USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=14 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 60:sc= 0.696 USER MOD Set 1.2: A 21 CYS SG : rot 141:sc= 0.0852 USER MOD Set 1.3: A 23 THR OG1 : rot -170:sc= 0 USER MOD Set 1.4: A 41 HIS : no HD1:sc= -1.63 K(o=-2.4,f=-8.8!) USER MOD Set 1.5: A 42 HIS : no HD1:sc= 0.0227 X(o=-2.4,f=-2.8) USER MOD Set 1.6: A 45 CYS SG : rot -61:sc= -1.58 USER MOD Set 2.1: A 34 CYS SG : rot -172:sc= -0.152 USER MOD Set 2.2: A 37 CYS SG : rot -32:sc= -0.171 USER MOD Set 2.3: A 60 CYS SG : rot -40:sc= 1.16 USER MOD Set 2.4: A 63 CYS SG : rot 161:sc= 0.802 USER MOD Single : A 20 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.236) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -169:sc= -1.55! (180deg=-1.88!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0545 X(o=-0.055,f=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 167:sc=-0.00391 (180deg=-0.0946) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 2.779 12.313 6.011 1.00 0.00 N ATOM 218 CA VAL A 17 3.982 11.490 6.008 1.00 0.00 C ATOM 219 C VAL A 17 4.231 10.876 7.381 1.00 0.00 C ATOM 220 O VAL A 17 5.072 11.353 8.143 1.00 0.00 O ATOM 221 CB VAL A 17 5.220 12.307 5.592 1.00 0.00 C ATOM 222 CG1 VAL A 17 6.468 11.438 5.619 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.015 12.918 4.213 1.00 0.00 C ATOM 0 HA VAL A 17 3.819 10.694 5.281 1.00 0.00 H new ATOM 0 HB VAL A 17 5.356 13.118 6.308 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.332 12.033 5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.622 11.053 6.627 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.346 10.605 4.927 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.899 13.492 3.934 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.853 12.124 3.484 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.146 13.576 4.232 1.00 0.00 H new ATOM 233 N ASP A 18 3.495 9.814 7.690 1.00 0.00 N ATOM 234 CA ASP A 18 3.637 9.132 8.971 1.00 0.00 C ATOM 235 C ASP A 18 3.708 7.620 8.777 1.00 0.00 C ATOM 236 O ASP A 18 2.683 6.956 8.614 1.00 0.00 O ATOM 237 CB ASP A 18 2.469 9.486 9.893 1.00 0.00 C ATOM 238 CG ASP A 18 2.609 10.869 10.499 1.00 0.00 C ATOM 239 OD1 ASP A 18 2.989 11.804 9.763 1.00 0.00 O ATOM 240 OD2 ASP A 18 2.338 11.016 11.709 1.00 0.00 O ATOM 0 H ASP A 18 2.794 9.407 7.071 1.00 0.00 H new ATOM 0 HA ASP A 18 4.567 9.465 9.431 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.537 9.431 9.331 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.403 8.747 10.692 1.00 0.00 H new ATOM 245 N CYS A 19 4.923 7.083 8.794 1.00 0.00 N ATOM 246 CA CYS A 19 5.128 5.650 8.619 1.00 0.00 C ATOM 247 C CYS A 19 5.378 4.968 9.961 1.00 0.00 C ATOM 248 O CYS A 19 5.738 5.618 10.943 1.00 0.00 O ATOM 249 CB CYS A 19 6.306 5.394 7.677 1.00 0.00 C ATOM 250 SG CYS A 19 6.492 3.653 7.174 1.00 0.00 S ATOM 0 H CYS A 19 5.781 7.619 8.927 1.00 0.00 H new ATOM 0 HA CYS A 19 4.223 5.229 8.181 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.184 6.008 6.785 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.225 5.720 8.165 1.00 0.00 H new ATOM 0 HG CYS A 19 5.412 3.259 6.566 1.00 0.00 H new ATOM 255 N LYS A 20 5.185 3.654 9.995 1.00 0.00 N ATOM 256 CA LYS A 20 5.391 2.882 11.215 1.00 0.00 C ATOM 257 C LYS A 20 6.818 3.044 11.728 1.00 0.00 C ATOM 258 O LYS A 20 7.054 3.084 12.936 1.00 0.00 O ATOM 259 CB LYS A 20 5.094 1.402 10.962 1.00 0.00 C ATOM 260 CG LYS A 20 6.004 0.767 9.925 1.00 0.00 C ATOM 261 CD LYS A 20 5.431 -0.542 9.407 1.00 0.00 C ATOM 262 CE LYS A 20 5.900 -1.724 10.241 1.00 0.00 C ATOM 263 NZ LYS A 20 5.007 -1.969 11.407 1.00 0.00 N ATOM 0 H LYS A 20 4.886 3.101 9.192 1.00 0.00 H new ATOM 0 HA LYS A 20 4.706 3.260 11.974 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.190 0.855 11.900 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.059 1.298 10.637 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.147 1.457 9.093 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.986 0.588 10.362 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.342 -0.495 9.421 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.730 -0.686 8.369 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.936 -2.617 9.617 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.915 -1.540 10.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.583 -2.135 12.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.398 -1.140 11.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.415 -2.804 11.222 1.00 0.00 H new ATOM 277 N CYS A 21 7.767 3.139 10.803 1.00 0.00 N ATOM 278 CA CYS A 21 9.171 3.298 11.160 1.00 0.00 C ATOM 279 C CYS A 21 9.346 4.402 12.199 1.00 0.00 C ATOM 280 O CYS A 21 10.108 4.256 13.154 1.00 0.00 O ATOM 281 CB CYS A 21 10.003 3.617 9.917 1.00 0.00 C ATOM 282 SG CYS A 21 9.899 2.354 8.608 1.00 0.00 S ATOM 0 H CYS A 21 7.589 3.109 9.799 1.00 0.00 H new ATOM 0 HA CYS A 21 9.519 2.359 11.590 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.677 4.574 9.510 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.046 3.735 10.211 1.00 0.00 H new ATOM 0 HG CYS A 21 9.868 2.935 7.446 1.00 0.00 H new ATOM 287 N GLY A 22 8.633 5.508 12.006 1.00 0.00 N ATOM 288 CA GLY A 22 8.723 6.621 12.933 1.00 0.00 C ATOM 289 C GLY A 22 9.179 7.900 12.261 1.00 0.00 C ATOM 290 O GLY A 22 9.918 8.691 12.849 1.00 0.00 O ATOM 0 H GLY A 22 7.995 5.653 11.224 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.749 6.784 13.395 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.418 6.367 13.734 1.00 0.00 H new ATOM 294 N THR A 23 8.740 8.106 11.023 1.00 0.00 N ATOM 295 CA THR A 23 9.109 9.297 10.269 1.00 0.00 C ATOM 296 C THR A 23 7.923 10.243 10.120 1.00 0.00 C ATOM 297 O THR A 23 6.796 9.810 9.884 1.00 0.00 O ATOM 298 CB THR A 23 9.640 8.933 8.869 1.00 0.00 C ATOM 299 OG1 THR A 23 10.834 8.152 8.986 1.00 0.00 O ATOM 300 CG2 THR A 23 9.926 10.187 8.056 1.00 0.00 C ATOM 0 H THR A 23 8.128 7.462 10.521 1.00 0.00 H new ATOM 0 HA THR A 23 9.899 9.795 10.831 1.00 0.00 H new ATOM 0 HB THR A 23 8.875 8.352 8.354 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.251 8.058 8.104 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.300 9.905 7.072 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.009 10.765 7.944 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.675 10.790 8.569 1.00 0.00 H new ATOM 308 N LYS A 24 8.185 11.539 10.259 1.00 0.00 N ATOM 309 CA LYS A 24 7.140 12.548 10.138 1.00 0.00 C ATOM 310 C LYS A 24 7.361 13.414 8.902 1.00 0.00 C ATOM 311 O LYS A 24 6.431 14.047 8.401 1.00 0.00 O ATOM 312 CB LYS A 24 7.104 13.427 11.390 1.00 0.00 C ATOM 313 CG LYS A 24 8.390 14.199 11.628 1.00 0.00 C ATOM 314 CD LYS A 24 9.365 13.409 12.485 1.00 0.00 C ATOM 315 CE LYS A 24 9.143 13.672 13.967 1.00 0.00 C ATOM 316 NZ LYS A 24 9.828 14.915 14.418 1.00 0.00 N ATOM 0 H LYS A 24 9.113 11.915 10.456 1.00 0.00 H new ATOM 0 HA LYS A 24 6.184 12.035 10.034 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.277 14.132 11.305 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.900 12.800 12.258 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.855 14.436 10.671 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.161 15.147 12.115 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.250 12.344 12.282 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.387 13.676 12.216 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.074 13.754 14.165 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.511 12.824 14.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.653 15.059 15.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.851 14.827 14.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.459 15.728 13.884 1.00 0.00 H new ATOM 330 N ASP A 25 8.596 13.437 8.413 1.00 0.00 N ATOM 331 CA ASP A 25 8.938 14.223 7.234 1.00 0.00 C ATOM 332 C ASP A 25 9.804 13.414 6.273 1.00 0.00 C ATOM 333 O ASP A 25 10.406 12.412 6.659 1.00 0.00 O ATOM 334 CB ASP A 25 9.669 15.504 7.643 1.00 0.00 C ATOM 335 CG ASP A 25 10.149 16.303 6.448 1.00 0.00 C ATOM 336 OD1 ASP A 25 9.331 16.564 5.541 1.00 0.00 O ATOM 337 OD2 ASP A 25 11.343 16.667 6.419 1.00 0.00 O ATOM 0 H ASP A 25 9.377 12.920 8.816 1.00 0.00 H new ATOM 0 HA ASP A 25 8.012 14.489 6.724 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.004 16.122 8.246 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.522 15.247 8.271 1.00 0.00 H new ATOM 342 N ASP A 26 9.859 13.854 5.021 1.00 0.00 N ATOM 343 CA ASP A 26 10.651 13.171 4.005 1.00 0.00 C ATOM 344 C ASP A 26 12.107 13.047 4.442 1.00 0.00 C ATOM 345 O ASP A 26 12.827 14.042 4.527 1.00 0.00 O ATOM 346 CB ASP A 26 10.567 13.920 2.674 1.00 0.00 C ATOM 347 CG ASP A 26 9.389 13.473 1.831 1.00 0.00 C ATOM 348 OD1 ASP A 26 8.268 13.969 2.067 1.00 0.00 O ATOM 349 OD2 ASP A 26 9.588 12.625 0.935 1.00 0.00 O ATOM 0 H ASP A 26 9.365 14.681 4.685 1.00 0.00 H new ATOM 0 HA ASP A 26 10.243 12.168 3.876 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.487 14.990 2.867 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.490 13.765 2.115 1.00 0.00 H new ATOM 354 N ASP A 27 12.533 11.820 4.720 1.00 0.00 N ATOM 355 CA ASP A 27 13.904 11.566 5.149 1.00 0.00 C ATOM 356 C ASP A 27 14.792 11.227 3.957 1.00 0.00 C ATOM 357 O ASP A 27 15.627 10.326 4.027 1.00 0.00 O ATOM 358 CB ASP A 27 13.938 10.425 6.167 1.00 0.00 C ATOM 359 CG ASP A 27 13.397 9.127 5.601 1.00 0.00 C ATOM 360 OD1 ASP A 27 12.669 9.179 4.588 1.00 0.00 O ATOM 361 OD2 ASP A 27 13.703 8.059 6.171 1.00 0.00 O ATOM 0 H ASP A 27 11.949 10.986 4.656 1.00 0.00 H new ATOM 0 HA ASP A 27 14.287 12.473 5.617 1.00 0.00 H new ATOM 0 HB2 ASP A 27 14.964 10.272 6.502 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.355 10.707 7.044 1.00 0.00 H new ATOM 366 N GLY A 28 14.606 11.956 2.860 1.00 0.00 N ATOM 367 CA GLY A 28 15.397 11.716 1.667 1.00 0.00 C ATOM 368 C GLY A 28 14.870 10.557 0.844 1.00 0.00 C ATOM 369 O GLY A 28 14.868 10.612 -0.385 1.00 0.00 O ATOM 0 H GLY A 28 13.922 12.708 2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.407 12.617 1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.429 11.514 1.954 1.00 0.00 H new ATOM 373 N GLU A 29 14.423 9.506 1.524 1.00 0.00 N ATOM 374 CA GLU A 29 13.893 8.328 0.847 1.00 0.00 C ATOM 375 C GLU A 29 12.518 8.616 0.252 1.00 0.00 C ATOM 376 O GLU A 29 11.718 9.348 0.835 1.00 0.00 O ATOM 377 CB GLU A 29 13.804 7.150 1.819 1.00 0.00 C ATOM 378 CG GLU A 29 15.158 6.613 2.250 1.00 0.00 C ATOM 379 CD GLU A 29 15.060 5.262 2.931 1.00 0.00 C ATOM 380 OE1 GLU A 29 14.858 5.231 4.163 1.00 0.00 O ATOM 381 OE2 GLU A 29 15.183 4.234 2.232 1.00 0.00 O ATOM 0 H GLU A 29 14.417 9.446 2.542 1.00 0.00 H new ATOM 0 HA GLU A 29 14.574 8.069 0.036 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.248 7.461 2.703 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.236 6.346 1.351 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.806 6.530 1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.628 7.325 2.929 1.00 0.00 H new ATOM 388 N ARG A 30 12.251 8.035 -0.914 1.00 0.00 N ATOM 389 CA ARG A 30 10.974 8.230 -1.590 1.00 0.00 C ATOM 390 C ARG A 30 9.850 7.515 -0.845 1.00 0.00 C ATOM 391 O ARG A 30 10.085 6.532 -0.142 1.00 0.00 O ATOM 392 CB ARG A 30 11.051 7.719 -3.029 1.00 0.00 C ATOM 393 CG ARG A 30 9.732 7.805 -3.778 1.00 0.00 C ATOM 394 CD ARG A 30 9.933 7.670 -5.280 1.00 0.00 C ATOM 395 NE ARG A 30 8.789 8.175 -6.033 1.00 0.00 N ATOM 396 CZ ARG A 30 8.595 9.461 -6.301 1.00 0.00 C ATOM 397 NH1 ARG A 30 9.466 10.368 -5.879 1.00 0.00 N ATOM 398 NH2 ARG A 30 7.529 9.843 -6.993 1.00 0.00 N ATOM 0 H ARG A 30 12.902 7.426 -1.410 1.00 0.00 H new ATOM 0 HA ARG A 30 10.757 9.298 -1.602 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.804 8.293 -3.569 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.387 6.682 -3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.062 7.020 -3.428 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.249 8.757 -3.559 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.830 8.214 -5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.098 6.622 -5.531 1.00 0.00 H new ATOM 0 HE ARG A 30 8.101 7.503 -6.372 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.287 10.078 -5.347 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.315 11.355 -6.086 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.857 9.148 -7.320 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.381 10.831 -7.198 1.00 0.00 H new ATOM 412 N MET A 31 8.629 8.016 -1.004 1.00 0.00 N ATOM 413 CA MET A 31 7.469 7.424 -0.347 1.00 0.00 C ATOM 414 C MET A 31 6.238 7.504 -1.244 1.00 0.00 C ATOM 415 O MET A 31 6.230 8.223 -2.244 1.00 0.00 O ATOM 416 CB MET A 31 7.193 8.131 0.981 1.00 0.00 C ATOM 417 CG MET A 31 8.307 7.961 2.002 1.00 0.00 C ATOM 418 SD MET A 31 7.884 8.654 3.612 1.00 0.00 S ATOM 419 CE MET A 31 8.996 10.057 3.679 1.00 0.00 C ATOM 0 H MET A 31 8.417 8.830 -1.582 1.00 0.00 H new ATOM 0 HA MET A 31 7.688 6.374 -0.153 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.042 9.194 0.793 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.264 7.747 1.402 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.532 6.901 2.115 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.212 8.441 1.630 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.997 10.472 4.687 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.004 9.735 3.418 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.664 10.818 2.973 1.00 0.00 H new ATOM 429 N LEU A 32 5.198 6.760 -0.881 1.00 0.00 N ATOM 430 CA LEU A 32 3.961 6.746 -1.653 1.00 0.00 C ATOM 431 C LEU A 32 2.746 6.671 -0.733 1.00 0.00 C ATOM 432 O LEU A 32 2.755 5.951 0.265 1.00 0.00 O ATOM 433 CB LEU A 32 3.955 5.563 -2.623 1.00 0.00 C ATOM 434 CG LEU A 32 3.610 4.201 -2.018 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.290 3.196 -3.114 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.754 3.699 -1.149 1.00 0.00 C ATOM 0 H LEU A 32 5.188 6.159 -0.057 1.00 0.00 H new ATOM 0 HA LEU A 32 3.906 7.674 -2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.242 5.776 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.939 5.494 -3.086 1.00 0.00 H new ATOM 0 HG LEU A 32 2.727 4.316 -1.390 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.047 2.233 -2.665 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.439 3.550 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.155 3.083 -3.768 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.492 2.729 -0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.655 3.599 -1.755 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.936 4.409 -0.342 1.00 0.00 H new ATOM 448 N ALA A 33 1.702 7.417 -1.079 1.00 0.00 N ATOM 449 CA ALA A 33 0.478 7.432 -0.287 1.00 0.00 C ATOM 450 C ALA A 33 -0.284 6.119 -0.430 1.00 0.00 C ATOM 451 O ALA A 33 -0.547 5.660 -1.543 1.00 0.00 O ATOM 452 CB ALA A 33 -0.402 8.603 -0.697 1.00 0.00 C ATOM 0 H ALA A 33 1.679 8.019 -1.902 1.00 0.00 H new ATOM 0 HA ALA A 33 0.754 7.549 0.761 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.312 8.602 -0.097 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.137 9.537 -0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.662 8.511 -1.752 1.00 0.00 H new ATOM 458 N CYS A 34 -0.636 5.518 0.701 1.00 0.00 N ATOM 459 CA CYS A 34 -1.368 4.256 0.702 1.00 0.00 C ATOM 460 C CYS A 34 -2.804 4.461 0.229 1.00 0.00 C ATOM 461 O CYS A 34 -3.614 5.080 0.920 1.00 0.00 O ATOM 462 CB CYS A 34 -1.363 3.641 2.102 1.00 0.00 C ATOM 463 SG CYS A 34 -2.740 2.489 2.413 1.00 0.00 S ATOM 0 H CYS A 34 -0.426 5.884 1.630 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.870 3.575 0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.421 3.113 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.400 4.443 2.840 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.748 2.151 3.668 1.00 0.00 H new ATOM 468 N ASP A 35 -3.113 3.935 -0.951 1.00 0.00 N ATOM 469 CA ASP A 35 -4.452 4.058 -1.516 1.00 0.00 C ATOM 470 C ASP A 35 -5.515 3.737 -0.470 1.00 0.00 C ATOM 471 O ASP A 35 -6.564 4.378 -0.419 1.00 0.00 O ATOM 472 CB ASP A 35 -4.608 3.129 -2.721 1.00 0.00 C ATOM 473 CG ASP A 35 -6.015 3.144 -3.285 1.00 0.00 C ATOM 474 OD1 ASP A 35 -6.501 4.238 -3.640 1.00 0.00 O ATOM 475 OD2 ASP A 35 -6.630 2.060 -3.373 1.00 0.00 O ATOM 0 H ASP A 35 -2.455 3.419 -1.535 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.588 5.089 -1.842 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.905 3.426 -3.499 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.348 2.112 -2.428 1.00 0.00 H new ATOM 480 N GLY A 36 -5.236 2.740 0.364 1.00 0.00 N ATOM 481 CA GLY A 36 -6.178 2.350 1.397 1.00 0.00 C ATOM 482 C GLY A 36 -6.666 3.531 2.212 1.00 0.00 C ATOM 483 O GLY A 36 -7.816 3.952 2.083 1.00 0.00 O ATOM 0 H GLY A 36 -4.374 2.195 0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.032 1.852 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.706 1.625 2.060 1.00 0.00 H new ATOM 487 N CYS A 37 -5.790 4.068 3.055 1.00 0.00 N ATOM 488 CA CYS A 37 -6.137 5.207 3.897 1.00 0.00 C ATOM 489 C CYS A 37 -5.607 6.507 3.299 1.00 0.00 C ATOM 490 O CYS A 37 -6.326 7.501 3.211 1.00 0.00 O ATOM 491 CB CYS A 37 -5.577 5.015 5.307 1.00 0.00 C ATOM 492 SG CYS A 37 -3.822 4.529 5.350 1.00 0.00 S ATOM 0 H CYS A 37 -4.834 3.732 3.173 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.224 5.269 3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.700 5.943 5.865 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.166 4.255 5.820 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.546 3.807 4.305 1.00 0.00 H new ATOM 497 N GLY A 38 -4.342 6.491 2.889 1.00 0.00 N ATOM 498 CA GLY A 38 -3.736 7.673 2.305 1.00 0.00 C ATOM 499 C GLY A 38 -2.568 8.190 3.121 1.00 0.00 C ATOM 500 O GLY A 38 -2.581 9.330 3.585 1.00 0.00 O ATOM 0 H GLY A 38 -3.726 5.680 2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.396 7.442 1.296 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.488 8.457 2.216 1.00 0.00 H new ATOM 504 N VAL A 39 -1.554 7.348 3.298 1.00 0.00 N ATOM 505 CA VAL A 39 -0.373 7.725 4.065 1.00 0.00 C ATOM 506 C VAL A 39 0.906 7.359 3.319 1.00 0.00 C ATOM 507 O VAL A 39 0.982 6.314 2.673 1.00 0.00 O ATOM 508 CB VAL A 39 -0.360 7.047 5.447 1.00 0.00 C ATOM 509 CG1 VAL A 39 0.898 7.422 6.215 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.607 7.420 6.235 1.00 0.00 C ATOM 0 H VAL A 39 -1.527 6.401 2.921 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.415 8.806 4.200 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.359 5.967 5.302 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.889 6.933 7.189 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.776 7.099 5.655 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.932 8.503 6.352 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.581 6.932 7.209 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.641 8.501 6.371 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.493 7.095 5.690 1.00 0.00 H new ATOM 520 N TRP A 40 1.908 8.226 3.414 1.00 0.00 N ATOM 521 CA TRP A 40 3.184 7.993 2.748 1.00 0.00 C ATOM 522 C TRP A 40 4.019 6.973 3.514 1.00 0.00 C ATOM 523 O TRP A 40 4.018 6.954 4.745 1.00 0.00 O ATOM 524 CB TRP A 40 3.959 9.305 2.613 1.00 0.00 C ATOM 525 CG TRP A 40 3.197 10.372 1.886 1.00 0.00 C ATOM 526 CD1 TRP A 40 2.463 11.380 2.443 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.093 10.535 0.467 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.909 12.159 1.457 1.00 0.00 N ATOM 529 CE2 TRP A 40 2.281 11.663 0.236 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.609 9.840 -0.630 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.974 12.108 -1.047 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.303 10.283 -1.903 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.492 11.408 -2.103 1.00 0.00 C ATOM 0 H TRP A 40 1.861 9.096 3.945 1.00 0.00 H new ATOM 0 HA TRP A 40 2.979 7.595 1.754 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.221 9.668 3.607 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.894 9.114 2.087 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.337 11.541 3.503 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.316 12.975 1.609 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.236 8.972 -0.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.349 12.975 -1.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 3.696 9.753 -2.758 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.271 11.729 -3.110 1.00 0.00 H new ATOM 544 N HIS A 41 4.732 6.126 2.778 1.00 0.00 N ATOM 545 CA HIS A 41 5.573 5.102 3.389 1.00 0.00 C ATOM 546 C HIS A 41 6.835 4.872 2.563 1.00 0.00 C ATOM 547 O HIS A 41 6.824 5.017 1.340 1.00 0.00 O ATOM 548 CB HIS A 41 4.796 3.793 3.532 1.00 0.00 C ATOM 549 CG HIS A 41 3.858 3.778 4.700 1.00 0.00 C ATOM 550 ND1 HIS A 41 3.970 2.883 5.743 1.00 0.00 N ATOM 551 CD2 HIS A 41 2.788 4.556 4.987 1.00 0.00 C ATOM 552 CE1 HIS A 41 3.008 3.110 6.620 1.00 0.00 C ATOM 553 NE2 HIS A 41 2.278 4.120 6.185 1.00 0.00 N ATOM 0 H HIS A 41 4.744 6.128 1.758 1.00 0.00 H new ATOM 0 HA HIS A 41 5.867 5.451 4.379 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.229 3.615 2.618 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.503 2.970 3.634 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.407 5.368 4.386 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.847 2.562 7.537 1.00 0.00 H new ATOM 0 HE2 HIS A 41 1.466 4.513 6.662 1.00 0.00 H new ATOM 562 N HIS A 42 7.921 4.512 3.239 1.00 0.00 N ATOM 563 CA HIS A 42 9.191 4.261 2.568 1.00 0.00 C ATOM 564 C HIS A 42 9.090 3.047 1.649 1.00 0.00 C ATOM 565 O HIS A 42 9.201 1.905 2.097 1.00 0.00 O ATOM 566 CB HIS A 42 10.302 4.046 3.596 1.00 0.00 C ATOM 567 CG HIS A 42 10.337 5.092 4.668 1.00 0.00 C ATOM 568 ND1 HIS A 42 9.941 4.851 5.967 1.00 0.00 N ATOM 569 CD2 HIS A 42 10.725 6.388 4.628 1.00 0.00 C ATOM 570 CE1 HIS A 42 10.082 5.954 6.679 1.00 0.00 C ATOM 571 NE2 HIS A 42 10.557 6.901 5.891 1.00 0.00 N ATOM 0 H HIS A 42 7.947 4.388 4.251 1.00 0.00 H new ATOM 0 HA HIS A 42 9.432 5.134 1.962 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.173 3.068 4.059 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.263 4.032 3.082 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.097 6.919 3.765 1.00 0.00 H new ATOM 0 HE1 HIS A 42 9.848 6.063 7.728 1.00 0.00 H new ATOM 0 HE2 HIS A 42 10.765 7.858 6.174 1.00 0.00 H new ATOM 579 N THR A 43 8.877 3.301 0.362 1.00 0.00 N ATOM 580 CA THR A 43 8.758 2.230 -0.619 1.00 0.00 C ATOM 581 C THR A 43 9.790 1.136 -0.367 1.00 0.00 C ATOM 582 O THR A 43 9.591 -0.018 -0.747 1.00 0.00 O ATOM 583 CB THR A 43 8.931 2.761 -2.055 1.00 0.00 C ATOM 584 OG1 THR A 43 10.245 3.304 -2.222 1.00 0.00 O ATOM 585 CG2 THR A 43 7.893 3.828 -2.365 1.00 0.00 C ATOM 0 H THR A 43 8.783 4.240 -0.025 1.00 0.00 H new ATOM 0 HA THR A 43 7.757 1.813 -0.511 1.00 0.00 H new ATOM 0 HB THR A 43 8.792 1.929 -2.746 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.347 3.638 -3.138 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.035 4.188 -3.384 1.00 0.00 H new ATOM 0 HG22 THR A 43 6.894 3.403 -2.266 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.005 4.658 -1.668 1.00 0.00 H new ATOM 593 N ARG A 44 10.892 1.507 0.278 1.00 0.00 N ATOM 594 CA ARG A 44 11.956 0.556 0.580 1.00 0.00 C ATOM 595 C ARG A 44 11.598 -0.290 1.799 1.00 0.00 C ATOM 596 O ARG A 44 11.873 -1.490 1.837 1.00 0.00 O ATOM 597 CB ARG A 44 13.273 1.294 0.828 1.00 0.00 C ATOM 598 CG ARG A 44 14.311 0.458 1.557 1.00 0.00 C ATOM 599 CD ARG A 44 15.709 1.032 1.384 1.00 0.00 C ATOM 600 NE ARG A 44 16.735 -0.007 1.423 1.00 0.00 N ATOM 601 CZ ARG A 44 18.011 0.231 1.706 1.00 0.00 C ATOM 602 NH1 ARG A 44 18.416 1.465 1.974 1.00 0.00 N ATOM 603 NH2 ARG A 44 18.886 -0.767 1.722 1.00 0.00 N ATOM 0 H ARG A 44 11.071 2.458 0.601 1.00 0.00 H new ATOM 0 HA ARG A 44 12.074 -0.105 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 44 13.685 1.616 -0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.071 2.195 1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 44 14.064 0.412 2.618 1.00 0.00 H new ATOM 0 HG3 ARG A 44 14.287 -0.564 1.180 1.00 0.00 H new ATOM 0 HD2 ARG A 44 15.768 1.564 0.435 1.00 0.00 H new ATOM 0 HD3 ARG A 44 15.901 1.762 2.171 1.00 0.00 H new ATOM 0 HE ARG A 44 16.457 -0.967 1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 44 17.747 2.235 1.963 1.00 0.00 H new ATOM 0 HH12 ARG A 44 19.396 1.644 2.191 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.579 -1.718 1.517 1.00 0.00 H new ATOM 0 HH22 ARG A 44 19.865 -0.583 1.939 1.00 0.00 H new ATOM 617 N CYS A 45 10.983 0.343 2.792 1.00 0.00 N ATOM 618 CA CYS A 45 10.588 -0.350 4.013 1.00 0.00 C ATOM 619 C CYS A 45 9.373 -1.239 3.764 1.00 0.00 C ATOM 620 O CYS A 45 9.274 -2.339 4.309 1.00 0.00 O ATOM 621 CB CYS A 45 10.278 0.659 5.120 1.00 0.00 C ATOM 622 SG CYS A 45 8.568 1.288 5.095 1.00 0.00 S ATOM 0 H CYS A 45 10.747 1.335 2.775 1.00 0.00 H new ATOM 0 HA CYS A 45 11.419 -0.980 4.329 1.00 0.00 H new ATOM 0 HB2 CYS A 45 10.468 0.192 6.086 1.00 0.00 H new ATOM 0 HB3 CYS A 45 10.965 1.501 5.032 1.00 0.00 H new ATOM 0 HG CYS A 45 8.347 1.900 3.969 1.00 0.00 H new ATOM 627 N ILE A 46 8.451 -0.754 2.939 1.00 0.00 N ATOM 628 CA ILE A 46 7.243 -1.504 2.618 1.00 0.00 C ATOM 629 C ILE A 46 7.576 -2.777 1.846 1.00 0.00 C ATOM 630 O ILE A 46 6.952 -3.818 2.047 1.00 0.00 O ATOM 631 CB ILE A 46 6.259 -0.658 1.789 1.00 0.00 C ATOM 632 CG1 ILE A 46 6.715 -0.588 0.330 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.134 0.739 2.379 1.00 0.00 C ATOM 634 CD1 ILE A 46 5.720 0.096 -0.581 1.00 0.00 C ATOM 0 H ILE A 46 8.518 0.155 2.481 1.00 0.00 H new ATOM 0 HA ILE A 46 6.774 -1.768 3.566 1.00 0.00 H new ATOM 0 HB ILE A 46 5.279 -1.133 1.820 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.666 -0.057 0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.895 -1.599 -0.035 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.435 1.325 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.767 0.670 3.403 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.110 1.224 2.375 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.109 0.110 -1.599 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.775 -0.447 -0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.558 1.119 -0.241 1.00 0.00 H new ATOM 646 N GLY A 47 8.566 -2.686 0.964 1.00 0.00 N ATOM 647 CA GLY A 47 8.966 -3.838 0.177 1.00 0.00 C ATOM 648 C GLY A 47 9.016 -3.537 -1.308 1.00 0.00 C ATOM 649 O GLY A 47 8.320 -4.173 -2.100 1.00 0.00 O ATOM 0 H GLY A 47 9.098 -1.836 0.780 1.00 0.00 H new ATOM 0 HA2 GLY A 47 9.947 -4.178 0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.268 -4.656 0.355 1.00 0.00 H new ATOM 653 N ILE A 48 9.838 -2.564 -1.686 1.00 0.00 N ATOM 654 CA ILE A 48 9.974 -2.180 -3.085 1.00 0.00 C ATOM 655 C ILE A 48 11.441 -2.017 -3.470 1.00 0.00 C ATOM 656 O ILE A 48 11.967 -0.905 -3.493 1.00 0.00 O ATOM 657 CB ILE A 48 9.227 -0.867 -3.384 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.824 -0.903 -2.776 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.154 -0.628 -4.884 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.858 -1.783 -3.538 1.00 0.00 C ATOM 0 H ILE A 48 10.420 -2.027 -1.043 1.00 0.00 H new ATOM 0 HA ILE A 48 9.532 -2.982 -3.677 1.00 0.00 H new ATOM 0 HB ILE A 48 9.778 -0.042 -2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.892 -1.257 -1.747 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.427 0.111 -2.739 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.623 0.304 -5.079 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.163 -0.563 -5.292 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.624 -1.454 -5.359 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.883 -1.761 -3.050 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.761 -1.417 -4.560 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.233 -2.806 -3.553 1.00 0.00 H new ATOM 672 N ASN A 49 12.095 -3.133 -3.774 1.00 0.00 N ATOM 673 CA ASN A 49 13.501 -3.114 -4.160 1.00 0.00 C ATOM 674 C ASN A 49 13.728 -2.175 -5.341 1.00 0.00 C ATOM 675 O ASN A 49 12.778 -1.694 -5.956 1.00 0.00 O ATOM 676 CB ASN A 49 13.973 -4.525 -4.517 1.00 0.00 C ATOM 677 CG ASN A 49 14.134 -5.407 -3.294 1.00 0.00 C ATOM 678 OD1 ASN A 49 13.469 -6.435 -3.165 1.00 0.00 O ATOM 679 ND2 ASN A 49 15.021 -5.009 -2.390 1.00 0.00 N ATOM 0 H ASN A 49 11.674 -4.062 -3.761 1.00 0.00 H new ATOM 0 HA ASN A 49 14.080 -2.749 -3.312 1.00 0.00 H new ATOM 0 HB2 ASN A 49 13.257 -4.983 -5.200 1.00 0.00 H new ATOM 0 HB3 ASN A 49 14.924 -4.464 -5.046 1.00 0.00 H new ATOM 0 HD21 ASN A 49 15.173 -5.563 -1.547 1.00 0.00 H new ATOM 0 HD22 ASN A 49 15.550 -4.150 -2.539 1.00 0.00 H new ATOM 686 N ASN A 50 14.995 -1.921 -5.652 1.00 0.00 N ATOM 687 CA ASN A 50 15.348 -1.040 -6.760 1.00 0.00 C ATOM 688 C ASN A 50 15.374 -1.807 -8.078 1.00 0.00 C ATOM 689 O ASN A 50 16.280 -1.631 -8.893 1.00 0.00 O ATOM 690 CB ASN A 50 16.710 -0.390 -6.508 1.00 0.00 C ATOM 691 CG ASN A 50 16.833 0.168 -5.103 1.00 0.00 C ATOM 692 OD1 ASN A 50 16.342 1.259 -4.811 1.00 0.00 O ATOM 693 ND2 ASN A 50 17.492 -0.579 -4.225 1.00 0.00 N ATOM 0 H ASN A 50 15.794 -2.312 -5.153 1.00 0.00 H new ATOM 0 HA ASN A 50 14.588 -0.261 -6.829 1.00 0.00 H new ATOM 0 HB2 ASN A 50 17.497 -1.126 -6.674 1.00 0.00 H new ATOM 0 HB3 ASN A 50 16.866 0.412 -7.230 1.00 0.00 H new ATOM 0 HD21 ASN A 50 17.608 -0.255 -3.265 1.00 0.00 H new ATOM 0 HD22 ASN A 50 17.882 -1.477 -4.511 1.00 0.00 H new ATOM 700 N ALA A 51 14.375 -2.659 -8.280 1.00 0.00 N ATOM 701 CA ALA A 51 14.282 -3.452 -9.500 1.00 0.00 C ATOM 702 C ALA A 51 12.880 -3.378 -10.098 1.00 0.00 C ATOM 703 O ALA A 51 12.715 -3.364 -11.317 1.00 0.00 O ATOM 704 CB ALA A 51 14.662 -4.898 -9.221 1.00 0.00 C ATOM 0 H ALA A 51 13.618 -2.818 -7.615 1.00 0.00 H new ATOM 0 HA ALA A 51 14.981 -3.038 -10.226 1.00 0.00 H new ATOM 0 HB1 ALA A 51 14.588 -5.478 -10.141 1.00 0.00 H new ATOM 0 HB2 ALA A 51 15.685 -4.940 -8.847 1.00 0.00 H new ATOM 0 HB3 ALA A 51 13.986 -5.314 -8.474 1.00 0.00 H new ATOM 710 N ASP A 52 11.875 -3.331 -9.231 1.00 0.00 N ATOM 711 CA ASP A 52 10.487 -3.258 -9.673 1.00 0.00 C ATOM 712 C ASP A 52 10.002 -1.812 -9.704 1.00 0.00 C ATOM 713 O ASP A 52 10.565 -0.944 -9.038 1.00 0.00 O ATOM 714 CB ASP A 52 9.592 -4.090 -8.753 1.00 0.00 C ATOM 715 CG ASP A 52 9.526 -5.546 -9.171 1.00 0.00 C ATOM 716 OD1 ASP A 52 8.957 -5.830 -10.245 1.00 0.00 O ATOM 717 OD2 ASP A 52 10.045 -6.401 -8.423 1.00 0.00 O ATOM 0 H ASP A 52 11.995 -3.342 -8.218 1.00 0.00 H new ATOM 0 HA ASP A 52 10.431 -3.663 -10.684 1.00 0.00 H new ATOM 0 HB2 ASP A 52 9.966 -4.025 -7.731 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.586 -3.669 -8.752 1.00 0.00 H new ATOM 722 N ALA A 53 8.955 -1.561 -10.483 1.00 0.00 N ATOM 723 CA ALA A 53 8.393 -0.221 -10.600 1.00 0.00 C ATOM 724 C ALA A 53 7.463 0.088 -9.432 1.00 0.00 C ATOM 725 O ALA A 53 7.187 -0.775 -8.598 1.00 0.00 O ATOM 726 CB ALA A 53 7.653 -0.072 -11.921 1.00 0.00 C ATOM 0 H ALA A 53 8.479 -2.268 -11.043 1.00 0.00 H new ATOM 0 HA ALA A 53 9.215 0.494 -10.575 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.239 0.933 -11.995 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.345 -0.241 -12.746 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.845 -0.802 -11.970 1.00 0.00 H new ATOM 732 N LEU A 54 6.982 1.326 -9.377 1.00 0.00 N ATOM 733 CA LEU A 54 6.082 1.750 -8.310 1.00 0.00 C ATOM 734 C LEU A 54 4.666 1.238 -8.556 1.00 0.00 C ATOM 735 O LEU A 54 4.089 1.426 -9.628 1.00 0.00 O ATOM 736 CB LEU A 54 6.073 3.275 -8.200 1.00 0.00 C ATOM 737 CG LEU A 54 7.409 3.931 -7.847 1.00 0.00 C ATOM 738 CD1 LEU A 54 7.347 5.431 -8.088 1.00 0.00 C ATOM 739 CD2 LEU A 54 7.783 3.635 -6.402 1.00 0.00 C ATOM 0 H LEU A 54 7.200 2.053 -10.058 1.00 0.00 H new ATOM 0 HA LEU A 54 6.444 1.326 -7.373 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.729 3.686 -9.149 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.340 3.560 -7.445 1.00 0.00 H new ATOM 0 HG LEU A 54 8.180 3.512 -8.493 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.306 5.881 -7.831 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.126 5.622 -9.138 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.564 5.867 -7.467 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.736 4.109 -6.168 1.00 0.00 H new ATOM 0 HD22 LEU A 54 7.011 4.026 -5.739 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.870 2.558 -6.262 1.00 0.00 H new ATOM 751 N PRO A 55 4.090 0.577 -7.541 1.00 0.00 N ATOM 752 CA PRO A 55 2.734 0.027 -7.622 1.00 0.00 C ATOM 753 C PRO A 55 1.667 1.117 -7.646 1.00 0.00 C ATOM 754 O PRO A 55 1.665 2.015 -6.805 1.00 0.00 O ATOM 755 CB PRO A 55 2.614 -0.810 -6.346 1.00 0.00 C ATOM 756 CG PRO A 55 3.580 -0.193 -5.395 1.00 0.00 C ATOM 757 CD PRO A 55 4.719 0.317 -6.235 1.00 0.00 C ATOM 0 HA PRO A 55 2.579 -0.543 -8.538 1.00 0.00 H new ATOM 0 HB2 PRO A 55 1.599 -0.785 -5.950 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.857 -1.856 -6.534 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.113 0.618 -4.836 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.930 -0.923 -4.665 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.156 1.222 -5.812 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.520 -0.418 -6.314 1.00 0.00 H new ATOM 765 N SER A 56 0.762 1.030 -8.616 1.00 0.00 N ATOM 766 CA SER A 56 -0.308 2.011 -8.752 1.00 0.00 C ATOM 767 C SER A 56 -0.941 2.316 -7.397 1.00 0.00 C ATOM 768 O SER A 56 -1.244 3.468 -7.085 1.00 0.00 O ATOM 769 CB SER A 56 -1.375 1.502 -9.723 1.00 0.00 C ATOM 770 OG SER A 56 -0.931 1.600 -11.065 1.00 0.00 O ATOM 0 H SER A 56 0.749 0.291 -9.319 1.00 0.00 H new ATOM 0 HA SER A 56 0.124 2.931 -9.147 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.617 0.465 -9.491 1.00 0.00 H new ATOM 0 HB3 SER A 56 -2.291 2.079 -9.597 1.00 0.00 H new ATOM 0 HG SER A 56 -1.630 1.267 -11.666 1.00 0.00 H new ATOM 776 N LYS A 57 -1.139 1.274 -6.596 1.00 0.00 N ATOM 777 CA LYS A 57 -1.734 1.428 -5.274 1.00 0.00 C ATOM 778 C LYS A 57 -1.025 0.545 -4.252 1.00 0.00 C ATOM 779 O LYS A 57 -0.546 -0.540 -4.581 1.00 0.00 O ATOM 780 CB LYS A 57 -3.223 1.078 -5.319 1.00 0.00 C ATOM 781 CG LYS A 57 -3.495 -0.409 -5.471 1.00 0.00 C ATOM 782 CD LYS A 57 -4.979 -0.719 -5.369 1.00 0.00 C ATOM 783 CE LYS A 57 -5.683 -0.514 -6.701 1.00 0.00 C ATOM 784 NZ LYS A 57 -5.367 -1.601 -7.668 1.00 0.00 N ATOM 0 H LYS A 57 -0.896 0.314 -6.840 1.00 0.00 H new ATOM 0 HA LYS A 57 -1.620 2.469 -4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.699 1.434 -4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.688 1.610 -6.149 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.116 -0.752 -6.434 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.954 -0.959 -4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.115 -1.749 -5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.434 -0.079 -4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.760 -0.473 -6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.387 0.446 -7.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.024 -1.552 -8.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.391 -1.488 -8.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.465 -2.523 -7.198 1.00 0.00 H new ATOM 798 N PHE A 58 -0.962 1.018 -3.011 1.00 0.00 N ATOM 799 CA PHE A 58 -0.311 0.271 -1.941 1.00 0.00 C ATOM 800 C PHE A 58 -1.140 0.321 -0.661 1.00 0.00 C ATOM 801 O PHE A 58 -1.740 1.347 -0.336 1.00 0.00 O ATOM 802 CB PHE A 58 1.089 0.830 -1.678 1.00 0.00 C ATOM 803 CG PHE A 58 1.552 0.644 -0.262 1.00 0.00 C ATOM 804 CD1 PHE A 58 2.123 -0.552 0.142 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.417 1.664 0.666 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.550 -0.727 1.445 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.843 1.496 1.970 1.00 0.00 C ATOM 808 CZ PHE A 58 2.411 0.299 2.360 1.00 0.00 C ATOM 0 H PHE A 58 -1.354 1.914 -2.722 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.226 -0.769 -2.257 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.797 0.345 -2.350 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.098 1.893 -1.918 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.236 -1.357 -0.569 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.973 2.602 0.367 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.992 -1.665 1.748 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.732 2.300 2.683 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.746 0.165 3.378 1.00 0.00 H new ATOM 818 N LEU A 59 -1.169 -0.793 0.062 1.00 0.00 N ATOM 819 CA LEU A 59 -1.925 -0.878 1.307 1.00 0.00 C ATOM 820 C LEU A 59 -0.997 -1.130 2.491 1.00 0.00 C ATOM 821 O LEU A 59 -0.204 -2.072 2.482 1.00 0.00 O ATOM 822 CB LEU A 59 -2.970 -1.991 1.217 1.00 0.00 C ATOM 823 CG LEU A 59 -4.199 -1.691 0.358 1.00 0.00 C ATOM 824 CD1 LEU A 59 -3.868 -1.847 -1.118 1.00 0.00 C ATOM 825 CD2 LEU A 59 -5.356 -2.599 0.746 1.00 0.00 C ATOM 0 H LEU A 59 -0.678 -1.650 -0.192 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.431 0.075 1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -2.486 -2.885 0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.306 -2.228 2.226 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.500 -0.658 0.535 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -4.754 -1.630 -1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -3.071 -1.154 -1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -3.542 -2.869 -1.312 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.222 -2.371 0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.067 -3.640 0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.609 -2.438 1.794 1.00 0.00 H new ATOM 837 N CYS A 60 -1.102 -0.283 3.509 1.00 0.00 N ATOM 838 CA CYS A 60 -0.275 -0.414 4.702 1.00 0.00 C ATOM 839 C CYS A 60 -0.681 -1.641 5.514 1.00 0.00 C ATOM 840 O CYS A 60 -1.830 -2.080 5.463 1.00 0.00 O ATOM 841 CB CYS A 60 -0.386 0.843 5.567 1.00 0.00 C ATOM 842 SG CYS A 60 -2.076 1.200 6.145 1.00 0.00 S ATOM 0 H CYS A 60 -1.753 0.502 3.531 1.00 0.00 H new ATOM 0 HA CYS A 60 0.760 -0.537 4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.267 0.734 6.433 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.020 1.697 4.997 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.923 0.949 5.191 1.00 0.00 H new ATOM 847 N PHE A 61 0.270 -2.189 6.264 1.00 0.00 N ATOM 848 CA PHE A 61 0.012 -3.365 7.087 1.00 0.00 C ATOM 849 C PHE A 61 -1.321 -3.235 7.818 1.00 0.00 C ATOM 850 O PHE A 61 -2.164 -4.131 7.759 1.00 0.00 O ATOM 851 CB PHE A 61 1.143 -3.565 8.097 1.00 0.00 C ATOM 852 CG PHE A 61 2.284 -4.384 7.565 1.00 0.00 C ATOM 853 CD1 PHE A 61 3.337 -3.779 6.898 1.00 0.00 C ATOM 854 CD2 PHE A 61 2.303 -5.759 7.732 1.00 0.00 C ATOM 855 CE1 PHE A 61 4.388 -4.530 6.407 1.00 0.00 C ATOM 856 CE2 PHE A 61 3.352 -6.516 7.244 1.00 0.00 C ATOM 857 CZ PHE A 61 4.395 -5.901 6.580 1.00 0.00 C ATOM 0 H PHE A 61 1.226 -1.837 6.319 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.037 -4.234 6.430 1.00 0.00 H new ATOM 0 HB2 PHE A 61 1.519 -2.590 8.407 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.743 -4.050 8.988 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.336 -2.708 6.760 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.489 -6.245 8.249 1.00 0.00 H new ATOM 0 HE1 PHE A 61 5.203 -4.046 5.889 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.356 -7.587 7.382 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.215 -6.490 6.197 1.00 0.00 H new ATOM 867 N ARG A 62 -1.504 -2.114 8.508 1.00 0.00 N ATOM 868 CA ARG A 62 -2.733 -1.867 9.253 1.00 0.00 C ATOM 869 C ARG A 62 -3.958 -2.090 8.370 1.00 0.00 C ATOM 870 O ARG A 62 -4.868 -2.837 8.730 1.00 0.00 O ATOM 871 CB ARG A 62 -2.742 -0.440 9.805 1.00 0.00 C ATOM 872 CG ARG A 62 -1.614 -0.159 10.784 1.00 0.00 C ATOM 873 CD ARG A 62 -1.918 -0.726 12.162 1.00 0.00 C ATOM 874 NE ARG A 62 -2.913 0.070 12.874 1.00 0.00 N ATOM 875 CZ ARG A 62 -3.072 0.039 14.193 1.00 0.00 C ATOM 876 NH1 ARG A 62 -2.306 -0.745 14.938 1.00 0.00 N ATOM 877 NH2 ARG A 62 -4.000 0.793 14.768 1.00 0.00 N ATOM 0 H ARG A 62 -0.817 -1.362 8.567 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.772 -2.571 10.084 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.674 0.262 8.974 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -3.696 -0.257 10.300 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -0.687 -0.592 10.407 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.455 0.917 10.859 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.278 -1.750 12.061 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -1.000 -0.767 12.748 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.519 0.683 12.329 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.592 -1.327 14.499 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -2.430 -0.767 15.950 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.592 1.397 14.198 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -4.122 0.769 15.780 1.00 0.00 H new ATOM 891 N CYS A 63 -3.974 -1.436 7.213 1.00 0.00 N ATOM 892 CA CYS A 63 -5.086 -1.561 6.279 1.00 0.00 C ATOM 893 C CYS A 63 -5.442 -3.027 6.051 1.00 0.00 C ATOM 894 O CYS A 63 -6.595 -3.428 6.211 1.00 0.00 O ATOM 895 CB CYS A 63 -4.737 -0.896 4.946 1.00 0.00 C ATOM 896 SG CYS A 63 -5.207 0.861 4.846 1.00 0.00 S ATOM 0 H CYS A 63 -3.229 -0.814 6.900 1.00 0.00 H new ATOM 0 HA CYS A 63 -5.951 -1.058 6.712 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.664 -0.984 4.778 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.231 -1.440 4.141 1.00 0.00 H new ATOM 0 HG CYS A 63 -4.532 1.437 3.896 1.00 0.00 H new ATOM 901 N ILE A 64 -4.445 -3.821 5.676 1.00 0.00 N ATOM 902 CA ILE A 64 -4.653 -5.242 5.427 1.00 0.00 C ATOM 903 C ILE A 64 -5.707 -5.816 6.367 1.00 0.00 C ATOM 904 O ILE A 64 -6.486 -6.688 5.984 1.00 0.00 O ATOM 905 CB ILE A 64 -3.346 -6.039 5.591 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.336 -5.632 4.516 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.625 -7.533 5.524 1.00 0.00 C ATOM 908 CD1 ILE A 64 -1.016 -6.363 4.619 1.00 0.00 C ATOM 0 H ILE A 64 -3.485 -3.504 5.538 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.999 -5.335 4.397 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.920 -5.812 6.568 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.769 -5.818 3.533 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.155 -4.560 4.587 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.691 -8.083 5.641 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.313 -7.811 6.323 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -4.071 -7.777 4.560 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.350 -6.024 3.826 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.561 -6.157 5.588 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.185 -7.435 4.518 1.00 0.00 H new ATOM 920 N GLU A 65 -5.726 -5.319 7.600 1.00 0.00 N ATOM 921 CA GLU A 65 -6.686 -5.783 8.595 1.00 0.00 C ATOM 922 C GLU A 65 -7.920 -4.885 8.621 1.00 0.00 C ATOM 923 O GLU A 65 -9.043 -5.358 8.802 1.00 0.00 O ATOM 924 CB GLU A 65 -6.040 -5.819 9.982 1.00 0.00 C ATOM 925 CG GLU A 65 -5.216 -7.071 10.236 1.00 0.00 C ATOM 926 CD GLU A 65 -4.623 -7.105 11.631 1.00 0.00 C ATOM 927 OE1 GLU A 65 -4.083 -6.068 12.071 1.00 0.00 O ATOM 928 OE2 GLU A 65 -4.698 -8.167 12.282 1.00 0.00 O ATOM 0 H GLU A 65 -5.088 -4.596 7.933 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.996 -6.791 8.320 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.401 -4.944 10.099 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.821 -5.748 10.739 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -5.843 -7.950 10.090 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.412 -7.128 9.502 1.00 0.00 H new ATOM 935 N LEU A 66 -7.703 -3.587 8.439 1.00 0.00 N ATOM 936 CA LEU A 66 -8.797 -2.621 8.442 1.00 0.00 C ATOM 937 C LEU A 66 -9.845 -2.983 7.395 1.00 0.00 C ATOM 938 O LEU A 66 -11.045 -2.948 7.666 1.00 0.00 O ATOM 939 CB LEU A 66 -8.260 -1.213 8.178 1.00 0.00 C ATOM 940 CG LEU A 66 -9.271 -0.074 8.314 1.00 0.00 C ATOM 941 CD1 LEU A 66 -9.623 0.156 9.775 1.00 0.00 C ATOM 942 CD2 LEU A 66 -8.723 1.201 7.688 1.00 0.00 C ATOM 0 H LEU A 66 -6.780 -3.179 8.288 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.269 -2.645 9.424 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.436 -1.025 8.866 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.846 -1.186 7.170 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.181 -0.355 7.783 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.344 0.970 9.852 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.057 -0.753 10.192 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.722 0.416 10.330 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.455 2.002 7.793 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.799 1.485 8.191 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.522 1.030 6.630 1.00 0.00 H new ATOM 954 N SER A 67 -9.383 -3.333 6.199 1.00 0.00 N ATOM 955 CA SER A 67 -10.282 -3.700 5.110 1.00 0.00 C ATOM 956 C SER A 67 -11.328 -4.703 5.585 1.00 0.00 C ATOM 957 O SER A 67 -11.008 -5.847 5.903 1.00 0.00 O ATOM 958 CB SER A 67 -9.488 -4.288 3.942 1.00 0.00 C ATOM 959 OG SER A 67 -10.349 -4.886 2.990 1.00 0.00 O ATOM 0 H SER A 67 -8.392 -3.370 5.959 1.00 0.00 H new ATOM 0 HA SER A 67 -10.794 -2.798 4.774 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.902 -3.503 3.464 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.782 -5.030 4.315 1.00 0.00 H new ATOM 0 HG SER A 67 -9.817 -5.253 2.253 1.00 0.00 H new