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 -128:sc= 1.85 USER MOD Set 1.2: A 47 CYS SG : rot 177:sc= 0.128 USER MOD Single : A 20 SER OG : rot 32:sc= 0.147 USER MOD Single : A 23 SER OG : rot -100:sc= -0.667 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 180:sc= 0.069 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 -64:sc= 1.06 USER MOD Single : A 35 CYS SG : rot -44:sc= 0.554 USER MOD Single : A 40 HIS : no HD1:sc= -0.0356 X(o=-0.036,f=-0.2) USER MOD Single : A 41 SER OG : rot -106:sc= 0.603! USER MOD Single : A 44 CYS SG : rot 77:sc= -3.06! USER MOD ----------------------------------------------------------------- ATOM 220 N SER A 20 -3.280 -4.538 -0.674 1.00 0.00 N ATOM 221 CA SER A 20 -2.451 -3.401 -0.293 1.00 0.00 C ATOM 222 C SER A 20 -2.495 -3.177 1.216 1.00 0.00 C ATOM 223 O SER A 20 -3.355 -3.719 1.910 1.00 0.00 O ATOM 224 CB SER A 20 -2.914 -2.138 -1.021 1.00 0.00 C ATOM 225 OG SER A 20 -2.981 -2.351 -2.421 1.00 0.00 O ATOM 0 HA SER A 20 -1.423 -3.621 -0.580 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.894 -1.838 -0.648 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.227 -1.319 -0.807 1.00 0.00 H new ATOM 0 HG SER A 20 -3.227 -3.283 -2.599 1.00 0.00 H new ATOM 231 N SER A 21 -1.562 -2.373 1.716 1.00 0.00 N ATOM 232 CA SER A 21 -1.491 -2.080 3.143 1.00 0.00 C ATOM 233 C SER A 21 -1.233 -0.595 3.379 1.00 0.00 C ATOM 234 O SER A 21 -0.380 0.010 2.729 1.00 0.00 O ATOM 235 CB SER A 21 -0.389 -2.912 3.802 1.00 0.00 C ATOM 236 OG SER A 21 -0.703 -3.193 5.155 1.00 0.00 O ATOM 0 H SER A 21 -0.845 -1.913 1.155 1.00 0.00 H new ATOM 0 HA SER A 21 -2.450 -2.341 3.591 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.257 -3.845 3.255 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.558 -2.375 3.749 1.00 0.00 H new ATOM 0 HG SER A 21 0.051 -2.935 5.726 1.00 0.00 H new ATOM 242 N TRP A 22 -1.976 -0.014 4.314 1.00 0.00 N ATOM 243 CA TRP A 22 -1.829 1.401 4.637 1.00 0.00 C ATOM 244 C TRP A 22 -0.473 1.674 5.278 1.00 0.00 C ATOM 245 O TRP A 22 -0.012 0.911 6.126 1.00 0.00 O ATOM 246 CB TRP A 22 -2.951 1.850 5.576 1.00 0.00 C ATOM 247 CG TRP A 22 -2.881 3.304 5.932 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.714 3.835 7.179 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.977 4.412 5.032 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.701 5.207 7.108 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.860 5.586 5.801 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.150 4.528 3.650 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.911 6.856 5.234 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.201 5.789 3.088 1.00 0.00 C ATOM 255 CH2 TRP A 22 -3.081 6.940 3.878 1.00 0.00 C ATOM 0 H TRP A 22 -2.686 -0.500 4.862 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.892 1.969 3.709 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.913 1.644 5.106 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.910 1.257 6.490 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.608 3.261 8.088 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.591 5.841 7.900 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.242 3.647 3.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.820 7.744 5.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.336 5.889 2.021 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.123 7.912 3.409 1.00 0.00 H new ATOM 266 N SER A 23 0.161 2.768 4.867 1.00 0.00 N ATOM 267 CA SER A 23 1.466 3.140 5.399 1.00 0.00 C ATOM 268 C SER A 23 1.413 4.516 6.057 1.00 0.00 C ATOM 269 O SER A 23 1.440 5.542 5.378 1.00 0.00 O ATOM 270 CB SER A 23 2.515 3.135 4.285 1.00 0.00 C ATOM 271 OG SER A 23 3.800 2.824 4.796 1.00 0.00 O ATOM 0 H SER A 23 -0.208 3.412 4.167 1.00 0.00 H new ATOM 0 HA SER A 23 1.745 2.406 6.155 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.237 2.407 3.523 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.539 4.111 3.800 1.00 0.00 H new ATOM 0 HG SER A 23 4.316 3.650 4.909 1.00 0.00 H new ATOM 277 N ALA A 24 1.337 4.528 7.384 1.00 0.00 N ATOM 278 CA ALA A 24 1.282 5.776 8.134 1.00 0.00 C ATOM 279 C ALA A 24 2.515 6.633 7.867 1.00 0.00 C ATOM 280 O ALA A 24 2.412 7.845 7.680 1.00 0.00 O ATOM 281 CB ALA A 24 1.148 5.492 9.623 1.00 0.00 C ATOM 0 H ALA A 24 1.312 3.687 7.961 1.00 0.00 H new ATOM 0 HA ALA A 24 0.406 6.332 7.800 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.108 6.433 10.171 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.234 4.927 9.805 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.006 4.911 9.961 1.00 0.00 H new ATOM 287 N ASP A 25 3.680 5.995 7.849 1.00 0.00 N ATOM 288 CA ASP A 25 4.934 6.699 7.604 1.00 0.00 C ATOM 289 C ASP A 25 4.899 7.417 6.258 1.00 0.00 C ATOM 290 O ASP A 25 5.392 8.538 6.128 1.00 0.00 O ATOM 291 CB ASP A 25 6.109 5.721 7.644 1.00 0.00 C ATOM 292 CG ASP A 25 6.042 4.783 8.833 1.00 0.00 C ATOM 293 OD1 ASP A 25 6.195 5.262 9.976 1.00 0.00 O ATOM 294 OD2 ASP A 25 5.836 3.569 8.621 1.00 0.00 O ATOM 0 H ASP A 25 3.782 4.992 8.001 1.00 0.00 H new ATOM 0 HA ASP A 25 5.064 7.443 8.390 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.123 5.136 6.724 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.043 6.281 7.679 1.00 0.00 H new ATOM 299 N LEU A 26 4.315 6.764 5.260 1.00 0.00 N ATOM 300 CA LEU A 26 4.217 7.340 3.923 1.00 0.00 C ATOM 301 C LEU A 26 2.822 7.906 3.675 1.00 0.00 C ATOM 302 O LEU A 26 2.483 8.277 2.551 1.00 0.00 O ATOM 303 CB LEU A 26 4.547 6.284 2.866 1.00 0.00 C ATOM 304 CG LEU A 26 5.972 5.730 2.893 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.008 4.323 2.318 1.00 0.00 C ATOM 306 CD2 LEU A 26 6.914 6.646 2.126 1.00 0.00 C ATOM 0 H LEU A 26 3.902 5.836 5.351 1.00 0.00 H new ATOM 0 HA LEU A 26 4.938 8.155 3.851 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.853 5.452 2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.365 6.715 1.881 1.00 0.00 H new ATOM 0 HG LEU A 26 6.305 5.685 3.930 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.030 3.945 2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.364 3.672 2.909 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.656 4.342 1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.924 6.237 2.155 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.584 6.723 1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.910 7.636 2.582 1.00 0.00 H new ATOM 318 N ASP A 27 2.019 7.971 4.731 1.00 0.00 N ATOM 319 CA ASP A 27 0.662 8.495 4.629 1.00 0.00 C ATOM 320 C ASP A 27 -0.006 8.026 3.341 1.00 0.00 C ATOM 321 O ASP A 27 -0.736 8.780 2.697 1.00 0.00 O ATOM 322 CB ASP A 27 0.678 10.023 4.684 1.00 0.00 C ATOM 323 CG ASP A 27 -0.681 10.604 5.022 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.700 10.010 4.611 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.726 11.652 5.699 1.00 0.00 O ATOM 0 H ASP A 27 2.284 7.667 5.668 1.00 0.00 H new ATOM 0 HA ASP A 27 0.087 8.115 5.473 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.405 10.349 5.428 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.009 10.415 3.722 1.00 0.00 H new ATOM 330 N LYS A 28 0.250 6.777 2.968 1.00 0.00 N ATOM 331 CA LYS A 28 -0.325 6.206 1.756 1.00 0.00 C ATOM 332 C LYS A 28 -0.269 4.682 1.793 1.00 0.00 C ATOM 333 O LYS A 28 0.528 4.098 2.529 1.00 0.00 O ATOM 334 CB LYS A 28 0.415 6.724 0.522 1.00 0.00 C ATOM 335 CG LYS A 28 1.817 6.159 0.371 1.00 0.00 C ATOM 336 CD LYS A 28 2.551 6.792 -0.799 1.00 0.00 C ATOM 337 CE LYS A 28 4.057 6.777 -0.587 1.00 0.00 C ATOM 338 NZ LYS A 28 4.799 6.776 -1.878 1.00 0.00 N ATOM 0 H LYS A 28 0.853 6.140 3.489 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.369 6.513 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.164 6.479 -0.368 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.474 7.811 0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.379 6.329 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.762 5.080 0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.306 6.256 -1.716 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.211 7.819 -0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.350 7.648 -0.001 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.334 5.896 -0.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.822 6.766 -1.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.539 5.932 -2.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.555 7.630 -2.419 1.00 0.00 H new ATOM 352 N CYS A 29 -1.118 4.044 0.995 1.00 0.00 N ATOM 353 CA CYS A 29 -1.164 2.587 0.935 1.00 0.00 C ATOM 354 C CYS A 29 -0.130 2.050 -0.049 1.00 0.00 C ATOM 355 O CYS A 29 0.312 2.762 -0.950 1.00 0.00 O ATOM 356 CB CYS A 29 -2.562 2.116 0.533 1.00 0.00 C ATOM 357 SG CYS A 29 -3.153 2.810 -1.029 1.00 0.00 S ATOM 0 H CYS A 29 -1.784 4.512 0.381 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.930 2.200 1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.560 1.029 0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.264 2.379 1.324 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.342 2.351 -1.285 1.00 0.00 H new ATOM 363 N MET A 30 0.253 0.790 0.132 1.00 0.00 N ATOM 364 CA MET A 30 1.236 0.158 -0.741 1.00 0.00 C ATOM 365 C MET A 30 0.681 -1.130 -1.341 1.00 0.00 C ATOM 366 O MET A 30 -0.074 -1.854 -0.692 1.00 0.00 O ATOM 367 CB MET A 30 2.521 -0.140 0.034 1.00 0.00 C ATOM 368 CG MET A 30 3.147 1.091 0.668 1.00 0.00 C ATOM 369 SD MET A 30 3.703 2.295 -0.554 1.00 0.00 S ATOM 370 CE MET A 30 5.439 1.872 -0.680 1.00 0.00 C ATOM 0 H MET A 30 -0.102 0.187 0.874 1.00 0.00 H new ATOM 0 HA MET A 30 1.462 0.849 -1.553 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.304 -0.870 0.814 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.244 -0.599 -0.640 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.422 1.561 1.332 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.993 0.787 1.284 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.923 2.531 -1.401 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.914 1.989 0.294 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.539 0.838 -1.010 1.00 0.00 H new ATOM 380 N ASP A 31 1.059 -1.408 -2.584 1.00 0.00 N ATOM 381 CA ASP A 31 0.599 -2.609 -3.272 1.00 0.00 C ATOM 382 C ASP A 31 1.288 -3.852 -2.716 1.00 0.00 C ATOM 383 O ASP A 31 2.430 -3.788 -2.259 1.00 0.00 O ATOM 384 CB ASP A 31 0.862 -2.494 -4.774 1.00 0.00 C ATOM 385 CG ASP A 31 2.336 -2.346 -5.095 1.00 0.00 C ATOM 386 OD1 ASP A 31 3.130 -3.196 -4.640 1.00 0.00 O ATOM 387 OD2 ASP A 31 2.697 -1.380 -5.799 1.00 0.00 O ATOM 0 H ASP A 31 1.682 -0.818 -3.136 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.474 -2.705 -3.105 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.471 -3.378 -5.277 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.319 -1.636 -5.170 1.00 0.00 H new ATOM 392 N CYS A 32 0.587 -4.979 -2.757 1.00 0.00 N ATOM 393 CA CYS A 32 1.131 -6.236 -2.256 1.00 0.00 C ATOM 394 C CYS A 32 2.515 -6.501 -2.838 1.00 0.00 C ATOM 395 O CYS A 32 3.453 -6.829 -2.112 1.00 0.00 O ATOM 396 CB CYS A 32 0.191 -7.394 -2.596 1.00 0.00 C ATOM 397 SG CYS A 32 -1.138 -7.643 -1.396 1.00 0.00 S ATOM 0 H CYS A 32 -0.359 -5.048 -3.132 1.00 0.00 H new ATOM 0 HA CYS A 32 1.222 -6.157 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.249 -7.215 -3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.775 -8.311 -2.671 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.880 -8.642 -1.772 1.00 0.00 H new ATOM 403 N ALA A 33 2.635 -6.357 -4.154 1.00 0.00 N ATOM 404 CA ALA A 33 3.905 -6.580 -4.834 1.00 0.00 C ATOM 405 C ALA A 33 5.057 -5.936 -4.070 1.00 0.00 C ATOM 406 O ALA A 33 6.202 -6.377 -4.168 1.00 0.00 O ATOM 407 CB ALA A 33 3.844 -6.040 -6.255 1.00 0.00 C ATOM 0 H ALA A 33 1.868 -6.087 -4.770 1.00 0.00 H new ATOM 0 HA ALA A 33 4.085 -7.654 -4.873 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.799 -6.213 -6.751 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.052 -6.549 -6.804 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.637 -4.970 -6.229 1.00 0.00 H new ATOM 413 N SER A 34 4.747 -4.890 -3.311 1.00 0.00 N ATOM 414 CA SER A 34 5.758 -4.182 -2.534 1.00 0.00 C ATOM 415 C SER A 34 6.205 -5.015 -1.337 1.00 0.00 C ATOM 416 O SER A 34 7.386 -5.038 -0.989 1.00 0.00 O ATOM 417 CB SER A 34 5.213 -2.834 -2.057 1.00 0.00 C ATOM 418 OG SER A 34 4.363 -2.996 -0.935 1.00 0.00 O ATOM 0 H SER A 34 3.804 -4.514 -3.217 1.00 0.00 H new ATOM 0 HA SER A 34 6.621 -4.010 -3.177 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.041 -2.175 -1.798 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.664 -2.353 -2.867 1.00 0.00 H new ATOM 0 HG SER A 34 3.578 -3.523 -1.193 1.00 0.00 H new ATOM 424 N CYS A 35 5.253 -5.699 -0.712 1.00 0.00 N ATOM 425 CA CYS A 35 5.547 -6.534 0.448 1.00 0.00 C ATOM 426 C CYS A 35 6.081 -7.895 0.015 1.00 0.00 C ATOM 427 O CYS A 35 6.945 -8.472 0.676 1.00 0.00 O ATOM 428 CB CYS A 35 4.293 -6.713 1.305 1.00 0.00 C ATOM 429 SG CYS A 35 3.133 -7.945 0.668 1.00 0.00 S ATOM 0 H CYS A 35 4.271 -5.692 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 35 6.314 -6.034 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.593 -6.999 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.781 -5.754 1.385 1.00 0.00 H new ATOM 0 HG CYS A 35 3.003 -7.795 -0.617 1.00 0.00 H new ATOM 435 N ARG A 36 5.559 -8.404 -1.096 1.00 0.00 N ATOM 436 CA ARG A 36 5.982 -9.700 -1.615 1.00 0.00 C ATOM 437 C ARG A 36 7.500 -9.763 -1.747 1.00 0.00 C ATOM 438 O ARG A 36 8.128 -10.742 -1.343 1.00 0.00 O ATOM 439 CB ARG A 36 5.329 -9.966 -2.973 1.00 0.00 C ATOM 440 CG ARG A 36 3.968 -10.635 -2.873 1.00 0.00 C ATOM 441 CD ARG A 36 3.491 -11.132 -4.229 1.00 0.00 C ATOM 442 NE ARG A 36 4.216 -12.323 -4.662 1.00 0.00 N ATOM 443 CZ ARG A 36 3.889 -13.557 -4.295 1.00 0.00 C ATOM 444 NH1 ARG A 36 2.854 -13.760 -3.492 1.00 0.00 N ATOM 445 NH2 ARG A 36 4.599 -14.590 -4.731 1.00 0.00 N ATOM 0 H ARG A 36 4.843 -7.939 -1.654 1.00 0.00 H new ATOM 0 HA ARG A 36 5.664 -10.468 -0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.222 -9.022 -3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 36 5.991 -10.595 -3.568 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.023 -11.471 -2.176 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.243 -9.929 -2.467 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.425 -11.355 -4.179 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.617 -10.342 -4.969 1.00 0.00 H new ATOM 0 HE ARG A 36 5.018 -12.201 -5.280 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.307 -12.968 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.605 -14.708 -3.211 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.396 -14.437 -5.348 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.347 -15.537 -4.449 1.00 0.00 H new ATOM 459 N ALA A 37 8.084 -8.714 -2.315 1.00 0.00 N ATOM 460 CA ALA A 37 9.529 -8.650 -2.499 1.00 0.00 C ATOM 461 C ALA A 37 10.218 -8.103 -1.253 1.00 0.00 C ATOM 462 O ALA A 37 11.286 -8.576 -0.866 1.00 0.00 O ATOM 463 CB ALA A 37 9.869 -7.795 -3.711 1.00 0.00 C ATOM 0 H ALA A 37 7.579 -7.896 -2.656 1.00 0.00 H new ATOM 0 HA ALA A 37 9.894 -9.663 -2.668 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.951 -7.756 -3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.416 -8.230 -4.602 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.484 -6.786 -3.564 1.00 0.00 H new ATOM 469 N ARG A 38 9.599 -7.105 -0.631 1.00 0.00 N ATOM 470 CA ARG A 38 10.154 -6.494 0.570 1.00 0.00 C ATOM 471 C ARG A 38 9.222 -6.693 1.762 1.00 0.00 C ATOM 472 O ARG A 38 8.414 -5.828 2.101 1.00 0.00 O ATOM 473 CB ARG A 38 10.396 -5.000 0.343 1.00 0.00 C ATOM 474 CG ARG A 38 10.714 -4.648 -1.101 1.00 0.00 C ATOM 475 CD ARG A 38 10.656 -3.147 -1.334 1.00 0.00 C ATOM 476 NE ARG A 38 11.678 -2.434 -0.573 1.00 0.00 N ATOM 477 CZ ARG A 38 11.827 -1.114 -0.598 1.00 0.00 C ATOM 478 NH1 ARG A 38 11.024 -0.367 -1.342 1.00 0.00 N ATOM 479 NH2 ARG A 38 12.781 -0.539 0.123 1.00 0.00 N ATOM 0 H ARG A 38 8.714 -6.703 -0.939 1.00 0.00 H new ATOM 0 HA ARG A 38 11.105 -6.981 0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.512 -4.445 0.657 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.220 -4.673 0.978 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.706 -5.019 -1.357 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.006 -5.148 -1.763 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.785 -2.940 -2.396 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.670 -2.775 -1.054 1.00 0.00 H new ATOM 0 HE ARG A 38 12.313 -2.980 0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.289 -0.805 -1.897 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.141 0.646 -1.359 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.401 -1.110 0.697 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.895 0.474 0.103 1.00 0.00 H new ATOM 493 N PRO A 39 9.336 -7.859 2.414 1.00 0.00 N ATOM 494 CA PRO A 39 8.512 -8.200 3.578 1.00 0.00 C ATOM 495 C PRO A 39 8.869 -7.367 4.804 1.00 0.00 C ATOM 496 O PRO A 39 8.130 -7.345 5.789 1.00 0.00 O ATOM 497 CB PRO A 39 8.835 -9.676 3.821 1.00 0.00 C ATOM 498 CG PRO A 39 10.194 -9.867 3.244 1.00 0.00 C ATOM 499 CD PRO A 39 10.278 -8.936 2.066 1.00 0.00 C ATOM 0 HA PRO A 39 7.454 -8.005 3.400 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.820 -9.915 4.884 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.105 -10.326 3.338 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.966 -9.637 3.979 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.345 -10.901 2.936 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.290 -8.555 1.926 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.994 -9.434 1.139 1.00 0.00 H new ATOM 507 N HIS A 40 10.007 -6.683 4.739 1.00 0.00 N ATOM 508 CA HIS A 40 10.462 -5.847 5.844 1.00 0.00 C ATOM 509 C HIS A 40 9.843 -4.455 5.764 1.00 0.00 C ATOM 510 O HIS A 40 10.495 -3.456 6.066 1.00 0.00 O ATOM 511 CB HIS A 40 11.987 -5.741 5.838 1.00 0.00 C ATOM 512 CG HIS A 40 12.673 -6.939 6.418 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.366 -7.455 7.659 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.656 -7.724 5.918 1.00 0.00 C ATOM 515 CE1 HIS A 40 13.131 -8.505 7.899 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.923 -8.690 6.858 1.00 0.00 N ATOM 0 H HIS A 40 10.631 -6.691 3.932 1.00 0.00 H new ATOM 0 HA HIS A 40 10.142 -6.314 6.775 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.329 -5.598 4.813 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.284 -4.855 6.400 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.140 -7.612 4.959 1.00 0.00 H new ATOM 0 HE1 HIS A 40 13.112 -9.109 8.794 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.619 -9.430 6.767 1.00 0.00 H new ATOM 524 N SER A 41 8.580 -4.397 5.353 1.00 0.00 N ATOM 525 CA SER A 41 7.874 -3.127 5.228 1.00 0.00 C ATOM 526 C SER A 41 7.158 -2.773 6.528 1.00 0.00 C ATOM 527 O SER A 41 6.597 -3.641 7.197 1.00 0.00 O ATOM 528 CB SER A 41 6.866 -3.191 4.079 1.00 0.00 C ATOM 529 OG SER A 41 7.519 -3.118 2.823 1.00 0.00 O ATOM 0 H SER A 41 8.025 -5.215 5.101 1.00 0.00 H new ATOM 0 HA SER A 41 8.609 -2.351 5.015 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.296 -4.118 4.143 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.153 -2.371 4.170 1.00 0.00 H new ATOM 0 HG SER A 41 7.365 -2.236 2.425 1.00 0.00 H new ATOM 535 N ASP A 42 7.184 -1.492 6.880 1.00 0.00 N ATOM 536 CA ASP A 42 6.537 -1.021 8.099 1.00 0.00 C ATOM 537 C ASP A 42 5.019 -1.092 7.971 1.00 0.00 C ATOM 538 O ASP A 42 4.316 -1.383 8.940 1.00 0.00 O ATOM 539 CB ASP A 42 6.969 0.413 8.410 1.00 0.00 C ATOM 540 CG ASP A 42 8.471 0.544 8.565 1.00 0.00 C ATOM 541 OD1 ASP A 42 8.974 0.319 9.687 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.144 0.872 7.566 1.00 0.00 O ATOM 0 H ASP A 42 7.646 -0.762 6.338 1.00 0.00 H new ATOM 0 HA ASP A 42 6.845 -1.670 8.918 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.630 1.073 7.611 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.482 0.746 9.327 1.00 0.00 H new ATOM 547 N PHE A 43 4.518 -0.823 6.770 1.00 0.00 N ATOM 548 CA PHE A 43 3.082 -0.854 6.516 1.00 0.00 C ATOM 549 C PHE A 43 2.547 -2.281 6.596 1.00 0.00 C ATOM 550 O PHE A 43 1.350 -2.496 6.790 1.00 0.00 O ATOM 551 CB PHE A 43 2.773 -0.258 5.141 1.00 0.00 C ATOM 552 CG PHE A 43 3.715 -0.715 4.064 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.462 -1.875 3.350 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.855 0.015 3.766 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.326 -2.299 2.358 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.723 -0.404 2.775 1.00 0.00 C ATOM 557 CZ PHE A 43 5.459 -1.562 2.071 1.00 0.00 C ATOM 0 H PHE A 43 5.085 -0.581 5.957 1.00 0.00 H new ATOM 0 HA PHE A 43 2.589 -0.256 7.283 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.754 -0.525 4.859 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.811 0.829 5.208 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.578 -2.455 3.571 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.067 0.921 4.314 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.116 -3.205 1.808 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.607 0.174 2.552 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.137 -1.891 1.297 1.00 0.00 H new ATOM 567 N CYS A 44 3.441 -3.251 6.445 1.00 0.00 N ATOM 568 CA CYS A 44 3.059 -4.658 6.499 1.00 0.00 C ATOM 569 C CYS A 44 3.334 -5.244 7.880 1.00 0.00 C ATOM 570 O CYS A 44 2.674 -6.192 8.307 1.00 0.00 O ATOM 571 CB CYS A 44 3.815 -5.454 5.434 1.00 0.00 C ATOM 572 SG CYS A 44 2.975 -5.533 3.835 1.00 0.00 S ATOM 0 H CYS A 44 4.435 -3.090 6.284 1.00 0.00 H new ATOM 0 HA CYS A 44 1.989 -4.726 6.302 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.800 -5.008 5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.974 -6.469 5.799 1.00 0.00 H new ATOM 0 HG CYS A 44 3.122 -4.402 3.211 1.00 0.00 H new ATOM 578 N LEU A 45 4.313 -4.674 8.574 1.00 0.00 N ATOM 579 CA LEU A 45 4.677 -5.141 9.907 1.00 0.00 C ATOM 580 C LEU A 45 3.690 -4.630 10.951 1.00 0.00 C ATOM 581 O LEU A 45 3.139 -5.405 11.731 1.00 0.00 O ATOM 582 CB LEU A 45 6.093 -4.682 10.260 1.00 0.00 C ATOM 583 CG LEU A 45 6.827 -5.518 11.310 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.078 -5.491 12.633 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.004 -6.949 10.824 1.00 0.00 C ATOM 0 H LEU A 45 4.869 -3.888 8.236 1.00 0.00 H new ATOM 0 HA LEU A 45 4.644 -6.231 9.905 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.689 -4.676 9.348 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.042 -3.653 10.615 1.00 0.00 H new ATOM 0 HG LEU A 45 7.815 -5.084 11.467 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.615 -6.091 13.367 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.004 -4.463 12.988 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.077 -5.899 12.493 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.528 -7.529 11.584 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.026 -7.394 10.638 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.585 -6.951 9.902 1.00 0.00 H new ATOM 597 N GLY A 46 3.470 -3.318 10.958 1.00 0.00 N ATOM 598 CA GLY A 46 2.547 -2.726 11.909 1.00 0.00 C ATOM 599 C GLY A 46 1.112 -3.146 11.663 1.00 0.00 C ATOM 600 O GLY A 46 0.272 -3.070 12.561 1.00 0.00 O ATOM 0 H GLY A 46 3.914 -2.655 10.322 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.838 -3.013 12.920 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.619 -1.640 11.853 1.00 0.00 H new ATOM 604 N CYS A 47 0.828 -3.588 10.443 1.00 0.00 N ATOM 605 CA CYS A 47 -0.518 -4.019 10.080 1.00 0.00 C ATOM 606 C CYS A 47 -0.778 -5.446 10.554 1.00 0.00 C ATOM 607 O CYS A 47 -1.345 -6.259 9.825 1.00 0.00 O ATOM 608 CB CYS A 47 -0.714 -3.929 8.566 1.00 0.00 C ATOM 609 SG CYS A 47 -1.349 -2.334 7.998 1.00 0.00 S ATOM 0 H CYS A 47 1.511 -3.657 9.689 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.230 -3.356 10.571 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.239 -4.124 8.075 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.401 -4.714 8.252 1.00 0.00 H new ATOM 0 HG CYS A 47 -1.410 -2.329 6.699 1.00 0.00 H new