USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=11 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 Set 1.1: A 40 SER OG : rot 157:sc= -0.552 USER MOD Set 1.2: A 44 HIS :FLIP no HE2:sc= -3.81 F(o=-6.9!,f=-4.4) USER MOD Set 1.3: A 47 CYS SG : rot 170:sc= -0.0426 USER MOD Set 2.1: A 38 SER OG : rot -88:sc= 0.101 USER MOD Set 2.2: A 39 ASN : amide:sc= 0 X(o=0.1,f=-0.35) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0252 USER MOD Single : A 30 SER OG : rot -170:sc= -1.71! USER MOD Single : A 35 GLN : amide:sc= -0.918 K(o=-0.92,f=-1.8!) USER MOD Single : A 36 LYS NZ :NH3+ -162:sc= 0.0229 (180deg=0.00382) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -4.63! C(o=-5.9!,f=-4.6!) 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 -14.682 24.302 -6.802 1.00 0.00 N ATOM 254 CA PRO A 18 -13.466 24.593 -6.063 1.00 0.00 C ATOM 255 C PRO A 18 -12.297 23.751 -6.576 1.00 0.00 C ATOM 256 O PRO A 18 -12.500 22.773 -7.295 1.00 0.00 O ATOM 257 CB PRO A 18 -13.810 24.309 -4.610 1.00 0.00 C ATOM 258 CG PRO A 18 -15.050 23.430 -4.640 1.00 0.00 C ATOM 259 CD PRO A 18 -15.629 23.487 -6.045 1.00 0.00 C ATOM 0 HA PRO A 18 -13.137 25.625 -6.186 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.986 23.805 -4.105 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.000 25.234 -4.065 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.797 22.404 -4.373 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.782 23.778 -3.911 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -15.725 22.490 -6.475 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -16.624 23.932 -6.046 1.00 0.00 H new ATOM 264 N PHE A 19 -11.098 24.161 -6.188 1.00 0.00 N ATOM 265 CA PHE A 19 -9.896 23.456 -6.600 1.00 0.00 C ATOM 266 C PHE A 19 -9.124 22.934 -5.387 1.00 0.00 C ATOM 267 O PHE A 19 -8.510 21.869 -5.448 1.00 0.00 O ATOM 268 CB PHE A 19 -9.022 24.462 -7.352 1.00 0.00 C ATOM 269 CG PHE A 19 -8.750 24.084 -8.809 1.00 0.00 C ATOM 270 CD1 PHE A 19 -8.328 22.828 -9.117 1.00 0.00 C ATOM 271 CD2 PHE A 19 -8.931 25.002 -9.796 1.00 0.00 C ATOM 272 CE1 PHE A 19 -8.074 22.477 -10.470 1.00 0.00 C ATOM 273 CE2 PHE A 19 -8.678 24.651 -11.147 1.00 0.00 C ATOM 274 CZ PHE A 19 -8.256 23.395 -11.457 1.00 0.00 C ATOM 0 H PHE A 19 -10.933 24.973 -5.593 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.161 22.602 -7.223 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -9.505 25.439 -7.325 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -8.070 24.563 -6.830 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -8.186 22.098 -8.334 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -9.267 25.999 -9.551 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -7.736 21.481 -10.715 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -8.820 25.381 -11.930 1.00 0.00 H new ATOM 0 HZ PHE A 19 -8.066 23.127 -12.486 1.00 0.00 H new ATOM 283 N ARG A 20 -9.179 23.707 -4.313 1.00 0.00 N ATOM 284 CA ARG A 20 -8.492 23.337 -3.087 1.00 0.00 C ATOM 285 C ARG A 20 -9.256 22.223 -2.367 1.00 0.00 C ATOM 286 O ARG A 20 -8.658 21.410 -1.664 1.00 0.00 O ATOM 287 CB ARG A 20 -8.351 24.538 -2.151 1.00 0.00 C ATOM 288 CG ARG A 20 -8.901 25.809 -2.800 1.00 0.00 C ATOM 289 CD ARG A 20 -10.429 25.844 -2.728 1.00 0.00 C ATOM 290 NE ARG A 20 -10.865 26.811 -1.696 1.00 0.00 N ATOM 291 CZ ARG A 20 -10.797 28.141 -1.839 1.00 0.00 C ATOM 292 NH1 ARG A 20 -10.311 28.671 -2.969 1.00 0.00 N ATOM 293 NH2 ARG A 20 -11.216 28.943 -0.850 1.00 0.00 N ATOM 0 H ARG A 20 -9.689 24.589 -4.266 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.497 22.984 -3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.883 24.342 -1.220 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.301 24.682 -1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.490 26.685 -2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.581 25.858 -3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.841 26.124 -3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.813 24.851 -2.493 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.240 26.442 -0.822 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.992 28.062 -3.722 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.260 29.684 -3.076 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.586 28.540 0.011 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.164 29.956 -0.958 1.00 0.00 H new ATOM 304 N ALA A 21 -10.565 22.223 -2.566 1.00 0.00 N ATOM 305 CA ALA A 21 -11.417 21.224 -1.944 1.00 0.00 C ATOM 306 C ALA A 21 -10.885 19.828 -2.277 1.00 0.00 C ATOM 307 O ALA A 21 -11.004 18.906 -1.472 1.00 0.00 O ATOM 308 CB ALA A 21 -12.861 21.423 -2.408 1.00 0.00 C ATOM 0 H ALA A 21 -11.057 22.899 -3.150 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.406 21.332 -0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.500 20.673 -1.941 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -13.201 22.418 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.912 21.319 -3.492 1.00 0.00 H new ATOM 314 N TYR A 22 -10.310 19.717 -3.465 1.00 0.00 N ATOM 315 CA TYR A 22 -9.758 18.451 -3.915 1.00 0.00 C ATOM 316 C TYR A 22 -8.642 17.977 -2.983 1.00 0.00 C ATOM 317 O TYR A 22 -8.481 16.777 -2.761 1.00 0.00 O ATOM 318 CB TYR A 22 -9.171 18.714 -5.303 1.00 0.00 C ATOM 319 CG TYR A 22 -10.204 18.695 -6.431 1.00 0.00 C ATOM 320 CD1 TYR A 22 -10.870 19.854 -6.777 1.00 0.00 C ATOM 321 CD2 TYR A 22 -10.473 17.519 -7.100 1.00 0.00 C ATOM 322 CE1 TYR A 22 -11.842 19.836 -7.839 1.00 0.00 C ATOM 323 CE2 TYR A 22 -11.446 17.501 -8.162 1.00 0.00 C ATOM 324 CZ TYR A 22 -12.083 18.660 -8.479 1.00 0.00 C ATOM 325 OH TYR A 22 -13.002 18.643 -9.481 1.00 0.00 O ATOM 0 H TYR A 22 -10.214 20.484 -4.130 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.529 17.680 -3.928 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.673 19.683 -5.297 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.408 17.964 -5.511 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.662 20.774 -6.251 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.954 16.612 -6.828 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -12.368 20.736 -8.121 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.665 16.587 -8.695 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.069 17.737 -9.848 1.00 0.00 H new ATOM 334 N LEU A 23 -7.899 18.943 -2.463 1.00 0.00 N ATOM 335 CA LEU A 23 -6.802 18.639 -1.560 1.00 0.00 C ATOM 336 C LEU A 23 -7.358 18.015 -0.279 1.00 0.00 C ATOM 337 O LEU A 23 -6.858 16.993 0.186 1.00 0.00 O ATOM 338 CB LEU A 23 -5.948 19.884 -1.316 1.00 0.00 C ATOM 339 CG LEU A 23 -5.363 20.033 0.090 1.00 0.00 C ATOM 340 CD1 LEU A 23 -6.460 20.352 1.108 1.00 0.00 C ATOM 341 CD2 LEU A 23 -4.559 18.792 0.483 1.00 0.00 C ATOM 0 H LEU A 23 -8.035 19.936 -2.650 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.133 17.904 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.126 19.882 -2.031 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.555 20.764 -1.530 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.672 20.876 0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.018 20.453 2.099 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.951 21.285 0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.193 19.545 1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.154 18.924 1.486 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.209 17.917 0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.741 18.650 -0.223 1.00 0.00 H new ATOM 352 N GLU A 24 -8.388 18.657 0.255 1.00 0.00 N ATOM 353 CA GLU A 24 -9.018 18.178 1.473 1.00 0.00 C ATOM 354 C GLU A 24 -9.407 16.705 1.326 1.00 0.00 C ATOM 355 O GLU A 24 -9.483 15.978 2.315 1.00 0.00 O ATOM 356 CB GLU A 24 -10.234 19.034 1.834 1.00 0.00 C ATOM 357 CG GLU A 24 -10.307 19.274 3.343 1.00 0.00 C ATOM 358 CD GLU A 24 -10.281 20.771 3.662 1.00 0.00 C ATOM 359 OE1 GLU A 24 -11.353 21.398 3.530 1.00 0.00 O ATOM 360 OE2 GLU A 24 -9.188 21.253 4.030 1.00 0.00 O ATOM 0 H GLU A 24 -8.801 19.505 -0.134 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.300 18.263 2.289 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.178 19.990 1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -11.145 18.539 1.496 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -11.219 18.829 3.742 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.469 18.779 3.835 1.00 0.00 H new ATOM 365 N SER A 25 -9.644 16.310 0.084 1.00 0.00 N ATOM 366 CA SER A 25 -10.023 14.938 -0.205 1.00 0.00 C ATOM 367 C SER A 25 -8.982 13.976 0.369 1.00 0.00 C ATOM 368 O SER A 25 -9.263 12.793 0.561 1.00 0.00 O ATOM 369 CB SER A 25 -10.179 14.716 -1.711 1.00 0.00 C ATOM 370 OG SER A 25 -10.982 15.724 -2.320 1.00 0.00 O ATOM 0 H SER A 25 -9.581 16.916 -0.734 1.00 0.00 H new ATOM 0 HA SER A 25 -10.987 14.742 0.265 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.195 14.705 -2.179 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.628 13.739 -1.889 1.00 0.00 H new ATOM 0 HG SER A 25 -11.056 15.547 -3.281 1.00 0.00 H new ATOM 375 N GLU A 26 -7.800 14.517 0.627 1.00 0.00 N ATOM 376 CA GLU A 26 -6.715 13.721 1.174 1.00 0.00 C ATOM 377 C GLU A 26 -7.137 13.096 2.506 1.00 0.00 C ATOM 378 O GLU A 26 -6.859 11.924 2.761 1.00 0.00 O ATOM 379 CB GLU A 26 -5.447 14.561 1.339 1.00 0.00 C ATOM 380 CG GLU A 26 -5.722 15.806 2.186 1.00 0.00 C ATOM 381 CD GLU A 26 -5.255 15.602 3.629 1.00 0.00 C ATOM 382 OE1 GLU A 26 -5.226 14.428 4.056 1.00 0.00 O ATOM 383 OE2 GLU A 26 -4.935 16.625 4.272 1.00 0.00 O ATOM 0 H GLU A 26 -7.570 15.498 0.467 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.489 12.918 0.473 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.668 13.961 1.809 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.073 14.858 0.359 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.210 16.665 1.753 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.789 16.030 2.173 1.00 0.00 H new ATOM 388 N VAL A 27 -7.800 13.904 3.319 1.00 0.00 N ATOM 389 CA VAL A 27 -8.261 13.445 4.618 1.00 0.00 C ATOM 390 C VAL A 27 -9.465 12.519 4.429 1.00 0.00 C ATOM 391 O VAL A 27 -9.614 11.533 5.149 1.00 0.00 O ATOM 392 CB VAL A 27 -8.565 14.643 5.520 1.00 0.00 C ATOM 393 CG1 VAL A 27 -9.973 15.183 5.259 1.00 0.00 C ATOM 394 CG2 VAL A 27 -8.382 14.280 6.995 1.00 0.00 C ATOM 0 H VAL A 27 -8.029 14.874 3.104 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.482 12.869 5.117 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.853 15.432 5.279 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.163 16.034 5.913 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.054 15.499 4.219 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.705 14.401 5.459 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.604 15.149 7.614 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.058 13.466 7.256 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.353 13.966 7.167 1.00 0.00 H new ATOM 404 N ALA A 28 -10.293 12.870 3.456 1.00 0.00 N ATOM 405 CA ALA A 28 -11.479 12.082 3.163 1.00 0.00 C ATOM 406 C ALA A 28 -11.062 10.660 2.785 1.00 0.00 C ATOM 407 O ALA A 28 -11.726 9.695 3.157 1.00 0.00 O ATOM 408 CB ALA A 28 -12.285 12.767 2.057 1.00 0.00 C ATOM 0 H ALA A 28 -10.167 13.689 2.861 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.121 12.014 4.041 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.175 12.177 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.582 13.762 2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -11.673 12.850 1.159 1.00 0.00 H new ATOM 414 N ILE A 29 -9.962 10.576 2.050 1.00 0.00 N ATOM 415 CA ILE A 29 -9.448 9.287 1.619 1.00 0.00 C ATOM 416 C ILE A 29 -8.698 8.628 2.778 1.00 0.00 C ATOM 417 O ILE A 29 -8.706 7.404 2.910 1.00 0.00 O ATOM 418 CB ILE A 29 -8.605 9.445 0.352 1.00 0.00 C ATOM 419 CG1 ILE A 29 -7.307 10.200 0.646 1.00 0.00 C ATOM 420 CG2 ILE A 29 -9.413 10.107 -0.766 1.00 0.00 C ATOM 421 CD1 ILE A 29 -6.306 10.038 -0.500 1.00 0.00 C ATOM 0 H ILE A 29 -9.413 11.379 1.743 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.267 8.620 1.350 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.326 8.451 0.002 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.524 11.257 0.797 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.868 9.829 1.572 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.790 10.207 -1.655 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.282 9.492 -1.000 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.743 11.094 -0.441 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.393 10.584 -0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.073 8.982 -0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.739 10.432 -1.419 1.00 0.00 H new ATOM 432 N SER A 30 -8.069 9.467 3.587 1.00 0.00 N ATOM 433 CA SER A 30 -7.316 8.980 4.731 1.00 0.00 C ATOM 434 C SER A 30 -8.201 8.081 5.596 1.00 0.00 C ATOM 435 O SER A 30 -7.776 7.005 6.016 1.00 0.00 O ATOM 436 CB SER A 30 -6.766 10.140 5.563 1.00 0.00 C ATOM 437 OG SER A 30 -6.260 9.703 6.821 1.00 0.00 O ATOM 0 H SER A 30 -8.065 10.481 3.474 1.00 0.00 H new ATOM 0 HA SER A 30 -6.470 8.400 4.361 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.973 10.640 5.007 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.554 10.875 5.725 1.00 0.00 H new ATOM 0 HG SER A 30 -6.065 10.481 7.383 1.00 0.00 H new ATOM 442 N GLU A 31 -9.415 8.552 5.835 1.00 0.00 N ATOM 443 CA GLU A 31 -10.364 7.804 6.641 1.00 0.00 C ATOM 444 C GLU A 31 -10.842 6.564 5.885 1.00 0.00 C ATOM 445 O GLU A 31 -11.023 5.501 6.478 1.00 0.00 O ATOM 446 CB GLU A 31 -11.546 8.683 7.055 1.00 0.00 C ATOM 447 CG GLU A 31 -12.791 7.836 7.325 1.00 0.00 C ATOM 448 CD GLU A 31 -12.531 6.819 8.438 1.00 0.00 C ATOM 449 OE1 GLU A 31 -12.047 7.255 9.505 1.00 0.00 O ATOM 450 OE2 GLU A 31 -12.822 5.628 8.197 1.00 0.00 O ATOM 0 H GLU A 31 -9.764 9.444 5.484 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.860 7.479 7.551 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -11.287 9.250 7.949 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.758 9.407 6.269 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.622 8.483 7.606 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.086 7.316 6.414 1.00 0.00 H new ATOM 455 N GLU A 32 -11.034 6.739 4.586 1.00 0.00 N ATOM 456 CA GLU A 32 -11.488 5.647 3.742 1.00 0.00 C ATOM 457 C GLU A 32 -10.382 4.601 3.587 1.00 0.00 C ATOM 458 O GLU A 32 -10.612 3.413 3.803 1.00 0.00 O ATOM 459 CB GLU A 32 -11.949 6.165 2.377 1.00 0.00 C ATOM 460 CG GLU A 32 -13.453 5.958 2.192 1.00 0.00 C ATOM 461 CD GLU A 32 -13.735 4.778 1.260 1.00 0.00 C ATOM 462 OE1 GLU A 32 -13.670 4.998 0.031 1.00 0.00 O ATOM 463 OE2 GLU A 32 -14.009 3.683 1.796 1.00 0.00 O ATOM 0 H GLU A 32 -10.883 7.621 4.097 1.00 0.00 H new ATOM 0 HA GLU A 32 -12.344 5.173 4.222 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.710 7.225 2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.407 5.647 1.586 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.921 5.781 3.160 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.900 6.864 1.783 1.00 0.00 H new ATOM 468 N LEU A 33 -9.205 5.082 3.213 1.00 0.00 N ATOM 469 CA LEU A 33 -8.064 4.203 3.027 1.00 0.00 C ATOM 470 C LEU A 33 -7.953 3.255 4.223 1.00 0.00 C ATOM 471 O LEU A 33 -7.560 2.100 4.071 1.00 0.00 O ATOM 472 CB LEU A 33 -6.795 5.020 2.771 1.00 0.00 C ATOM 473 CG LEU A 33 -5.530 4.534 3.481 1.00 0.00 C ATOM 474 CD1 LEU A 33 -4.273 5.047 2.775 1.00 0.00 C ATOM 475 CD2 LEU A 33 -5.551 4.917 4.962 1.00 0.00 C ATOM 0 H LEU A 33 -9.018 6.069 3.034 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.202 3.583 2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.604 5.031 1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.983 6.051 3.072 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.507 3.445 3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.388 4.687 3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.258 4.683 1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.276 6.137 2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.641 4.560 5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.610 6.001 5.057 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.418 4.463 5.443 1.00 0.00 H new ATOM 486 N VAL A 34 -8.308 3.780 5.387 1.00 0.00 N ATOM 487 CA VAL A 34 -8.254 2.996 6.609 1.00 0.00 C ATOM 488 C VAL A 34 -9.275 1.859 6.525 1.00 0.00 C ATOM 489 O VAL A 34 -9.000 0.740 6.958 1.00 0.00 O ATOM 490 CB VAL A 34 -8.468 3.903 7.823 1.00 0.00 C ATOM 491 CG1 VAL A 34 -8.325 3.115 9.127 1.00 0.00 C ATOM 492 CG2 VAL A 34 -7.509 5.094 7.793 1.00 0.00 C ATOM 0 H VAL A 34 -8.634 4.739 5.509 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.270 2.542 6.729 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.485 4.292 7.777 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.482 3.782 9.974 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.066 2.316 9.152 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.325 2.684 9.184 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.682 5.723 8.667 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.480 4.733 7.803 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.680 5.676 6.888 1.00 0.00 H new ATOM 502 N GLN A 35 -10.431 2.183 5.964 1.00 0.00 N ATOM 503 CA GLN A 35 -11.493 1.203 5.818 1.00 0.00 C ATOM 504 C GLN A 35 -11.104 0.150 4.778 1.00 0.00 C ATOM 505 O GLN A 35 -11.613 -0.968 4.802 1.00 0.00 O ATOM 506 CB GLN A 35 -12.814 1.879 5.447 1.00 0.00 C ATOM 507 CG GLN A 35 -13.666 2.138 6.692 1.00 0.00 C ATOM 508 CD GLN A 35 -13.924 0.840 7.460 1.00 0.00 C ATOM 509 OE1 GLN A 35 -13.231 0.498 8.404 1.00 0.00 O ATOM 510 NE2 GLN A 35 -14.958 0.138 7.005 1.00 0.00 N ATOM 0 H GLN A 35 -10.655 3.111 5.605 1.00 0.00 H new ATOM 0 HA GLN A 35 -11.635 0.703 6.776 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -12.614 2.821 4.937 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -13.366 1.249 4.749 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -13.161 2.854 7.340 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -14.615 2.587 6.400 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -15.497 0.481 6.210 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -15.212 -0.743 7.451 1.00 0.00 H new ATOM 517 N LYS A 36 -10.206 0.547 3.889 1.00 0.00 N ATOM 518 CA LYS A 36 -9.744 -0.348 2.842 1.00 0.00 C ATOM 519 C LYS A 36 -9.115 -1.589 3.479 1.00 0.00 C ATOM 520 O LYS A 36 -9.175 -2.679 2.913 1.00 0.00 O ATOM 521 CB LYS A 36 -8.809 0.389 1.880 1.00 0.00 C ATOM 522 CG LYS A 36 -9.479 1.648 1.324 1.00 0.00 C ATOM 523 CD LYS A 36 -10.737 1.293 0.528 1.00 0.00 C ATOM 524 CE LYS A 36 -10.731 1.978 -0.841 1.00 0.00 C ATOM 525 NZ LYS A 36 -12.105 2.364 -1.233 1.00 0.00 N ATOM 0 H LYS A 36 -9.786 1.476 3.872 1.00 0.00 H new ATOM 0 HA LYS A 36 -10.583 -0.690 2.236 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.889 0.660 2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.530 -0.272 1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.740 2.318 2.143 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.779 2.185 0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.796 0.212 0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -11.623 1.596 1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.094 2.862 -0.809 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.308 1.307 -1.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.137 2.540 -2.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.763 1.595 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.381 3.228 -0.724 1.00 0.00 H new ATOM 535 N TYR A 37 -8.527 -1.382 4.649 1.00 0.00 N ATOM 536 CA TYR A 37 -7.888 -2.470 5.369 1.00 0.00 C ATOM 537 C TYR A 37 -8.737 -3.741 5.307 1.00 0.00 C ATOM 538 O TYR A 37 -8.211 -4.849 5.399 1.00 0.00 O ATOM 539 CB TYR A 37 -7.785 -2.009 6.824 1.00 0.00 C ATOM 540 CG TYR A 37 -8.995 -2.385 7.683 1.00 0.00 C ATOM 541 CD1 TYR A 37 -10.209 -1.763 7.474 1.00 0.00 C ATOM 542 CD2 TYR A 37 -8.872 -3.346 8.665 1.00 0.00 C ATOM 543 CE1 TYR A 37 -11.348 -2.118 8.282 1.00 0.00 C ATOM 544 CE2 TYR A 37 -10.009 -3.700 9.473 1.00 0.00 C ATOM 545 CZ TYR A 37 -11.191 -3.068 9.242 1.00 0.00 C ATOM 546 OH TYR A 37 -12.266 -3.402 10.005 1.00 0.00 O ATOM 0 H TYR A 37 -8.480 -0.476 5.116 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.915 -2.700 4.934 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.888 -2.441 7.269 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.661 -0.926 6.843 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -10.305 -1.011 6.705 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.922 -3.833 8.828 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -12.304 -1.640 8.129 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.926 -4.450 10.245 1.00 0.00 H new ATOM 0 HH TYR A 37 -12.008 -4.094 10.649 1.00 0.00 H new ATOM 555 N SER A 38 -10.038 -3.539 5.152 1.00 0.00 N ATOM 556 CA SER A 38 -10.964 -4.655 5.078 1.00 0.00 C ATOM 557 C SER A 38 -10.583 -5.576 3.917 1.00 0.00 C ATOM 558 O SER A 38 -10.641 -6.798 4.044 1.00 0.00 O ATOM 559 CB SER A 38 -12.405 -4.165 4.915 1.00 0.00 C ATOM 560 OG SER A 38 -12.638 -3.613 3.623 1.00 0.00 O ATOM 0 H SER A 38 -10.472 -2.619 5.076 1.00 0.00 H new ATOM 0 HA SER A 38 -10.901 -5.213 6.012 1.00 0.00 H new ATOM 0 HB2 SER A 38 -13.091 -4.995 5.084 1.00 0.00 H new ATOM 0 HB3 SER A 38 -12.620 -3.413 5.675 1.00 0.00 H new ATOM 0 HG SER A 38 -12.409 -2.660 3.628 1.00 0.00 H new ATOM 565 N ASN A 39 -10.201 -4.953 2.811 1.00 0.00 N ATOM 566 CA ASN A 39 -9.811 -5.701 1.628 1.00 0.00 C ATOM 567 C ASN A 39 -8.405 -6.272 1.833 1.00 0.00 C ATOM 568 O ASN A 39 -8.082 -7.336 1.309 1.00 0.00 O ATOM 569 CB ASN A 39 -9.779 -4.800 0.392 1.00 0.00 C ATOM 570 CG ASN A 39 -11.121 -4.832 -0.343 1.00 0.00 C ATOM 571 OD1 ASN A 39 -12.170 -5.058 0.236 1.00 0.00 O ATOM 572 ND2 ASN A 39 -11.028 -4.595 -1.648 1.00 0.00 N ATOM 0 H ASN A 39 -10.153 -3.939 2.710 1.00 0.00 H new ATOM 0 HA ASN A 39 -10.541 -6.496 1.475 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -9.547 -3.777 0.689 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -8.984 -5.125 -0.279 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -11.867 -4.595 -2.227 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -10.117 -4.413 -2.070 1.00 0.00 H new ATOM 578 N SER A 40 -7.609 -5.538 2.595 1.00 0.00 N ATOM 579 CA SER A 40 -6.246 -5.957 2.875 1.00 0.00 C ATOM 580 C SER A 40 -6.251 -7.313 3.586 1.00 0.00 C ATOM 581 O SER A 40 -5.211 -7.958 3.708 1.00 0.00 O ATOM 582 CB SER A 40 -5.512 -4.917 3.723 1.00 0.00 C ATOM 583 OG SER A 40 -5.801 -5.059 5.112 1.00 0.00 O ATOM 0 H SER A 40 -7.881 -4.655 3.028 1.00 0.00 H new ATOM 0 HA SER A 40 -5.717 -6.052 1.927 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.438 -5.013 3.565 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.794 -3.917 3.394 1.00 0.00 H new ATOM 0 HG SER A 40 -5.080 -4.655 5.639 1.00 0.00 H new ATOM 588 N ALA A 41 -7.434 -7.705 4.036 1.00 0.00 N ATOM 589 CA ALA A 41 -7.588 -8.970 4.731 1.00 0.00 C ATOM 590 C ALA A 41 -7.126 -10.109 3.819 1.00 0.00 C ATOM 591 O ALA A 41 -6.414 -11.011 4.258 1.00 0.00 O ATOM 592 CB ALA A 41 -9.044 -9.135 5.176 1.00 0.00 C ATOM 0 H ALA A 41 -8.295 -7.168 3.932 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.968 -8.992 5.627 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.160 -10.085 5.698 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.315 -8.318 5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.695 -9.119 4.302 1.00 0.00 H new ATOM 598 N LEU A 42 -7.549 -10.029 2.565 1.00 0.00 N ATOM 599 CA LEU A 42 -7.186 -11.040 1.587 1.00 0.00 C ATOM 600 C LEU A 42 -5.728 -11.452 1.802 1.00 0.00 C ATOM 601 O LEU A 42 -5.447 -12.391 2.544 1.00 0.00 O ATOM 602 CB LEU A 42 -7.484 -10.546 0.170 1.00 0.00 C ATOM 603 CG LEU A 42 -8.962 -10.358 -0.177 1.00 0.00 C ATOM 604 CD1 LEU A 42 -9.860 -10.988 0.888 1.00 0.00 C ATOM 605 CD2 LEU A 42 -9.289 -8.880 -0.402 1.00 0.00 C ATOM 0 H LEU A 42 -8.140 -9.280 2.205 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.793 -11.935 1.721 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.973 -9.595 0.023 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.052 -11.253 -0.538 1.00 0.00 H new ATOM 0 HG LEU A 42 -9.161 -10.878 -1.114 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.905 -10.840 0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.650 -12.056 0.956 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.665 -10.518 1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -10.346 -8.774 -0.647 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.069 -8.317 0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.686 -8.495 -1.224 1.00 0.00 H new ATOM 616 N GLY A 43 -4.838 -10.726 1.138 1.00 0.00 N ATOM 617 CA GLY A 43 -3.417 -11.004 1.247 1.00 0.00 C ATOM 618 C GLY A 43 -2.635 -9.736 1.593 1.00 0.00 C ATOM 619 O GLY A 43 -1.406 -9.727 1.546 1.00 0.00 O ATOM 0 H GLY A 43 -5.075 -9.947 0.524 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.249 -11.760 2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.050 -11.416 0.307 1.00 0.00 H new ATOM 623 N HIS A 44 -3.380 -8.694 1.933 1.00 0.00 N ATOM 624 CA HIS A 44 -2.773 -7.422 2.286 1.00 0.00 C ATOM 625 C HIS A 44 -2.379 -6.670 1.013 1.00 0.00 C ATOM 626 O HIS A 44 -1.372 -6.991 0.384 1.00 0.00 O ATOM 627 CB HIS A 44 -1.594 -7.631 3.240 1.00 0.00 C ATOM 628 CG HIS A 44 -1.676 -6.809 4.504 1.00 0.00 C ATOM 629 ND1 HIS A 44 -0.762 -5.982 5.091 1.00 0.00 N flip ATOM 630 CD2 HIS A 44 -2.799 -6.787 5.313 1.00 0.00 C flip ATOM 631 CE1 HIS A 44 -1.299 -5.482 6.197 1.00 0.00 C flip ATOM 632 NE2 HIS A 44 -2.562 -5.979 6.337 1.00 0.00 N flip ATOM 0 H HIS A 44 -4.399 -8.705 1.971 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.495 -6.805 2.821 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.539 -8.686 3.508 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.669 -7.385 2.718 1.00 0.00 H new ATOM 0 HD1 HIS A 44 0.174 -5.782 4.739 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.713 -7.335 5.139 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.815 -4.794 6.875 1.00 0.00 H new ATOM 640 N VAL A 45 -3.195 -5.683 0.673 1.00 0.00 N ATOM 641 CA VAL A 45 -2.945 -4.883 -0.514 1.00 0.00 C ATOM 642 C VAL A 45 -3.295 -3.422 -0.222 1.00 0.00 C ATOM 643 O VAL A 45 -2.523 -2.519 -0.540 1.00 0.00 O ATOM 644 CB VAL A 45 -3.717 -5.455 -1.704 1.00 0.00 C ATOM 645 CG1 VAL A 45 -2.797 -6.277 -2.609 1.00 0.00 C ATOM 646 CG2 VAL A 45 -4.911 -6.288 -1.233 1.00 0.00 C ATOM 0 H VAL A 45 -4.029 -5.419 1.198 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.889 -4.918 -0.782 1.00 0.00 H new ATOM 0 HB VAL A 45 -4.102 -4.619 -2.288 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.370 -6.673 -3.448 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.995 -5.642 -2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.370 -7.103 -2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -5.443 -6.683 -2.098 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.558 -7.114 -0.616 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -5.584 -5.661 -0.649 1.00 0.00 H new ATOM 656 N ASN A 46 -4.460 -3.236 0.382 1.00 0.00 N ATOM 657 CA ASN A 46 -4.923 -1.900 0.721 1.00 0.00 C ATOM 658 C ASN A 46 -4.147 -1.391 1.937 1.00 0.00 C ATOM 659 O ASN A 46 -3.893 -0.193 2.058 1.00 0.00 O ATOM 660 CB ASN A 46 -6.410 -1.906 1.077 1.00 0.00 C ATOM 661 CG ASN A 46 -7.276 -1.881 -0.184 1.00 0.00 C ATOM 662 OD1 ASN A 46 -7.741 -3.073 -0.546 1.00 0.00 O flip ATOM 663 ND2 ASN A 46 -7.507 -0.847 -0.788 1.00 0.00 N flip ATOM 0 H ASN A 46 -5.097 -3.988 0.645 1.00 0.00 H new ATOM 0 HA ASN A 46 -4.763 -1.257 -0.145 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.643 -2.794 1.665 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.642 -1.042 1.699 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.118 0.036 -0.456 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.089 -0.865 -1.626 1.00 0.00 H new ATOM 669 N CYS A 47 -3.792 -2.325 2.807 1.00 0.00 N ATOM 670 CA CYS A 47 -3.051 -1.985 4.009 1.00 0.00 C ATOM 671 C CYS A 47 -1.781 -1.238 3.596 1.00 0.00 C ATOM 672 O CYS A 47 -1.294 -0.380 4.332 1.00 0.00 O ATOM 673 CB CYS A 47 -2.735 -3.225 4.849 1.00 0.00 C ATOM 674 SG CYS A 47 -3.903 -3.345 6.252 1.00 0.00 S ATOM 0 H CYS A 47 -4.004 -3.317 2.703 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.660 -1.342 4.644 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.803 -4.120 4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.712 -3.171 5.221 1.00 0.00 H new ATOM 0 HG CYS A 47 -3.766 -4.500 6.833 1.00 0.00 H new ATOM 679 N THR A 48 -1.282 -1.590 2.420 1.00 0.00 N ATOM 680 CA THR A 48 -0.078 -0.963 1.901 1.00 0.00 C ATOM 681 C THR A 48 -0.292 0.543 1.735 1.00 0.00 C ATOM 682 O THR A 48 0.633 1.330 1.936 1.00 0.00 O ATOM 683 CB THR A 48 0.299 -1.671 0.598 1.00 0.00 C ATOM 684 OG1 THR A 48 1.717 -1.547 0.533 1.00 0.00 O ATOM 685 CG2 THR A 48 -0.198 -0.922 -0.640 1.00 0.00 C ATOM 0 H THR A 48 -1.689 -2.301 1.812 1.00 0.00 H new ATOM 0 HA THR A 48 0.755 -1.067 2.597 1.00 0.00 H new ATOM 0 HB THR A 48 -0.113 -2.680 0.601 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.046 -1.981 -0.282 1.00 0.00 H new ATOM 0 HG21 THR A 48 0.096 -1.467 -1.537 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.284 -0.841 -0.604 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.240 0.076 -0.662 1.00 0.00 H new ATOM 693 N ILE A 49 -1.514 0.899 1.369 1.00 0.00 N ATOM 694 CA ILE A 49 -1.859 2.296 1.173 1.00 0.00 C ATOM 695 C ILE A 49 -2.024 2.973 2.536 1.00 0.00 C ATOM 696 O ILE A 49 -1.698 4.148 2.692 1.00 0.00 O ATOM 697 CB ILE A 49 -3.089 2.423 0.271 1.00 0.00 C ATOM 698 CG1 ILE A 49 -3.024 1.426 -0.888 1.00 0.00 C ATOM 699 CG2 ILE A 49 -3.264 3.862 -0.219 1.00 0.00 C ATOM 700 CD1 ILE A 49 -1.659 1.476 -1.578 1.00 0.00 C ATOM 0 H ILE A 49 -2.278 0.244 1.203 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.055 2.817 0.653 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.972 2.175 0.860 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.211 0.418 -0.517 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -3.809 1.651 -1.610 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -4.145 3.924 -0.858 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.389 4.525 0.637 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.383 4.163 -0.786 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.639 0.758 -2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.486 2.478 -1.969 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.879 1.227 -0.859 1.00 0.00 H new ATOM 711 N LYS A 50 -2.529 2.201 3.486 1.00 0.00 N ATOM 712 CA LYS A 50 -2.741 2.709 4.831 1.00 0.00 C ATOM 713 C LYS A 50 -1.436 3.313 5.355 1.00 0.00 C ATOM 714 O LYS A 50 -1.456 4.264 6.135 1.00 0.00 O ATOM 715 CB LYS A 50 -3.318 1.618 5.733 1.00 0.00 C ATOM 716 CG LYS A 50 -4.592 1.024 5.129 1.00 0.00 C ATOM 717 CD LYS A 50 -5.265 0.058 6.105 1.00 0.00 C ATOM 718 CE LYS A 50 -5.603 0.757 7.424 1.00 0.00 C ATOM 719 NZ LYS A 50 -4.709 0.288 8.505 1.00 0.00 N ATOM 0 H LYS A 50 -2.798 1.226 3.351 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.483 3.508 4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -2.578 0.831 5.876 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -3.537 2.033 6.717 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.284 1.826 4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.350 0.501 4.204 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.175 -0.341 5.657 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.606 -0.789 6.297 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.505 1.836 7.306 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.641 0.559 7.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.953 0.773 9.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.823 -0.738 8.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.722 0.499 8.255 1.00 0.00 H new ATOM 729 N GLU A 51 -0.331 2.736 4.903 1.00 0.00 N ATOM 730 CA GLU A 51 0.980 3.205 5.316 1.00 0.00 C ATOM 731 C GLU A 51 1.111 4.708 5.059 1.00 0.00 C ATOM 732 O GLU A 51 1.775 5.415 5.816 1.00 0.00 O ATOM 733 CB GLU A 51 2.090 2.428 4.605 1.00 0.00 C ATOM 734 CG GLU A 51 2.435 3.072 3.261 1.00 0.00 C ATOM 735 CD GLU A 51 3.439 2.217 2.484 1.00 0.00 C ATOM 736 OE1 GLU A 51 4.495 1.906 3.075 1.00 0.00 O ATOM 737 OE2 GLU A 51 3.126 1.894 1.317 1.00 0.00 O ATOM 0 H GLU A 51 -0.318 1.948 4.255 1.00 0.00 H new ATOM 0 HA GLU A 51 1.087 3.028 6.386 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.978 2.396 5.236 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.774 1.397 4.448 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.527 3.199 2.671 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.850 4.066 3.426 1.00 0.00 H new ATOM 742 N LEU A 52 0.469 5.151 3.988 1.00 0.00 N ATOM 743 CA LEU A 52 0.505 6.557 3.623 1.00 0.00 C ATOM 744 C LEU A 52 -0.073 7.393 4.766 1.00 0.00 C ATOM 745 O LEU A 52 0.537 8.373 5.193 1.00 0.00 O ATOM 746 CB LEU A 52 -0.197 6.780 2.282 1.00 0.00 C ATOM 747 CG LEU A 52 0.621 6.446 1.032 1.00 0.00 C ATOM 748 CD1 LEU A 52 1.918 7.256 0.995 1.00 0.00 C ATOM 749 CD2 LEU A 52 0.881 4.942 0.934 1.00 0.00 C ATOM 0 H LEU A 52 -0.079 4.561 3.361 1.00 0.00 H new ATOM 0 HA LEU A 52 1.534 6.886 3.477 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.107 6.181 2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -0.502 7.825 2.224 1.00 0.00 H new ATOM 0 HG LEU A 52 0.039 6.730 0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.481 7.000 0.097 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.682 8.320 0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.516 7.025 1.876 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.464 4.731 0.037 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.434 4.610 1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.070 4.411 0.882 1.00 0.00 H new ATOM 760 N ARG A 53 -1.242 6.975 5.230 1.00 0.00 N ATOM 761 CA ARG A 53 -1.908 7.672 6.316 1.00 0.00 C ATOM 762 C ARG A 53 -1.155 7.455 7.630 1.00 0.00 C ATOM 763 O ARG A 53 -0.969 8.390 8.405 1.00 0.00 O ATOM 764 CB ARG A 53 -3.351 7.190 6.477 1.00 0.00 C ATOM 765 CG ARG A 53 -4.196 7.572 5.261 1.00 0.00 C ATOM 766 CD ARG A 53 -3.928 9.019 4.840 1.00 0.00 C ATOM 767 NE ARG A 53 -3.897 9.895 6.032 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.599 11.201 5.996 1.00 0.00 C ATOM 769 NH1 ARG A 53 -3.306 11.790 4.828 1.00 0.00 N ATOM 770 NH2 ARG A 53 -3.595 11.919 7.127 1.00 0.00 N ATOM 0 H ARG A 53 -1.744 6.162 4.873 1.00 0.00 H new ATOM 0 HA ARG A 53 -1.917 8.734 6.071 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.364 6.108 6.608 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -3.785 7.625 7.377 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.971 6.901 4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -5.253 7.447 5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.979 9.082 4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.703 9.356 4.151 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.116 9.479 6.937 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.310 11.244 3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.079 12.784 4.801 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -3.819 11.472 8.016 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.368 12.913 7.099 1.00 0.00 H new ATOM 781 N ARG A 54 -0.741 6.213 7.838 1.00 0.00 N ATOM 782 CA ARG A 54 -0.012 5.859 9.045 1.00 0.00 C ATOM 783 C ARG A 54 -0.635 6.546 10.261 1.00 0.00 C ATOM 784 O ARG A 54 -1.488 5.970 10.935 1.00 0.00 O ATOM 785 CB ARG A 54 1.459 6.265 8.937 1.00 0.00 C ATOM 786 CG ARG A 54 2.368 5.198 9.552 1.00 0.00 C ATOM 787 CD ARG A 54 3.401 4.705 8.536 1.00 0.00 C ATOM 788 NE ARG A 54 4.730 4.597 9.177 1.00 0.00 N ATOM 789 CZ ARG A 54 5.890 4.581 8.506 1.00 0.00 C ATOM 790 NH1 ARG A 54 5.891 4.666 7.168 1.00 0.00 N ATOM 791 NH2 ARG A 54 7.048 4.479 9.172 1.00 0.00 N ATOM 0 H ARG A 54 -0.896 5.440 7.191 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.072 4.777 9.164 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.723 6.414 7.890 1.00 0.00 H new ATOM 0 HB3 ARG A 54 1.615 7.217 9.444 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.877 5.608 10.424 1.00 0.00 H new ATOM 0 HG3 ARG A 54 1.766 4.359 9.900 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.099 3.735 8.140 1.00 0.00 H new ATOM 0 HD3 ARG A 54 3.450 5.393 7.692 1.00 0.00 H new ATOM 0 HE ARG A 54 4.766 4.530 10.194 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.009 4.743 6.661 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.774 4.654 6.657 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.047 4.413 10.190 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.931 4.467 8.661 1.00 0.00 H new