.723 -1.505 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.676 -2.442 -0.704 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.298 -2.349 -0.048 1.00 0.00 H new ATOM 0 HE ARG A 38 10.507 -2.033 -2.851 1.00 0.00 H new ATOM 0 HH11 ARG A 38 13.125 -2.798 -0.609 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.393 -2.333 -1.749 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.141 -1.438 -4.310 1.00 0.00 H new ATOM 0 HH22 ARG A 38 13.838 -1.566 -3.835 1.00 0.00 H new ATOM 493 N PRO A 39 9.466 -7.890 2.388 1.00 0.00 N ATOM 494 CA PRO A 39 8.609 -8.394 3.465 1.00 0.00 C ATOM 495 C PRO A 39 8.818 -7.639 4.774 1.00 0.00 C ATOM 496 O PRO A 39 7.973 -7.680 5.668 1.00 0.00 O ATOM 497 CB PRO A 39 9.047 -9.853 3.614 1.00 0.00 C ATOM 498 CG PRO A 39 10.450 -9.880 3.114 1.00 0.00 C ATOM 499 CD PRO A 39 10.519 -8.851 2.020 1.00 0.00 C ATOM 0 HA PRO A 39 7.551 -8.274 3.233 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.990 -10.179 4.652 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.408 -10.519 3.035 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.154 -9.648 3.913 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.711 -10.869 2.737 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.499 -8.376 1.977 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.335 -9.293 1.041 1.00 0.00 H new ATOM 507 N HIS A 40 9.949 -6.949 4.879 1.00 0.00 N ATOM 508 CA HIS A 40 10.269 -6.183 6.079 1.00 0.00 C ATOM 509 C HIS A 40 9.672 -4.781 6.003 1.00 0.00 C ATOM 510 O HIS A 40 10.306 -3.803 6.401 1.00 0.00 O ATOM 511 CB HIS A 40 11.784 -6.095 6.265 1.00 0.00 C ATOM 512 CG HIS A 40 12.444 -7.428 6.438 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.092 -8.320 7.429 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.439 -8.021 5.738 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.843 -9.402 7.332 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.669 -9.246 6.313 1.00 0.00 N ATOM 0 H HIS A 40 10.659 -6.904 4.148 1.00 0.00 H new ATOM 0 HA HIS A 40 9.835 -6.698 6.936 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.219 -5.593 5.401 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.000 -5.476 7.136 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.956 -7.607 4.885 1.00 0.00 H new ATOM 0 HE1 HIS A 40 12.791 -10.267 7.976 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.364 -9.925 6.004 1.00 0.00 H new ATOM 524 N SER A 41 8.449 -4.690 5.489 1.00 0.00 N ATOM 525 CA SER A 41 7.769 -3.407 5.357 1.00 0.00 C ATOM 526 C SER A 41 7.057 -3.034 6.654 1.00 0.00 C ATOM 527 O SER A 41 6.482 -3.889 7.328 1.00 0.00 O ATOM 528 CB SER A 41 6.762 -3.456 4.206 1.00 0.00 C ATOM 529 OG SER A 41 7.405 -3.258 2.958 1.00 0.00 O ATOM 0 H SER A 41 7.909 -5.489 5.157 1.00 0.00 H new ATOM 0 HA SER A 41 8.519 -2.646 5.142 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.251 -4.419 4.207 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.000 -2.690 4.352 1.00 0.00 H new ATOM 0 HG SER A 41 7.050 -2.450 2.531 1.00 0.00 H new ATOM 535 N ASP A 42 7.101 -1.751 6.997 1.00 0.00 N ATOM 536 CA ASP A 42 6.461 -1.262 8.212 1.00 0.00 C ATOM 537 C ASP A 42 4.942 -1.300 8.078 1.00 0.00 C ATOM 538 O ASP A 42 4.233 -1.638 9.027 1.00 0.00 O ATOM 539 CB ASP A 42 6.923 0.163 8.520 1.00 0.00 C ATOM 540 CG ASP A 42 6.924 1.049 7.290 1.00 0.00 C ATOM 541 OD1 ASP A 42 7.747 0.805 6.383 1.00 0.00 O ATOM 542 OD2 ASP A 42 6.102 1.987 7.234 1.00 0.00 O ATOM 0 H ASP A 42 7.573 -1.031 6.450 1.00 0.00 H new ATOM 0 HA ASP A 42 6.752 -1.915 9.035 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.270 0.598 9.277 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.927 0.133 8.944 1.00 0.00 H new ATOM 547 N PHE A 43 4.448 -0.950 6.895 1.00 0.00 N ATOM 548 CA PHE A 43 3.013 -0.942 6.638 1.00 0.00 C ATOM 549 C PHE A 43 2.448 -2.360 6.657 1.00 0.00 C ATOM 550 O PHE A 43 1.240 -2.557 6.786 1.00 0.00 O ATOM 551 CB PHE A 43 2.719 -0.282 5.289 1.00 0.00 C ATOM 552 CG PHE A 43 3.549 -0.826 4.162 1.00 0.00 C ATOM 553 CD1 PHE A 43 4.798 -0.295 3.885 1.00 0.00 C ATOM 554 CD2 PHE A 43 3.081 -1.870 3.380 1.00 0.00 C ATOM 555 CE1 PHE A 43 5.564 -0.793 2.848 1.00 0.00 C ATOM 556 CE2 PHE A 43 3.843 -2.372 2.341 1.00 0.00 C ATOM 557 CZ PHE A 43 5.086 -1.834 2.076 1.00 0.00 C ATOM 0 H PHE A 43 5.021 -0.668 6.099 1.00 0.00 H new ATOM 0 HA PHE A 43 2.531 -0.368 7.429 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.664 -0.416 5.050 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.893 0.791 5.373 1.00 0.00 H new ATOM 0 HD1 PHE A 43 5.178 0.518 4.486 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.110 -2.296 3.584 1.00 0.00 H new ATOM 0 HE1 PHE A 43 6.535 -0.369 2.641 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.466 -3.184 1.737 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.684 -2.226 1.267 1.00 0.00 H new ATOM 567 N CYS A 44 3.332 -3.343 6.527 1.00 0.00 N ATOM 568 CA CYS A 44 2.923 -4.743 6.528 1.00 0.00 C ATOM 569 C CYS A 44 3.141 -5.372 7.900 1.00 0.00 C ATOM 570 O CYS A 44 2.448 -6.318 8.279 1.00 0.00 O ATOM 571 CB CYS A 44 3.700 -5.524 5.467 1.00 0.00 C ATOM 572 SG CYS A 44 2.904 -5.556 3.844 1.00 0.00 S ATOM 0 H CYS A 44 4.336 -3.197 6.420 1.00 0.00 H new ATOM 0 HA CYS A 44 1.859 -4.785 6.294 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.693 -5.087 5.364 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.837 -6.549 5.813 1.00 0.00 H new ATOM 0 HG CYS A 44 3.100 -4.420 3.242 1.00 0.00 H new ATOM 578 N LEU A 45 4.108 -4.843 8.641 1.00 0.00 N ATOM 579 CA LEU A 45 4.419 -5.354 9.972 1.00 0.00 C ATOM 580 C LEU A 45 3.450 -4.797 11.009 1.00 0.00 C ATOM 581 O LEU A 45 2.855 -5.546 11.782 1.00 0.00 O ATOM 582 CB LEU A 45 5.856 -4.994 10.355 1.00 0.00 C ATOM 583 CG LEU A 45 6.456 -5.779 11.521 1.00 0.00 C ATOM 584 CD1 LEU A 45 7.023 -7.105 11.038 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.532 -4.959 12.218 1.00 0.00 C ATOM 0 H LEU A 45 4.690 -4.060 8.343 1.00 0.00 H new ATOM 0 HA LEU A 45 4.316 -6.439 9.951 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.491 -5.139 9.481 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.890 -3.933 10.602 1.00 0.00 H new ATOM 0 HG LEU A 45 5.663 -5.987 12.239 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.446 -7.649 11.883 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.228 -7.698 10.586 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.803 -6.920 10.299 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.948 -5.533 13.046 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.324 -4.719 11.508 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.096 -4.036 12.600 1.00 0.00 H new ATOM 597 N GLY A 46 3.295 -3.476 11.018 1.00 0.00 N ATOM 598 CA GLY A 46 2.395 -2.841 11.962 1.00 0.00 C ATOM 599 C GLY A 46 0.943 -3.200 11.712 1.00 0.00 C ATOM 600 O GLY A 46 0.105 -3.087 12.607 1.00 0.00 O ATOM 0 H GLY A 46 3.777 -2.835 10.388 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.669 -3.135 12.975 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.514 -1.759 11.901 1.00 0.00 H new ATOM 604 N CYS A 47 0.645 -3.633 10.492 1.00 0.00 N ATOM 605 CA CYS A 47 -0.716 -4.007 10.125 1.00 0.00 C ATOM 606 C CYS A 47 -1.048 -5.409 10.626 1.00 0.00 C ATOM 607 O CYS A 47 -2.086 -5.625 11.251 1.00 0.00 O ATOM 608 CB CYS A 47 -0.894 -3.939 8.607 1.00 0.00 C ATOM 609 SG CYS A 47 -1.446 -2.328 8.000 1.00 0.00 S ATOM 0 H CYS A 47 1.327 -3.734 9.741 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.400 -3.301 10.596 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.053 -4.190 8.129 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.616 -4.697 8.302 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.519 -1.804 7.254 1.00 0.00 H new