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 79:sc= 0.0574 USER MOD Single : A 20 SER OG : rot 39:sc= -0.787 USER MOD Single : A 23 SER OG : rot -50:sc= -0.0855 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0804 USER MOD Single : A 30 MET CE :methyl -178:sc= 0 (180deg=-0.00767) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -87:sc= 1.2 USER MOD Single : A 35 CYS SG : rot -50:sc= -0.0404 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot -156:sc= 1.2 USER MOD Single : A 47 CYS SG : rot 113:sc= 0.341 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.626 -4.540 -0.287 1.00 0.00 N ATOM 221 CA SER A 20 -2.713 -3.444 0.017 1.00 0.00 C ATOM 222 C SER A 20 -2.718 -3.131 1.510 1.00 0.00 C ATOM 223 O SER A 20 -3.609 -3.562 2.243 1.00 0.00 O ATOM 224 CB SER A 20 -3.097 -2.196 -0.779 1.00 0.00 C ATOM 225 OG SER A 20 -2.946 -2.412 -2.171 1.00 0.00 O ATOM 0 HA SER A 20 -1.707 -3.752 -0.268 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.130 -1.925 -0.560 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.474 -1.357 -0.468 1.00 0.00 H new ATOM 0 HG SER A 20 -3.240 -3.320 -2.395 1.00 0.00 H new ATOM 231 N SER A 21 -1.717 -2.378 1.955 1.00 0.00 N ATOM 232 CA SER A 21 -1.604 -2.010 3.361 1.00 0.00 C ATOM 233 C SER A 21 -1.280 -0.526 3.509 1.00 0.00 C ATOM 234 O SER A 21 -0.406 0.001 2.822 1.00 0.00 O ATOM 235 CB SER A 21 -0.523 -2.850 4.044 1.00 0.00 C ATOM 236 OG SER A 21 -1.019 -4.130 4.396 1.00 0.00 O ATOM 0 H SER A 21 -0.973 -2.011 1.362 1.00 0.00 H new ATOM 0 HA SER A 21 -2.563 -2.205 3.841 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.333 -2.959 3.378 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.168 -2.336 4.937 1.00 0.00 H new ATOM 0 HG SER A 21 -0.309 -4.648 4.829 1.00 0.00 H new ATOM 242 N TRP A 22 -1.991 0.140 4.411 1.00 0.00 N ATOM 243 CA TRP A 22 -1.780 1.564 4.651 1.00 0.00 C ATOM 244 C TRP A 22 -0.409 1.814 5.269 1.00 0.00 C ATOM 245 O TRP A 22 0.114 0.975 6.002 1.00 0.00 O ATOM 246 CB TRP A 22 -2.875 2.115 5.566 1.00 0.00 C ATOM 247 CG TRP A 22 -2.730 3.580 5.849 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.534 4.164 7.068 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.772 4.645 4.893 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.452 5.528 6.927 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.594 5.849 5.603 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.941 4.700 3.507 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.582 7.090 4.972 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.929 5.932 2.883 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.749 7.114 3.615 1.00 0.00 C ATOM 0 H TRP A 22 -2.718 -0.282 4.988 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.824 2.080 3.692 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.847 1.935 5.107 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.861 1.567 6.508 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.455 3.632 8.005 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.309 6.194 7.686 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.079 3.795 2.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.446 8.002 5.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.061 5.986 1.812 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.742 8.062 3.097 1.00 0.00 H new ATOM 266 N SER A 23 0.167 2.974 4.970 1.00 0.00 N ATOM 267 CA SER A 23 1.479 3.333 5.494 1.00 0.00 C ATOM 268 C SER A 23 1.435 4.692 6.185 1.00 0.00 C ATOM 269 O SER A 23 1.228 5.721 5.542 1.00 0.00 O ATOM 270 CB SER A 23 2.514 3.355 4.366 1.00 0.00 C ATOM 271 OG SER A 23 3.827 3.200 4.876 1.00 0.00 O ATOM 0 H SER A 23 -0.255 3.681 4.368 1.00 0.00 H new ATOM 0 HA SER A 23 1.768 2.581 6.228 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.300 2.556 3.656 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.441 4.295 3.820 1.00 0.00 H new ATOM 0 HG SER A 23 3.970 3.833 5.610 1.00 0.00 H new ATOM 277 N ALA A 24 1.631 4.687 7.500 1.00 0.00 N ATOM 278 CA ALA A 24 1.615 5.919 8.279 1.00 0.00 C ATOM 279 C ALA A 24 2.813 6.800 7.938 1.00 0.00 C ATOM 280 O ALA A 24 2.683 8.017 7.807 1.00 0.00 O ATOM 281 CB ALA A 24 1.598 5.602 9.767 1.00 0.00 C ATOM 0 H ALA A 24 1.803 3.844 8.048 1.00 0.00 H new ATOM 0 HA ALA A 24 0.709 6.469 8.025 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.586 6.531 10.337 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.708 5.019 10.005 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.488 5.028 10.027 1.00 0.00 H new ATOM 287 N ASP A 25 3.977 6.177 7.795 1.00 0.00 N ATOM 288 CA ASP A 25 5.198 6.905 7.468 1.00 0.00 C ATOM 289 C ASP A 25 5.096 7.546 6.088 1.00 0.00 C ATOM 290 O ASP A 25 5.294 8.752 5.936 1.00 0.00 O ATOM 291 CB ASP A 25 6.406 5.967 7.520 1.00 0.00 C ATOM 292 CG ASP A 25 7.683 6.689 7.901 1.00 0.00 C ATOM 293 OD1 ASP A 25 8.361 7.214 6.993 1.00 0.00 O ATOM 294 OD2 ASP A 25 8.006 6.728 9.107 1.00 0.00 O ATOM 0 H ASP A 25 4.101 5.170 7.900 1.00 0.00 H new ATOM 0 HA ASP A 25 5.329 7.695 8.207 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.214 5.171 8.239 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.536 5.493 6.547 1.00 0.00 H new ATOM 299 N LEU A 26 4.786 6.732 5.085 1.00 0.00 N ATOM 300 CA LEU A 26 4.659 7.220 3.715 1.00 0.00 C ATOM 301 C LEU A 26 3.323 7.929 3.512 1.00 0.00 C ATOM 302 O LEU A 26 3.146 8.676 2.550 1.00 0.00 O ATOM 303 CB LEU A 26 4.789 6.060 2.726 1.00 0.00 C ATOM 304 CG LEU A 26 5.984 5.130 2.936 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.893 3.927 2.010 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.289 5.879 2.713 1.00 0.00 C ATOM 0 H LEU A 26 4.618 5.732 5.194 1.00 0.00 H new ATOM 0 HA LEU A 26 5.461 7.936 3.534 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.878 5.464 2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.848 6.472 1.719 1.00 0.00 H new ATOM 0 HG LEU A 26 5.965 4.773 3.966 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.752 3.276 2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.976 3.376 2.218 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.886 4.265 0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.129 5.201 2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.317 6.266 1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.358 6.708 3.418 1.00 0.00 H new ATOM 318 N ASP A 27 2.389 7.692 4.426 1.00 0.00 N ATOM 319 CA ASP A 27 1.070 8.310 4.349 1.00 0.00 C ATOM 320 C ASP A 27 0.362 7.921 3.056 1.00 0.00 C ATOM 321 O ASP A 27 -0.328 8.737 2.443 1.00 0.00 O ATOM 322 CB ASP A 27 1.191 9.832 4.441 1.00 0.00 C ATOM 323 CG ASP A 27 -0.156 10.525 4.384 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.136 9.960 4.912 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.231 11.632 3.809 1.00 0.00 O ATOM 0 H ASP A 27 2.520 7.077 5.229 1.00 0.00 H new ATOM 0 HA ASP A 27 0.477 7.949 5.189 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.694 10.098 5.371 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.817 10.194 3.625 1.00 0.00 H new ATOM 330 N LYS A 28 0.537 6.670 2.645 1.00 0.00 N ATOM 331 CA LYS A 28 -0.085 6.171 1.424 1.00 0.00 C ATOM 332 C LYS A 28 -0.315 4.665 1.507 1.00 0.00 C ATOM 333 O LYS A 28 0.100 4.016 2.469 1.00 0.00 O ATOM 334 CB LYS A 28 0.789 6.498 0.211 1.00 0.00 C ATOM 335 CG LYS A 28 2.133 5.789 0.221 1.00 0.00 C ATOM 336 CD LYS A 28 2.673 5.600 -1.186 1.00 0.00 C ATOM 337 CE LYS A 28 4.193 5.549 -1.197 1.00 0.00 C ATOM 338 NZ LYS A 28 4.752 5.934 -2.522 1.00 0.00 N ATOM 0 H LYS A 28 1.105 5.982 3.140 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.051 6.663 1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.251 6.227 -0.698 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.956 7.575 0.173 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.845 6.366 0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.030 4.818 0.706 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.274 4.678 -1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.331 6.417 -1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.584 6.217 -0.430 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.524 4.542 -0.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.790 5.886 -2.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.399 5.281 -3.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.457 6.904 -2.755 1.00 0.00 H new ATOM 352 N CYS A 29 -0.976 4.116 0.495 1.00 0.00 N ATOM 353 CA CYS A 29 -1.261 2.686 0.453 1.00 0.00 C ATOM 354 C CYS A 29 -0.181 1.939 -0.323 1.00 0.00 C ATOM 355 O CYS A 29 0.310 2.422 -1.343 1.00 0.00 O ATOM 356 CB CYS A 29 -2.629 2.435 -0.182 1.00 0.00 C ATOM 357 SG CYS A 29 -2.830 3.177 -1.819 1.00 0.00 S ATOM 0 H CYS A 29 -1.325 4.639 -0.308 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.271 2.313 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.790 1.360 -0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.402 2.826 0.480 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.018 2.908 -2.275 1.00 0.00 H new ATOM 363 N MET A 30 0.184 0.759 0.167 1.00 0.00 N ATOM 364 CA MET A 30 1.206 -0.054 -0.482 1.00 0.00 C ATOM 365 C MET A 30 0.621 -1.375 -0.971 1.00 0.00 C ATOM 366 O MET A 30 0.056 -2.141 -0.190 1.00 0.00 O ATOM 367 CB MET A 30 2.363 -0.321 0.483 1.00 0.00 C ATOM 368 CG MET A 30 2.964 0.942 1.077 1.00 0.00 C ATOM 369 SD MET A 30 3.410 2.156 -0.180 1.00 0.00 S ATOM 370 CE MET A 30 5.069 1.623 -0.592 1.00 0.00 C ATOM 0 H MET A 30 -0.212 0.345 1.011 1.00 0.00 H new ATOM 0 HA MET A 30 1.581 0.498 -1.344 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.010 -0.961 1.292 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.143 -0.872 -0.042 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.251 1.388 1.770 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.850 0.681 1.655 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.495 2.299 -1.334 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.688 1.633 0.305 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.036 0.612 -0.999 1.00 0.00 H new ATOM 380 N ASP A 31 0.759 -1.635 -2.266 1.00 0.00 N ATOM 381 CA ASP A 31 0.245 -2.864 -2.858 1.00 0.00 C ATOM 382 C ASP A 31 1.060 -4.070 -2.402 1.00 0.00 C ATOM 383 O ASP A 31 2.247 -3.950 -2.098 1.00 0.00 O ATOM 384 CB ASP A 31 0.266 -2.767 -4.385 1.00 0.00 C ATOM 385 CG ASP A 31 -0.696 -3.739 -5.040 1.00 0.00 C ATOM 386 OD1 ASP A 31 -0.321 -4.917 -5.217 1.00 0.00 O ATOM 387 OD2 ASP A 31 -1.824 -3.322 -5.374 1.00 0.00 O ATOM 0 H ASP A 31 1.223 -1.011 -2.926 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.784 -2.996 -2.523 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.011 -1.751 -4.685 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.276 -2.962 -4.745 1.00 0.00 H new ATOM 392 N CYS A 32 0.414 -5.230 -2.355 1.00 0.00 N ATOM 393 CA CYS A 32 1.078 -6.458 -1.933 1.00 0.00 C ATOM 394 C CYS A 32 2.459 -6.577 -2.571 1.00 0.00 C ATOM 395 O CYS A 32 3.422 -6.978 -1.919 1.00 0.00 O ATOM 396 CB CYS A 32 0.227 -7.675 -2.300 1.00 0.00 C ATOM 397 SG CYS A 32 -1.143 -7.987 -1.163 1.00 0.00 S ATOM 0 H CYS A 32 -0.568 -5.346 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 32 1.200 -6.422 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.173 -7.536 -3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.867 -8.557 -2.331 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.805 -9.034 -1.558 1.00 0.00 H new ATOM 403 N ALA A 33 2.545 -6.226 -3.850 1.00 0.00 N ATOM 404 CA ALA A 33 3.807 -6.292 -4.576 1.00 0.00 C ATOM 405 C ALA A 33 4.964 -5.796 -3.714 1.00 0.00 C ATOM 406 O ALA A 33 6.056 -6.363 -3.739 1.00 0.00 O ATOM 407 CB ALA A 33 3.720 -5.483 -5.862 1.00 0.00 C ATOM 0 H ALA A 33 1.756 -5.893 -4.404 1.00 0.00 H new ATOM 0 HA ALA A 33 3.998 -7.335 -4.828 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.670 -5.542 -6.394 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.926 -5.885 -6.492 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.502 -4.442 -5.623 1.00 0.00 H new ATOM 413 N SER A 34 4.716 -4.735 -2.954 1.00 0.00 N ATOM 414 CA SER A 34 5.738 -4.160 -2.087 1.00 0.00 C ATOM 415 C SER A 34 6.207 -5.177 -1.051 1.00 0.00 C ATOM 416 O SER A 34 7.392 -5.244 -0.723 1.00 0.00 O ATOM 417 CB SER A 34 5.199 -2.912 -1.386 1.00 0.00 C ATOM 418 OG SER A 34 4.146 -3.242 -0.496 1.00 0.00 O ATOM 0 H SER A 34 3.816 -4.256 -2.921 1.00 0.00 H new ATOM 0 HA SER A 34 6.590 -3.880 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.004 -2.423 -0.837 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.841 -2.199 -2.129 1.00 0.00 H new ATOM 0 HG SER A 34 3.296 -3.248 -0.983 1.00 0.00 H new ATOM 424 N CYS A 35 5.270 -5.968 -0.541 1.00 0.00 N ATOM 425 CA CYS A 35 5.585 -6.982 0.459 1.00 0.00 C ATOM 426 C CYS A 35 6.228 -8.203 -0.190 1.00 0.00 C ATOM 427 O CYS A 35 7.162 -8.790 0.357 1.00 0.00 O ATOM 428 CB CYS A 35 4.321 -7.396 1.212 1.00 0.00 C ATOM 429 SG CYS A 35 3.312 -8.620 0.346 1.00 0.00 S ATOM 0 H CYS A 35 4.285 -5.927 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 35 6.295 -6.552 1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.606 -7.798 2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.716 -6.509 1.399 1.00 0.00 H new ATOM 0 HG CYS A 35 3.113 -8.231 -0.878 1.00 0.00 H new ATOM 435 N ARG A 36 5.720 -8.582 -1.359 1.00 0.00 N ATOM 436 CA ARG A 36 6.242 -9.736 -2.081 1.00 0.00 C ATOM 437 C ARG A 36 7.757 -9.640 -2.235 1.00 0.00 C ATOM 438 O ARG A 36 8.476 -10.616 -2.021 1.00 0.00 O ATOM 439 CB ARG A 36 5.584 -9.843 -3.458 1.00 0.00 C ATOM 440 CG ARG A 36 4.290 -10.639 -3.454 1.00 0.00 C ATOM 441 CD ARG A 36 4.548 -12.123 -3.661 1.00 0.00 C ATOM 442 NE ARG A 36 3.353 -12.926 -3.414 1.00 0.00 N ATOM 443 CZ ARG A 36 3.189 -14.161 -3.877 1.00 0.00 C ATOM 444 NH1 ARG A 36 4.138 -14.731 -4.606 1.00 0.00 N ATOM 445 NH2 ARG A 36 2.073 -14.827 -3.610 1.00 0.00 N ATOM 0 H ARG A 36 4.948 -8.107 -1.826 1.00 0.00 H new ATOM 0 HA ARG A 36 6.008 -10.631 -1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.382 -8.840 -3.834 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.285 -10.308 -4.151 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.771 -10.487 -2.507 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.632 -10.270 -4.241 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.894 -12.292 -4.681 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.347 -12.448 -2.995 1.00 0.00 H new ATOM 0 HE ARG A 36 2.604 -12.517 -2.856 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.997 -14.222 -4.813 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.009 -15.679 -4.960 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.341 -14.391 -3.049 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.947 -15.775 -3.965 1.00 0.00 H new ATOM 459 N ALA A 37 8.236 -8.458 -2.609 1.00 0.00 N ATOM 460 CA ALA A 37 9.664 -8.234 -2.790 1.00 0.00 C ATOM 461 C ALA A 37 10.307 -7.718 -1.507 1.00 0.00 C ATOM 462 O ALA A 37 11.389 -8.161 -1.122 1.00 0.00 O ATOM 463 CB ALA A 37 9.905 -7.258 -3.933 1.00 0.00 C ATOM 0 H ALA A 37 7.655 -7.640 -2.793 1.00 0.00 H new ATOM 0 HA ALA A 37 10.127 -9.189 -3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.976 -7.100 -4.057 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.490 -7.667 -4.854 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.422 -6.307 -3.708 1.00 0.00 H new ATOM 469 N ARG A 38 9.634 -6.779 -0.850 1.00 0.00 N ATOM 470 CA ARG A 38 10.140 -6.201 0.389 1.00 0.00 C ATOM 471 C ARG A 38 9.244 -6.570 1.567 1.00 0.00 C ATOM 472 O ARG A 38 8.361 -5.812 1.968 1.00 0.00 O ATOM 473 CB ARG A 38 10.237 -4.679 0.265 1.00 0.00 C ATOM 474 CG ARG A 38 10.505 -4.200 -1.153 1.00 0.00 C ATOM 475 CD ARG A 38 10.233 -2.711 -1.297 1.00 0.00 C ATOM 476 NE ARG A 38 10.222 -2.290 -2.696 1.00 0.00 N ATOM 477 CZ ARG A 38 11.322 -2.036 -3.395 1.00 0.00 C ATOM 478 NH1 ARG A 38 12.515 -2.160 -2.830 1.00 0.00 N ATOM 479 NH2 ARG A 38 11.231 -1.657 -4.664 1.00 0.00 N ATOM 0 H ARG A 38 8.737 -6.402 -1.155 1.00 0.00 H new ATOM 0 HA ARG A 38 11.135 -6.608 0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.308 -4.234 0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.033 -4.320 0.918 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.541 -4.409 -1.420 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.878 -4.755 -1.851 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.273 -2.472 -0.839 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.994 -2.149 -0.755 1.00 0.00 H new ATOM 0 HE ARG A 38 9.320 -2.186 -3.161 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.590 -2.451 -1.855 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.358 -1.964 -3.370 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.315 -1.561 -5.103 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.077 -1.462 -5.200 1.00 0.00 H new ATOM 493 N PRO A 39 9.475 -7.763 2.136 1.00 0.00 N ATOM 494 CA PRO A 39 8.699 -8.260 3.276 1.00 0.00 C ATOM 495 C PRO A 39 8.988 -7.484 4.556 1.00 0.00 C ATOM 496 O PRO A 39 8.242 -7.575 5.531 1.00 0.00 O ATOM 497 CB PRO A 39 9.162 -9.712 3.414 1.00 0.00 C ATOM 498 CG PRO A 39 10.528 -9.732 2.820 1.00 0.00 C ATOM 499 CD PRO A 39 10.511 -8.718 1.709 1.00 0.00 C ATOM 0 HA PRO A 39 7.626 -8.154 3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.180 -10.024 4.458 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.492 -10.393 2.889 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.282 -9.481 3.566 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.774 -10.724 2.440 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.480 -8.234 1.592 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.265 -9.176 0.751 1.00 0.00 H new ATOM 507 N HIS A 40 10.076 -6.720 4.547 1.00 0.00 N ATOM 508 CA HIS A 40 10.464 -5.927 5.708 1.00 0.00 C ATOM 509 C HIS A 40 9.814 -4.547 5.664 1.00 0.00 C ATOM 510 O HIS A 40 10.450 -3.541 5.978 1.00 0.00 O ATOM 511 CB HIS A 40 11.985 -5.786 5.772 1.00 0.00 C ATOM 512 CG HIS A 40 12.677 -7.000 6.311 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.938 -7.184 7.652 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.160 -8.097 5.681 1.00 0.00 C ATOM 515 CE1 HIS A 40 13.555 -8.340 7.824 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.701 -8.914 6.643 1.00 0.00 N ATOM 0 H HIS A 40 10.705 -6.633 3.748 1.00 0.00 H new ATOM 0 HA HIS A 40 10.118 -6.444 6.603 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.364 -5.576 4.772 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.236 -4.928 6.395 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.126 -8.293 4.619 1.00 0.00 H new ATOM 0 HE1 HIS A 40 13.884 -8.746 8.769 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.144 -9.817 6.473 1.00 0.00 H new ATOM 524 N SER A 41 8.545 -4.508 5.272 1.00 0.00 N ATOM 525 CA SER A 41 7.811 -3.251 5.183 1.00 0.00 C ATOM 526 C SER A 41 7.125 -2.927 6.506 1.00 0.00 C ATOM 527 O SER A 41 6.568 -3.808 7.161 1.00 0.00 O ATOM 528 CB SER A 41 6.773 -3.320 4.061 1.00 0.00 C ATOM 529 OG SER A 41 7.382 -3.153 2.792 1.00 0.00 O ATOM 0 H SER A 41 8.004 -5.332 5.011 1.00 0.00 H new ATOM 0 HA SER A 41 8.525 -2.458 4.960 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.257 -4.280 4.097 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.019 -2.547 4.211 1.00 0.00 H new ATOM 0 HG SER A 41 6.717 -2.826 2.151 1.00 0.00 H new ATOM 535 N ASP A 42 7.171 -1.657 6.894 1.00 0.00 N ATOM 536 CA ASP A 42 6.553 -1.215 8.139 1.00 0.00 C ATOM 537 C ASP A 42 5.032 -1.226 8.024 1.00 0.00 C ATOM 538 O ASP A 42 4.331 -1.595 8.967 1.00 0.00 O ATOM 539 CB ASP A 42 7.039 0.189 8.504 1.00 0.00 C ATOM 540 CG ASP A 42 8.536 0.241 8.736 1.00 0.00 C ATOM 541 OD1 ASP A 42 9.278 -0.416 7.976 1.00 0.00 O ATOM 542 OD2 ASP A 42 8.967 0.938 9.679 1.00 0.00 O ATOM 0 H ASP A 42 7.630 -0.916 6.364 1.00 0.00 H new ATOM 0 HA ASP A 42 6.845 -1.909 8.927 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.774 0.881 7.705 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.523 0.527 9.403 1.00 0.00 H new ATOM 547 N PHE A 43 4.528 -0.818 6.865 1.00 0.00 N ATOM 548 CA PHE A 43 3.089 -0.779 6.628 1.00 0.00 C ATOM 549 C PHE A 43 2.499 -2.186 6.633 1.00 0.00 C ATOM 550 O PHE A 43 1.299 -2.366 6.843 1.00 0.00 O ATOM 551 CB PHE A 43 2.789 -0.093 5.294 1.00 0.00 C ATOM 552 CG PHE A 43 3.772 -0.433 4.210 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.589 -1.554 3.417 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.880 0.369 3.985 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.492 -1.870 2.419 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.785 0.058 2.988 1.00 0.00 C ATOM 557 CZ PHE A 43 5.592 -1.063 2.205 1.00 0.00 C ATOM 0 H PHE A 43 5.094 -0.509 6.075 1.00 0.00 H new ATOM 0 HA PHE A 43 2.628 -0.208 7.434 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.788 -0.374 4.967 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.784 0.987 5.443 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.731 -2.189 3.580 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.038 1.246 4.595 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.337 -2.747 1.808 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.643 0.692 2.821 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.300 -1.308 1.427 1.00 0.00 H new ATOM 567 N CYS A 44 3.350 -3.179 6.401 1.00 0.00 N ATOM 568 CA CYS A 44 2.913 -4.570 6.377 1.00 0.00 C ATOM 569 C CYS A 44 3.206 -5.254 7.708 1.00 0.00 C ATOM 570 O CYS A 44 2.575 -6.253 8.057 1.00 0.00 O ATOM 571 CB CYS A 44 3.604 -5.324 5.240 1.00 0.00 C ATOM 572 SG CYS A 44 2.831 -5.090 3.622 1.00 0.00 S ATOM 0 H CYS A 44 4.346 -3.047 6.227 1.00 0.00 H new ATOM 0 HA CYS A 44 1.836 -4.584 6.211 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.644 -5.002 5.184 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.612 -6.388 5.476 1.00 0.00 H new ATOM 0 HG CYS A 44 3.184 -3.938 3.135 1.00 0.00 H new ATOM 578 N LEU A 45 4.166 -4.712 8.448 1.00 0.00 N ATOM 579 CA LEU A 45 4.545 -5.271 9.741 1.00 0.00 C ATOM 580 C LEU A 45 3.563 -4.842 10.827 1.00 0.00 C ATOM 581 O LEU A 45 3.007 -5.676 11.540 1.00 0.00 O ATOM 582 CB LEU A 45 5.961 -4.830 10.115 1.00 0.00 C ATOM 583 CG LEU A 45 6.756 -5.799 10.992 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.132 -5.901 12.375 1.00 0.00 C ATOM 585 CD2 LEU A 45 6.833 -7.170 10.336 1.00 0.00 C ATOM 0 H LEU A 45 4.697 -3.885 8.175 1.00 0.00 H new ATOM 0 HA LEU A 45 4.520 -6.358 9.661 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.522 -4.660 9.196 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.897 -3.872 10.632 1.00 0.00 H new ATOM 0 HG LEU A 45 7.770 -5.413 11.101 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.711 -6.595 12.985 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.129 -4.918 12.846 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.108 -6.263 12.286 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.402 -7.847 10.973 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.826 -7.564 10.196 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.326 -7.083 9.368 1.00 0.00 H new ATOM 597 N GLY A 46 3.354 -3.534 10.946 1.00 0.00 N ATOM 598 CA GLY A 46 2.437 -3.018 11.946 1.00 0.00 C ATOM 599 C GLY A 46 1.009 -3.464 11.709 1.00 0.00 C ATOM 600 O GLY A 46 0.177 -3.414 12.616 1.00 0.00 O ATOM 0 H GLY A 46 3.803 -2.823 10.368 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.758 -3.349 12.934 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.479 -1.929 11.945 1.00 0.00 H new ATOM 604 N CYS A 47 0.722 -3.901 10.488 1.00 0.00 N ATOM 605 CA CYS A 47 -0.618 -4.356 10.133 1.00 0.00 C ATOM 606 C CYS A 47 -0.831 -5.804 10.561 1.00 0.00 C ATOM 607 O CYS A 47 -1.857 -6.143 11.150 1.00 0.00 O ATOM 608 CB CYS A 47 -0.844 -4.217 8.627 1.00 0.00 C ATOM 609 SG CYS A 47 -1.533 -2.621 8.128 1.00 0.00 S ATOM 0 H CYS A 47 1.399 -3.950 9.727 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.339 -3.731 10.660 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.105 -4.368 8.113 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.515 -5.010 8.296 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.654 -1.969 7.426 1.00 0.00 H new