USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 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 143:sc= 0.0787 USER MOD Set 1.2: A 44 CYS SG : rot 79:sc= 0.857 USER MOD Single : A 20 SER OG : rot 28:sc= 0.228 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= 0.0522 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 90:sc= 1.24 USER MOD Single : A 35 CYS SG : rot -45:sc= 0.803 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= -0.343 USER MOD Single : A 47 CYS SG : rot 122:sc= 0.045 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.408 -4.673 -0.234 1.00 0.00 N ATOM 221 CA SER A 20 -2.644 -3.463 0.048 1.00 0.00 C ATOM 222 C SER A 20 -2.677 -3.135 1.538 1.00 0.00 C ATOM 223 O SER A 20 -3.493 -3.675 2.286 1.00 0.00 O ATOM 224 CB SER A 20 -3.198 -2.285 -0.757 1.00 0.00 C ATOM 225 OG SER A 20 -3.389 -2.641 -2.115 1.00 0.00 O ATOM 0 HA SER A 20 -1.609 -3.640 -0.245 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.145 -1.959 -0.326 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.511 -1.441 -0.692 1.00 0.00 H new ATOM 0 HG SER A 20 -3.568 -3.602 -2.179 1.00 0.00 H new ATOM 231 N SER A 21 -1.783 -2.248 1.962 1.00 0.00 N ATOM 232 CA SER A 21 -1.706 -1.850 3.363 1.00 0.00 C ATOM 233 C SER A 21 -1.412 -0.358 3.489 1.00 0.00 C ATOM 234 O SER A 21 -0.566 0.181 2.776 1.00 0.00 O ATOM 235 CB SER A 21 -0.625 -2.657 4.085 1.00 0.00 C ATOM 236 OG SER A 21 -1.080 -3.965 4.385 1.00 0.00 O ATOM 0 H SER A 21 -1.102 -1.791 1.356 1.00 0.00 H new ATOM 0 HA SER A 21 -2.672 -2.052 3.826 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.268 -2.713 3.463 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.340 -2.148 5.006 1.00 0.00 H new ATOM 0 HG SER A 21 -0.341 -4.600 4.281 1.00 0.00 H new ATOM 242 N TRP A 22 -2.117 0.302 4.400 1.00 0.00 N ATOM 243 CA TRP A 22 -1.933 1.732 4.621 1.00 0.00 C ATOM 244 C TRP A 22 -0.579 2.013 5.264 1.00 0.00 C ATOM 245 O TRP A 22 -0.144 1.287 6.158 1.00 0.00 O ATOM 246 CB TRP A 22 -3.055 2.282 5.502 1.00 0.00 C ATOM 247 CG TRP A 22 -2.956 3.759 5.738 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.788 4.388 6.938 1.00 0.00 C ATOM 249 CD2 TRP A 22 -3.020 4.791 4.747 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.744 5.749 6.754 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.883 6.021 5.419 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.177 4.795 3.359 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.901 7.241 4.748 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.195 6.006 2.694 1.00 0.00 C ATOM 255 CH2 TRP A 22 -3.057 7.216 3.388 1.00 0.00 C ATOM 0 H TRP A 22 -2.822 -0.130 4.998 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.965 2.231 3.653 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.015 2.059 5.036 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.039 1.766 6.462 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.702 3.889 7.892 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.627 6.444 7.492 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.282 3.868 2.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.796 8.174 5.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.317 6.021 1.621 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.074 8.146 2.840 1.00 0.00 H new ATOM 266 N SER A 23 0.081 3.072 4.806 1.00 0.00 N ATOM 267 CA SER A 23 1.386 3.447 5.335 1.00 0.00 C ATOM 268 C SER A 23 1.369 4.880 5.859 1.00 0.00 C ATOM 269 O SER A 23 1.395 5.836 5.084 1.00 0.00 O ATOM 270 CB SER A 23 2.460 3.299 4.255 1.00 0.00 C ATOM 271 OG SER A 23 3.758 3.298 4.823 1.00 0.00 O ATOM 0 H SER A 23 -0.267 3.685 4.069 1.00 0.00 H new ATOM 0 HA SER A 23 1.620 2.779 6.164 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.300 2.372 3.704 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.374 4.115 3.538 1.00 0.00 H new ATOM 0 HG SER A 23 4.426 3.201 4.113 1.00 0.00 H new ATOM 277 N ALA A 24 1.325 5.020 7.180 1.00 0.00 N ATOM 278 CA ALA A 24 1.307 6.335 7.808 1.00 0.00 C ATOM 279 C ALA A 24 2.581 7.112 7.494 1.00 0.00 C ATOM 280 O ALA A 24 2.540 8.319 7.257 1.00 0.00 O ATOM 281 CB ALA A 24 1.127 6.198 9.313 1.00 0.00 C ATOM 0 H ALA A 24 1.301 4.239 7.836 1.00 0.00 H new ATOM 0 HA ALA A 24 0.464 6.893 7.401 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.115 7.188 9.770 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.185 5.691 9.522 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.951 5.617 9.727 1.00 0.00 H new ATOM 287 N ASP A 25 3.710 6.412 7.494 1.00 0.00 N ATOM 288 CA ASP A 25 4.996 7.036 7.208 1.00 0.00 C ATOM 289 C ASP A 25 4.978 7.719 5.844 1.00 0.00 C ATOM 290 O ASP A 25 5.499 8.823 5.683 1.00 0.00 O ATOM 291 CB ASP A 25 6.115 5.994 7.257 1.00 0.00 C ATOM 292 CG ASP A 25 6.370 5.484 8.661 1.00 0.00 C ATOM 293 OD1 ASP A 25 6.295 6.293 9.609 1.00 0.00 O ATOM 294 OD2 ASP A 25 6.646 4.275 8.812 1.00 0.00 O ATOM 0 H ASP A 25 3.760 5.412 7.689 1.00 0.00 H new ATOM 0 HA ASP A 25 5.182 7.793 7.970 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.855 5.156 6.611 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.032 6.430 6.860 1.00 0.00 H new ATOM 299 N LEU A 26 4.377 7.053 4.864 1.00 0.00 N ATOM 300 CA LEU A 26 4.292 7.595 3.512 1.00 0.00 C ATOM 301 C LEU A 26 2.903 8.164 3.240 1.00 0.00 C ATOM 302 O LEU A 26 2.558 8.465 2.097 1.00 0.00 O ATOM 303 CB LEU A 26 4.621 6.510 2.485 1.00 0.00 C ATOM 304 CG LEU A 26 6.069 6.020 2.467 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.160 4.648 1.816 1.00 0.00 C ATOM 306 CD2 LEU A 26 6.960 7.017 1.741 1.00 0.00 C ATOM 0 H LEU A 26 3.942 6.138 4.980 1.00 0.00 H new ATOM 0 HA LEU A 26 5.019 8.402 3.424 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.971 5.654 2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.375 6.890 1.493 1.00 0.00 H new ATOM 0 HG LEU A 26 6.417 5.935 3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.198 4.315 1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.553 3.938 2.378 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.794 4.707 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.987 6.652 1.738 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.613 7.134 0.714 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.919 7.980 2.250 1.00 0.00 H new ATOM 318 N ASP A 27 2.112 8.312 4.297 1.00 0.00 N ATOM 319 CA ASP A 27 0.762 8.848 4.173 1.00 0.00 C ATOM 320 C ASP A 27 0.070 8.296 2.931 1.00 0.00 C ATOM 321 O ASP A 27 -0.690 9.001 2.265 1.00 0.00 O ATOM 322 CB ASP A 27 0.801 10.376 4.113 1.00 0.00 C ATOM 323 CG ASP A 27 -0.583 10.988 4.039 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.328 10.894 5.037 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.924 11.561 2.982 1.00 0.00 O ATOM 0 H ASP A 27 2.383 8.068 5.250 1.00 0.00 H new ATOM 0 HA ASP A 27 0.193 8.540 5.051 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.317 10.758 4.994 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.380 10.688 3.244 1.00 0.00 H new ATOM 330 N LYS A 28 0.337 7.032 2.624 1.00 0.00 N ATOM 331 CA LYS A 28 -0.259 6.383 1.462 1.00 0.00 C ATOM 332 C LYS A 28 -0.249 4.866 1.620 1.00 0.00 C ATOM 333 O LYS A 28 0.497 4.323 2.436 1.00 0.00 O ATOM 334 CB LYS A 28 0.492 6.779 0.189 1.00 0.00 C ATOM 335 CG LYS A 28 1.912 6.242 0.129 1.00 0.00 C ATOM 336 CD LYS A 28 2.723 6.931 -0.956 1.00 0.00 C ATOM 337 CE LYS A 28 4.017 6.185 -1.242 1.00 0.00 C ATOM 338 NZ LYS A 28 4.882 6.924 -2.203 1.00 0.00 N ATOM 0 H LYS A 28 0.963 6.435 3.164 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.294 6.715 1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.062 6.416 -0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.520 7.866 0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.398 6.386 1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.888 5.169 -0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.130 6.997 -1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.950 7.952 -0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.560 6.029 -0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.786 5.199 -1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.754 6.383 -2.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.374 7.051 -3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.123 7.855 -1.808 1.00 0.00 H new ATOM 352 N CYS A 29 -1.078 4.188 0.835 1.00 0.00 N ATOM 353 CA CYS A 29 -1.163 2.733 0.888 1.00 0.00 C ATOM 354 C CYS A 29 -0.117 2.094 -0.020 1.00 0.00 C ATOM 355 O CYS A 29 0.413 2.740 -0.923 1.00 0.00 O ATOM 356 CB CYS A 29 -2.562 2.268 0.480 1.00 0.00 C ATOM 357 SG CYS A 29 -3.052 2.774 -1.185 1.00 0.00 S ATOM 0 H CYS A 29 -1.701 4.622 0.154 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.968 2.419 1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.605 1.181 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.286 2.659 1.195 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.248 2.332 -1.439 1.00 0.00 H new ATOM 363 N MET A 30 0.176 0.822 0.228 1.00 0.00 N ATOM 364 CA MET A 30 1.160 0.095 -0.567 1.00 0.00 C ATOM 365 C MET A 30 0.590 -1.232 -1.057 1.00 0.00 C ATOM 366 O MET A 30 -0.123 -1.920 -0.325 1.00 0.00 O ATOM 367 CB MET A 30 2.427 -0.152 0.253 1.00 0.00 C ATOM 368 CG MET A 30 3.040 1.117 0.823 1.00 0.00 C ATOM 369 SD MET A 30 3.352 2.365 -0.440 1.00 0.00 S ATOM 370 CE MET A 30 5.089 2.083 -0.774 1.00 0.00 C ATOM 0 H MET A 30 -0.253 0.273 0.973 1.00 0.00 H new ATOM 0 HA MET A 30 1.411 0.704 -1.435 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.193 -0.832 1.072 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.165 -0.652 -0.375 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.373 1.530 1.580 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.976 0.870 1.324 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.431 2.781 -1.538 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.664 2.234 0.139 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.230 1.061 -1.127 1.00 0.00 H new ATOM 380 N ASP A 31 0.907 -1.585 -2.297 1.00 0.00 N ATOM 381 CA ASP A 31 0.427 -2.831 -2.884 1.00 0.00 C ATOM 382 C ASP A 31 1.177 -4.028 -2.308 1.00 0.00 C ATOM 383 O ASP A 31 2.343 -3.918 -1.926 1.00 0.00 O ATOM 384 CB ASP A 31 0.587 -2.798 -4.405 1.00 0.00 C ATOM 385 CG ASP A 31 -0.152 -1.636 -5.039 1.00 0.00 C ATOM 386 OD1 ASP A 31 0.422 -0.529 -5.097 1.00 0.00 O ATOM 387 OD2 ASP A 31 -1.305 -1.834 -5.477 1.00 0.00 O ATOM 0 H ASP A 31 1.494 -1.026 -2.916 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.630 -2.935 -2.639 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.646 -2.731 -4.655 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.218 -3.733 -4.827 1.00 0.00 H new ATOM 392 N CYS A 32 0.501 -5.169 -2.246 1.00 0.00 N ATOM 393 CA CYS A 32 1.102 -6.387 -1.714 1.00 0.00 C ATOM 394 C CYS A 32 2.476 -6.629 -2.330 1.00 0.00 C ATOM 395 O CYS A 32 3.429 -6.972 -1.632 1.00 0.00 O ATOM 396 CB CYS A 32 0.192 -7.588 -1.978 1.00 0.00 C ATOM 397 SG CYS A 32 -1.013 -7.903 -0.668 1.00 0.00 S ATOM 0 H CYS A 32 -0.464 -5.277 -2.558 1.00 0.00 H new ATOM 0 HA CYS A 32 1.223 -6.263 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.340 -7.428 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.810 -8.476 -2.110 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.737 -8.936 -0.983 1.00 0.00 H new ATOM 403 N ALA A 33 2.569 -6.449 -3.644 1.00 0.00 N ATOM 404 CA ALA A 33 3.827 -6.647 -4.355 1.00 0.00 C ATOM 405 C ALA A 33 4.989 -6.008 -3.603 1.00 0.00 C ATOM 406 O ALA A 33 6.105 -6.528 -3.607 1.00 0.00 O ATOM 407 CB ALA A 33 3.731 -6.081 -5.764 1.00 0.00 C ATOM 0 H ALA A 33 1.789 -6.167 -4.237 1.00 0.00 H new ATOM 0 HA ALA A 33 4.016 -7.719 -4.418 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.677 -6.236 -6.283 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.932 -6.588 -6.306 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.515 -5.014 -5.713 1.00 0.00 H new ATOM 413 N SER A 34 4.720 -4.876 -2.959 1.00 0.00 N ATOM 414 CA SER A 34 5.746 -4.163 -2.206 1.00 0.00 C ATOM 415 C SER A 34 6.326 -5.048 -1.107 1.00 0.00 C ATOM 416 O SER A 34 7.525 -5.003 -0.827 1.00 0.00 O ATOM 417 CB SER A 34 5.165 -2.887 -1.596 1.00 0.00 C ATOM 418 OG SER A 34 4.312 -2.225 -2.514 1.00 0.00 O ATOM 0 H SER A 34 3.801 -4.433 -2.944 1.00 0.00 H new ATOM 0 HA SER A 34 6.548 -3.896 -2.894 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.609 -3.133 -0.691 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.975 -2.220 -1.301 1.00 0.00 H new ATOM 0 HG SER A 34 3.396 -2.556 -2.406 1.00 0.00 H new ATOM 424 N CYS A 35 5.468 -5.850 -0.487 1.00 0.00 N ATOM 425 CA CYS A 35 5.894 -6.745 0.583 1.00 0.00 C ATOM 426 C CYS A 35 6.431 -8.055 0.015 1.00 0.00 C ATOM 427 O CYS A 35 7.322 -8.675 0.595 1.00 0.00 O ATOM 428 CB CYS A 35 4.730 -7.027 1.534 1.00 0.00 C ATOM 429 SG CYS A 35 3.538 -8.232 0.905 1.00 0.00 S ATOM 0 H CYS A 35 4.473 -5.899 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 35 6.695 -6.254 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.129 -7.387 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.210 -6.092 1.742 1.00 0.00 H new ATOM 0 HG CYS A 35 3.268 -7.967 -0.339 1.00 0.00 H new ATOM 435 N ARG A 36 5.881 -8.470 -1.122 1.00 0.00 N ATOM 436 CA ARG A 36 6.303 -9.708 -1.767 1.00 0.00 C ATOM 437 C ARG A 36 7.805 -9.697 -2.035 1.00 0.00 C ATOM 438 O ARG A 36 8.517 -10.633 -1.672 1.00 0.00 O ATOM 439 CB ARG A 36 5.542 -9.909 -3.078 1.00 0.00 C ATOM 440 CG ARG A 36 5.343 -11.370 -3.449 1.00 0.00 C ATOM 441 CD ARG A 36 6.593 -11.958 -4.086 1.00 0.00 C ATOM 442 NE ARG A 36 6.646 -11.704 -5.523 1.00 0.00 N ATOM 443 CZ ARG A 36 5.961 -12.405 -6.419 1.00 0.00 C ATOM 444 NH1 ARG A 36 5.174 -13.398 -6.028 1.00 0.00 N ATOM 445 NH2 ARG A 36 6.062 -12.114 -7.709 1.00 0.00 N ATOM 0 H ARG A 36 5.143 -7.968 -1.615 1.00 0.00 H new ATOM 0 HA ARG A 36 6.078 -10.535 -1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.568 -9.427 -3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.082 -9.409 -3.882 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.085 -11.941 -2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.504 -11.460 -4.139 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.477 -11.533 -3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.620 -13.033 -3.907 1.00 0.00 H new ATOM 0 HE ARG A 36 7.242 -10.947 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.094 -13.625 -5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.649 -13.935 -6.718 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.666 -11.351 -8.014 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.535 -12.653 -8.396 1.00 0.00 H new ATOM 459 N ALA A 37 8.280 -8.631 -2.672 1.00 0.00 N ATOM 460 CA ALA A 37 9.696 -8.498 -2.987 1.00 0.00 C ATOM 461 C ALA A 37 10.463 -7.886 -1.819 1.00 0.00 C ATOM 462 O ALA A 37 11.617 -8.237 -1.570 1.00 0.00 O ATOM 463 CB ALA A 37 9.881 -7.656 -4.241 1.00 0.00 C ATOM 0 H ALA A 37 7.704 -7.847 -2.980 1.00 0.00 H new ATOM 0 HA ALA A 37 10.098 -9.495 -3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.944 -7.565 -4.465 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.374 -8.135 -5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.458 -6.665 -4.079 1.00 0.00 H new ATOM 469 N ARG A 38 9.816 -6.970 -1.107 1.00 0.00 N ATOM 470 CA ARG A 38 10.438 -6.308 0.033 1.00 0.00 C ATOM 471 C ARG A 38 9.630 -6.545 1.306 1.00 0.00 C ATOM 472 O ARG A 38 8.805 -5.724 1.709 1.00 0.00 O ATOM 473 CB ARG A 38 10.568 -4.807 -0.229 1.00 0.00 C ATOM 474 CG ARG A 38 10.734 -4.458 -1.700 1.00 0.00 C ATOM 475 CD ARG A 38 11.389 -3.097 -1.878 1.00 0.00 C ATOM 476 NE ARG A 38 10.973 -2.449 -3.119 1.00 0.00 N ATOM 477 CZ ARG A 38 11.396 -1.248 -3.498 1.00 0.00 C ATOM 478 NH1 ARG A 38 12.243 -0.569 -2.737 1.00 0.00 N ATOM 479 NH2 ARG A 38 10.972 -0.725 -4.642 1.00 0.00 N ATOM 0 H ARG A 38 8.861 -6.669 -1.300 1.00 0.00 H new ATOM 0 HA ARG A 38 11.433 -6.733 0.169 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.684 -4.301 0.158 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.424 -4.423 0.326 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.338 -5.221 -2.190 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.759 -4.461 -2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.134 -2.458 -1.032 1.00 0.00 H new ATOM 0 HD3 ARG A 38 12.473 -3.213 -1.875 1.00 0.00 H new ATOM 0 HE ARG A 38 10.322 -2.945 -3.728 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.572 -0.968 -1.858 1.00 0.00 H new ATOM 0 HH12 ARG A 38 12.566 0.353 -3.031 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.321 -1.245 -5.230 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.297 0.197 -4.933 1.00 0.00 H new ATOM 493 N PRO A 39 9.872 -7.693 1.956 1.00 0.00 N ATOM 494 CA PRO A 39 9.177 -8.064 3.192 1.00 0.00 C ATOM 495 C PRO A 39 9.593 -7.195 4.374 1.00 0.00 C ATOM 496 O PRO A 39 9.087 -7.357 5.485 1.00 0.00 O ATOM 497 CB PRO A 39 9.608 -9.516 3.419 1.00 0.00 C ATOM 498 CG PRO A 39 10.919 -9.635 2.722 1.00 0.00 C ATOM 499 CD PRO A 39 10.842 -8.718 1.533 1.00 0.00 C ATOM 0 HA PRO A 39 8.098 -7.933 3.108 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.703 -9.739 4.482 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.878 -10.214 3.010 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.739 -9.350 3.382 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.103 -10.663 2.410 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.813 -8.281 1.299 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.506 -9.245 0.640 1.00 0.00 H new ATOM 507 N HIS A 40 10.516 -6.271 4.127 1.00 0.00 N ATOM 508 CA HIS A 40 10.999 -5.374 5.172 1.00 0.00 C ATOM 509 C HIS A 40 10.130 -4.123 5.257 1.00 0.00 C ATOM 510 O HIS A 40 10.597 -3.058 5.661 1.00 0.00 O ATOM 511 CB HIS A 40 12.452 -4.983 4.905 1.00 0.00 C ATOM 512 CG HIS A 40 13.365 -6.156 4.721 1.00 0.00 C ATOM 513 ND1 HIS A 40 13.681 -7.031 5.739 1.00 0.00 N ATOM 514 CD2 HIS A 40 14.028 -6.599 3.627 1.00 0.00 C ATOM 515 CE1 HIS A 40 14.501 -7.959 5.280 1.00 0.00 C ATOM 516 NE2 HIS A 40 14.727 -7.720 4.001 1.00 0.00 N ATOM 0 H HIS A 40 10.944 -6.123 3.213 1.00 0.00 H new ATOM 0 HA HIS A 40 10.942 -5.900 6.125 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.493 -4.358 4.013 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.815 -4.378 5.736 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.010 -6.154 2.643 1.00 0.00 H new ATOM 0 HE1 HIS A 40 14.916 -8.775 5.853 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.324 -8.278 3.390 1.00 0.00 H new ATOM 524 N SER A 41 8.865 -4.259 4.874 1.00 0.00 N ATOM 525 CA SER A 41 7.932 -3.139 4.904 1.00 0.00 C ATOM 526 C SER A 41 7.299 -2.995 6.284 1.00 0.00 C ATOM 527 O SER A 41 6.979 -3.987 6.939 1.00 0.00 O ATOM 528 CB SER A 41 6.841 -3.328 3.847 1.00 0.00 C ATOM 529 OG SER A 41 6.327 -4.648 3.876 1.00 0.00 O ATOM 0 H SER A 41 8.462 -5.134 4.539 1.00 0.00 H new ATOM 0 HA SER A 41 8.489 -2.229 4.683 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.034 -2.616 4.021 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.247 -3.114 2.858 1.00 0.00 H new ATOM 0 HG SER A 41 5.750 -4.792 3.097 1.00 0.00 H new ATOM 535 N ASP A 42 7.122 -1.752 6.720 1.00 0.00 N ATOM 536 CA ASP A 42 6.526 -1.476 8.022 1.00 0.00 C ATOM 537 C ASP A 42 5.006 -1.406 7.921 1.00 0.00 C ATOM 538 O ASP A 42 4.295 -1.712 8.878 1.00 0.00 O ATOM 539 CB ASP A 42 7.073 -0.165 8.589 1.00 0.00 C ATOM 540 CG ASP A 42 8.546 -0.255 8.938 1.00 0.00 C ATOM 541 OD1 ASP A 42 8.865 -0.748 10.041 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.378 0.167 8.109 1.00 0.00 O ATOM 0 H ASP A 42 7.383 -0.920 6.191 1.00 0.00 H new ATOM 0 HA ASP A 42 6.789 -2.292 8.695 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.923 0.633 7.861 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.507 0.106 9.480 1.00 0.00 H new ATOM 547 N PHE A 43 4.514 -1.000 6.755 1.00 0.00 N ATOM 548 CA PHE A 43 3.078 -0.888 6.529 1.00 0.00 C ATOM 549 C PHE A 43 2.411 -2.260 6.570 1.00 0.00 C ATOM 550 O PHE A 43 1.218 -2.374 6.854 1.00 0.00 O ATOM 551 CB PHE A 43 2.803 -0.216 5.182 1.00 0.00 C ATOM 552 CG PHE A 43 3.588 -0.807 4.046 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.202 -2.007 3.470 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.712 -0.164 3.554 1.00 0.00 C ATOM 555 CE1 PHE A 43 3.921 -2.554 2.424 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.436 -0.706 2.509 1.00 0.00 C ATOM 557 CZ PHE A 43 5.041 -1.903 1.944 1.00 0.00 C ATOM 0 H PHE A 43 5.089 -0.743 5.952 1.00 0.00 H new ATOM 0 HA PHE A 43 2.658 -0.275 7.326 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.739 -0.293 4.957 1.00 0.00 H new ATOM 0 HB3 PHE A 43 3.036 0.846 5.260 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.329 -2.521 3.843 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.026 0.772 3.992 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.608 -3.489 1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.310 -0.194 2.134 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.607 -2.329 1.129 1.00 0.00 H new ATOM 567 N CYS A 44 3.190 -3.298 6.286 1.00 0.00 N ATOM 568 CA CYS A 44 2.676 -4.663 6.289 1.00 0.00 C ATOM 569 C CYS A 44 3.075 -5.391 7.569 1.00 0.00 C ATOM 570 O CYS A 44 2.387 -6.311 8.013 1.00 0.00 O ATOM 571 CB CYS A 44 3.194 -5.428 5.070 1.00 0.00 C ATOM 572 SG CYS A 44 2.138 -5.289 3.609 1.00 0.00 S ATOM 0 H CYS A 44 4.179 -3.220 6.051 1.00 0.00 H new ATOM 0 HA CYS A 44 1.588 -4.616 6.243 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.190 -5.062 4.821 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.297 -6.481 5.332 1.00 0.00 H new ATOM 0 HG CYS A 44 2.351 -4.147 3.026 1.00 0.00 H new ATOM 578 N LEU A 45 4.191 -4.974 8.156 1.00 0.00 N ATOM 579 CA LEU A 45 4.684 -5.588 9.385 1.00 0.00 C ATOM 580 C LEU A 45 3.928 -5.057 10.599 1.00 0.00 C ATOM 581 O LEU A 45 3.422 -5.828 11.413 1.00 0.00 O ATOM 582 CB LEU A 45 6.181 -5.322 9.546 1.00 0.00 C ATOM 583 CG LEU A 45 6.818 -5.831 10.840 1.00 0.00 C ATOM 584 CD1 LEU A 45 7.091 -7.324 10.749 1.00 0.00 C ATOM 585 CD2 LEU A 45 8.102 -5.070 11.138 1.00 0.00 C ATOM 0 H LEU A 45 4.772 -4.214 7.802 1.00 0.00 H new ATOM 0 HA LEU A 45 4.518 -6.663 9.318 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.703 -5.777 8.704 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.348 -4.247 9.481 1.00 0.00 H new ATOM 0 HG LEU A 45 6.119 -5.659 11.658 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.544 -7.668 11.679 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.154 -7.856 10.583 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.771 -7.520 9.920 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.541 -5.446 12.062 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.807 -5.210 10.318 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.879 -4.009 11.247 1.00 0.00 H new ATOM 597 N GLY A 46 3.854 -3.735 10.713 1.00 0.00 N ATOM 598 CA GLY A 46 3.157 -3.124 11.829 1.00 0.00 C ATOM 599 C GLY A 46 1.660 -3.359 11.776 1.00 0.00 C ATOM 600 O GLY A 46 0.977 -3.288 12.799 1.00 0.00 O ATOM 0 H GLY A 46 4.265 -3.076 10.052 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.552 -3.524 12.763 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.354 -2.052 11.833 1.00 0.00 H new ATOM 604 N CYS A 47 1.149 -3.636 10.582 1.00 0.00 N ATOM 605 CA CYS A 47 -0.278 -3.879 10.399 1.00 0.00 C ATOM 606 C CYS A 47 -0.635 -5.318 10.759 1.00 0.00 C ATOM 607 O CYS A 47 -1.518 -5.562 11.580 1.00 0.00 O ATOM 608 CB CYS A 47 -0.686 -3.586 8.955 1.00 0.00 C ATOM 609 SG CYS A 47 -1.199 -1.876 8.666 1.00 0.00 S ATOM 0 H CYS A 47 1.701 -3.698 9.726 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.823 -3.211 11.065 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.152 -3.819 8.298 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.504 -4.251 8.677 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.441 -1.344 7.754 1.00 0.00 H new