USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 251 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 Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 94:sc= 1.21 USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.332 K(o=-0.33,f=-2.7!) USER MOD Single : A 40 SER OG : rot -86:sc= 0.131 USER MOD Single : A 44 HIS :FLIP no HD1:sc=-0.00937 F(o=-1,f=-0.0094) USER MOD Single : A 46 ASN : amide:sc= -6.14! C(o=-6.1!,f=-11!) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 253 N PRO A 18 -10.066 26.736 -5.498 1.00 0.00 N ATOM 254 CA PRO A 18 -8.712 27.245 -5.360 1.00 0.00 C ATOM 255 C PRO A 18 -7.683 26.148 -5.644 1.00 0.00 C ATOM 256 O PRO A 18 -7.171 26.045 -6.757 1.00 0.00 O ATOM 257 CB PRO A 18 -8.635 27.780 -3.940 1.00 0.00 C ATOM 258 CG PRO A 18 -9.788 27.135 -3.188 1.00 0.00 C ATOM 259 CD PRO A 18 -10.729 26.523 -4.214 1.00 0.00 C ATOM 0 HA PRO A 18 -8.482 28.031 -6.079 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.679 27.529 -3.479 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.720 28.867 -3.927 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.418 26.370 -2.505 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.312 27.876 -2.584 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.889 25.462 -4.022 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.708 27.002 -4.189 1.00 0.00 H new ATOM 264 N PHE A 19 -7.411 25.357 -4.617 1.00 0.00 N ATOM 265 CA PHE A 19 -6.453 24.272 -4.741 1.00 0.00 C ATOM 266 C PHE A 19 -6.297 23.524 -3.415 1.00 0.00 C ATOM 267 O PHE A 19 -6.369 22.296 -3.379 1.00 0.00 O ATOM 268 CB PHE A 19 -5.111 24.902 -5.119 1.00 0.00 C ATOM 269 CG PHE A 19 -4.319 24.103 -6.156 1.00 0.00 C ATOM 270 CD1 PHE A 19 -4.494 24.350 -7.483 1.00 0.00 C ATOM 271 CD2 PHE A 19 -3.440 23.147 -5.752 1.00 0.00 C ATOM 272 CE1 PHE A 19 -3.759 23.609 -8.445 1.00 0.00 C ATOM 273 CE2 PHE A 19 -2.706 22.406 -6.715 1.00 0.00 C ATOM 274 CZ PHE A 19 -2.880 22.652 -8.041 1.00 0.00 C ATOM 0 H PHE A 19 -7.838 25.446 -3.695 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.793 23.559 -5.492 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.288 25.905 -5.506 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.506 25.010 -4.219 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.192 25.109 -7.804 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.300 22.952 -4.699 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.897 23.805 -9.498 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.009 21.646 -6.394 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.321 22.088 -8.773 1.00 0.00 H new ATOM 283 N ARG A 20 -6.085 24.294 -2.359 1.00 0.00 N ATOM 284 CA ARG A 20 -5.918 23.720 -1.035 1.00 0.00 C ATOM 285 C ARG A 20 -7.191 22.986 -0.610 1.00 0.00 C ATOM 286 O ARG A 20 -7.128 22.001 0.123 1.00 0.00 O ATOM 287 CB ARG A 20 -5.593 24.802 -0.003 1.00 0.00 C ATOM 288 CG ARG A 20 -6.831 25.640 0.323 1.00 0.00 C ATOM 289 CD ARG A 20 -7.167 26.591 -0.828 1.00 0.00 C ATOM 290 NE ARG A 20 -8.056 27.672 -0.347 1.00 0.00 N ATOM 291 CZ ARG A 20 -7.679 28.627 0.514 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.429 28.641 0.995 1.00 0.00 N ATOM 293 NH2 ARG A 20 -8.554 29.569 0.895 1.00 0.00 N ATOM 0 H ARG A 20 -6.025 25.312 -2.393 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.087 23.016 -1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.213 24.338 0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.803 25.448 -0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.679 24.983 0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.658 26.213 1.234 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.251 27.017 -1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.652 26.042 -1.635 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.016 27.691 -0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.763 27.924 0.706 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.143 29.368 1.650 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.506 29.558 0.529 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.267 30.296 1.550 1.00 0.00 H new ATOM 304 N ALA A 21 -8.317 23.494 -1.089 1.00 0.00 N ATOM 305 CA ALA A 21 -9.603 22.898 -0.769 1.00 0.00 C ATOM 306 C ALA A 21 -9.610 21.437 -1.221 1.00 0.00 C ATOM 307 O ALA A 21 -10.222 20.586 -0.576 1.00 0.00 O ATOM 308 CB ALA A 21 -10.721 23.715 -1.420 1.00 0.00 C ATOM 0 H ALA A 21 -8.365 24.312 -1.696 1.00 0.00 H new ATOM 0 HA ALA A 21 -9.774 22.911 0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.686 23.268 -1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.691 24.737 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -10.584 23.723 -2.501 1.00 0.00 H new ATOM 314 N TYR A 22 -8.922 21.188 -2.326 1.00 0.00 N ATOM 315 CA TYR A 22 -8.842 19.845 -2.873 1.00 0.00 C ATOM 316 C TYR A 22 -7.894 18.973 -2.046 1.00 0.00 C ATOM 317 O TYR A 22 -8.136 17.780 -1.871 1.00 0.00 O ATOM 318 CB TYR A 22 -8.274 19.997 -4.285 1.00 0.00 C ATOM 319 CG TYR A 22 -7.248 18.927 -4.662 1.00 0.00 C ATOM 320 CD1 TYR A 22 -5.941 19.043 -4.232 1.00 0.00 C ATOM 321 CD2 TYR A 22 -7.627 17.846 -5.431 1.00 0.00 C ATOM 322 CE1 TYR A 22 -4.974 18.036 -4.586 1.00 0.00 C ATOM 323 CE2 TYR A 22 -6.661 16.840 -5.786 1.00 0.00 C ATOM 324 CZ TYR A 22 -5.382 16.984 -5.346 1.00 0.00 C ATOM 325 OH TYR A 22 -4.469 16.034 -5.681 1.00 0.00 O ATOM 0 H TYR A 22 -8.414 21.895 -2.858 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.822 19.369 -2.866 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.095 19.966 -5.001 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.809 20.979 -4.375 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.644 19.889 -3.630 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.649 17.755 -5.767 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.949 18.114 -4.256 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.945 15.990 -6.388 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.901 15.342 -6.224 1.00 0.00 H new ATOM 334 N LEU A 23 -6.835 19.604 -1.560 1.00 0.00 N ATOM 335 CA LEU A 23 -5.849 18.900 -0.756 1.00 0.00 C ATOM 336 C LEU A 23 -6.543 18.259 0.448 1.00 0.00 C ATOM 337 O LEU A 23 -6.321 17.086 0.744 1.00 0.00 O ATOM 338 CB LEU A 23 -4.700 19.836 -0.377 1.00 0.00 C ATOM 339 CG LEU A 23 -4.117 19.649 1.025 1.00 0.00 C ATOM 340 CD1 LEU A 23 -5.106 20.110 2.097 1.00 0.00 C ATOM 341 CD2 LEU A 23 -3.668 18.202 1.242 1.00 0.00 C ATOM 0 H LEU A 23 -6.638 20.594 -1.707 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.395 18.092 -1.330 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.897 19.706 -1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.050 20.864 -0.469 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.231 20.278 1.114 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.666 19.966 3.084 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.334 21.166 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.024 19.527 2.020 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.257 18.095 2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.522 17.535 1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.904 17.944 0.508 1.00 0.00 H new ATOM 352 N GLU A 24 -7.368 19.057 1.109 1.00 0.00 N ATOM 353 CA GLU A 24 -8.095 18.583 2.274 1.00 0.00 C ATOM 354 C GLU A 24 -8.855 17.298 1.938 1.00 0.00 C ATOM 355 O GLU A 24 -9.107 16.474 2.815 1.00 0.00 O ATOM 356 CB GLU A 24 -9.045 19.659 2.804 1.00 0.00 C ATOM 357 CG GLU A 24 -9.034 19.695 4.333 1.00 0.00 C ATOM 358 CD GLU A 24 -8.614 21.075 4.845 1.00 0.00 C ATOM 359 OE1 GLU A 24 -9.474 21.982 4.802 1.00 0.00 O ATOM 360 OE2 GLU A 24 -7.444 21.191 5.268 1.00 0.00 O ATOM 0 H GLU A 24 -7.549 20.029 0.860 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.375 18.362 3.062 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.752 20.633 2.412 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.057 19.463 2.449 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.025 19.448 4.713 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.349 18.938 4.713 1.00 0.00 H new ATOM 365 N SER A 25 -9.200 17.168 0.665 1.00 0.00 N ATOM 366 CA SER A 25 -9.926 15.997 0.203 1.00 0.00 C ATOM 367 C SER A 25 -9.162 14.725 0.579 1.00 0.00 C ATOM 368 O SER A 25 -9.735 13.638 0.603 1.00 0.00 O ATOM 369 CB SER A 25 -10.154 16.052 -1.310 1.00 0.00 C ATOM 370 OG SER A 25 -11.331 15.351 -1.698 1.00 0.00 O ATOM 0 H SER A 25 -8.990 17.854 -0.060 1.00 0.00 H new ATOM 0 HA SER A 25 -10.901 15.985 0.690 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.230 17.092 -1.628 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.292 15.625 -1.822 1.00 0.00 H new ATOM 0 HG SER A 25 -11.442 15.411 -2.670 1.00 0.00 H new ATOM 375 N GLU A 26 -7.881 14.905 0.862 1.00 0.00 N ATOM 376 CA GLU A 26 -7.033 13.785 1.235 1.00 0.00 C ATOM 377 C GLU A 26 -7.598 13.080 2.468 1.00 0.00 C ATOM 378 O GLU A 26 -7.435 11.870 2.626 1.00 0.00 O ATOM 379 CB GLU A 26 -5.594 14.244 1.478 1.00 0.00 C ATOM 380 CG GLU A 26 -5.544 15.364 2.519 1.00 0.00 C ATOM 381 CD GLU A 26 -5.171 14.815 3.897 1.00 0.00 C ATOM 382 OE1 GLU A 26 -5.452 13.619 4.127 1.00 0.00 O ATOM 383 OE2 GLU A 26 -4.611 15.603 4.690 1.00 0.00 O ATOM 0 H GLU A 26 -7.409 15.809 0.841 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.019 13.074 0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.992 13.401 1.817 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.157 14.593 0.542 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.817 16.116 2.214 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.513 15.860 2.571 1.00 0.00 H new ATOM 388 N VAL A 27 -8.252 13.864 3.311 1.00 0.00 N ATOM 389 CA VAL A 27 -8.844 13.329 4.527 1.00 0.00 C ATOM 390 C VAL A 27 -10.096 12.528 4.169 1.00 0.00 C ATOM 391 O VAL A 27 -10.404 11.527 4.815 1.00 0.00 O ATOM 392 CB VAL A 27 -9.121 14.462 5.516 1.00 0.00 C ATOM 393 CG1 VAL A 27 -7.868 15.309 5.745 1.00 0.00 C ATOM 394 CG2 VAL A 27 -10.290 15.328 5.045 1.00 0.00 C ATOM 0 H VAL A 27 -8.386 14.866 3.177 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.152 12.647 5.021 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.400 14.013 6.469 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.093 16.107 6.452 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.073 14.681 6.147 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.544 15.743 4.799 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.466 16.126 5.767 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.053 15.763 4.074 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.186 14.714 4.958 1.00 0.00 H new ATOM 404 N ALA A 28 -10.787 12.998 3.140 1.00 0.00 N ATOM 405 CA ALA A 28 -12.000 12.337 2.688 1.00 0.00 C ATOM 406 C ALA A 28 -11.657 10.929 2.197 1.00 0.00 C ATOM 407 O ALA A 28 -12.435 9.995 2.385 1.00 0.00 O ATOM 408 CB ALA A 28 -12.670 13.185 1.605 1.00 0.00 C ATOM 0 H ALA A 28 -10.530 13.829 2.607 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.710 12.235 3.509 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.580 12.690 1.266 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.921 14.164 2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -11.988 13.306 0.764 1.00 0.00 H new ATOM 414 N ILE A 29 -10.490 10.821 1.577 1.00 0.00 N ATOM 415 CA ILE A 29 -10.035 9.544 1.057 1.00 0.00 C ATOM 416 C ILE A 29 -9.419 8.725 2.194 1.00 0.00 C ATOM 417 O ILE A 29 -9.540 7.502 2.219 1.00 0.00 O ATOM 418 CB ILE A 29 -9.092 9.754 -0.130 1.00 0.00 C ATOM 419 CG1 ILE A 29 -7.699 10.173 0.344 1.00 0.00 C ATOM 420 CG2 ILE A 29 -9.682 10.751 -1.129 1.00 0.00 C ATOM 421 CD1 ILE A 29 -6.644 9.879 -0.725 1.00 0.00 C ATOM 0 H ILE A 29 -9.847 11.598 1.424 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.876 8.970 0.669 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.982 8.803 -0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.696 11.237 0.580 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.449 9.642 1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.992 10.882 -1.963 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.634 10.373 -1.502 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.841 11.710 -0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.663 10.186 -0.362 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.633 8.811 -0.941 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.884 10.430 -1.634 1.00 0.00 H new ATOM 432 N SER A 30 -8.773 9.434 3.107 1.00 0.00 N ATOM 433 CA SER A 30 -8.138 8.790 4.244 1.00 0.00 C ATOM 434 C SER A 30 -9.199 8.147 5.141 1.00 0.00 C ATOM 435 O SER A 30 -9.052 7.000 5.558 1.00 0.00 O ATOM 436 CB SER A 30 -7.299 9.787 5.046 1.00 0.00 C ATOM 437 OG SER A 30 -6.264 10.369 4.257 1.00 0.00 O ATOM 0 H SER A 30 -8.675 10.449 3.083 1.00 0.00 H new ATOM 0 HA SER A 30 -7.470 8.015 3.868 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.945 10.574 5.435 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.859 9.282 5.906 1.00 0.00 H new ATOM 0 HG SER A 30 -6.579 11.216 3.877 1.00 0.00 H new ATOM 442 N GLU A 31 -10.244 8.917 5.411 1.00 0.00 N ATOM 443 CA GLU A 31 -11.329 8.437 6.251 1.00 0.00 C ATOM 444 C GLU A 31 -11.981 7.204 5.621 1.00 0.00 C ATOM 445 O GLU A 31 -12.171 6.189 6.289 1.00 0.00 O ATOM 446 CB GLU A 31 -12.361 9.539 6.494 1.00 0.00 C ATOM 447 CG GLU A 31 -12.960 10.032 5.175 1.00 0.00 C ATOM 448 CD GLU A 31 -13.855 11.252 5.402 1.00 0.00 C ATOM 449 OE1 GLU A 31 -13.373 12.194 6.065 1.00 0.00 O ATOM 450 OE2 GLU A 31 -15.001 11.214 4.906 1.00 0.00 O ATOM 0 H GLU A 31 -10.362 9.869 5.063 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.916 8.151 7.218 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.155 9.163 7.139 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.892 10.372 7.018 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.159 10.288 4.481 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.539 9.232 4.713 1.00 0.00 H new ATOM 455 N GLU A 32 -12.306 7.333 4.344 1.00 0.00 N ATOM 456 CA GLU A 32 -12.933 6.242 3.617 1.00 0.00 C ATOM 457 C GLU A 32 -11.925 5.118 3.373 1.00 0.00 C ATOM 458 O GLU A 32 -12.279 3.940 3.418 1.00 0.00 O ATOM 459 CB GLU A 32 -13.535 6.734 2.300 1.00 0.00 C ATOM 460 CG GLU A 32 -12.450 6.920 1.237 1.00 0.00 C ATOM 461 CD GLU A 32 -12.996 7.671 0.021 1.00 0.00 C ATOM 462 OE1 GLU A 32 -13.650 8.712 0.244 1.00 0.00 O ATOM 463 OE2 GLU A 32 -12.746 7.186 -1.105 1.00 0.00 O ATOM 0 H GLU A 32 -12.147 8.177 3.793 1.00 0.00 H new ATOM 0 HA GLU A 32 -13.747 5.848 4.225 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -14.277 6.019 1.946 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -14.055 7.678 2.464 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.610 7.470 1.662 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.069 5.947 0.927 1.00 0.00 H new ATOM 468 N LEU A 33 -10.688 5.520 3.120 1.00 0.00 N ATOM 469 CA LEU A 33 -9.625 4.561 2.869 1.00 0.00 C ATOM 470 C LEU A 33 -9.578 3.548 4.013 1.00 0.00 C ATOM 471 O LEU A 33 -9.077 2.437 3.844 1.00 0.00 O ATOM 472 CB LEU A 33 -8.297 5.283 2.631 1.00 0.00 C ATOM 473 CG LEU A 33 -7.033 4.469 2.911 1.00 0.00 C ATOM 474 CD1 LEU A 33 -6.654 3.612 1.701 1.00 0.00 C ATOM 475 CD2 LEU A 33 -5.882 5.377 3.351 1.00 0.00 C ATOM 0 H LEU A 33 -10.398 6.497 3.083 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.825 4.001 1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.268 5.617 1.594 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -8.275 6.177 3.254 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.241 3.789 3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.752 3.043 1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.469 2.925 1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.471 4.257 0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.995 4.773 3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.666 6.098 2.563 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.164 5.908 4.260 1.00 0.00 H new ATOM 486 N VAL A 34 -10.106 3.966 5.155 1.00 0.00 N ATOM 487 CA VAL A 34 -10.130 3.109 6.327 1.00 0.00 C ATOM 488 C VAL A 34 -10.855 1.806 5.986 1.00 0.00 C ATOM 489 O VAL A 34 -10.470 0.736 6.455 1.00 0.00 O ATOM 490 CB VAL A 34 -10.761 3.852 7.506 1.00 0.00 C ATOM 491 CG1 VAL A 34 -10.817 2.962 8.749 1.00 0.00 C ATOM 492 CG2 VAL A 34 -10.011 5.154 7.799 1.00 0.00 C ATOM 0 H VAL A 34 -10.521 4.888 5.293 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.116 2.848 6.629 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.784 4.108 7.230 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -11.270 3.515 9.572 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -11.414 2.076 8.535 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.807 2.661 9.027 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.480 5.662 8.641 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -8.973 4.929 8.043 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.045 5.799 6.921 1.00 0.00 H new ATOM 502 N GLN A 35 -11.892 1.937 5.171 1.00 0.00 N ATOM 503 CA GLN A 35 -12.674 0.784 4.762 1.00 0.00 C ATOM 504 C GLN A 35 -11.797 -0.205 3.991 1.00 0.00 C ATOM 505 O GLN A 35 -12.116 -1.390 3.909 1.00 0.00 O ATOM 506 CB GLN A 35 -13.884 1.210 3.928 1.00 0.00 C ATOM 507 CG GLN A 35 -15.145 1.285 4.790 1.00 0.00 C ATOM 508 CD GLN A 35 -16.356 1.706 3.954 1.00 0.00 C ATOM 509 OE1 GLN A 35 -16.259 1.989 2.772 1.00 0.00 O ATOM 510 NE2 GLN A 35 -17.500 1.730 4.634 1.00 0.00 N ATOM 0 H GLN A 35 -12.208 2.826 4.783 1.00 0.00 H new ATOM 0 HA GLN A 35 -13.048 0.287 5.657 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -13.692 2.182 3.473 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -14.037 0.501 3.114 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -15.335 0.315 5.249 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -14.993 1.997 5.601 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -17.511 1.481 5.623 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -18.366 1.997 4.166 1.00 0.00 H new ATOM 517 N LYS A 36 -10.709 0.319 3.445 1.00 0.00 N ATOM 518 CA LYS A 36 -9.784 -0.504 2.683 1.00 0.00 C ATOM 519 C LYS A 36 -9.267 -1.638 3.571 1.00 0.00 C ATOM 520 O LYS A 36 -8.960 -2.724 3.081 1.00 0.00 O ATOM 521 CB LYS A 36 -8.674 0.358 2.079 1.00 0.00 C ATOM 522 CG LYS A 36 -9.257 1.575 1.358 1.00 0.00 C ATOM 523 CD LYS A 36 -9.122 1.430 -0.159 1.00 0.00 C ATOM 524 CE LYS A 36 -10.496 1.440 -0.835 1.00 0.00 C ATOM 525 NZ LYS A 36 -10.434 2.167 -2.123 1.00 0.00 N ATOM 0 H LYS A 36 -10.447 1.302 3.515 1.00 0.00 H new ATOM 0 HA LYS A 36 -10.293 -0.967 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.995 0.687 2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.086 -0.237 1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -10.308 1.691 1.624 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.743 2.478 1.688 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.513 2.244 -0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.603 0.501 -0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.832 0.417 -1.004 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.227 1.912 -0.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.374 2.165 -2.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.134 3.148 -1.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.751 1.700 -2.753 1.00 0.00 H new ATOM 535 N TYR A 37 -9.188 -1.347 4.861 1.00 0.00 N ATOM 536 CA TYR A 37 -8.714 -2.329 5.822 1.00 0.00 C ATOM 537 C TYR A 37 -9.271 -3.719 5.505 1.00 0.00 C ATOM 538 O TYR A 37 -8.656 -4.729 5.841 1.00 0.00 O ATOM 539 CB TYR A 37 -9.244 -1.877 7.184 1.00 0.00 C ATOM 540 CG TYR A 37 -10.633 -2.420 7.523 1.00 0.00 C ATOM 541 CD1 TYR A 37 -11.749 -1.888 6.910 1.00 0.00 C ATOM 542 CD2 TYR A 37 -10.771 -3.442 8.440 1.00 0.00 C ATOM 543 CE1 TYR A 37 -13.058 -2.400 7.228 1.00 0.00 C ATOM 544 CE2 TYR A 37 -12.079 -3.953 8.759 1.00 0.00 C ATOM 545 CZ TYR A 37 -13.157 -3.406 8.137 1.00 0.00 C ATOM 546 OH TYR A 37 -14.392 -3.889 8.438 1.00 0.00 O ATOM 0 H TYR A 37 -9.444 -0.445 5.263 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.626 -2.395 5.799 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.543 -2.192 7.958 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -9.276 -0.788 7.207 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -11.641 -1.088 6.192 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -9.897 -3.859 8.919 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -13.940 -1.994 6.755 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -12.201 -4.752 9.475 1.00 0.00 H new ATOM 0 HH TYR A 37 -14.310 -4.606 9.101 1.00 0.00 H new ATOM 555 N SER A 38 -10.431 -3.724 4.864 1.00 0.00 N ATOM 556 CA SER A 38 -11.079 -4.972 4.500 1.00 0.00 C ATOM 557 C SER A 38 -10.124 -5.836 3.675 1.00 0.00 C ATOM 558 O SER A 38 -10.097 -7.057 3.825 1.00 0.00 O ATOM 559 CB SER A 38 -12.370 -4.716 3.721 1.00 0.00 C ATOM 560 OG SER A 38 -13.529 -4.958 4.513 1.00 0.00 O ATOM 0 H SER A 38 -10.938 -2.883 4.588 1.00 0.00 H new ATOM 0 HA SER A 38 -11.339 -5.502 5.416 1.00 0.00 H new ATOM 0 HB2 SER A 38 -12.382 -3.685 3.367 1.00 0.00 H new ATOM 0 HB3 SER A 38 -12.394 -5.356 2.839 1.00 0.00 H new ATOM 0 HG SER A 38 -14.332 -4.782 3.980 1.00 0.00 H new ATOM 565 N ASN A 39 -9.361 -5.169 2.820 1.00 0.00 N ATOM 566 CA ASN A 39 -8.407 -5.860 1.970 1.00 0.00 C ATOM 567 C ASN A 39 -7.346 -6.531 2.845 1.00 0.00 C ATOM 568 O ASN A 39 -6.793 -7.565 2.472 1.00 0.00 O ATOM 569 CB ASN A 39 -7.697 -4.884 1.032 1.00 0.00 C ATOM 570 CG ASN A 39 -8.385 -4.838 -0.334 1.00 0.00 C ATOM 571 OD1 ASN A 39 -9.291 -5.600 -0.628 1.00 0.00 O ATOM 572 ND2 ASN A 39 -7.905 -3.904 -1.150 1.00 0.00 N ATOM 0 H ASN A 39 -9.385 -4.157 2.698 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.952 -6.595 1.379 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.692 -3.888 1.474 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.656 -5.184 0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.297 -3.793 -2.085 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.145 -3.299 -0.841 1.00 0.00 H new ATOM 578 N SER A 40 -7.093 -5.917 3.991 1.00 0.00 N ATOM 579 CA SER A 40 -6.109 -6.443 4.921 1.00 0.00 C ATOM 580 C SER A 40 -6.472 -7.876 5.314 1.00 0.00 C ATOM 581 O SER A 40 -5.676 -8.572 5.943 1.00 0.00 O ATOM 582 CB SER A 40 -6.003 -5.561 6.168 1.00 0.00 C ATOM 583 OG SER A 40 -6.614 -6.167 7.303 1.00 0.00 O ATOM 0 H SER A 40 -7.553 -5.059 4.297 1.00 0.00 H new ATOM 0 HA SER A 40 -5.138 -6.445 4.426 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.953 -5.363 6.384 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.475 -4.598 5.973 1.00 0.00 H new ATOM 0 HG SER A 40 -7.570 -5.951 7.315 1.00 0.00 H new ATOM 588 N ALA A 41 -7.674 -8.275 4.926 1.00 0.00 N ATOM 589 CA ALA A 41 -8.152 -9.614 5.230 1.00 0.00 C ATOM 590 C ALA A 41 -7.139 -10.640 4.721 1.00 0.00 C ATOM 591 O ALA A 41 -6.956 -11.692 5.331 1.00 0.00 O ATOM 592 CB ALA A 41 -9.541 -9.810 4.617 1.00 0.00 C ATOM 0 H ALA A 41 -8.331 -7.695 4.404 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.248 -9.753 6.307 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.901 -10.814 4.844 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -10.230 -9.075 5.034 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.483 -9.681 3.536 1.00 0.00 H new ATOM 598 N LEU A 42 -6.507 -10.299 3.607 1.00 0.00 N ATOM 599 CA LEU A 42 -5.517 -11.178 3.009 1.00 0.00 C ATOM 600 C LEU A 42 -4.120 -10.752 3.466 1.00 0.00 C ATOM 601 O LEU A 42 -3.194 -11.560 3.480 1.00 0.00 O ATOM 602 CB LEU A 42 -5.682 -11.215 1.488 1.00 0.00 C ATOM 603 CG LEU A 42 -5.928 -9.868 0.807 1.00 0.00 C ATOM 604 CD1 LEU A 42 -4.741 -8.925 1.014 1.00 0.00 C ATOM 605 CD2 LEU A 42 -6.259 -10.055 -0.675 1.00 0.00 C ATOM 0 H LEU A 42 -6.662 -9.426 3.103 1.00 0.00 H new ATOM 0 HA LEU A 42 -5.664 -12.204 3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.785 -11.660 1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.514 -11.878 1.249 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.796 -9.402 1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.941 -7.974 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.593 -8.756 2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.842 -9.372 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.429 -9.082 -1.135 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.427 -10.552 -1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.157 -10.665 -0.773 1.00 0.00 H new ATOM 616 N GLY A 43 -4.013 -9.482 3.827 1.00 0.00 N ATOM 617 CA GLY A 43 -2.745 -8.937 4.282 1.00 0.00 C ATOM 618 C GLY A 43 -1.758 -8.803 3.121 1.00 0.00 C ATOM 619 O GLY A 43 -0.645 -9.323 3.184 1.00 0.00 O ATOM 0 H GLY A 43 -4.784 -8.814 3.814 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -2.908 -7.961 4.740 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.322 -9.584 5.051 1.00 0.00 H new ATOM 623 N HIS A 44 -2.200 -8.100 2.088 1.00 0.00 N ATOM 624 CA HIS A 44 -1.369 -7.891 0.915 1.00 0.00 C ATOM 625 C HIS A 44 -1.513 -6.444 0.436 1.00 0.00 C ATOM 626 O HIS A 44 -0.777 -5.564 0.878 1.00 0.00 O ATOM 627 CB HIS A 44 -1.700 -8.911 -0.175 1.00 0.00 C ATOM 628 CG HIS A 44 -1.263 -10.319 0.149 1.00 0.00 C ATOM 629 ND1 HIS A 44 -1.883 -11.306 0.858 1.00 0.00 N flip ATOM 630 CD2 HIS A 44 -0.053 -10.844 -0.271 1.00 0.00 C flip ATOM 631 CE1 HIS A 44 -1.097 -12.375 0.867 1.00 0.00 C flip ATOM 632 NE2 HIS A 44 0.039 -12.091 0.169 1.00 0.00 N flip ATOM 0 H HIS A 44 -3.123 -7.668 2.039 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.322 -8.050 1.174 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.776 -8.906 -0.348 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.226 -8.599 -1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.690 -10.325 -0.858 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.321 -13.316 1.348 1.00 0.00 H new ATOM 0 HE2 HIS A 44 0.822 -12.726 0.013 1.00 0.00 H new ATOM 640 N VAL A 45 -2.467 -6.244 -0.461 1.00 0.00 N ATOM 641 CA VAL A 45 -2.717 -4.920 -1.005 1.00 0.00 C ATOM 642 C VAL A 45 -2.859 -3.920 0.145 1.00 0.00 C ATOM 643 O VAL A 45 -2.249 -2.853 0.122 1.00 0.00 O ATOM 644 CB VAL A 45 -3.941 -4.955 -1.922 1.00 0.00 C ATOM 645 CG1 VAL A 45 -5.139 -5.590 -1.216 1.00 0.00 C ATOM 646 CG2 VAL A 45 -4.285 -3.553 -2.430 1.00 0.00 C ATOM 0 H VAL A 45 -3.076 -6.977 -0.825 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.877 -4.593 -1.618 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.695 -5.574 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -5.995 -5.602 -1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -4.891 -6.611 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -5.386 -5.010 -0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -5.159 -3.606 -3.080 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.501 -2.902 -1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.440 -3.151 -2.990 1.00 0.00 H new ATOM 656 N ASN A 46 -3.669 -4.302 1.122 1.00 0.00 N ATOM 657 CA ASN A 46 -3.899 -3.452 2.278 1.00 0.00 C ATOM 658 C ASN A 46 -2.556 -2.942 2.805 1.00 0.00 C ATOM 659 O ASN A 46 -2.470 -1.828 3.321 1.00 0.00 O ATOM 660 CB ASN A 46 -4.585 -4.227 3.404 1.00 0.00 C ATOM 661 CG ASN A 46 -5.400 -3.291 4.297 1.00 0.00 C ATOM 662 OD1 ASN A 46 -6.489 -2.857 3.957 1.00 0.00 O ATOM 663 ND2 ASN A 46 -4.815 -3.003 5.456 1.00 0.00 N ATOM 0 H ASN A 46 -4.174 -5.188 1.137 1.00 0.00 H new ATOM 0 HA ASN A 46 -4.539 -2.626 1.967 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -5.238 -4.990 2.980 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.836 -4.745 4.002 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.279 -2.385 6.122 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.902 -3.400 5.679 1.00 0.00 H new ATOM 669 N CYS A 47 -1.542 -3.781 2.658 1.00 0.00 N ATOM 670 CA CYS A 47 -0.207 -3.429 3.113 1.00 0.00 C ATOM 671 C CYS A 47 0.197 -2.113 2.444 1.00 0.00 C ATOM 672 O CYS A 47 0.853 -1.275 3.061 1.00 0.00 O ATOM 673 CB CYS A 47 0.800 -4.545 2.831 1.00 0.00 C ATOM 674 SG CYS A 47 2.070 -4.591 4.148 1.00 0.00 S ATOM 0 H CYS A 47 -1.617 -4.704 2.230 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.212 -3.299 4.195 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.286 -5.505 2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.274 -4.382 1.863 1.00 0.00 H new ATOM 0 HG CYS A 47 2.919 -5.544 3.899 1.00 0.00 H new ATOM 679 N THR A 48 -0.211 -1.973 1.192 1.00 0.00 N ATOM 680 CA THR A 48 0.099 -0.774 0.432 1.00 0.00 C ATOM 681 C THR A 48 -0.760 0.398 0.911 1.00 0.00 C ATOM 682 O THR A 48 -0.316 1.545 0.897 1.00 0.00 O ATOM 683 CB THR A 48 -0.081 -1.094 -1.052 1.00 0.00 C ATOM 684 OG1 THR A 48 1.204 -1.547 -1.469 1.00 0.00 O ATOM 685 CG2 THR A 48 -0.326 0.159 -1.896 1.00 0.00 C ATOM 0 H THR A 48 -0.754 -2.671 0.684 1.00 0.00 H new ATOM 0 HA THR A 48 1.132 -0.463 0.588 1.00 0.00 H new ATOM 0 HB THR A 48 -0.916 -1.784 -1.175 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.176 -1.778 -2.421 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.447 -0.124 -2.942 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.229 0.660 -1.549 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.524 0.835 -1.799 1.00 0.00 H new ATOM 693 N ILE A 49 -1.976 0.070 1.322 1.00 0.00 N ATOM 694 CA ILE A 49 -2.903 1.080 1.803 1.00 0.00 C ATOM 695 C ILE A 49 -2.258 1.847 2.959 1.00 0.00 C ATOM 696 O ILE A 49 -2.491 3.043 3.122 1.00 0.00 O ATOM 697 CB ILE A 49 -4.249 0.447 2.159 1.00 0.00 C ATOM 698 CG1 ILE A 49 -5.074 0.168 0.901 1.00 0.00 C ATOM 699 CG2 ILE A 49 -5.012 1.310 3.166 1.00 0.00 C ATOM 700 CD1 ILE A 49 -4.182 -0.310 -0.245 1.00 0.00 C ATOM 0 H ILE A 49 -2.341 -0.882 1.332 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.117 1.806 1.018 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.058 -0.513 2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.830 -0.587 1.118 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.604 1.072 0.601 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.965 0.837 3.402 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.423 1.413 4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.192 2.296 2.737 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.794 -0.501 -1.127 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.443 0.457 -0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.673 -1.228 0.049 1.00 0.00 H new ATOM 711 N LYS A 50 -1.461 1.126 3.733 1.00 0.00 N ATOM 712 CA LYS A 50 -0.780 1.724 4.870 1.00 0.00 C ATOM 713 C LYS A 50 -0.055 2.992 4.416 1.00 0.00 C ATOM 714 O LYS A 50 0.045 3.959 5.171 1.00 0.00 O ATOM 715 CB LYS A 50 0.135 0.700 5.546 1.00 0.00 C ATOM 716 CG LYS A 50 1.484 0.614 4.829 1.00 0.00 C ATOM 717 CD LYS A 50 2.203 -0.692 5.171 1.00 0.00 C ATOM 718 CE LYS A 50 2.980 -0.564 6.483 1.00 0.00 C ATOM 719 NZ LYS A 50 2.490 -1.548 7.473 1.00 0.00 N ATOM 0 H LYS A 50 -1.271 0.133 3.596 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.501 2.024 5.631 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.290 0.978 6.589 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.345 -0.279 5.545 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.332 0.679 3.752 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.107 1.462 5.115 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.477 -1.501 5.252 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.886 -0.957 4.364 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.043 -0.722 6.300 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.871 0.445 6.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.028 -1.448 8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.481 -1.379 7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.616 -2.510 7.098 1.00 0.00 H new ATOM 729 N GLU A 51 0.433 2.947 3.185 1.00 0.00 N ATOM 730 CA GLU A 51 1.146 4.081 2.621 1.00 0.00 C ATOM 731 C GLU A 51 0.179 5.235 2.350 1.00 0.00 C ATOM 732 O GLU A 51 0.545 6.402 2.488 1.00 0.00 O ATOM 733 CB GLU A 51 1.893 3.681 1.347 1.00 0.00 C ATOM 734 CG GLU A 51 1.163 4.189 0.102 1.00 0.00 C ATOM 735 CD GLU A 51 1.839 3.683 -1.175 1.00 0.00 C ATOM 736 OE1 GLU A 51 3.076 3.843 -1.263 1.00 0.00 O ATOM 737 OE2 GLU A 51 1.104 3.147 -2.032 1.00 0.00 O ATOM 0 H GLU A 51 0.349 2.143 2.562 1.00 0.00 H new ATOM 0 HA GLU A 51 1.887 4.416 3.347 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.904 4.087 1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.986 2.596 1.301 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.125 3.857 0.124 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.150 5.279 0.103 1.00 0.00 H new ATOM 742 N LEU A 52 -1.037 4.870 1.970 1.00 0.00 N ATOM 743 CA LEU A 52 -2.059 5.860 1.681 1.00 0.00 C ATOM 744 C LEU A 52 -2.442 6.587 2.971 1.00 0.00 C ATOM 745 O LEU A 52 -2.332 7.808 3.056 1.00 0.00 O ATOM 746 CB LEU A 52 -3.245 5.211 0.964 1.00 0.00 C ATOM 747 CG LEU A 52 -3.986 6.095 -0.042 1.00 0.00 C ATOM 748 CD1 LEU A 52 -4.679 7.263 0.660 1.00 0.00 C ATOM 749 CD2 LEU A 52 -3.046 6.569 -1.152 1.00 0.00 C ATOM 0 H LEU A 52 -1.337 3.902 1.856 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.674 6.614 0.995 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.887 4.323 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.958 4.874 1.716 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.765 5.496 -0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.198 7.875 -0.078 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.399 6.878 1.383 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.935 7.870 1.177 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.598 7.195 -1.853 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.229 7.145 -0.716 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.640 5.705 -1.679 1.00 0.00 H new ATOM 760 N ARG A 53 -2.884 5.802 3.944 1.00 0.00 N ATOM 761 CA ARG A 53 -3.285 6.356 5.227 1.00 0.00 C ATOM 762 C ARG A 53 -2.056 6.831 6.005 1.00 0.00 C ATOM 763 O ARG A 53 -2.128 7.810 6.748 1.00 0.00 O ATOM 764 CB ARG A 53 -4.040 5.320 6.061 1.00 0.00 C ATOM 765 CG ARG A 53 -3.229 4.029 6.199 1.00 0.00 C ATOM 766 CD ARG A 53 -4.122 2.800 6.020 1.00 0.00 C ATOM 767 NE ARG A 53 -5.003 2.638 7.198 1.00 0.00 N ATOM 768 CZ ARG A 53 -4.570 2.290 8.417 1.00 0.00 C ATOM 769 NH1 ARG A 53 -3.266 2.065 8.628 1.00 0.00 N ATOM 770 NH2 ARG A 53 -5.442 2.167 9.428 1.00 0.00 N ATOM 0 H ARG A 53 -2.973 4.789 3.870 1.00 0.00 H new ATOM 0 HA ARG A 53 -3.946 7.201 5.034 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.252 5.728 7.049 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.000 5.102 5.594 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -2.431 4.015 5.456 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.753 3.997 7.179 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -4.724 2.906 5.117 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -3.507 1.909 5.890 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.002 2.802 7.074 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.601 2.159 7.860 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.938 1.800 9.557 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -6.435 2.338 9.269 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -5.113 1.902 10.356 1.00 0.00 H new ATOM 781 N ARG A 54 -0.958 6.115 5.811 1.00 0.00 N ATOM 782 CA ARG A 54 0.283 6.451 6.487 1.00 0.00 C ATOM 783 C ARG A 54 1.399 6.679 5.466 1.00 0.00 C ATOM 784 O ARG A 54 2.093 7.693 5.513 1.00 0.00 O ATOM 785 CB ARG A 54 0.703 5.341 7.453 1.00 0.00 C ATOM 786 CG ARG A 54 1.026 5.910 8.836 1.00 0.00 C ATOM 787 CD ARG A 54 0.935 4.825 9.910 1.00 0.00 C ATOM 788 NE ARG A 54 2.283 4.526 10.443 1.00 0.00 N ATOM 789 CZ ARG A 54 2.516 3.713 11.483 1.00 0.00 C ATOM 790 NH1 ARG A 54 1.494 3.113 12.106 1.00 0.00 N ATOM 791 NH2 ARG A 54 3.773 3.501 11.899 1.00 0.00 N ATOM 0 H ARG A 54 -0.902 5.304 5.195 1.00 0.00 H new ATOM 0 HA ARG A 54 0.113 7.366 7.055 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -0.097 4.605 7.536 1.00 0.00 H new ATOM 0 HB3 ARG A 54 1.575 4.821 7.057 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.028 6.339 8.832 1.00 0.00 H new ATOM 0 HG3 ARG A 54 0.334 6.719 9.071 1.00 0.00 H new ATOM 0 HD2 ARG A 54 0.281 5.155 10.717 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.493 3.922 9.490 1.00 0.00 H new ATOM 0 HE ARG A 54 3.085 4.966 9.991 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.538 3.274 11.789 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.671 2.494 12.897 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.551 3.958 11.424 1.00 0.00 H new ATOM 0 HH22 ARG A 54 3.951 2.882 12.690 1.00 0.00 H new