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 -138:sc= 1.55 USER MOD Set 1.2: A 47 CYS SG : rot 168:sc= -0.282 USER MOD Single : A 20 SER OG : rot 25:sc= 0.151 USER MOD Single : A 23 SER OG : rot 160:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 31:sc= 0.0998 USER MOD Single : A 30 MET CE :methyl -175:sc= 0 (180deg=-0.0505) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 85:sc= 0.506 USER MOD Single : A 35 CYS SG : rot -39:sc= 0.947 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 82:sc= 1.28 USER MOD Single : A 44 CYS SG : rot 65:sc= -1.2 USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.221 -4.713 -0.429 1.00 0.00 N ATOM 221 CA SER A 20 -2.437 -3.525 -0.113 1.00 0.00 C ATOM 222 C SER A 20 -2.456 -3.245 1.386 1.00 0.00 C ATOM 223 O SER A 20 -3.361 -3.679 2.099 1.00 0.00 O ATOM 224 CB SER A 20 -2.977 -2.314 -0.877 1.00 0.00 C ATOM 225 OG SER A 20 -3.087 -2.592 -2.262 1.00 0.00 O ATOM 0 HA SER A 20 -1.407 -3.708 -0.418 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.953 -2.036 -0.480 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.316 -1.460 -0.726 1.00 0.00 H new ATOM 0 HG SER A 20 -3.185 -3.558 -2.395 1.00 0.00 H new ATOM 231 N SER A 21 -1.450 -2.515 1.858 1.00 0.00 N ATOM 232 CA SER A 21 -1.348 -2.179 3.273 1.00 0.00 C ATOM 233 C SER A 21 -1.104 -0.685 3.461 1.00 0.00 C ATOM 234 O SER A 21 -0.221 -0.105 2.830 1.00 0.00 O ATOM 235 CB SER A 21 -0.218 -2.977 3.928 1.00 0.00 C ATOM 236 OG SER A 21 -0.494 -3.223 5.296 1.00 0.00 O ATOM 0 H SER A 21 -0.694 -2.145 1.281 1.00 0.00 H new ATOM 0 HA SER A 21 -2.292 -2.439 3.751 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.086 -3.924 3.404 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.720 -2.429 3.836 1.00 0.00 H new ATOM 0 HG SER A 21 0.321 -3.088 5.824 1.00 0.00 H new ATOM 242 N TRP A 22 -1.894 -0.068 4.332 1.00 0.00 N ATOM 243 CA TRP A 22 -1.766 1.359 4.604 1.00 0.00 C ATOM 244 C TRP A 22 -0.426 1.669 5.262 1.00 0.00 C ATOM 245 O TRP A 22 0.120 0.847 5.997 1.00 0.00 O ATOM 246 CB TRP A 22 -2.910 1.834 5.500 1.00 0.00 C ATOM 247 CG TRP A 22 -2.847 3.297 5.819 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.720 3.861 7.056 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.911 4.381 4.886 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.701 5.231 6.948 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.815 5.575 5.627 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.037 4.459 3.496 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.843 6.829 5.024 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.065 5.705 2.899 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.968 6.877 3.662 1.00 0.00 C ATOM 0 H TRP A 22 -2.630 -0.534 4.862 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.815 1.890 3.653 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.859 1.617 5.011 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.893 1.266 6.430 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.645 3.311 7.983 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.616 5.886 7.726 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.111 3.562 2.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.769 7.733 5.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.163 5.777 1.826 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.992 7.836 3.166 1.00 0.00 H new ATOM 266 N SER A 23 0.099 2.860 4.992 1.00 0.00 N ATOM 267 CA SER A 23 1.378 3.278 5.556 1.00 0.00 C ATOM 268 C SER A 23 1.250 4.631 6.249 1.00 0.00 C ATOM 269 O SER A 23 1.044 5.656 5.600 1.00 0.00 O ATOM 270 CB SER A 23 2.443 3.351 4.460 1.00 0.00 C ATOM 271 OG SER A 23 3.736 3.516 5.016 1.00 0.00 O ATOM 0 H SER A 23 -0.341 3.553 4.386 1.00 0.00 H new ATOM 0 HA SER A 23 1.680 2.538 6.297 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.415 2.441 3.860 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.223 4.182 3.790 1.00 0.00 H new ATOM 0 HG SER A 23 4.411 3.244 4.360 1.00 0.00 H new ATOM 277 N ALA A 24 1.374 4.625 7.572 1.00 0.00 N ATOM 278 CA ALA A 24 1.275 5.851 8.354 1.00 0.00 C ATOM 279 C ALA A 24 2.450 6.780 8.070 1.00 0.00 C ATOM 280 O ALA A 24 2.279 7.993 7.947 1.00 0.00 O ATOM 281 CB ALA A 24 1.204 5.526 9.839 1.00 0.00 C ATOM 0 H ALA A 24 1.543 3.785 8.125 1.00 0.00 H new ATOM 0 HA ALA A 24 0.360 6.366 8.062 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.130 6.451 10.411 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.328 4.908 10.035 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.103 4.986 10.137 1.00 0.00 H new ATOM 287 N ASP A 25 3.643 6.204 7.967 1.00 0.00 N ATOM 288 CA ASP A 25 4.847 6.980 7.697 1.00 0.00 C ATOM 289 C ASP A 25 4.772 7.638 6.322 1.00 0.00 C ATOM 290 O ASP A 25 4.937 8.852 6.193 1.00 0.00 O ATOM 291 CB ASP A 25 6.085 6.087 7.782 1.00 0.00 C ATOM 292 CG ASP A 25 6.064 5.182 8.998 1.00 0.00 C ATOM 293 OD1 ASP A 25 5.127 4.364 9.113 1.00 0.00 O ATOM 294 OD2 ASP A 25 6.985 5.291 9.834 1.00 0.00 O ATOM 0 H ASP A 25 3.802 5.201 8.067 1.00 0.00 H new ATOM 0 HA ASP A 25 4.922 7.763 8.451 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.153 5.478 6.881 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.978 6.711 7.813 1.00 0.00 H new ATOM 299 N LEU A 26 4.523 6.829 5.298 1.00 0.00 N ATOM 300 CA LEU A 26 4.427 7.332 3.932 1.00 0.00 C ATOM 301 C LEU A 26 3.103 8.056 3.710 1.00 0.00 C ATOM 302 O LEU A 26 2.987 8.898 2.819 1.00 0.00 O ATOM 303 CB LEU A 26 4.567 6.182 2.933 1.00 0.00 C ATOM 304 CG LEU A 26 5.920 5.471 2.914 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.874 4.261 1.993 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.021 6.430 2.483 1.00 0.00 C ATOM 0 H LEU A 26 4.384 5.822 5.388 1.00 0.00 H new ATOM 0 HA LEU A 26 5.239 8.042 3.775 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.794 5.444 3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.368 6.569 1.934 1.00 0.00 H new ATOM 0 HG LEU A 26 6.142 5.126 3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.846 3.767 1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.113 3.564 2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.630 4.583 0.981 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.977 5.907 2.475 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.805 6.806 1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.070 7.265 3.182 1.00 0.00 H new ATOM 318 N ASP A 27 2.109 7.724 4.526 1.00 0.00 N ATOM 319 CA ASP A 27 0.794 8.345 4.422 1.00 0.00 C ATOM 320 C ASP A 27 0.114 7.960 3.111 1.00 0.00 C ATOM 321 O ASP A 27 -0.543 8.783 2.474 1.00 0.00 O ATOM 322 CB ASP A 27 0.915 9.867 4.519 1.00 0.00 C ATOM 323 CG ASP A 27 -0.432 10.547 4.659 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.097 10.339 5.695 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.823 11.287 3.731 1.00 0.00 O ATOM 0 H ASP A 27 2.189 7.028 5.267 1.00 0.00 H new ATOM 0 HA ASP A 27 0.183 7.983 5.249 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.540 10.125 5.374 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.419 10.246 3.630 1.00 0.00 H new ATOM 330 N LYS A 28 0.277 6.702 2.714 1.00 0.00 N ATOM 331 CA LYS A 28 -0.321 6.206 1.480 1.00 0.00 C ATOM 332 C LYS A 28 -0.519 4.695 1.541 1.00 0.00 C ATOM 333 O LYS A 28 -0.135 4.048 2.517 1.00 0.00 O ATOM 334 CB LYS A 28 0.559 6.568 0.282 1.00 0.00 C ATOM 335 CG LYS A 28 1.916 5.884 0.294 1.00 0.00 C ATOM 336 CD LYS A 28 2.686 6.149 -0.988 1.00 0.00 C ATOM 337 CE LYS A 28 2.349 5.126 -2.062 1.00 0.00 C ATOM 338 NZ LYS A 28 2.490 5.692 -3.432 1.00 0.00 N ATOM 0 H LYS A 28 0.818 6.008 3.229 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.296 6.678 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.035 6.302 -0.636 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.706 7.648 0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.495 6.238 1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.782 4.810 0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.455 7.150 -1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.756 6.124 -0.783 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.004 4.261 -1.958 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.328 4.772 -1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.251 4.963 -4.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.847 6.502 -3.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.470 6.006 -3.578 1.00 0.00 H new ATOM 352 N CYS A 29 -1.118 4.139 0.494 1.00 0.00 N ATOM 353 CA CYS A 29 -1.366 2.703 0.429 1.00 0.00 C ATOM 354 C CYS A 29 -0.301 2.005 -0.411 1.00 0.00 C ATOM 355 O CYS A 29 0.047 2.466 -1.498 1.00 0.00 O ATOM 356 CB CYS A 29 -2.753 2.430 -0.155 1.00 0.00 C ATOM 357 SG CYS A 29 -3.046 3.212 -1.759 1.00 0.00 S ATOM 0 H CYS A 29 -1.441 4.660 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.322 2.305 1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.886 1.353 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.507 2.779 0.550 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.924 3.303 -2.409 1.00 0.00 H new ATOM 363 N MET A 30 0.214 0.892 0.101 1.00 0.00 N ATOM 364 CA MET A 30 1.240 0.131 -0.602 1.00 0.00 C ATOM 365 C MET A 30 0.654 -1.140 -1.209 1.00 0.00 C ATOM 366 O MET A 30 -0.110 -1.854 -0.559 1.00 0.00 O ATOM 367 CB MET A 30 2.384 -0.225 0.350 1.00 0.00 C ATOM 368 CG MET A 30 3.026 0.986 1.008 1.00 0.00 C ATOM 369 SD MET A 30 3.595 2.207 -0.190 1.00 0.00 S ATOM 370 CE MET A 30 5.318 1.745 -0.352 1.00 0.00 C ATOM 0 H MET A 30 -0.062 0.497 1.000 1.00 0.00 H new ATOM 0 HA MET A 30 1.629 0.752 -1.409 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.007 -0.892 1.125 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.146 -0.776 -0.201 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.307 1.452 1.682 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.869 0.660 1.617 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.829 2.464 -0.993 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.787 1.739 0.632 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.388 0.751 -0.794 1.00 0.00 H new ATOM 380 N ASP A 31 1.017 -1.416 -2.457 1.00 0.00 N ATOM 381 CA ASP A 31 0.527 -2.602 -3.151 1.00 0.00 C ATOM 382 C ASP A 31 1.217 -3.859 -2.631 1.00 0.00 C ATOM 383 O ASP A 31 2.363 -3.810 -2.183 1.00 0.00 O ATOM 384 CB ASP A 31 0.753 -2.466 -4.657 1.00 0.00 C ATOM 385 CG ASP A 31 2.184 -2.100 -4.998 1.00 0.00 C ATOM 386 OD1 ASP A 31 2.684 -1.092 -4.454 1.00 0.00 O ATOM 387 OD2 ASP A 31 2.804 -2.820 -5.807 1.00 0.00 O ATOM 0 H ASP A 31 1.648 -0.835 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.542 -2.691 -2.959 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.495 -3.405 -5.146 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.082 -1.705 -5.055 1.00 0.00 H new ATOM 392 N CYS A 32 0.512 -4.983 -2.693 1.00 0.00 N ATOM 393 CA CYS A 32 1.056 -6.254 -2.227 1.00 0.00 C ATOM 394 C CYS A 32 2.474 -6.462 -2.748 1.00 0.00 C ATOM 395 O CYS A 32 3.367 -6.864 -2.003 1.00 0.00 O ATOM 396 CB CYS A 32 0.160 -7.410 -2.673 1.00 0.00 C ATOM 397 SG CYS A 32 -1.157 -7.817 -1.504 1.00 0.00 S ATOM 0 H CYS A 32 -0.437 -5.040 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 32 1.089 -6.230 -1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.287 -7.159 -3.635 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.778 -8.294 -2.830 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.862 -8.805 -1.971 1.00 0.00 H new ATOM 403 N ALA A 33 2.672 -6.187 -4.033 1.00 0.00 N ATOM 404 CA ALA A 33 3.982 -6.344 -4.655 1.00 0.00 C ATOM 405 C ALA A 33 5.082 -5.772 -3.768 1.00 0.00 C ATOM 406 O ALA A 33 6.182 -6.320 -3.696 1.00 0.00 O ATOM 407 CB ALA A 33 4.001 -5.675 -6.021 1.00 0.00 C ATOM 0 H ALA A 33 1.943 -5.855 -4.664 1.00 0.00 H new ATOM 0 HA ALA A 33 4.171 -7.410 -4.782 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.985 -5.800 -6.474 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.246 -6.133 -6.661 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.786 -4.612 -5.909 1.00 0.00 H new ATOM 413 N SER A 34 4.779 -4.667 -3.094 1.00 0.00 N ATOM 414 CA SER A 34 5.745 -4.018 -2.215 1.00 0.00 C ATOM 415 C SER A 34 6.196 -4.967 -1.109 1.00 0.00 C ATOM 416 O SER A 34 7.359 -4.956 -0.703 1.00 0.00 O ATOM 417 CB SER A 34 5.139 -2.754 -1.602 1.00 0.00 C ATOM 418 OG SER A 34 4.489 -1.970 -2.588 1.00 0.00 O ATOM 0 H SER A 34 3.872 -4.202 -3.140 1.00 0.00 H new ATOM 0 HA SER A 34 6.615 -3.743 -2.811 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.427 -3.029 -0.824 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.923 -2.166 -1.124 1.00 0.00 H new ATOM 0 HG SER A 34 3.573 -2.294 -2.712 1.00 0.00 H new ATOM 424 N CYS A 35 5.269 -5.787 -0.627 1.00 0.00 N ATOM 425 CA CYS A 35 5.570 -6.743 0.433 1.00 0.00 C ATOM 426 C CYS A 35 6.047 -8.069 -0.151 1.00 0.00 C ATOM 427 O CYS A 35 6.812 -8.797 0.482 1.00 0.00 O ATOM 428 CB CYS A 35 4.336 -6.971 1.307 1.00 0.00 C ATOM 429 SG CYS A 35 3.066 -8.002 0.537 1.00 0.00 S ATOM 0 H CYS A 35 4.303 -5.809 -0.953 1.00 0.00 H new ATOM 0 HA CYS A 35 6.370 -6.329 1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.648 -7.435 2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.900 -6.005 1.560 1.00 0.00 H new ATOM 0 HG CYS A 35 2.976 -7.708 -0.726 1.00 0.00 H new ATOM 435 N ARG A 36 5.589 -8.376 -1.360 1.00 0.00 N ATOM 436 CA ARG A 36 5.967 -9.616 -2.027 1.00 0.00 C ATOM 437 C ARG A 36 7.485 -9.763 -2.083 1.00 0.00 C ATOM 438 O ARG A 36 8.032 -10.800 -1.711 1.00 0.00 O ATOM 439 CB ARG A 36 5.388 -9.656 -3.442 1.00 0.00 C ATOM 440 CG ARG A 36 5.113 -11.062 -3.949 1.00 0.00 C ATOM 441 CD ARG A 36 6.322 -11.642 -4.666 1.00 0.00 C ATOM 442 NE ARG A 36 7.251 -12.285 -3.741 1.00 0.00 N ATOM 443 CZ ARG A 36 8.184 -13.152 -4.120 1.00 0.00 C ATOM 444 NH1 ARG A 36 8.311 -13.476 -5.399 1.00 0.00 N ATOM 445 NH2 ARG A 36 8.991 -13.695 -3.219 1.00 0.00 N ATOM 0 H ARG A 36 4.956 -7.784 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 36 5.560 -10.447 -1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.460 -9.084 -3.462 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.081 -9.163 -4.123 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.842 -11.705 -3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.260 -11.045 -4.627 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.989 -12.368 -5.408 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.839 -10.848 -5.205 1.00 0.00 H new ATOM 0 HE ARG A 36 7.180 -12.056 -2.750 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.692 -13.060 -6.094 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.028 -14.142 -5.688 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.896 -13.447 -2.234 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.707 -14.360 -3.511 1.00 0.00 H new ATOM 459 N ALA A 37 8.158 -8.717 -2.550 1.00 0.00 N ATOM 460 CA ALA A 37 9.612 -8.729 -2.653 1.00 0.00 C ATOM 461 C ALA A 37 10.258 -8.249 -1.358 1.00 0.00 C ATOM 462 O ALA A 37 11.297 -8.764 -0.944 1.00 0.00 O ATOM 463 CB ALA A 37 10.065 -7.866 -3.822 1.00 0.00 C ATOM 0 H ALA A 37 7.720 -7.851 -2.863 1.00 0.00 H new ATOM 0 HA ALA A 37 9.931 -9.756 -2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.153 -7.884 -3.887 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.639 -8.254 -4.747 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.728 -6.841 -3.670 1.00 0.00 H new ATOM 469 N ARG A 38 9.637 -7.261 -0.723 1.00 0.00 N ATOM 470 CA ARG A 38 10.153 -6.711 0.525 1.00 0.00 C ATOM 471 C ARG A 38 9.171 -6.943 1.669 1.00 0.00 C ATOM 472 O ARG A 38 8.365 -6.078 2.013 1.00 0.00 O ATOM 473 CB ARG A 38 10.430 -5.215 0.372 1.00 0.00 C ATOM 474 CG ARG A 38 10.811 -4.807 -1.042 1.00 0.00 C ATOM 475 CD ARG A 38 10.755 -3.298 -1.221 1.00 0.00 C ATOM 476 NE ARG A 38 11.565 -2.851 -2.351 1.00 0.00 N ATOM 477 CZ ARG A 38 11.705 -1.575 -2.695 1.00 0.00 C ATOM 478 NH1 ARG A 38 11.093 -0.627 -2.000 1.00 0.00 N ATOM 479 NH2 ARG A 38 12.460 -1.247 -3.735 1.00 0.00 N ATOM 0 H ARG A 38 8.776 -6.825 -1.052 1.00 0.00 H new ATOM 0 HA ARG A 38 11.086 -7.224 0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.544 -4.657 0.676 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.234 -4.932 1.052 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.816 -5.164 -1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.137 -5.284 -1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.721 -2.989 -1.372 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.104 -2.812 -0.310 1.00 0.00 H new ATOM 0 HE ARG A 38 12.049 -3.556 -2.906 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.513 -0.876 -1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.202 0.352 -2.266 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.933 -1.974 -4.271 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.567 -0.268 -3.999 1.00 0.00 H new ATOM 493 N PRO A 39 9.237 -8.139 2.273 1.00 0.00 N ATOM 494 CA PRO A 39 8.360 -8.513 3.387 1.00 0.00 C ATOM 495 C PRO A 39 8.683 -7.742 4.662 1.00 0.00 C ATOM 496 O PRO A 39 7.905 -7.748 5.617 1.00 0.00 O ATOM 497 CB PRO A 39 8.646 -10.005 3.578 1.00 0.00 C ATOM 498 CG PRO A 39 10.024 -10.198 3.046 1.00 0.00 C ATOM 499 CD PRO A 39 10.173 -9.218 1.915 1.00 0.00 C ATOM 0 HA PRO A 39 7.314 -8.289 3.176 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.584 -10.289 4.629 1.00 0.00 H new ATOM 0 HB3 PRO A 39 7.924 -10.619 3.039 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.770 -10.017 3.820 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.168 -11.221 2.698 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.196 -8.852 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.918 -9.669 0.956 1.00 0.00 H new ATOM 507 N HIS A 40 9.834 -7.078 4.672 1.00 0.00 N ATOM 508 CA HIS A 40 10.259 -6.301 5.831 1.00 0.00 C ATOM 509 C HIS A 40 9.697 -4.884 5.770 1.00 0.00 C ATOM 510 O HIS A 40 10.355 -3.926 6.176 1.00 0.00 O ATOM 511 CB HIS A 40 11.785 -6.253 5.908 1.00 0.00 C ATOM 512 CG HIS A 40 12.426 -7.607 5.932 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.119 -8.568 6.872 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.361 -8.159 5.124 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.839 -9.652 6.642 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.600 -9.430 5.586 1.00 0.00 N ATOM 0 H HIS A 40 10.489 -7.062 3.891 1.00 0.00 H new ATOM 0 HA HIS A 40 9.873 -6.789 6.726 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.166 -5.694 5.053 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.078 -5.705 6.803 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.832 -7.688 4.274 1.00 0.00 H new ATOM 0 HE1 HIS A 40 12.810 -10.564 7.219 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.258 -10.095 5.179 1.00 0.00 H new ATOM 524 N SER A 41 8.476 -4.758 5.259 1.00 0.00 N ATOM 525 CA SER A 41 7.828 -3.457 5.140 1.00 0.00 C ATOM 526 C SER A 41 7.186 -3.048 6.462 1.00 0.00 C ATOM 527 O SER A 41 6.611 -3.876 7.169 1.00 0.00 O ATOM 528 CB SER A 41 6.770 -3.490 4.035 1.00 0.00 C ATOM 529 OG SER A 41 7.361 -3.734 2.771 1.00 0.00 O ATOM 0 H SER A 41 7.916 -5.541 4.921 1.00 0.00 H new ATOM 0 HA SER A 41 8.590 -2.721 4.882 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.036 -4.266 4.253 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.234 -2.541 4.012 1.00 0.00 H new ATOM 0 HG SER A 41 7.512 -4.696 2.661 1.00 0.00 H new ATOM 535 N ASP A 42 7.288 -1.765 6.790 1.00 0.00 N ATOM 536 CA ASP A 42 6.717 -1.243 8.026 1.00 0.00 C ATOM 537 C ASP A 42 5.193 -1.238 7.961 1.00 0.00 C ATOM 538 O ASP A 42 4.518 -1.544 8.945 1.00 0.00 O ATOM 539 CB ASP A 42 7.233 0.171 8.295 1.00 0.00 C ATOM 540 CG ASP A 42 7.026 0.600 9.734 1.00 0.00 C ATOM 541 OD1 ASP A 42 5.875 0.527 10.215 1.00 0.00 O ATOM 542 OD2 ASP A 42 8.014 1.007 10.380 1.00 0.00 O ATOM 0 H ASP A 42 7.761 -1.067 6.217 1.00 0.00 H new ATOM 0 HA ASP A 42 7.026 -1.895 8.843 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.295 0.219 8.054 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.724 0.872 7.633 1.00 0.00 H new ATOM 547 N PHE A 43 4.657 -0.888 6.797 1.00 0.00 N ATOM 548 CA PHE A 43 3.212 -0.841 6.604 1.00 0.00 C ATOM 549 C PHE A 43 2.606 -2.239 6.692 1.00 0.00 C ATOM 550 O PHE A 43 1.392 -2.393 6.836 1.00 0.00 O ATOM 551 CB PHE A 43 2.877 -0.211 5.251 1.00 0.00 C ATOM 552 CG PHE A 43 3.870 -0.542 4.173 1.00 0.00 C ATOM 553 CD1 PHE A 43 5.004 0.235 3.995 1.00 0.00 C ATOM 554 CD2 PHE A 43 3.671 -1.630 3.339 1.00 0.00 C ATOM 555 CE1 PHE A 43 5.919 -0.067 3.004 1.00 0.00 C ATOM 556 CE2 PHE A 43 4.583 -1.937 2.347 1.00 0.00 C ATOM 557 CZ PHE A 43 5.709 -1.155 2.180 1.00 0.00 C ATOM 0 H PHE A 43 5.201 -0.633 5.973 1.00 0.00 H new ATOM 0 HA PHE A 43 2.784 -0.228 7.397 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.888 -0.546 4.938 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.825 0.872 5.366 1.00 0.00 H new ATOM 0 HD1 PHE A 43 5.175 1.086 4.638 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.793 -2.246 3.465 1.00 0.00 H new ATOM 0 HE1 PHE A 43 6.798 0.548 2.874 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.415 -2.788 1.703 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.424 -1.394 1.407 1.00 0.00 H new ATOM 567 N CYS A 44 3.458 -3.253 6.603 1.00 0.00 N ATOM 568 CA CYS A 44 3.008 -4.639 6.670 1.00 0.00 C ATOM 569 C CYS A 44 3.214 -5.210 8.069 1.00 0.00 C ATOM 570 O CYS A 44 2.487 -6.107 8.499 1.00 0.00 O ATOM 571 CB CYS A 44 3.755 -5.491 5.643 1.00 0.00 C ATOM 572 SG CYS A 44 3.039 -5.443 3.984 1.00 0.00 S ATOM 0 H CYS A 44 4.465 -3.142 6.484 1.00 0.00 H new ATOM 0 HA CYS A 44 1.942 -4.660 6.441 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.790 -5.153 5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.774 -6.524 5.989 1.00 0.00 H new ATOM 0 HG CYS A 44 3.138 -4.239 3.503 1.00 0.00 H new ATOM 578 N LEU A 45 4.210 -4.687 8.775 1.00 0.00 N ATOM 579 CA LEU A 45 4.514 -5.146 10.127 1.00 0.00 C ATOM 580 C LEU A 45 3.551 -4.533 11.139 1.00 0.00 C ATOM 581 O LEU A 45 2.939 -5.241 11.937 1.00 0.00 O ATOM 582 CB LEU A 45 5.955 -4.789 10.495 1.00 0.00 C ATOM 583 CG LEU A 45 6.374 -5.093 11.934 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.883 -6.522 12.051 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.436 -4.107 12.400 1.00 0.00 C ATOM 0 H LEU A 45 4.821 -3.945 8.434 1.00 0.00 H new ATOM 0 HA LEU A 45 4.397 -6.229 10.152 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.624 -5.325 9.822 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.103 -3.725 10.312 1.00 0.00 H new ATOM 0 HG LEU A 45 5.500 -4.986 12.577 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.177 -6.720 13.082 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.094 -7.214 11.759 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.744 -6.656 11.396 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.722 -4.338 13.426 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.311 -4.182 11.754 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.037 -3.094 12.354 1.00 0.00 H new ATOM 597 N GLY A 46 3.422 -3.210 11.099 1.00 0.00 N ATOM 598 CA GLY A 46 2.531 -2.524 12.016 1.00 0.00 C ATOM 599 C GLY A 46 1.072 -2.847 11.758 1.00 0.00 C ATOM 600 O GLY A 46 0.235 -2.728 12.654 1.00 0.00 O ATOM 0 H GLY A 46 3.919 -2.602 10.448 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.785 -2.800 13.039 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.683 -1.448 11.929 1.00 0.00 H new ATOM 604 N CYS A 47 0.766 -3.253 10.531 1.00 0.00 N ATOM 605 CA CYS A 47 -0.602 -3.592 10.157 1.00 0.00 C ATOM 606 C CYS A 47 -0.973 -4.986 10.653 1.00 0.00 C ATOM 607 O CYS A 47 -2.043 -5.187 11.227 1.00 0.00 O ATOM 608 CB CYS A 47 -0.771 -3.516 8.639 1.00 0.00 C ATOM 609 SG CYS A 47 -1.280 -1.890 8.033 1.00 0.00 S ATOM 0 H CYS A 47 1.447 -3.355 9.778 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.270 -2.870 10.627 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.172 -3.790 8.165 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.510 -4.255 8.329 1.00 0.00 H new ATOM 0 HG CYS A 47 -1.145 -1.847 6.741 1.00 0.00 H new