USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 242 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 CYS SG : rot -131:sc= 1.77 USER MOD Set 1.2: A 24 CYS SG : rot 147:sc= 1.34 USER MOD Set 1.3: A 36 HIS : no HE2:sc= -0.261 K(o=3.7,f=-11!) USER MOD Set 1.4: A 40 CYS SG : rot 174:sc= 0.809 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.0865 X(o=-0.087,f=-0.087) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.349 1.830 20.972 1.00 0.00 N ATOM 244 CA LEU A 18 25.520 2.647 20.079 1.00 0.00 C ATOM 245 C LEU A 18 24.275 1.862 19.615 1.00 0.00 C ATOM 246 O LEU A 18 24.370 0.678 19.275 1.00 0.00 O ATOM 247 CB LEU A 18 26.347 3.105 18.857 1.00 0.00 C ATOM 248 CG LEU A 18 27.506 4.077 19.159 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.412 4.244 17.938 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.005 5.473 19.529 1.00 0.00 C ATOM 0 HA LEU A 18 25.185 3.525 20.630 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.757 2.222 18.367 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.674 3.582 18.144 1.00 0.00 H new ATOM 0 HG LEU A 18 28.049 3.640 19.997 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.221 4.934 18.177 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.830 3.277 17.660 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.831 4.641 17.105 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.856 6.123 19.733 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.426 5.883 18.702 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.375 5.410 20.417 1.00 0.00 H new ATOM 262 N ARG A 19 23.124 2.540 19.540 1.00 0.00 N ATOM 263 CA ARG A 19 21.842 2.021 19.025 1.00 0.00 C ATOM 264 C ARG A 19 21.481 2.755 17.729 1.00 0.00 C ATOM 265 O ARG A 19 21.737 3.959 17.631 1.00 0.00 O ATOM 266 CB ARG A 19 20.761 2.230 20.104 1.00 0.00 C ATOM 267 CG ARG A 19 19.470 1.421 19.874 1.00 0.00 C ATOM 268 CD ARG A 19 19.585 -0.039 20.339 1.00 0.00 C ATOM 269 NE ARG A 19 19.543 -0.144 21.813 1.00 0.00 N ATOM 270 CZ ARG A 19 19.562 -1.255 22.528 1.00 0.00 C ATOM 271 NH1 ARG A 19 19.685 -2.433 21.984 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 19.451 -1.202 23.826 1.00 0.00 N ATOM 0 H ARG A 19 23.053 3.509 19.849 1.00 0.00 H new ATOM 0 HA ARG A 19 21.917 0.957 18.801 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.177 1.960 21.075 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.509 3.289 20.148 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.648 1.901 20.404 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.220 1.440 18.813 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.772 -0.624 19.908 1.00 0.00 H new ATOM 0 HD3 ARG A 19 20.517 -0.467 19.969 1.00 0.00 H new ATOM 0 HE ARG A 19 19.494 0.733 22.332 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.771 -2.521 20.971 1.00 0.00 H new ATOM 0 HH12 ARG A 19 19.695 -3.267 22.571 1.00 0.00 H new ATOM 0 HH21 ARG A 19 19.349 -0.301 24.293 1.00 0.00 H new ATOM 0 HH22 ARG A 19 19.466 -2.062 24.375 1.00 0.00 H new ATOM 286 N ARG A 20 20.889 2.056 16.750 1.00 0.00 N ATOM 287 CA ARG A 20 20.677 2.552 15.375 1.00 0.00 C ATOM 288 C ARG A 20 19.225 2.363 14.915 1.00 0.00 C ATOM 289 O ARG A 20 18.714 1.242 14.906 1.00 0.00 O ATOM 290 CB ARG A 20 21.705 1.872 14.442 1.00 0.00 C ATOM 291 CG ARG A 20 22.043 2.681 13.178 1.00 0.00 C ATOM 292 CD ARG A 20 21.101 2.482 11.982 1.00 0.00 C ATOM 293 NE ARG A 20 21.285 1.162 11.343 1.00 0.00 N ATOM 294 CZ ARG A 20 22.260 0.800 10.524 1.00 0.00 C ATOM 295 NH1 ARG A 20 23.221 1.612 10.175 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 22.295 -0.405 10.032 1.00 0.00 N ATOM 0 H ARG A 20 20.535 1.110 16.891 1.00 0.00 H new ATOM 0 HA ARG A 20 20.842 3.629 15.342 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.623 1.693 15.001 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.319 0.898 14.143 1.00 0.00 H new ATOM 0 HG2 ARG A 20 22.049 3.739 13.438 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.055 2.424 12.865 1.00 0.00 H new ATOM 0 HD2 ARG A 20 20.068 2.583 12.314 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.278 3.268 11.247 1.00 0.00 H new ATOM 0 HE ARG A 20 20.584 0.452 11.556 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.239 2.566 10.536 1.00 0.00 H new ATOM 0 HH12 ARG A 20 23.954 1.293 9.541 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.568 -1.077 10.277 1.00 0.00 H new ATOM 0 HH22 ARG A 20 23.049 -0.677 9.402 1.00 0.00 H new ATOM 310 N CYS A 21 18.567 3.467 14.555 1.00 0.00 N ATOM 311 CA CYS A 21 17.151 3.522 14.179 1.00 0.00 C ATOM 312 C CYS A 21 16.921 3.021 12.734 1.00 0.00 C ATOM 313 O CYS A 21 17.469 3.581 11.778 1.00 0.00 O ATOM 314 CB CYS A 21 16.699 4.977 14.383 1.00 0.00 C ATOM 315 SG CYS A 21 14.900 5.133 14.200 1.00 0.00 S ATOM 0 H CYS A 21 19.021 4.380 14.516 1.00 0.00 H new ATOM 0 HA CYS A 21 16.554 2.855 14.801 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.998 5.319 15.374 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.199 5.621 13.660 1.00 0.00 H new ATOM 0 HG CYS A 21 14.629 6.122 13.401 1.00 0.00 H new ATOM 320 N SER A 22 16.097 1.981 12.564 1.00 0.00 N ATOM 321 CA SER A 22 15.772 1.344 11.270 1.00 0.00 C ATOM 322 C SER A 22 14.960 2.218 10.293 1.00 0.00 C ATOM 323 O SER A 22 14.764 1.836 9.135 1.00 0.00 O ATOM 324 CB SER A 22 15.027 0.025 11.511 1.00 0.00 C ATOM 325 OG SER A 22 13.823 0.244 12.237 1.00 0.00 O ATOM 0 H SER A 22 15.618 1.539 13.348 1.00 0.00 H new ATOM 0 HA SER A 22 16.734 1.177 10.786 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.799 -0.448 10.556 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.668 -0.663 12.062 1.00 0.00 H new ATOM 0 HG SER A 22 13.365 -0.611 12.377 1.00 0.00 H new ATOM 331 N GLN A 23 14.509 3.398 10.734 1.00 0.00 N ATOM 332 CA GLN A 23 13.709 4.351 9.946 1.00 0.00 C ATOM 333 C GLN A 23 14.364 5.745 9.830 1.00 0.00 C ATOM 334 O GLN A 23 13.870 6.577 9.063 1.00 0.00 O ATOM 335 CB GLN A 23 12.292 4.444 10.545 1.00 0.00 C ATOM 336 CG GLN A 23 11.526 3.110 10.493 1.00 0.00 C ATOM 337 CD GLN A 23 10.124 3.237 11.088 1.00 0.00 C ATOM 338 OE1 GLN A 23 9.899 3.045 12.277 1.00 0.00 O ATOM 339 NE2 GLN A 23 9.122 3.560 10.295 1.00 0.00 N ATOM 0 H GLN A 23 14.696 3.730 11.680 1.00 0.00 H new ATOM 0 HA GLN A 23 13.651 3.971 8.926 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.363 4.775 11.581 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.725 5.203 10.006 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.453 2.773 9.459 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.084 2.349 11.038 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.290 3.724 9.302 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.179 3.646 10.674 1.00 0.00 H new ATOM 348 N CYS A 24 15.490 5.978 10.526 1.00 0.00 N ATOM 349 CA CYS A 24 16.166 7.282 10.612 1.00 0.00 C ATOM 350 C CYS A 24 17.686 7.222 10.306 1.00 0.00 C ATOM 351 O CYS A 24 18.270 8.232 9.909 1.00 0.00 O ATOM 352 CB CYS A 24 15.933 7.889 12.012 1.00 0.00 C ATOM 353 SG CYS A 24 14.195 7.835 12.555 1.00 0.00 S ATOM 0 H CYS A 24 15.965 5.248 11.056 1.00 0.00 H new ATOM 0 HA CYS A 24 15.728 7.913 9.839 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.547 7.355 12.737 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.271 8.925 12.010 1.00 0.00 H new ATOM 0 HG CYS A 24 14.148 7.673 13.844 1.00 0.00 H new ATOM 358 N GLY A 25 18.338 6.065 10.489 1.00 0.00 N ATOM 359 CA GLY A 25 19.754 5.828 10.161 1.00 0.00 C ATOM 360 C GLY A 25 20.789 6.395 11.151 1.00 0.00 C ATOM 361 O GLY A 25 21.970 6.057 11.055 1.00 0.00 O ATOM 0 H GLY A 25 17.882 5.242 10.882 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.911 4.752 10.081 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.953 6.253 9.177 1.00 0.00 H new ATOM 365 N ILE A 26 20.373 7.240 12.100 1.00 0.00 N ATOM 366 CA ILE A 26 21.217 7.838 13.149 1.00 0.00 C ATOM 367 C ILE A 26 21.699 6.801 14.185 1.00 0.00 C ATOM 368 O ILE A 26 20.983 5.842 14.481 1.00 0.00 O ATOM 369 CB ILE A 26 20.452 9.022 13.798 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.283 9.851 14.802 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.149 8.570 14.483 1.00 0.00 C ATOM 372 CD1 ILE A 26 22.521 10.515 14.190 1.00 0.00 C ATOM 0 H ILE A 26 19.400 7.540 12.164 1.00 0.00 H new ATOM 0 HA ILE A 26 22.130 8.220 12.692 1.00 0.00 H new ATOM 0 HB ILE A 26 20.221 9.671 12.953 1.00 0.00 H new ATOM 0 HG12 ILE A 26 20.646 10.623 15.235 1.00 0.00 H new ATOM 0 HG13 ILE A 26 21.598 9.203 15.619 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.650 9.434 14.922 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.492 8.107 13.746 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.381 7.848 15.266 1.00 0.00 H new ATOM 0 HD11 ILE A 26 23.050 11.078 14.959 1.00 0.00 H new ATOM 0 HD12 ILE A 26 23.181 9.749 13.783 1.00 0.00 H new ATOM 0 HD13 ILE A 26 22.214 11.191 13.392 1.00 0.00 H new ATOM 384 N LEU A 27 22.888 7.020 14.768 1.00 0.00 N ATOM 385 CA LEU A 27 23.459 6.234 15.872 1.00 0.00 C ATOM 386 C LEU A 27 23.577 7.106 17.134 1.00 0.00 C ATOM 387 O LEU A 27 24.199 8.169 17.081 1.00 0.00 O ATOM 388 CB LEU A 27 24.863 5.689 15.517 1.00 0.00 C ATOM 389 CG LEU A 27 24.920 4.515 14.523 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.815 4.967 13.064 1.00 0.00 C ATOM 391 CD2 LEU A 27 26.252 3.776 14.665 1.00 0.00 C ATOM 0 H LEU A 27 23.501 7.779 14.471 1.00 0.00 H new ATOM 0 HA LEU A 27 22.790 5.393 16.052 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.453 6.509 15.108 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.350 5.376 16.441 1.00 0.00 H new ATOM 0 HG LEU A 27 24.070 3.876 14.761 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.861 4.097 12.409 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.869 5.486 12.911 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.640 5.640 12.831 1.00 0.00 H new ATOM 0 HD21 LEU A 27 26.285 2.947 13.959 1.00 0.00 H new ATOM 0 HD22 LEU A 27 27.073 4.462 14.457 1.00 0.00 H new ATOM 0 HD23 LEU A 27 26.348 3.392 15.680 1.00 0.00 H new ATOM 403 N LEU A 28 23.032 6.643 18.268 1.00 0.00 N ATOM 404 CA LEU A 28 23.072 7.340 19.569 1.00 0.00 C ATOM 405 C LEU A 28 23.632 6.414 20.675 1.00 0.00 C ATOM 406 O LEU A 28 23.353 5.213 20.637 1.00 0.00 O ATOM 407 CB LEU A 28 21.659 7.803 20.001 1.00 0.00 C ATOM 408 CG LEU A 28 20.867 8.826 19.163 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.706 10.003 18.677 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.131 8.183 17.989 1.00 0.00 C ATOM 0 H LEU A 28 22.538 5.752 18.311 1.00 0.00 H new ATOM 0 HA LEU A 28 23.721 8.207 19.443 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.041 6.909 20.081 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.752 8.217 21.005 1.00 0.00 H new ATOM 0 HG LEU A 28 20.125 9.224 19.855 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.081 10.680 18.095 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.117 10.536 19.535 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.521 9.636 18.054 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.591 8.950 17.434 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.851 7.698 17.330 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.426 7.442 18.364 1.00 0.00 H new ATOM 422 N PRO A 29 24.375 6.936 21.676 1.00 0.00 N ATOM 423 CA PRO A 29 24.963 6.125 22.751 1.00 0.00 C ATOM 424 C PRO A 29 23.930 5.590 23.759 1.00 0.00 C ATOM 425 O PRO A 29 23.719 4.382 23.836 1.00 0.00 O ATOM 426 CB PRO A 29 26.028 7.024 23.399 1.00 0.00 C ATOM 427 CG PRO A 29 25.562 8.450 23.096 1.00 0.00 C ATOM 428 CD PRO A 29 24.866 8.307 21.745 1.00 0.00 C ATOM 0 HA PRO A 29 25.401 5.211 22.351 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.096 6.848 24.473 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.017 6.832 22.982 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.882 8.823 23.862 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.400 9.146 23.046 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.045 9.018 21.654 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.558 8.513 20.928 1.00 0.00 H new ATOM 436 N LEU A 30 23.283 6.477 24.528 1.00 0.00 N ATOM 437 CA LEU A 30 22.303 6.151 25.583 1.00 0.00 C ATOM 438 C LEU A 30 21.567 7.411 26.094 1.00 0.00 C ATOM 439 O LEU A 30 20.345 7.466 25.942 1.00 0.00 O ATOM 440 CB LEU A 30 23.001 5.356 26.719 1.00 0.00 C ATOM 441 CG LEU A 30 22.200 5.190 28.025 1.00 0.00 C ATOM 442 CD1 LEU A 30 20.876 4.452 27.817 1.00 0.00 C ATOM 443 CD2 LEU A 30 23.033 4.398 29.035 1.00 0.00 C ATOM 0 H LEU A 30 23.431 7.482 24.431 1.00 0.00 H new ATOM 0 HA LEU A 30 21.527 5.513 25.160 1.00 0.00 H new ATOM 0 HB2 LEU A 30 23.249 4.364 26.341 1.00 0.00 H new ATOM 0 HB3 LEU A 30 23.943 5.852 26.955 1.00 0.00 H new ATOM 0 HG LEU A 30 21.976 6.193 28.388 1.00 0.00 H new ATOM 0 HD11 LEU A 30 20.355 4.364 28.770 1.00 0.00 H new ATOM 0 HD12 LEU A 30 20.256 5.008 27.114 1.00 0.00 H new ATOM 0 HD13 LEU A 30 21.073 3.457 27.418 1.00 0.00 H new ATOM 0 HD21 LEU A 30 22.468 4.280 29.960 1.00 0.00 H new ATOM 0 HD22 LEU A 30 23.266 3.416 28.624 1.00 0.00 H new ATOM 0 HD23 LEU A 30 23.959 4.934 29.242 1.00 0.00 H new ATOM 455 N PRO A 31 22.243 8.455 26.626 1.00 0.00 N ATOM 456 CA PRO A 31 21.551 9.655 27.113 1.00 0.00 C ATOM 457 C PRO A 31 20.902 10.473 25.982 1.00 0.00 C ATOM 458 O PRO A 31 19.835 11.058 26.170 1.00 0.00 O ATOM 459 CB PRO A 31 22.607 10.460 27.882 1.00 0.00 C ATOM 460 CG PRO A 31 23.935 10.001 27.284 1.00 0.00 C ATOM 461 CD PRO A 31 23.665 8.538 26.946 1.00 0.00 C ATOM 0 HA PRO A 31 20.713 9.384 27.755 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.462 11.533 27.754 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.561 10.258 28.952 1.00 0.00 H new ATOM 0 HG2 PRO A 31 24.201 10.578 26.399 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.756 10.108 27.993 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.274 8.214 26.103 1.00 0.00 H new ATOM 0 HD3 PRO A 31 23.914 7.891 27.787 1.00 0.00 H new ATOM 469 N ILE A 32 21.510 10.472 24.788 1.00 0.00 N ATOM 470 CA ILE A 32 20.994 11.154 23.586 1.00 0.00 C ATOM 471 C ILE A 32 19.896 10.316 22.897 1.00 0.00 C ATOM 472 O ILE A 32 18.961 10.874 22.319 1.00 0.00 O ATOM 473 CB ILE A 32 22.153 11.497 22.610 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.348 12.168 23.338 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.645 12.420 21.485 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.571 12.452 22.455 1.00 0.00 C ATOM 0 H ILE A 32 22.393 9.988 24.624 1.00 0.00 H new ATOM 0 HA ILE A 32 20.534 12.092 23.897 1.00 0.00 H new ATOM 0 HB ILE A 32 22.507 10.558 22.184 1.00 0.00 H new ATOM 0 HG12 ILE A 32 23.007 13.107 23.773 1.00 0.00 H new ATOM 0 HG13 ILE A 32 23.656 11.527 24.164 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.466 12.654 20.807 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.851 11.918 20.933 1.00 0.00 H new ATOM 0 HG23 ILE A 32 21.258 13.343 21.918 1.00 0.00 H new ATOM 0 HD11 ILE A 32 25.351 12.921 23.054 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.945 11.516 22.040 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.286 13.121 21.643 1.00 0.00 H new ATOM 488 N LEU A 33 19.950 8.978 23.008 1.00 0.00 N ATOM 489 CA LEU A 33 18.932 8.067 22.458 1.00 0.00 C ATOM 490 C LEU A 33 17.533 8.370 23.001 1.00 0.00 C ATOM 491 O LEU A 33 16.562 8.252 22.261 1.00 0.00 O ATOM 492 CB LEU A 33 19.321 6.601 22.737 1.00 0.00 C ATOM 493 CG LEU A 33 18.341 5.552 22.163 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.281 5.566 20.633 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.760 4.157 22.622 1.00 0.00 C ATOM 0 H LEU A 33 20.709 8.494 23.487 1.00 0.00 H new ATOM 0 HA LEU A 33 18.897 8.226 21.380 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.312 6.417 22.323 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.395 6.458 23.815 1.00 0.00 H new ATOM 0 HG LEU A 33 17.350 5.810 22.536 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.577 4.808 20.290 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.954 6.548 20.291 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.270 5.352 20.228 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.069 3.418 22.217 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.768 3.944 22.266 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.743 4.112 23.711 1.00 0.00 H new ATOM 507 N ASN A 34 17.419 8.801 24.261 1.00 0.00 N ATOM 508 CA ASN A 34 16.143 9.150 24.892 1.00 0.00 C ATOM 509 C ASN A 34 15.359 10.226 24.106 1.00 0.00 C ATOM 510 O ASN A 34 14.140 10.111 23.955 1.00 0.00 O ATOM 511 CB ASN A 34 16.439 9.575 26.340 1.00 0.00 C ATOM 512 CG ASN A 34 15.175 9.669 27.177 1.00 0.00 C ATOM 513 OD1 ASN A 34 14.544 10.711 27.285 1.00 0.00 O ATOM 514 ND2 ASN A 34 14.766 8.583 27.797 1.00 0.00 N ATOM 0 H ASN A 34 18.221 8.919 24.879 1.00 0.00 H new ATOM 0 HA ASN A 34 15.485 8.281 24.889 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.122 8.858 26.795 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.945 10.541 26.338 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.922 8.609 28.369 1.00 0.00 H new ATOM 0 HD22 ASN A 34 15.293 7.715 27.706 1.00 0.00 H new ATOM 521 N GLN A 35 16.056 11.226 23.548 1.00 0.00 N ATOM 522 CA GLN A 35 15.453 12.273 22.715 1.00 0.00 C ATOM 523 C GLN A 35 15.011 11.746 21.339 1.00 0.00 C ATOM 524 O GLN A 35 13.907 12.069 20.894 1.00 0.00 O ATOM 525 CB GLN A 35 16.433 13.450 22.569 1.00 0.00 C ATOM 526 CG GLN A 35 15.781 14.656 21.872 1.00 0.00 C ATOM 527 CD GLN A 35 16.722 15.857 21.809 1.00 0.00 C ATOM 528 OE1 GLN A 35 17.492 16.033 20.873 1.00 0.00 O ATOM 529 NE2 GLN A 35 16.700 16.733 22.793 1.00 0.00 N ATOM 0 H GLN A 35 17.064 11.331 23.664 1.00 0.00 H new ATOM 0 HA GLN A 35 14.549 12.619 23.216 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.790 13.750 23.554 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.304 13.128 21.998 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.484 14.374 20.862 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.872 14.935 22.405 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.064 16.601 23.580 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.319 17.544 22.768 1.00 0.00 H new ATOM 538 N HIS A 36 15.823 10.910 20.672 1.00 0.00 N ATOM 539 CA HIS A 36 15.387 10.275 19.421 1.00 0.00 C ATOM 540 C HIS A 36 14.194 9.347 19.669 1.00 0.00 C ATOM 541 O HIS A 36 13.217 9.410 18.935 1.00 0.00 O ATOM 542 CB HIS A 36 16.517 9.510 18.714 1.00 0.00 C ATOM 543 CG HIS A 36 16.110 9.107 17.309 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.115 9.939 16.216 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.551 7.920 16.898 1.00 0.00 C ATOM 546 CE1 HIS A 36 15.579 9.283 15.176 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.201 8.032 15.533 1.00 0.00 N ATOM 0 H HIS A 36 16.766 10.662 20.971 1.00 0.00 H new ATOM 0 HA HIS A 36 15.083 11.083 18.755 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.411 10.133 18.672 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.774 8.621 19.290 1.00 0.00 H new ATOM 0 HD1 HIS A 36 16.467 10.896 16.198 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.404 7.047 17.516 1.00 0.00 H new ATOM 0 HE1 HIS A 36 15.464 9.697 14.185 1.00 0.00 H new ATOM 555 N GLN A 37 14.239 8.525 20.721 1.00 0.00 N ATOM 556 CA GLN A 37 13.200 7.552 21.054 1.00 0.00 C ATOM 557 C GLN A 37 11.825 8.213 21.218 1.00 0.00 C ATOM 558 O GLN A 37 10.874 7.776 20.575 1.00 0.00 O ATOM 559 CB GLN A 37 13.631 6.768 22.307 1.00 0.00 C ATOM 560 CG GLN A 37 12.656 5.656 22.734 1.00 0.00 C ATOM 561 CD GLN A 37 12.356 4.635 21.633 1.00 0.00 C ATOM 562 OE1 GLN A 37 11.213 4.405 21.259 1.00 0.00 O ATOM 563 NE2 GLN A 37 13.354 3.985 21.071 1.00 0.00 N ATOM 0 H GLN A 37 15.018 8.519 21.379 1.00 0.00 H new ATOM 0 HA GLN A 37 13.087 6.851 20.227 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.609 6.324 22.123 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.749 7.468 23.135 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.071 5.134 23.596 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.720 6.112 23.058 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.312 4.164 21.370 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.169 3.302 20.336 1.00 0.00 H new ATOM 572 N GLU A 38 11.705 9.285 22.013 1.00 0.00 N ATOM 573 CA GLU A 38 10.418 9.982 22.163 1.00 0.00 C ATOM 574 C GLU A 38 9.936 10.650 20.861 1.00 0.00 C ATOM 575 O GLU A 38 8.750 10.547 20.542 1.00 0.00 O ATOM 576 CB GLU A 38 10.427 10.952 23.360 1.00 0.00 C ATOM 577 CG GLU A 38 11.321 12.193 23.204 1.00 0.00 C ATOM 578 CD GLU A 38 11.324 13.121 24.442 1.00 0.00 C ATOM 579 OE1 GLU A 38 10.578 12.884 25.425 1.00 0.00 O ATOM 580 OE2 GLU A 38 12.074 14.127 24.429 1.00 0.00 O1- ATOM 0 H GLU A 38 12.471 9.685 22.555 1.00 0.00 H new ATOM 0 HA GLU A 38 9.678 9.213 22.385 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.405 11.284 23.543 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.748 10.404 24.246 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.342 11.870 23.001 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.988 12.762 22.336 1.00 0.00 H new ATOM 587 N LYS A 39 10.825 11.268 20.068 1.00 0.00 N ATOM 588 CA LYS A 39 10.464 11.902 18.785 1.00 0.00 C ATOM 589 C LYS A 39 10.034 10.878 17.725 1.00 0.00 C ATOM 590 O LYS A 39 8.981 11.039 17.110 1.00 0.00 O ATOM 591 CB LYS A 39 11.640 12.775 18.294 1.00 0.00 C ATOM 592 CG LYS A 39 11.504 13.294 16.847 1.00 0.00 C ATOM 593 CD LYS A 39 10.269 14.178 16.591 1.00 0.00 C ATOM 594 CE LYS A 39 9.871 14.198 15.106 1.00 0.00 C ATOM 595 NZ LYS A 39 10.900 14.832 14.240 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.816 11.344 20.296 1.00 0.00 H new ATOM 0 HA LYS A 39 9.595 12.538 18.951 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.743 13.629 18.963 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.560 12.196 18.372 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.399 13.863 16.594 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.468 12.439 16.171 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.432 13.812 17.185 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.476 15.195 16.924 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.698 13.176 14.768 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.929 14.735 14.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.578 14.817 13.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.049 15.816 14.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.794 14.306 14.321 1.00 0.00 H new ATOM 609 N CYS A 40 10.839 9.839 17.518 1.00 0.00 N ATOM 610 CA CYS A 40 10.639 8.780 16.529 1.00 0.00 C ATOM 611 C CYS A 40 9.334 8.004 16.827 1.00 0.00 C ATOM 612 O CYS A 40 8.496 7.821 15.939 1.00 0.00 O ATOM 613 CB CYS A 40 11.920 7.917 16.566 1.00 0.00 C ATOM 614 SG CYS A 40 12.215 6.962 15.052 1.00 0.00 S ATOM 0 H CYS A 40 11.691 9.705 18.062 1.00 0.00 H new ATOM 0 HA CYS A 40 10.500 9.161 15.517 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.777 8.566 16.746 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.858 7.230 17.410 1.00 0.00 H new ATOM 0 HG CYS A 40 13.376 6.381 15.124 1.00 0.00 H new ATOM 619 N ARG A 41 9.102 7.658 18.105 1.00 0.00 N ATOM 620 CA ARG A 41 7.850 7.063 18.602 1.00 0.00 C ATOM 621 C ARG A 41 6.642 7.988 18.431 1.00 0.00 C ATOM 622 O ARG A 41 5.608 7.536 17.937 1.00 0.00 O ATOM 623 CB ARG A 41 8.048 6.652 20.072 1.00 0.00 C ATOM 624 CG ARG A 41 6.820 5.976 20.703 1.00 0.00 C ATOM 625 CD ARG A 41 7.140 5.364 22.077 1.00 0.00 C ATOM 626 NE ARG A 41 7.764 6.321 23.018 1.00 0.00 N ATOM 627 CZ ARG A 41 7.178 7.289 23.700 1.00 0.00 C ATOM 628 NH1 ARG A 41 5.905 7.547 23.596 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 7.874 8.030 24.515 1.00 0.00 N ATOM 0 H ARG A 41 9.798 7.788 18.839 1.00 0.00 H new ATOM 0 HA ARG A 41 7.624 6.182 18.001 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.898 5.972 20.137 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.302 7.537 20.655 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.019 6.707 20.810 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.453 5.196 20.036 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.220 4.980 22.518 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.807 4.513 21.941 1.00 0.00 H new ATOM 0 HE ARG A 41 8.770 6.221 23.157 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.322 6.992 22.970 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.492 8.304 24.141 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.874 7.863 24.628 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.419 8.777 25.040 1.00 0.00 H new ATOM 643 N TRP A 42 6.755 9.271 18.796 1.00 0.00 N ATOM 644 CA TRP A 42 5.669 10.245 18.620 1.00 0.00 C ATOM 645 C TRP A 42 5.282 10.401 17.146 1.00 0.00 C ATOM 646 O TRP A 42 4.099 10.341 16.818 1.00 0.00 O ATOM 647 CB TRP A 42 6.046 11.604 19.228 1.00 0.00 C ATOM 648 CG TRP A 42 4.945 12.623 19.214 1.00 0.00 C ATOM 649 CD1 TRP A 42 4.089 12.855 20.235 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.536 13.532 18.139 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.181 13.830 19.872 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.398 14.272 18.586 1.00 0.00 C ATOM 653 CE3 TRP A 42 5.000 13.806 16.832 1.00 0.00 C ATOM 654 CZ2 TRP A 42 2.748 15.218 17.779 1.00 0.00 C ATOM 655 CZ3 TRP A 42 4.351 14.749 16.010 1.00 0.00 C ATOM 656 CH2 TRP A 42 3.227 15.454 16.479 1.00 0.00 C ATOM 0 H TRP A 42 7.596 9.662 19.219 1.00 0.00 H new ATOM 0 HA TRP A 42 4.799 9.860 19.151 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.367 11.450 20.258 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.901 12.005 18.684 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.112 12.353 21.191 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.441 14.180 20.481 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.867 13.283 16.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.890 15.758 18.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.719 14.932 15.011 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.734 16.174 15.842 1.00 0.00 H new ATOM 667 N LEU A 43 6.263 10.533 16.245 1.00 0.00 N ATOM 668 CA LEU A 43 6.024 10.664 14.805 1.00 0.00 C ATOM 669 C LEU A 43 5.359 9.406 14.222 1.00 0.00 C ATOM 670 O LEU A 43 4.366 9.522 13.504 1.00 0.00 O ATOM 671 CB LEU A 43 7.359 10.983 14.105 1.00 0.00 C ATOM 672 CG LEU A 43 7.203 11.416 12.633 1.00 0.00 C ATOM 673 CD1 LEU A 43 6.569 12.805 12.512 1.00 0.00 C ATOM 674 CD2 LEU A 43 8.576 11.466 11.963 1.00 0.00 C ATOM 0 H LEU A 43 7.251 10.552 16.498 1.00 0.00 H new ATOM 0 HA LEU A 43 5.326 11.483 14.631 1.00 0.00 H new ATOM 0 HB2 LEU A 43 7.866 11.775 14.655 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.001 10.103 14.149 1.00 0.00 H new ATOM 0 HG LEU A 43 6.554 10.686 12.149 1.00 0.00 H new ATOM 0 HD11 LEU A 43 6.477 13.072 11.459 1.00 0.00 H new ATOM 0 HD12 LEU A 43 5.581 12.795 12.972 1.00 0.00 H new ATOM 0 HD13 LEU A 43 7.198 13.537 13.019 1.00 0.00 H new ATOM 0 HD21 LEU A 43 8.462 11.772 10.923 1.00 0.00 H new ATOM 0 HD22 LEU A 43 9.210 12.183 12.485 1.00 0.00 H new ATOM 0 HD23 LEU A 43 9.036 10.479 12.002 1.00 0.00 H new ATOM 686 N ALA A 44 5.849 8.215 14.580 1.00 0.00 N ATOM 687 CA ALA A 44 5.272 6.936 14.159 1.00 0.00 C ATOM 688 C ALA A 44 3.834 6.715 14.675 1.00 0.00 C ATOM 689 O ALA A 44 2.997 6.175 13.950 1.00 0.00 O ATOM 690 CB ALA A 44 6.203 5.809 14.624 1.00 0.00 C ATOM 0 H ALA A 44 6.669 8.112 15.178 1.00 0.00 H new ATOM 0 HA ALA A 44 5.191 6.942 13.072 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.790 4.847 14.320 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.187 5.941 14.173 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.294 5.837 15.710 1.00 0.00 H new ATOM 696 N SER A 45 3.527 7.157 15.901 1.00 0.00 N ATOM 697 CA SER A 45 2.176 7.110 16.485 1.00 0.00 C ATOM 698 C SER A 45 1.227 8.148 15.857 1.00 0.00 C ATOM 699 O SER A 45 0.072 7.841 15.552 1.00 0.00 O ATOM 700 CB SER A 45 2.281 7.335 18.000 1.00 0.00 C ATOM 701 OG SER A 45 1.026 7.168 18.640 1.00 0.00 O ATOM 0 H SER A 45 4.221 7.565 16.528 1.00 0.00 H new ATOM 0 HA SER A 45 1.750 6.129 16.275 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.002 6.636 18.423 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.659 8.339 18.194 1.00 0.00 H new ATOM 0 HG SER A 45 1.128 7.317 19.603 1.00 0.00 H new ATOM 707 N SER A 46 1.724 9.365 15.609 1.00 0.00 N ATOM 708 CA SER A 46 0.999 10.467 14.956 1.00 0.00 C ATOM 709 C SER A 46 0.745 10.220 13.456 1.00 0.00 C ATOM 710 O SER A 46 -0.233 10.730 12.898 1.00 0.00 O ATOM 711 CB SER A 46 1.799 11.764 15.155 1.00 0.00 C ATOM 712 OG SER A 46 1.088 12.893 14.683 1.00 0.00 O ATOM 0 H SER A 46 2.677 9.622 15.866 1.00 0.00 H new ATOM 0 HA SER A 46 0.015 10.542 15.420 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.026 11.893 16.213 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.752 11.688 14.631 1.00 0.00 H new ATOM 0 HG SER A 46 1.624 13.701 14.826 1.00 0.00 H new