USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 362 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 19 CYS SG : rot -99:sc= 0.0298 USER MOD Set 1.2: A 20 LYS NZ :NH3+ 140:sc= 1.4 (180deg=0) USER MOD Set 1.3: A 21 CYS SG : rot 180:sc= 1.12 USER MOD Set 1.4: A 23 THR OG1 : rot 147:sc= 0.516 USER MOD Set 1.5: A 42 HIS :FLIP no HE2:sc= 0.334 F(o=0.52,f=2) USER MOD Set 1.6: A 45 CYS SG : rot -163:sc= -1.38 USER MOD Set 2.1: A 34 CYS SG : rot -179:sc= 0.357 USER MOD Set 2.2: A 37 CYS SG : rot -22:sc= 0.724 USER MOD Set 2.3: A 60 CYS SG : rot -120:sc= -0.268 USER MOD Set 2.4: A 63 CYS SG : rot 83:sc= 0.914 USER MOD Single : A 24 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0613) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HE2:sc= -8.65! C(o=-10!,f=-8.7!) USER MOD Single : A 43 THR OG1 : rot 120:sc= 0 USER MOD Single : A 49 ASN :FLIP amide:sc= -0.342 F(o=-3.1,f=-0.34) USER MOD Single : A 50 ASN : amide:sc= -0.791 K(o=-0.79,f=-5.3!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 SER OG : rot -91:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 3.069 11.914 5.425 1.00 0.00 N ATOM 218 CA VAL A 17 4.413 11.348 5.415 1.00 0.00 C ATOM 219 C VAL A 17 4.708 10.612 6.717 1.00 0.00 C ATOM 220 O VAL A 17 5.828 10.658 7.227 1.00 0.00 O ATOM 221 CB VAL A 17 5.479 12.439 5.202 1.00 0.00 C ATOM 222 CG1 VAL A 17 5.257 13.151 3.876 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.465 13.430 6.356 1.00 0.00 C ATOM 0 HA VAL A 17 4.454 10.643 4.585 1.00 0.00 H new ATOM 0 HB VAL A 17 6.459 11.963 5.173 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.020 13.918 3.743 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.321 12.430 3.061 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.271 13.615 3.873 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.224 14.194 6.189 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.484 13.901 6.419 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.676 12.906 7.288 1.00 0.00 H new ATOM 233 N ASP A 18 3.698 9.933 7.249 1.00 0.00 N ATOM 234 CA ASP A 18 3.850 9.184 8.491 1.00 0.00 C ATOM 235 C ASP A 18 4.249 7.739 8.209 1.00 0.00 C ATOM 236 O ASP A 18 3.585 7.038 7.446 1.00 0.00 O ATOM 237 CB ASP A 18 2.549 9.219 9.294 1.00 0.00 C ATOM 238 CG ASP A 18 2.766 8.904 10.761 1.00 0.00 C ATOM 239 OD1 ASP A 18 2.791 7.706 11.113 1.00 0.00 O ATOM 240 OD2 ASP A 18 2.909 9.855 11.558 1.00 0.00 O ATOM 0 H ASP A 18 2.765 9.886 6.840 1.00 0.00 H new ATOM 0 HA ASP A 18 4.642 9.653 9.075 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.094 10.205 9.200 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.845 8.502 8.872 1.00 0.00 H new ATOM 245 N CYS A 19 5.340 7.301 8.830 1.00 0.00 N ATOM 246 CA CYS A 19 5.830 5.940 8.645 1.00 0.00 C ATOM 247 C CYS A 19 6.109 5.276 9.990 1.00 0.00 C ATOM 248 O CYS A 19 6.549 5.927 10.938 1.00 0.00 O ATOM 249 CB CYS A 19 7.100 5.945 7.793 1.00 0.00 C ATOM 250 SG CYS A 19 7.521 4.323 7.077 1.00 0.00 S ATOM 0 H CYS A 19 5.901 7.869 9.465 1.00 0.00 H new ATOM 0 HA CYS A 19 5.058 5.368 8.130 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.980 6.667 6.985 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.934 6.288 8.405 1.00 0.00 H new ATOM 0 HG CYS A 19 8.436 3.753 7.803 1.00 0.00 H new ATOM 255 N LYS A 20 5.851 3.975 10.066 1.00 0.00 N ATOM 256 CA LYS A 20 6.076 3.220 11.293 1.00 0.00 C ATOM 257 C LYS A 20 7.409 3.599 11.929 1.00 0.00 C ATOM 258 O LYS A 20 7.538 3.630 13.153 1.00 0.00 O ATOM 259 CB LYS A 20 6.046 1.717 11.004 1.00 0.00 C ATOM 260 CG LYS A 20 7.224 1.233 10.177 1.00 0.00 C ATOM 261 CD LYS A 20 8.389 0.813 11.057 1.00 0.00 C ATOM 262 CE LYS A 20 9.237 -0.256 10.386 1.00 0.00 C ATOM 263 NZ LYS A 20 9.995 0.286 9.224 1.00 0.00 N ATOM 0 H LYS A 20 5.486 3.421 9.292 1.00 0.00 H new ATOM 0 HA LYS A 20 5.277 3.466 11.993 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.029 1.174 11.949 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.121 1.475 10.480 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.913 0.392 9.557 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.545 2.025 9.501 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.008 1.682 11.282 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.011 0.436 12.007 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.935 -0.675 11.111 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.596 -1.072 10.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.951 -0.123 9.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.502 0.040 8.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.062 1.321 9.306 1.00 0.00 H new ATOM 277 N CYS A 21 8.398 3.889 11.090 1.00 0.00 N ATOM 278 CA CYS A 21 9.722 4.268 11.570 1.00 0.00 C ATOM 279 C CYS A 21 9.630 5.419 12.568 1.00 0.00 C ATOM 280 O CYS A 21 10.246 5.383 13.632 1.00 0.00 O ATOM 281 CB CYS A 21 10.618 4.667 10.396 1.00 0.00 C ATOM 282 SG CYS A 21 10.815 3.366 9.136 1.00 0.00 S ATOM 0 H CYS A 21 8.308 3.869 10.074 1.00 0.00 H new ATOM 0 HA CYS A 21 10.158 3.406 12.075 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.203 5.557 9.922 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.602 4.939 10.779 1.00 0.00 H new ATOM 0 HG CYS A 21 11.587 3.798 8.183 1.00 0.00 H new ATOM 287 N GLY A 22 8.855 6.441 12.215 1.00 0.00 N ATOM 288 CA GLY A 22 8.696 7.588 13.089 1.00 0.00 C ATOM 289 C GLY A 22 8.958 8.900 12.377 1.00 0.00 C ATOM 290 O GLY A 22 9.544 9.820 12.949 1.00 0.00 O ATOM 0 H GLY A 22 8.335 6.494 11.339 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.684 7.594 13.495 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.378 7.494 13.934 1.00 0.00 H new ATOM 294 N THR A 23 8.525 8.988 11.123 1.00 0.00 N ATOM 295 CA THR A 23 8.718 10.196 10.331 1.00 0.00 C ATOM 296 C THR A 23 7.476 11.079 10.362 1.00 0.00 C ATOM 297 O THR A 23 6.379 10.638 10.018 1.00 0.00 O ATOM 298 CB THR A 23 9.058 9.859 8.867 1.00 0.00 C ATOM 299 OG1 THR A 23 10.209 9.008 8.814 1.00 0.00 O ATOM 300 CG2 THR A 23 9.321 11.126 8.067 1.00 0.00 C ATOM 0 H THR A 23 8.038 8.237 10.634 1.00 0.00 H new ATOM 0 HA THR A 23 9.554 10.735 10.776 1.00 0.00 H new ATOM 0 HB THR A 23 8.204 9.342 8.429 1.00 0.00 H new ATOM 0 HG1 THR A 23 10.125 8.391 8.057 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.559 10.863 7.036 1.00 0.00 H new ATOM 0 HG22 THR A 23 8.433 11.758 8.084 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.160 11.666 8.506 1.00 0.00 H new ATOM 308 N LYS A 24 7.654 12.329 10.777 1.00 0.00 N ATOM 309 CA LYS A 24 6.548 13.276 10.852 1.00 0.00 C ATOM 310 C LYS A 24 6.489 14.143 9.598 1.00 0.00 C ATOM 311 O LYS A 24 5.413 14.393 9.055 1.00 0.00 O ATOM 312 CB LYS A 24 6.691 14.161 12.092 1.00 0.00 C ATOM 313 CG LYS A 24 7.971 14.979 12.111 1.00 0.00 C ATOM 314 CD LYS A 24 7.959 16.006 13.231 1.00 0.00 C ATOM 315 CE LYS A 24 9.274 16.766 13.303 1.00 0.00 C ATOM 316 NZ LYS A 24 9.496 17.606 12.094 1.00 0.00 N ATOM 0 H LYS A 24 8.555 12.710 11.067 1.00 0.00 H new ATOM 0 HA LYS A 24 5.620 12.709 10.924 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.837 14.836 12.146 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.658 13.533 12.982 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.827 14.315 12.234 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.095 15.485 11.153 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.140 16.708 13.074 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.773 15.507 14.182 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.280 17.399 14.191 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.097 16.059 13.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.331 18.209 12.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.651 16.992 11.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.661 18.204 11.929 1.00 0.00 H new ATOM 330 N ASP A 25 7.651 14.598 9.144 1.00 0.00 N ATOM 331 CA ASP A 25 7.732 15.436 7.953 1.00 0.00 C ATOM 332 C ASP A 25 8.471 14.714 6.831 1.00 0.00 C ATOM 333 O ASP A 25 8.984 13.611 7.020 1.00 0.00 O ATOM 334 CB ASP A 25 8.434 16.755 8.278 1.00 0.00 C ATOM 335 CG ASP A 25 9.935 16.677 8.078 1.00 0.00 C ATOM 336 OD1 ASP A 25 10.549 15.708 8.571 1.00 0.00 O ATOM 337 OD2 ASP A 25 10.495 17.585 7.429 1.00 0.00 O ATOM 0 H ASP A 25 8.551 14.401 9.583 1.00 0.00 H new ATOM 0 HA ASP A 25 6.717 15.648 7.617 1.00 0.00 H new ATOM 0 HB2 ASP A 25 8.027 17.545 7.647 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.222 17.031 9.311 1.00 0.00 H new ATOM 342 N ASP A 26 8.521 15.344 5.662 1.00 0.00 N ATOM 343 CA ASP A 26 9.198 14.763 4.508 1.00 0.00 C ATOM 344 C ASP A 26 10.653 14.441 4.837 1.00 0.00 C ATOM 345 O ASP A 26 11.450 15.338 5.110 1.00 0.00 O ATOM 346 CB ASP A 26 9.130 15.718 3.316 1.00 0.00 C ATOM 347 CG ASP A 26 9.402 17.156 3.710 1.00 0.00 C ATOM 348 OD1 ASP A 26 10.208 17.374 4.638 1.00 0.00 O ATOM 349 OD2 ASP A 26 8.808 18.064 3.090 1.00 0.00 O ATOM 0 H ASP A 26 8.101 16.257 5.489 1.00 0.00 H new ATOM 0 HA ASP A 26 8.689 13.835 4.248 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.855 15.407 2.563 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.144 15.651 2.856 1.00 0.00 H new ATOM 354 N ASP A 27 10.990 13.157 4.809 1.00 0.00 N ATOM 355 CA ASP A 27 12.349 12.717 5.104 1.00 0.00 C ATOM 356 C ASP A 27 13.283 13.021 3.938 1.00 0.00 C ATOM 357 O ASP A 27 14.280 13.724 4.095 1.00 0.00 O ATOM 358 CB ASP A 27 12.367 11.218 5.411 1.00 0.00 C ATOM 359 CG ASP A 27 13.774 10.677 5.569 1.00 0.00 C ATOM 360 OD1 ASP A 27 14.385 10.304 4.545 1.00 0.00 O ATOM 361 OD2 ASP A 27 14.265 10.626 6.716 1.00 0.00 O ATOM 0 H ASP A 27 10.341 12.402 4.585 1.00 0.00 H new ATOM 0 HA ASP A 27 12.700 13.264 5.979 1.00 0.00 H new ATOM 0 HB2 ASP A 27 11.804 11.030 6.325 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.862 10.680 4.609 1.00 0.00 H new ATOM 366 N GLY A 28 12.954 12.484 2.766 1.00 0.00 N ATOM 367 CA GLY A 28 13.775 12.708 1.591 1.00 0.00 C ATOM 368 C GLY A 28 13.754 11.531 0.636 1.00 0.00 C ATOM 369 O GLY A 28 13.752 11.711 -0.581 1.00 0.00 O ATOM 0 H GLY A 28 12.134 11.898 2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.425 13.600 1.071 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.802 12.902 1.901 1.00 0.00 H new ATOM 373 N GLU A 29 13.741 10.322 1.189 1.00 0.00 N ATOM 374 CA GLU A 29 13.723 9.111 0.377 1.00 0.00 C ATOM 375 C GLU A 29 12.348 8.896 -0.249 1.00 0.00 C ATOM 376 O GLU A 29 11.335 9.349 0.283 1.00 0.00 O ATOM 377 CB GLU A 29 14.104 7.896 1.225 1.00 0.00 C ATOM 378 CG GLU A 29 15.445 8.039 1.926 1.00 0.00 C ATOM 379 CD GLU A 29 16.104 6.702 2.203 1.00 0.00 C ATOM 380 OE1 GLU A 29 16.109 5.844 1.296 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.614 6.513 3.327 1.00 0.00 O ATOM 0 H GLU A 29 13.743 10.155 2.195 1.00 0.00 H new ATOM 0 HA GLU A 29 14.453 9.230 -0.423 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.329 7.728 1.973 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.129 7.012 0.588 1.00 0.00 H new ATOM 0 HG2 GLU A 29 16.109 8.647 1.311 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.304 8.572 2.866 1.00 0.00 H new ATOM 388 N ARG A 30 12.323 8.204 -1.384 1.00 0.00 N ATOM 389 CA ARG A 30 11.074 7.931 -2.084 1.00 0.00 C ATOM 390 C ARG A 30 9.990 7.482 -1.109 1.00 0.00 C ATOM 391 O ARG A 30 10.285 7.056 0.008 1.00 0.00 O ATOM 392 CB ARG A 30 11.289 6.858 -3.154 1.00 0.00 C ATOM 393 CG ARG A 30 10.044 6.555 -3.971 1.00 0.00 C ATOM 394 CD ARG A 30 10.302 5.463 -4.996 1.00 0.00 C ATOM 395 NE ARG A 30 11.237 5.894 -6.032 1.00 0.00 N ATOM 396 CZ ARG A 30 11.289 5.357 -7.246 1.00 0.00 C ATOM 397 NH1 ARG A 30 10.463 4.372 -7.574 1.00 0.00 N ATOM 398 NH2 ARG A 30 12.167 5.804 -8.134 1.00 0.00 N ATOM 0 H ARG A 30 13.153 7.823 -1.838 1.00 0.00 H new ATOM 0 HA ARG A 30 10.747 8.853 -2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.084 7.181 -3.826 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.630 5.941 -2.674 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.237 6.248 -3.306 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.711 7.460 -4.478 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.699 4.581 -4.494 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.359 5.169 -5.458 1.00 0.00 H new ATOM 0 HE ARG A 30 11.886 6.649 -5.811 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.787 4.026 -6.894 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.504 3.961 -8.507 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.804 6.561 -7.885 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.206 5.391 -9.066 1.00 0.00 H new ATOM 412 N MET A 31 8.737 7.582 -1.538 1.00 0.00 N ATOM 413 CA MET A 31 7.609 7.185 -0.703 1.00 0.00 C ATOM 414 C MET A 31 6.369 6.923 -1.551 1.00 0.00 C ATOM 415 O MET A 31 6.337 7.249 -2.739 1.00 0.00 O ATOM 416 CB MET A 31 7.311 8.268 0.336 1.00 0.00 C ATOM 417 CG MET A 31 8.291 8.282 1.498 1.00 0.00 C ATOM 418 SD MET A 31 7.662 9.187 2.925 1.00 0.00 S ATOM 419 CE MET A 31 8.314 10.824 2.602 1.00 0.00 C ATOM 0 H MET A 31 8.476 7.935 -2.459 1.00 0.00 H new ATOM 0 HA MET A 31 7.877 6.262 -0.189 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.325 9.242 -0.152 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.303 8.121 0.723 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.514 7.257 1.792 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.229 8.731 1.172 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.009 11.501 3.400 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.402 10.780 2.559 1.00 0.00 H new ATOM 0 HE3 MET A 31 7.928 11.188 1.650 1.00 0.00 H new ATOM 429 N LEU A 32 5.351 6.331 -0.936 1.00 0.00 N ATOM 430 CA LEU A 32 4.108 6.025 -1.636 1.00 0.00 C ATOM 431 C LEU A 32 2.911 6.145 -0.698 1.00 0.00 C ATOM 432 O LEU A 32 2.940 5.648 0.427 1.00 0.00 O ATOM 433 CB LEU A 32 4.167 4.615 -2.227 1.00 0.00 C ATOM 434 CG LEU A 32 3.832 3.471 -1.270 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.472 2.214 -2.047 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.997 3.204 -0.329 1.00 0.00 C ATOM 0 H LEU A 32 5.362 6.053 0.045 1.00 0.00 H new ATOM 0 HA LEU A 32 3.987 6.747 -2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.480 4.568 -3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.170 4.450 -2.622 1.00 0.00 H new ATOM 0 HG LEU A 32 2.969 3.764 -0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.237 1.410 -1.350 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.606 2.412 -2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.315 1.918 -2.671 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.740 2.387 0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.879 2.933 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.208 4.101 0.253 1.00 0.00 H new ATOM 448 N ALA A 33 1.860 6.808 -1.170 1.00 0.00 N ATOM 449 CA ALA A 33 0.652 6.990 -0.375 1.00 0.00 C ATOM 450 C ALA A 33 -0.191 5.719 -0.360 1.00 0.00 C ATOM 451 O ALA A 33 -0.120 4.903 -1.280 1.00 0.00 O ATOM 452 CB ALA A 33 -0.161 8.159 -0.911 1.00 0.00 C ATOM 0 H ALA A 33 1.821 7.228 -2.099 1.00 0.00 H new ATOM 0 HA ALA A 33 0.950 7.209 0.650 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.060 8.284 -0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.436 9.070 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.442 7.963 -1.946 1.00 0.00 H new ATOM 458 N CYS A 34 -0.989 5.557 0.690 1.00 0.00 N ATOM 459 CA CYS A 34 -1.846 4.385 0.826 1.00 0.00 C ATOM 460 C CYS A 34 -3.300 4.737 0.526 1.00 0.00 C ATOM 461 O CYS A 34 -4.019 5.240 1.389 1.00 0.00 O ATOM 462 CB CYS A 34 -1.731 3.805 2.237 1.00 0.00 C ATOM 463 SG CYS A 34 -3.116 2.719 2.709 1.00 0.00 S ATOM 0 H CYS A 34 -1.060 6.223 1.459 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.515 3.638 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.800 3.243 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.667 4.626 2.952 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.939 2.294 3.925 1.00 0.00 H new ATOM 468 N ASP A 35 -3.726 4.469 -0.704 1.00 0.00 N ATOM 469 CA ASP A 35 -5.094 4.755 -1.119 1.00 0.00 C ATOM 470 C ASP A 35 -6.069 4.538 0.035 1.00 0.00 C ATOM 471 O ASP A 35 -7.035 5.283 0.193 1.00 0.00 O ATOM 472 CB ASP A 35 -5.485 3.873 -2.305 1.00 0.00 C ATOM 473 CG ASP A 35 -6.939 4.045 -2.701 1.00 0.00 C ATOM 474 OD1 ASP A 35 -7.803 4.037 -1.800 1.00 0.00 O ATOM 475 OD2 ASP A 35 -7.212 4.188 -3.911 1.00 0.00 O ATOM 0 H ASP A 35 -3.143 4.054 -1.431 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.144 5.801 -1.422 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.849 4.112 -3.157 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.301 2.829 -2.053 1.00 0.00 H new ATOM 480 N GLY A 36 -5.807 3.512 0.839 1.00 0.00 N ATOM 481 CA GLY A 36 -6.671 3.215 1.967 1.00 0.00 C ATOM 482 C GLY A 36 -6.861 4.409 2.882 1.00 0.00 C ATOM 483 O GLY A 36 -7.876 5.102 2.807 1.00 0.00 O ATOM 0 H GLY A 36 -5.013 2.882 0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.643 2.885 1.599 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.248 2.388 2.537 1.00 0.00 H new ATOM 487 N CYS A 37 -5.883 4.650 3.749 1.00 0.00 N ATOM 488 CA CYS A 37 -5.948 5.767 4.684 1.00 0.00 C ATOM 489 C CYS A 37 -5.520 7.067 4.009 1.00 0.00 C ATOM 490 O CYS A 37 -6.270 8.042 3.985 1.00 0.00 O ATOM 491 CB CYS A 37 -5.059 5.494 5.899 1.00 0.00 C ATOM 492 SG CYS A 37 -3.436 4.777 5.486 1.00 0.00 S ATOM 0 H CYS A 37 -5.036 4.087 3.823 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.981 5.873 5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.905 6.428 6.440 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.582 4.817 6.574 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.499 4.204 4.321 1.00 0.00 H new ATOM 497 N GLY A 38 -4.309 7.072 3.460 1.00 0.00 N ATOM 498 CA GLY A 38 -3.802 8.256 2.792 1.00 0.00 C ATOM 499 C GLY A 38 -2.501 8.749 3.394 1.00 0.00 C ATOM 500 O GLY A 38 -2.268 9.955 3.484 1.00 0.00 O ATOM 0 H GLY A 38 -3.670 6.277 3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.649 8.036 1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.548 9.049 2.848 1.00 0.00 H new ATOM 504 N VAL A 39 -1.651 7.815 3.808 1.00 0.00 N ATOM 505 CA VAL A 39 -0.367 8.161 4.405 1.00 0.00 C ATOM 506 C VAL A 39 0.789 7.575 3.601 1.00 0.00 C ATOM 507 O VAL A 39 0.735 6.424 3.168 1.00 0.00 O ATOM 508 CB VAL A 39 -0.271 7.662 5.859 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.052 8.080 6.482 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.443 8.181 6.679 1.00 0.00 C ATOM 0 H VAL A 39 -1.829 6.813 3.741 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.297 9.249 4.397 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.314 6.573 5.854 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.101 7.718 7.509 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.875 7.655 5.908 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.129 9.167 6.476 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.359 7.819 7.704 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.434 9.271 6.678 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.377 7.826 6.244 1.00 0.00 H new ATOM 520 N TRP A 40 1.831 8.374 3.407 1.00 0.00 N ATOM 521 CA TRP A 40 3.001 7.935 2.654 1.00 0.00 C ATOM 522 C TRP A 40 3.945 7.128 3.539 1.00 0.00 C ATOM 523 O TRP A 40 3.815 7.127 4.764 1.00 0.00 O ATOM 524 CB TRP A 40 3.737 9.139 2.066 1.00 0.00 C ATOM 525 CG TRP A 40 2.956 9.853 1.005 1.00 0.00 C ATOM 526 CD1 TRP A 40 1.731 10.442 1.145 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.345 10.052 -0.358 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.336 10.994 -0.049 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.309 10.769 -0.987 1.00 0.00 C ATOM 530 CE3 TRP A 40 4.469 9.695 -1.108 1.00 0.00 C ATOM 531 CZ2 TRP A 40 2.364 11.134 -2.329 1.00 0.00 C ATOM 532 CZ3 TRP A 40 4.523 10.058 -2.441 1.00 0.00 C ATOM 533 CH2 TRP A 40 3.476 10.772 -3.040 1.00 0.00 C ATOM 0 H TRP A 40 1.891 9.329 3.760 1.00 0.00 H new ATOM 0 HA TRP A 40 2.660 7.295 1.840 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.971 9.839 2.868 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.686 8.806 1.646 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.158 10.469 2.060 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.460 11.491 -0.211 1.00 0.00 H new ATOM 0 HE3 TRP A 40 5.281 9.146 -0.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.558 11.683 -2.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.386 9.787 -3.031 1.00 0.00 H new ATOM 0 HH2 TRP A 40 3.548 11.042 -4.083 1.00 0.00 H new ATOM 544 N HIS A 41 4.896 6.443 2.912 1.00 0.00 N ATOM 545 CA HIS A 41 5.864 5.633 3.644 1.00 0.00 C ATOM 546 C HIS A 41 7.080 5.323 2.776 1.00 0.00 C ATOM 547 O HIS A 41 6.978 5.245 1.551 1.00 0.00 O ATOM 548 CB HIS A 41 5.216 4.331 4.117 1.00 0.00 C ATOM 549 CG HIS A 41 3.883 4.529 4.770 1.00 0.00 C ATOM 550 ND1 HIS A 41 2.674 4.829 4.241 1.00 0.00 N flip ATOM 551 CD2 HIS A 41 3.688 4.422 6.131 1.00 0.00 C flip ATOM 552 CE1 HIS A 41 1.780 4.897 5.282 1.00 0.00 C flip ATOM 553 NE2 HIS A 41 2.417 4.647 6.411 1.00 0.00 N flip ATOM 0 H HIS A 41 5.017 6.432 1.899 1.00 0.00 H new ATOM 0 HA HIS A 41 6.195 6.203 4.512 1.00 0.00 H new ATOM 0 HB2 HIS A 41 5.098 3.663 3.264 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.886 3.836 4.820 1.00 0.00 H new ATOM 0 HD1 HIS A 41 2.465 4.977 3.254 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.455 4.190 6.855 1.00 0.00 H new ATOM 0 HE1 HIS A 41 0.727 5.119 5.191 1.00 0.00 H new ATOM 562 N HIS A 42 8.230 5.149 3.419 1.00 0.00 N ATOM 563 CA HIS A 42 9.467 4.849 2.705 1.00 0.00 C ATOM 564 C HIS A 42 9.328 3.562 1.897 1.00 0.00 C ATOM 565 O HIS A 42 9.413 2.461 2.442 1.00 0.00 O ATOM 566 CB HIS A 42 10.631 4.724 3.689 1.00 0.00 C ATOM 567 CG HIS A 42 10.740 5.878 4.637 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.024 7.183 4.414 1.00 0.00 N flip ATOM 569 CD2 HIS A 42 10.550 5.756 5.997 1.00 0.00 C flip ATOM 570 CE1 HIS A 42 10.999 7.819 5.631 1.00 0.00 C flip ATOM 571 NE2 HIS A 42 10.710 6.936 6.570 1.00 0.00 N flip ATOM 0 H HIS A 42 8.332 5.210 4.432 1.00 0.00 H new ATOM 0 HA HIS A 42 9.670 5.670 2.017 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.515 3.804 4.262 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.562 4.635 3.129 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.220 7.614 3.510 1.00 0.00 H new ATOM 0 HD2 HIS A 42 10.308 4.839 6.514 1.00 0.00 H new ATOM 0 HE1 HIS A 42 11.185 8.870 5.794 1.00 0.00 H new ATOM 579 N THR A 43 9.114 3.708 0.593 1.00 0.00 N ATOM 580 CA THR A 43 8.962 2.559 -0.290 1.00 0.00 C ATOM 581 C THR A 43 10.094 1.558 -0.089 1.00 0.00 C ATOM 582 O THR A 43 9.986 0.397 -0.485 1.00 0.00 O ATOM 583 CB THR A 43 8.928 2.988 -1.769 1.00 0.00 C ATOM 584 OG1 THR A 43 10.128 3.695 -2.102 1.00 0.00 O ATOM 585 CG2 THR A 43 7.720 3.868 -2.050 1.00 0.00 C ATOM 0 H THR A 43 9.042 4.612 0.125 1.00 0.00 H new ATOM 0 HA THR A 43 8.013 2.087 -0.034 1.00 0.00 H new ATOM 0 HB THR A 43 8.854 2.090 -2.383 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.600 3.220 -2.818 1.00 0.00 H new ATOM 0 HG21 THR A 43 7.718 4.158 -3.101 1.00 0.00 H new ATOM 0 HG22 THR A 43 6.807 3.316 -1.824 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.768 4.761 -1.427 1.00 0.00 H new ATOM 593 N ARG A 44 11.179 2.014 0.529 1.00 0.00 N ATOM 594 CA ARG A 44 12.331 1.157 0.782 1.00 0.00 C ATOM 595 C ARG A 44 12.149 0.370 2.076 1.00 0.00 C ATOM 596 O ARG A 44 12.139 -0.862 2.071 1.00 0.00 O ATOM 597 CB ARG A 44 13.609 1.994 0.857 1.00 0.00 C ATOM 598 CG ARG A 44 14.792 1.248 1.452 1.00 0.00 C ATOM 599 CD ARG A 44 16.109 1.734 0.867 1.00 0.00 C ATOM 600 NE ARG A 44 16.324 1.233 -0.487 1.00 0.00 N ATOM 601 CZ ARG A 44 16.639 -0.028 -0.763 1.00 0.00 C ATOM 602 NH1 ARG A 44 16.774 -0.910 0.217 1.00 0.00 N ATOM 603 NH2 ARG A 44 16.819 -0.408 -2.022 1.00 0.00 N ATOM 0 H ARG A 44 11.284 2.972 0.864 1.00 0.00 H new ATOM 0 HA ARG A 44 12.415 0.451 -0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 44 13.871 2.332 -0.145 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.415 2.885 1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 44 14.802 1.382 2.534 1.00 0.00 H new ATOM 0 HG3 ARG A 44 14.682 0.180 1.265 1.00 0.00 H new ATOM 0 HD2 ARG A 44 16.121 2.824 0.856 1.00 0.00 H new ATOM 0 HD3 ARG A 44 16.931 1.413 1.507 1.00 0.00 H new ATOM 0 HE ARG A 44 16.227 1.887 -1.264 1.00 0.00 H new ATOM 0 HH11 ARG A 44 16.636 -0.621 1.186 1.00 0.00 H new ATOM 0 HH12 ARG A 44 17.016 -1.877 0.003 1.00 0.00 H new ATOM 0 HH21 ARG A 44 16.716 0.268 -2.779 1.00 0.00 H new ATOM 0 HH22 ARG A 44 17.061 -1.376 -2.233 1.00 0.00 H new ATOM 617 N CYS A 45 12.006 1.089 3.185 1.00 0.00 N ATOM 618 CA CYS A 45 11.826 0.459 4.487 1.00 0.00 C ATOM 619 C CYS A 45 10.711 -0.582 4.439 1.00 0.00 C ATOM 620 O CYS A 45 10.726 -1.557 5.190 1.00 0.00 O ATOM 621 CB CYS A 45 11.507 1.515 5.548 1.00 0.00 C ATOM 622 SG CYS A 45 9.728 1.846 5.756 1.00 0.00 S ATOM 0 H CYS A 45 12.011 2.109 3.207 1.00 0.00 H new ATOM 0 HA CYS A 45 12.757 -0.043 4.751 1.00 0.00 H new ATOM 0 HB2 CYS A 45 11.919 1.191 6.503 1.00 0.00 H new ATOM 0 HB3 CYS A 45 12.010 2.445 5.283 1.00 0.00 H new ATOM 0 HG CYS A 45 9.567 2.971 6.388 1.00 0.00 H new ATOM 627 N ILE A 46 9.747 -0.367 3.550 1.00 0.00 N ATOM 628 CA ILE A 46 8.626 -1.286 3.403 1.00 0.00 C ATOM 629 C ILE A 46 9.023 -2.511 2.587 1.00 0.00 C ATOM 630 O ILE A 46 8.550 -3.618 2.839 1.00 0.00 O ATOM 631 CB ILE A 46 7.422 -0.602 2.728 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.806 -0.106 1.333 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.917 0.549 3.586 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.615 0.212 0.456 1.00 0.00 C ATOM 0 H ILE A 46 9.720 0.436 2.921 1.00 0.00 H new ATOM 0 HA ILE A 46 8.340 -1.598 4.407 1.00 0.00 H new ATOM 0 HB ILE A 46 6.619 -1.332 2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 46 8.424 0.787 1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 46 8.417 -0.864 0.842 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.066 1.022 3.096 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.609 0.169 4.560 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.713 1.281 3.718 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.962 0.558 -0.518 1.00 0.00 H new ATOM 0 HD12 ILE A 46 6.008 -0.684 0.328 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.015 0.992 0.925 1.00 0.00 H new ATOM 646 N GLY A 47 9.899 -2.305 1.607 1.00 0.00 N ATOM 647 CA GLY A 47 10.347 -3.402 0.770 1.00 0.00 C ATOM 648 C GLY A 47 10.738 -2.947 -0.622 1.00 0.00 C ATOM 649 O GLY A 47 11.882 -3.125 -1.042 1.00 0.00 O ATOM 0 H GLY A 47 10.306 -1.398 1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.199 -3.890 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.554 -4.146 0.696 1.00 0.00 H new ATOM 653 N ILE A 48 9.786 -2.359 -1.340 1.00 0.00 N ATOM 654 CA ILE A 48 10.038 -1.877 -2.692 1.00 0.00 C ATOM 655 C ILE A 48 11.430 -1.266 -2.809 1.00 0.00 C ATOM 656 O ILE A 48 11.878 -0.545 -1.919 1.00 0.00 O ATOM 657 CB ILE A 48 8.992 -0.831 -3.121 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.628 -1.493 -3.320 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.438 -0.128 -4.395 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.544 -0.527 -3.747 1.00 0.00 C ATOM 0 H ILE A 48 8.834 -2.205 -1.008 1.00 0.00 H new ATOM 0 HA ILE A 48 9.968 -2.741 -3.352 1.00 0.00 H new ATOM 0 HB ILE A 48 8.900 -0.085 -2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.720 -2.278 -4.071 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.328 -1.975 -2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.689 0.608 -4.686 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.390 0.373 -4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.555 -0.861 -5.193 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.604 -1.066 -3.869 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.424 0.244 -2.986 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.822 -0.063 -4.693 1.00 0.00 H new ATOM 672 N ASN A 49 12.108 -1.559 -3.914 1.00 0.00 N ATOM 673 CA ASN A 49 13.450 -1.037 -4.148 1.00 0.00 C ATOM 674 C ASN A 49 13.617 -0.596 -5.598 1.00 0.00 C ATOM 675 O ASN A 49 12.722 -0.785 -6.422 1.00 0.00 O ATOM 676 CB ASN A 49 14.499 -2.095 -3.801 1.00 0.00 C ATOM 677 CG ASN A 49 14.087 -3.485 -4.245 1.00 0.00 C ATOM 678 OD1 ASN A 49 14.069 -3.707 -5.554 1.00 0.00 O flip ATOM 679 ND2 ASN A 49 13.788 -4.349 -3.420 1.00 0.00 N flip ATOM 0 H ASN A 49 11.751 -2.155 -4.661 1.00 0.00 H new ATOM 0 HA ASN A 49 13.592 -0.169 -3.504 1.00 0.00 H new ATOM 0 HB2 ASN A 49 15.446 -1.832 -4.272 1.00 0.00 H new ATOM 0 HB3 ASN A 49 14.668 -2.096 -2.724 1.00 0.00 H new ATOM 0 HD21 ASN A 49 13.816 -4.134 -2.423 1.00 0.00 H new ATOM 0 HD22 ASN A 49 13.512 -5.280 -3.733 1.00 0.00 H new ATOM 686 N ASN A 50 14.769 -0.008 -5.904 1.00 0.00 N ATOM 687 CA ASN A 50 15.053 0.461 -7.255 1.00 0.00 C ATOM 688 C ASN A 50 14.538 -0.531 -8.294 1.00 0.00 C ATOM 689 O ASN A 50 13.737 -0.179 -9.160 1.00 0.00 O ATOM 690 CB ASN A 50 16.557 0.672 -7.438 1.00 0.00 C ATOM 691 CG ASN A 50 17.373 -0.496 -6.917 1.00 0.00 C ATOM 692 OD1 ASN A 50 17.480 -1.533 -7.571 1.00 0.00 O ATOM 693 ND2 ASN A 50 17.953 -0.331 -5.734 1.00 0.00 N ATOM 0 H ASN A 50 15.521 0.155 -5.234 1.00 0.00 H new ATOM 0 HA ASN A 50 14.539 1.411 -7.399 1.00 0.00 H new ATOM 0 HB2 ASN A 50 16.774 0.820 -8.496 1.00 0.00 H new ATOM 0 HB3 ASN A 50 16.859 1.582 -6.920 1.00 0.00 H new ATOM 0 HD21 ASN A 50 18.515 -1.082 -5.332 1.00 0.00 H new ATOM 0 HD22 ASN A 50 17.837 0.546 -5.227 1.00 0.00 H new ATOM 700 N ALA A 51 15.003 -1.772 -8.201 1.00 0.00 N ATOM 701 CA ALA A 51 14.587 -2.815 -9.130 1.00 0.00 C ATOM 702 C ALA A 51 13.069 -2.850 -9.274 1.00 0.00 C ATOM 703 O ALA A 51 12.535 -2.656 -10.366 1.00 0.00 O ATOM 704 CB ALA A 51 15.107 -4.170 -8.671 1.00 0.00 C ATOM 0 H ALA A 51 15.668 -2.080 -7.492 1.00 0.00 H new ATOM 0 HA ALA A 51 15.013 -2.587 -10.107 1.00 0.00 H new ATOM 0 HB1 ALA A 51 14.789 -4.939 -9.374 1.00 0.00 H new ATOM 0 HB2 ALA A 51 16.196 -4.146 -8.628 1.00 0.00 H new ATOM 0 HB3 ALA A 51 14.709 -4.396 -7.682 1.00 0.00 H new ATOM 710 N ASP A 52 12.381 -3.100 -8.166 1.00 0.00 N ATOM 711 CA ASP A 52 10.924 -3.160 -8.168 1.00 0.00 C ATOM 712 C ASP A 52 10.324 -1.780 -8.421 1.00 0.00 C ATOM 713 O ASP A 52 10.996 -0.762 -8.262 1.00 0.00 O ATOM 714 CB ASP A 52 10.413 -3.716 -6.838 1.00 0.00 C ATOM 715 CG ASP A 52 9.022 -4.307 -6.954 1.00 0.00 C ATOM 716 OD1 ASP A 52 8.701 -4.861 -8.026 1.00 0.00 O ATOM 717 OD2 ASP A 52 8.254 -4.215 -5.973 1.00 0.00 O ATOM 0 H ASP A 52 12.809 -3.264 -7.255 1.00 0.00 H new ATOM 0 HA ASP A 52 10.613 -3.825 -8.974 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.101 -4.481 -6.479 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.405 -2.920 -6.094 1.00 0.00 H new ATOM 722 N ALA A 53 9.055 -1.756 -8.815 1.00 0.00 N ATOM 723 CA ALA A 53 8.364 -0.502 -9.089 1.00 0.00 C ATOM 724 C ALA A 53 7.186 -0.306 -8.141 1.00 0.00 C ATOM 725 O ALA A 53 6.877 -1.179 -7.329 1.00 0.00 O ATOM 726 CB ALA A 53 7.893 -0.464 -10.535 1.00 0.00 C ATOM 0 H ALA A 53 8.485 -2.591 -8.952 1.00 0.00 H new ATOM 0 HA ALA A 53 9.067 0.315 -8.926 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.379 0.478 -10.726 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.752 -0.549 -11.200 1.00 0.00 H new ATOM 0 HB3 ALA A 53 7.210 -1.294 -10.717 1.00 0.00 H new ATOM 732 N LEU A 54 6.531 0.845 -8.249 1.00 0.00 N ATOM 733 CA LEU A 54 5.386 1.156 -7.400 1.00 0.00 C ATOM 734 C LEU A 54 4.124 0.472 -7.916 1.00 0.00 C ATOM 735 O LEU A 54 3.747 0.606 -9.081 1.00 0.00 O ATOM 736 CB LEU A 54 5.169 2.669 -7.336 1.00 0.00 C ATOM 737 CG LEU A 54 6.317 3.486 -6.741 1.00 0.00 C ATOM 738 CD1 LEU A 54 6.199 4.946 -7.149 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.335 3.354 -5.225 1.00 0.00 C ATOM 0 H LEU A 54 6.773 1.578 -8.916 1.00 0.00 H new ATOM 0 HA LEU A 54 5.596 0.782 -6.398 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.976 3.032 -8.346 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.270 2.863 -6.751 1.00 0.00 H new ATOM 0 HG LEU A 54 7.257 3.095 -7.131 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.024 5.512 -6.717 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.235 5.024 -8.236 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.253 5.350 -6.787 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.158 3.942 -4.818 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.392 3.719 -4.817 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.467 2.307 -4.952 1.00 0.00 H new ATOM 751 N PRO A 55 3.452 -0.278 -7.030 1.00 0.00 N ATOM 752 CA PRO A 55 2.221 -0.996 -7.372 1.00 0.00 C ATOM 753 C PRO A 55 1.047 -0.052 -7.610 1.00 0.00 C ATOM 754 O PRO A 55 0.987 1.036 -7.039 1.00 0.00 O ATOM 755 CB PRO A 55 1.964 -1.868 -6.141 1.00 0.00 C ATOM 756 CG PRO A 55 2.639 -1.152 -5.022 1.00 0.00 C ATOM 757 CD PRO A 55 3.843 -0.483 -5.625 1.00 0.00 C ATOM 0 HA PRO A 55 2.324 -1.562 -8.298 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.897 -1.981 -5.952 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.372 -2.870 -6.273 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.972 -0.419 -4.569 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.932 -1.846 -4.235 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.069 0.461 -5.129 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.733 -1.107 -5.543 1.00 0.00 H new ATOM 765 N SER A 56 0.115 -0.477 -8.458 1.00 0.00 N ATOM 766 CA SER A 56 -1.056 0.333 -8.774 1.00 0.00 C ATOM 767 C SER A 56 -1.871 0.623 -7.517 1.00 0.00 C ATOM 768 O SER A 56 -2.335 1.745 -7.309 1.00 0.00 O ATOM 769 CB SER A 56 -1.930 -0.379 -9.809 1.00 0.00 C ATOM 770 OG SER A 56 -1.236 -0.548 -11.033 1.00 0.00 O ATOM 0 H SER A 56 0.148 -1.376 -8.938 1.00 0.00 H new ATOM 0 HA SER A 56 -0.711 1.280 -9.189 1.00 0.00 H new ATOM 0 HB2 SER A 56 -2.236 -1.352 -9.424 1.00 0.00 H new ATOM 0 HB3 SER A 56 -2.840 0.197 -9.980 1.00 0.00 H new ATOM 0 HG SER A 56 -1.815 -1.007 -11.677 1.00 0.00 H new ATOM 776 N LYS A 57 -2.041 -0.395 -6.682 1.00 0.00 N ATOM 777 CA LYS A 57 -2.799 -0.252 -5.444 1.00 0.00 C ATOM 778 C LYS A 57 -1.985 -0.737 -4.249 1.00 0.00 C ATOM 779 O LYS A 57 -1.598 -1.904 -4.181 1.00 0.00 O ATOM 780 CB LYS A 57 -4.112 -1.033 -5.532 1.00 0.00 C ATOM 781 CG LYS A 57 -5.229 -0.269 -6.220 1.00 0.00 C ATOM 782 CD LYS A 57 -6.596 -0.716 -5.728 1.00 0.00 C ATOM 783 CE LYS A 57 -7.695 0.219 -6.210 1.00 0.00 C ATOM 784 NZ LYS A 57 -8.862 0.225 -5.286 1.00 0.00 N ATOM 0 H LYS A 57 -1.664 -1.330 -6.839 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.022 0.806 -5.304 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.936 -1.965 -6.070 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.433 -1.302 -4.526 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.107 0.799 -6.037 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.163 -0.418 -7.298 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.797 -1.728 -6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.598 -0.751 -4.639 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.298 1.230 -6.300 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.021 -0.086 -7.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.589 0.874 -5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.257 -0.735 -5.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.557 0.540 -4.343 1.00 0.00 H new ATOM 798 N PHE A 58 -1.730 0.165 -3.307 1.00 0.00 N ATOM 799 CA PHE A 58 -0.962 -0.172 -2.114 1.00 0.00 C ATOM 800 C PHE A 58 -1.745 0.169 -0.849 1.00 0.00 C ATOM 801 O PHE A 58 -2.210 1.297 -0.678 1.00 0.00 O ATOM 802 CB PHE A 58 0.375 0.571 -2.115 1.00 0.00 C ATOM 803 CG PHE A 58 1.031 0.627 -0.765 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.654 -0.492 -0.236 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.025 1.799 -0.025 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.258 -0.443 1.007 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.628 1.854 1.218 1.00 0.00 C ATOM 808 CZ PHE A 58 2.246 0.732 1.734 1.00 0.00 C ATOM 0 H PHE A 58 -2.044 1.135 -3.347 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.773 -1.245 -2.125 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.051 0.085 -2.819 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.216 1.587 -2.475 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.668 -1.413 -0.801 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.544 2.680 -0.424 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.739 -1.322 1.409 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.616 2.773 1.785 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.719 0.773 2.704 1.00 0.00 H new ATOM 818 N LEU A 59 -1.887 -0.813 0.034 1.00 0.00 N ATOM 819 CA LEU A 59 -2.614 -0.618 1.284 1.00 0.00 C ATOM 820 C LEU A 59 -1.781 -1.077 2.476 1.00 0.00 C ATOM 821 O LEU A 59 -1.555 -2.273 2.666 1.00 0.00 O ATOM 822 CB LEU A 59 -3.940 -1.382 1.250 1.00 0.00 C ATOM 823 CG LEU A 59 -5.022 -0.807 0.335 1.00 0.00 C ATOM 824 CD1 LEU A 59 -4.792 -1.245 -1.103 1.00 0.00 C ATOM 825 CD2 LEU A 59 -6.403 -1.233 0.810 1.00 0.00 C ATOM 0 H LEU A 59 -1.509 -1.752 -0.092 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.817 0.447 1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.738 -2.407 0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -4.336 -1.427 2.264 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.966 0.281 0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.571 -0.827 -1.740 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -3.818 -0.890 -1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.821 -2.333 -1.161 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.161 -0.815 0.147 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.472 -2.321 0.799 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.567 -0.869 1.824 1.00 0.00 H new ATOM 837 N CYS A 60 -1.327 -0.120 3.278 1.00 0.00 N ATOM 838 CA CYS A 60 -0.520 -0.424 4.453 1.00 0.00 C ATOM 839 C CYS A 60 -1.126 -1.579 5.245 1.00 0.00 C ATOM 840 O CYS A 60 -2.347 -1.731 5.306 1.00 0.00 O ATOM 841 CB CYS A 60 -0.395 0.812 5.346 1.00 0.00 C ATOM 842 SG CYS A 60 -1.926 1.246 6.233 1.00 0.00 S ATOM 0 H CYS A 60 -1.505 0.874 3.135 1.00 0.00 H new ATOM 0 HA CYS A 60 0.473 -0.720 4.114 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.398 0.642 6.074 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.090 1.660 4.733 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.305 2.440 5.886 1.00 0.00 H new ATOM 847 N PHE A 61 -0.266 -2.389 5.852 1.00 0.00 N ATOM 848 CA PHE A 61 -0.716 -3.531 6.640 1.00 0.00 C ATOM 849 C PHE A 61 -1.883 -3.142 7.542 1.00 0.00 C ATOM 850 O PHE A 61 -2.914 -3.815 7.566 1.00 0.00 O ATOM 851 CB PHE A 61 0.436 -4.080 7.484 1.00 0.00 C ATOM 852 CG PHE A 61 1.573 -4.623 6.667 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.593 -3.790 6.236 1.00 0.00 C ATOM 854 CD2 PHE A 61 1.622 -5.966 6.329 1.00 0.00 C ATOM 855 CE1 PHE A 61 3.641 -4.285 5.484 1.00 0.00 C ATOM 856 CE2 PHE A 61 2.668 -6.467 5.578 1.00 0.00 C ATOM 857 CZ PHE A 61 3.678 -5.626 5.154 1.00 0.00 C ATOM 0 H PHE A 61 0.747 -2.276 5.814 1.00 0.00 H new ATOM 0 HA PHE A 61 -1.054 -4.306 5.952 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.811 -3.288 8.132 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.056 -4.869 8.133 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.568 -2.741 6.491 1.00 0.00 H new ATOM 0 HD2 PHE A 61 0.834 -6.628 6.656 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.430 -3.625 5.155 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.696 -7.516 5.323 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.495 -6.016 4.565 1.00 0.00 H new ATOM 867 N ARG A 62 -1.712 -2.053 8.284 1.00 0.00 N ATOM 868 CA ARG A 62 -2.750 -1.575 9.190 1.00 0.00 C ATOM 869 C ARG A 62 -4.129 -1.691 8.546 1.00 0.00 C ATOM 870 O ARG A 62 -5.072 -2.192 9.160 1.00 0.00 O ATOM 871 CB ARG A 62 -2.481 -0.122 9.587 1.00 0.00 C ATOM 872 CG ARG A 62 -1.306 0.042 10.536 1.00 0.00 C ATOM 873 CD ARG A 62 -1.672 -0.373 11.953 1.00 0.00 C ATOM 874 NE ARG A 62 -1.629 -1.822 12.127 1.00 0.00 N ATOM 875 CZ ARG A 62 -2.319 -2.471 13.059 1.00 0.00 C ATOM 876 NH1 ARG A 62 -3.102 -1.803 13.895 1.00 0.00 N ATOM 877 NH2 ARG A 62 -2.227 -3.791 13.154 1.00 0.00 N ATOM 0 H ARG A 62 -0.865 -1.485 8.276 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.732 -2.198 10.084 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.294 0.463 8.687 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -3.375 0.289 10.055 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -0.467 -0.559 10.185 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -0.977 1.081 10.534 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -0.986 0.097 12.657 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.671 -0.009 12.191 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.037 -2.366 11.499 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.176 -0.788 13.824 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.630 -2.304 14.609 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.627 -4.308 12.512 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.757 -4.289 13.869 1.00 0.00 H new ATOM 891 N CYS A 63 -4.239 -1.224 7.307 1.00 0.00 N ATOM 892 CA CYS A 63 -5.501 -1.274 6.580 1.00 0.00 C ATOM 893 C CYS A 63 -5.833 -2.704 6.164 1.00 0.00 C ATOM 894 O CYS A 63 -6.906 -3.220 6.479 1.00 0.00 O ATOM 895 CB CYS A 63 -5.439 -0.373 5.345 1.00 0.00 C ATOM 896 SG CYS A 63 -5.386 1.408 5.725 1.00 0.00 S ATOM 0 H CYS A 63 -3.468 -0.806 6.785 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.288 -0.915 7.244 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -4.557 -0.635 4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -6.308 -0.574 4.718 1.00 0.00 H new ATOM 0 HG CYS A 63 -4.163 1.759 5.992 1.00 0.00 H new ATOM 901 N ILE A 64 -4.906 -3.338 5.454 1.00 0.00 N ATOM 902 CA ILE A 64 -5.099 -4.708 4.996 1.00 0.00 C ATOM 903 C ILE A 64 -5.874 -5.527 6.023 1.00 0.00 C ATOM 904 O ILE A 64 -6.805 -6.253 5.677 1.00 0.00 O ATOM 905 CB ILE A 64 -3.754 -5.402 4.712 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.984 -4.646 3.627 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.981 -6.848 4.297 1.00 0.00 C ATOM 908 CD1 ILE A 64 -1.580 -5.163 3.410 1.00 0.00 C ATOM 0 H ILE A 64 -4.014 -2.925 5.183 1.00 0.00 H new ATOM 0 HA ILE A 64 -5.672 -4.653 4.071 1.00 0.00 H new ATOM 0 HB ILE A 64 -3.159 -5.395 5.625 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -3.535 -4.712 2.689 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.936 -3.591 3.895 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -3.021 -7.325 4.100 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.493 -7.381 5.099 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -4.592 -6.876 3.395 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.095 -4.580 2.627 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -1.012 -5.072 4.336 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.620 -6.210 3.110 1.00 0.00 H new ATOM 920 N GLU A 65 -5.482 -5.403 7.288 1.00 0.00 N ATOM 921 CA GLU A 65 -6.141 -6.132 8.365 1.00 0.00 C ATOM 922 C GLU A 65 -7.428 -5.429 8.790 1.00 0.00 C ATOM 923 O GLU A 65 -8.405 -6.075 9.171 1.00 0.00 O ATOM 924 CB GLU A 65 -5.203 -6.270 9.566 1.00 0.00 C ATOM 925 CG GLU A 65 -4.220 -7.422 9.440 1.00 0.00 C ATOM 926 CD GLU A 65 -2.975 -7.044 8.661 1.00 0.00 C ATOM 927 OE1 GLU A 65 -2.182 -6.225 9.169 1.00 0.00 O ATOM 928 OE2 GLU A 65 -2.795 -7.569 7.542 1.00 0.00 O ATOM 0 H GLU A 65 -4.713 -4.806 7.591 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.394 -7.125 7.995 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -4.647 -5.341 9.691 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -5.799 -6.409 10.468 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.932 -7.760 10.436 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.711 -8.262 8.948 1.00 0.00 H new ATOM 935 N LEU A 66 -7.420 -4.102 8.722 1.00 0.00 N ATOM 936 CA LEU A 66 -8.586 -3.310 9.099 1.00 0.00 C ATOM 937 C LEU A 66 -9.812 -3.728 8.293 1.00 0.00 C ATOM 938 O LEU A 66 -10.923 -3.787 8.821 1.00 0.00 O ATOM 939 CB LEU A 66 -8.305 -1.822 8.888 1.00 0.00 C ATOM 940 CG LEU A 66 -9.030 -0.862 9.833 1.00 0.00 C ATOM 941 CD1 LEU A 66 -8.581 0.570 9.585 1.00 0.00 C ATOM 942 CD2 LEU A 66 -10.537 -0.986 9.667 1.00 0.00 C ATOM 0 H LEU A 66 -6.620 -3.552 8.410 1.00 0.00 H new ATOM 0 HA LEU A 66 -8.791 -3.489 10.155 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.232 -1.657 8.988 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.573 -1.564 7.864 1.00 0.00 H new ATOM 0 HG LEU A 66 -8.775 -1.130 10.858 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -9.107 1.239 10.266 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -7.507 0.649 9.755 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.807 0.849 8.556 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -11.036 -0.296 10.347 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -10.811 -0.745 8.640 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -10.845 -2.006 9.895 1.00 0.00 H new ATOM 954 N SER A 67 -9.602 -4.018 7.013 1.00 0.00 N ATOM 955 CA SER A 67 -10.690 -4.429 6.134 1.00 0.00 C ATOM 956 C SER A 67 -11.610 -5.423 6.836 1.00 0.00 C ATOM 957 O SER A 67 -11.216 -6.550 7.130 1.00 0.00 O ATOM 958 CB SER A 67 -10.132 -5.051 4.853 1.00 0.00 C ATOM 959 OG SER A 67 -9.514 -6.298 5.119 1.00 0.00 O ATOM 0 H SER A 67 -8.688 -3.976 6.562 1.00 0.00 H new ATOM 0 HA SER A 67 -11.270 -3.543 5.877 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.937 -5.187 4.131 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.409 -4.372 4.400 1.00 0.00 H new ATOM 0 HG SER A 67 -8.561 -6.159 5.300 1.00 0.00 H new