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 Set 1.1: A 39 ASN : amide:sc= -0.327 K(o=-7,f=-9!) USER MOD Set 1.2: A 46 ASN : amide:sc= -6.71! C(o=-7!,f=-7.3!) 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 180:sc= -1.2 USER MOD Single : A 35 GLN : amide:sc= -0.701 K(o=-0.7,f=-1.6!) 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 55:sc= 0.46 USER MOD Single : A 40 SER OG : rot -89:sc= -0.0587 USER MOD Single : A 44 HIS : no HE2:sc= -6.77! C(o=-6.8!,f=-5.5!) USER MOD Single : A 47 CYS SG : rot 180:sc= -1.57 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 -8.638 27.472 -3.443 1.00 0.00 N ATOM 254 CA PRO A 18 -8.891 26.912 -4.761 1.00 0.00 C ATOM 255 C PRO A 18 -8.661 25.399 -4.766 1.00 0.00 C ATOM 256 O PRO A 18 -9.536 24.633 -4.367 1.00 0.00 O ATOM 257 CB PRO A 18 -7.951 27.660 -5.692 1.00 0.00 C ATOM 258 CG PRO A 18 -6.884 28.276 -4.802 1.00 0.00 C ATOM 259 CD PRO A 18 -7.374 28.199 -3.365 1.00 0.00 C ATOM 0 HA PRO A 18 -9.926 27.034 -5.080 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.507 26.985 -6.423 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.485 28.429 -6.251 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.940 27.742 -4.913 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.700 29.312 -5.088 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.657 27.679 -2.729 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.514 29.193 -2.941 1.00 0.00 H new ATOM 264 N PHE A 19 -7.478 25.015 -5.225 1.00 0.00 N ATOM 265 CA PHE A 19 -7.123 23.607 -5.288 1.00 0.00 C ATOM 266 C PHE A 19 -6.836 23.051 -3.892 1.00 0.00 C ATOM 267 O PHE A 19 -7.145 21.895 -3.604 1.00 0.00 O ATOM 268 CB PHE A 19 -5.852 23.505 -6.134 1.00 0.00 C ATOM 269 CG PHE A 19 -6.108 23.143 -7.599 1.00 0.00 C ATOM 270 CD1 PHE A 19 -6.784 22.004 -7.909 1.00 0.00 C ATOM 271 CD2 PHE A 19 -5.661 23.960 -8.590 1.00 0.00 C ATOM 272 CE1 PHE A 19 -7.022 21.667 -9.268 1.00 0.00 C ATOM 273 CE2 PHE A 19 -5.899 23.623 -9.949 1.00 0.00 C ATOM 274 CZ PHE A 19 -6.573 22.484 -10.259 1.00 0.00 C ATOM 0 H PHE A 19 -6.755 25.653 -5.556 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.946 23.034 -5.716 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.323 24.457 -6.093 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.194 22.755 -5.694 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -7.140 21.356 -7.122 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.125 24.865 -8.344 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -7.559 20.763 -9.515 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.544 24.272 -10.736 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.752 22.227 -11.293 1.00 0.00 H new ATOM 283 N ARG A 20 -6.249 23.899 -3.060 1.00 0.00 N ATOM 284 CA ARG A 20 -5.918 23.506 -1.701 1.00 0.00 C ATOM 285 C ARG A 20 -7.182 23.088 -0.946 1.00 0.00 C ATOM 286 O ARG A 20 -7.173 22.099 -0.215 1.00 0.00 O ATOM 287 CB ARG A 20 -5.237 24.650 -0.947 1.00 0.00 C ATOM 288 CG ARG A 20 -3.931 25.059 -1.634 1.00 0.00 C ATOM 289 CD ARG A 20 -4.204 25.956 -2.842 1.00 0.00 C ATOM 290 NE ARG A 20 -3.146 26.984 -2.959 1.00 0.00 N ATOM 291 CZ ARG A 20 -1.975 26.788 -3.580 1.00 0.00 C ATOM 292 NH1 ARG A 20 -1.705 25.602 -4.143 1.00 0.00 N ATOM 293 NH2 ARG A 20 -1.073 27.778 -3.637 1.00 0.00 N ATOM 0 H ARG A 20 -5.994 24.857 -3.301 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.229 22.663 -1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.909 25.507 -0.895 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.032 24.343 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.292 25.584 -0.924 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.389 24.168 -1.953 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.241 25.355 -3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.178 26.435 -2.737 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.319 27.898 -2.541 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.391 24.848 -4.099 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.814 25.453 -4.616 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.278 28.680 -3.208 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.181 27.629 -4.110 1.00 0.00 H new ATOM 304 N ALA A 21 -8.237 23.862 -1.150 1.00 0.00 N ATOM 305 CA ALA A 21 -9.505 23.584 -0.498 1.00 0.00 C ATOM 306 C ALA A 21 -9.963 22.171 -0.863 1.00 0.00 C ATOM 307 O ALA A 21 -10.470 21.440 -0.014 1.00 0.00 O ATOM 308 CB ALA A 21 -10.528 24.651 -0.896 1.00 0.00 C ATOM 0 H ALA A 21 -8.240 24.681 -1.757 1.00 0.00 H new ATOM 0 HA ALA A 21 -9.397 23.625 0.586 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.480 24.443 -0.407 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.169 25.633 -0.588 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -10.665 24.638 -1.977 1.00 0.00 H new ATOM 314 N TYR A 22 -9.770 21.830 -2.128 1.00 0.00 N ATOM 315 CA TYR A 22 -10.156 20.518 -2.617 1.00 0.00 C ATOM 316 C TYR A 22 -9.144 19.453 -2.189 1.00 0.00 C ATOM 317 O TYR A 22 -9.516 18.314 -1.906 1.00 0.00 O ATOM 318 CB TYR A 22 -10.158 20.618 -4.143 1.00 0.00 C ATOM 319 CG TYR A 22 -9.606 19.378 -4.850 1.00 0.00 C ATOM 320 CD1 TYR A 22 -8.242 19.170 -4.913 1.00 0.00 C ATOM 321 CD2 TYR A 22 -10.470 18.469 -5.424 1.00 0.00 C ATOM 322 CE1 TYR A 22 -7.723 18.004 -5.577 1.00 0.00 C ATOM 323 CE2 TYR A 22 -9.951 17.303 -6.089 1.00 0.00 C ATOM 324 CZ TYR A 22 -8.603 17.127 -6.133 1.00 0.00 C ATOM 325 OH TYR A 22 -8.112 16.025 -6.761 1.00 0.00 O ATOM 0 H TYR A 22 -9.351 22.440 -2.830 1.00 0.00 H new ATOM 0 HA TYR A 22 -11.128 20.232 -2.216 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -11.178 20.794 -4.484 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.569 21.485 -4.441 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.565 19.882 -4.464 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -11.536 18.632 -5.374 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.659 17.828 -5.633 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.617 16.584 -6.543 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.855 15.489 -7.109 1.00 0.00 H new ATOM 334 N LEU A 23 -7.883 19.861 -2.156 1.00 0.00 N ATOM 335 CA LEU A 23 -6.815 18.956 -1.766 1.00 0.00 C ATOM 336 C LEU A 23 -7.144 18.339 -0.406 1.00 0.00 C ATOM 337 O LEU A 23 -6.992 17.133 -0.214 1.00 0.00 O ATOM 338 CB LEU A 23 -5.465 19.674 -1.805 1.00 0.00 C ATOM 339 CG LEU A 23 -4.416 19.185 -0.804 1.00 0.00 C ATOM 340 CD1 LEU A 23 -3.004 19.539 -1.273 1.00 0.00 C ATOM 341 CD2 LEU A 23 -4.705 19.722 0.599 1.00 0.00 C ATOM 0 H LEU A 23 -7.578 20.805 -2.393 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.734 18.134 -2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.053 19.577 -2.809 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.636 20.737 -1.632 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.475 18.098 -0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.278 19.180 -0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.812 19.069 -2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.914 20.621 -1.373 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.945 19.360 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.690 20.812 0.582 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.686 19.378 0.925 1.00 0.00 H new ATOM 352 N GLU A 24 -7.589 19.193 0.504 1.00 0.00 N ATOM 353 CA GLU A 24 -7.942 18.747 1.840 1.00 0.00 C ATOM 354 C GLU A 24 -8.917 17.570 1.768 1.00 0.00 C ATOM 355 O GLU A 24 -8.959 16.736 2.671 1.00 0.00 O ATOM 356 CB GLU A 24 -8.528 19.894 2.666 1.00 0.00 C ATOM 357 CG GLU A 24 -8.171 19.744 4.146 1.00 0.00 C ATOM 358 CD GLU A 24 -7.587 21.043 4.704 1.00 0.00 C ATOM 359 OE1 GLU A 24 -7.834 22.094 4.072 1.00 0.00 O ATOM 360 OE2 GLU A 24 -6.906 20.957 5.748 1.00 0.00 O ATOM 0 H GLU A 24 -7.713 20.192 0.342 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.033 18.411 2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.150 20.846 2.292 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -9.612 19.913 2.550 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.061 19.469 4.712 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.451 18.935 4.270 1.00 0.00 H new ATOM 365 N SER A 25 -9.678 17.540 0.683 1.00 0.00 N ATOM 366 CA SER A 25 -10.651 16.479 0.480 1.00 0.00 C ATOM 367 C SER A 25 -9.962 15.115 0.564 1.00 0.00 C ATOM 368 O SER A 25 -10.619 14.096 0.770 1.00 0.00 O ATOM 369 CB SER A 25 -11.362 16.634 -0.865 1.00 0.00 C ATOM 370 OG SER A 25 -12.536 15.831 -0.944 1.00 0.00 O ATOM 0 H SER A 25 -9.640 18.233 -0.064 1.00 0.00 H new ATOM 0 HA SER A 25 -11.402 16.548 1.267 1.00 0.00 H new ATOM 0 HB2 SER A 25 -11.628 17.680 -1.016 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.680 16.359 -1.669 1.00 0.00 H new ATOM 0 HG SER A 25 -12.962 15.959 -1.817 1.00 0.00 H new ATOM 375 N GLU A 26 -8.647 15.140 0.399 1.00 0.00 N ATOM 376 CA GLU A 26 -7.864 13.919 0.452 1.00 0.00 C ATOM 377 C GLU A 26 -8.064 13.218 1.798 1.00 0.00 C ATOM 378 O GLU A 26 -7.937 11.998 1.892 1.00 0.00 O ATOM 379 CB GLU A 26 -6.382 14.207 0.199 1.00 0.00 C ATOM 380 CG GLU A 26 -5.853 15.258 1.176 1.00 0.00 C ATOM 381 CD GLU A 26 -4.996 14.613 2.266 1.00 0.00 C ATOM 382 OE1 GLU A 26 -4.407 13.551 1.970 1.00 0.00 O ATOM 383 OE2 GLU A 26 -4.948 15.196 3.371 1.00 0.00 O ATOM 0 H GLU A 26 -8.105 15.987 0.229 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.211 13.253 -0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.806 13.287 0.302 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.245 14.555 -0.825 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.263 15.998 0.635 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.689 15.789 1.632 1.00 0.00 H new ATOM 388 N VAL A 27 -8.374 14.020 2.806 1.00 0.00 N ATOM 389 CA VAL A 27 -8.593 13.492 4.142 1.00 0.00 C ATOM 390 C VAL A 27 -9.858 12.632 4.145 1.00 0.00 C ATOM 391 O VAL A 27 -9.928 11.629 4.852 1.00 0.00 O ATOM 392 CB VAL A 27 -8.646 14.638 5.155 1.00 0.00 C ATOM 393 CG1 VAL A 27 -7.315 15.390 5.205 1.00 0.00 C ATOM 394 CG2 VAL A 27 -9.802 15.591 4.844 1.00 0.00 C ATOM 0 H VAL A 27 -8.479 15.031 2.724 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.764 12.850 4.440 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.823 14.205 6.140 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.381 16.199 5.933 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.520 14.704 5.497 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.094 15.804 4.221 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.817 16.396 5.578 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.669 16.012 3.847 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.745 15.045 4.884 1.00 0.00 H new ATOM 404 N ALA A 28 -10.825 13.056 3.345 1.00 0.00 N ATOM 405 CA ALA A 28 -12.084 12.337 3.246 1.00 0.00 C ATOM 406 C ALA A 28 -11.811 10.901 2.792 1.00 0.00 C ATOM 407 O ALA A 28 -12.426 9.961 3.293 1.00 0.00 O ATOM 408 CB ALA A 28 -13.023 13.080 2.295 1.00 0.00 C ATOM 0 H ALA A 28 -10.762 13.889 2.759 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.576 12.288 4.217 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.967 12.541 2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.208 14.084 2.677 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -12.564 13.146 1.308 1.00 0.00 H new ATOM 414 N ILE A 29 -10.889 10.777 1.848 1.00 0.00 N ATOM 415 CA ILE A 29 -10.529 9.472 1.322 1.00 0.00 C ATOM 416 C ILE A 29 -9.576 8.779 2.298 1.00 0.00 C ATOM 417 O ILE A 29 -9.605 7.556 2.437 1.00 0.00 O ATOM 418 CB ILE A 29 -9.967 9.603 -0.095 1.00 0.00 C ATOM 419 CG1 ILE A 29 -8.608 10.306 -0.084 1.00 0.00 C ATOM 420 CG2 ILE A 29 -10.967 10.303 -1.018 1.00 0.00 C ATOM 421 CD1 ILE A 29 -7.800 9.957 -1.336 1.00 0.00 C ATOM 0 H ILE A 29 -10.381 11.559 1.434 1.00 0.00 H new ATOM 0 HA ILE A 29 -11.412 8.840 1.234 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.807 8.601 -0.493 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.753 11.385 -0.029 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.051 10.014 0.806 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.543 10.384 -2.019 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.890 9.725 -1.060 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.181 11.300 -0.633 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.839 10.470 -1.303 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.636 8.880 -1.375 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.349 10.272 -2.223 1.00 0.00 H new ATOM 432 N SER A 30 -8.755 9.588 2.950 1.00 0.00 N ATOM 433 CA SER A 30 -7.796 9.067 3.910 1.00 0.00 C ATOM 434 C SER A 30 -8.513 8.200 4.947 1.00 0.00 C ATOM 435 O SER A 30 -8.041 7.116 5.287 1.00 0.00 O ATOM 436 CB SER A 30 -7.036 10.202 4.601 1.00 0.00 C ATOM 437 OG SER A 30 -5.970 9.714 5.410 1.00 0.00 O ATOM 0 H SER A 30 -8.734 10.601 2.833 1.00 0.00 H new ATOM 0 HA SER A 30 -7.071 8.455 3.372 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.638 10.883 3.849 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.726 10.777 5.218 1.00 0.00 H new ATOM 0 HG SER A 30 -5.508 10.468 5.833 1.00 0.00 H new ATOM 442 N GLU A 31 -9.640 8.710 5.422 1.00 0.00 N ATOM 443 CA GLU A 31 -10.425 7.996 6.414 1.00 0.00 C ATOM 444 C GLU A 31 -11.066 6.754 5.789 1.00 0.00 C ATOM 445 O GLU A 31 -11.112 5.696 6.414 1.00 0.00 O ATOM 446 CB GLU A 31 -11.486 8.907 7.033 1.00 0.00 C ATOM 447 CG GLU A 31 -12.377 9.525 5.953 1.00 0.00 C ATOM 448 CD GLU A 31 -13.600 10.203 6.573 1.00 0.00 C ATOM 449 OE1 GLU A 31 -14.446 9.460 7.116 1.00 0.00 O ATOM 450 OE2 GLU A 31 -13.662 11.448 6.490 1.00 0.00 O ATOM 0 H GLU A 31 -10.028 9.610 5.138 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.758 7.674 7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.098 8.336 7.731 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.002 9.698 7.606 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.805 10.254 5.378 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.700 8.751 5.256 1.00 0.00 H new ATOM 455 N GLU A 32 -11.543 6.926 4.566 1.00 0.00 N ATOM 456 CA GLU A 32 -12.178 5.833 3.851 1.00 0.00 C ATOM 457 C GLU A 32 -11.139 4.783 3.453 1.00 0.00 C ATOM 458 O GLU A 32 -11.319 3.594 3.714 1.00 0.00 O ATOM 459 CB GLU A 32 -12.935 6.346 2.624 1.00 0.00 C ATOM 460 CG GLU A 32 -14.448 6.216 2.819 1.00 0.00 C ATOM 461 CD GLU A 32 -14.906 4.771 2.606 1.00 0.00 C ATOM 462 OE1 GLU A 32 -14.444 4.170 1.613 1.00 0.00 O ATOM 463 OE2 GLU A 32 -15.708 4.302 3.442 1.00 0.00 O ATOM 0 H GLU A 32 -11.503 7.806 4.052 1.00 0.00 H new ATOM 0 HA GLU A 32 -12.904 5.364 4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.676 7.389 2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -12.629 5.784 1.742 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -14.718 6.543 3.823 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -14.966 6.872 2.120 1.00 0.00 H new ATOM 468 N LEU A 33 -10.072 5.259 2.827 1.00 0.00 N ATOM 469 CA LEU A 33 -9.004 4.377 2.391 1.00 0.00 C ATOM 470 C LEU A 33 -8.628 3.433 3.535 1.00 0.00 C ATOM 471 O LEU A 33 -8.265 2.281 3.301 1.00 0.00 O ATOM 472 CB LEU A 33 -7.824 5.189 1.852 1.00 0.00 C ATOM 473 CG LEU A 33 -6.431 4.644 2.173 1.00 0.00 C ATOM 474 CD1 LEU A 33 -6.044 4.947 3.621 1.00 0.00 C ATOM 475 CD2 LEU A 33 -6.342 3.150 1.856 1.00 0.00 C ATOM 0 H LEU A 33 -9.925 6.245 2.612 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.340 3.755 1.561 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.923 5.261 0.769 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.896 6.202 2.247 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.709 5.153 1.534 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.050 4.549 3.823 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.042 6.025 3.779 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.764 4.483 4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.342 2.787 2.093 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.076 2.607 2.452 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.545 2.990 0.797 1.00 0.00 H new ATOM 486 N VAL A 34 -8.729 3.957 4.748 1.00 0.00 N ATOM 487 CA VAL A 34 -8.405 3.175 5.930 1.00 0.00 C ATOM 488 C VAL A 34 -9.298 1.934 5.976 1.00 0.00 C ATOM 489 O VAL A 34 -8.848 0.855 6.358 1.00 0.00 O ATOM 490 CB VAL A 34 -8.524 4.046 7.182 1.00 0.00 C ATOM 491 CG1 VAL A 34 -8.209 3.238 8.443 1.00 0.00 C ATOM 492 CG2 VAL A 34 -7.625 5.279 7.081 1.00 0.00 C ATOM 0 H VAL A 34 -9.030 4.913 4.938 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.372 2.829 5.889 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.556 4.391 7.254 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.301 3.880 9.319 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.910 2.407 8.527 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.192 2.850 8.382 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.729 5.880 7.984 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.587 4.965 6.972 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.917 5.872 6.214 1.00 0.00 H new ATOM 502 N GLN A 35 -10.548 2.130 5.582 1.00 0.00 N ATOM 503 CA GLN A 35 -11.509 1.039 5.574 1.00 0.00 C ATOM 504 C GLN A 35 -11.112 -0.011 4.534 1.00 0.00 C ATOM 505 O GLN A 35 -11.501 -1.172 4.640 1.00 0.00 O ATOM 506 CB GLN A 35 -12.925 1.558 5.316 1.00 0.00 C ATOM 507 CG GLN A 35 -13.705 1.697 6.625 1.00 0.00 C ATOM 508 CD GLN A 35 -15.144 2.146 6.361 1.00 0.00 C ATOM 509 OE1 GLN A 35 -15.401 3.111 5.659 1.00 0.00 O ATOM 510 NE2 GLN A 35 -16.064 1.396 6.960 1.00 0.00 N ATOM 0 H GLN A 35 -10.917 3.027 5.266 1.00 0.00 H new ATOM 0 HA GLN A 35 -11.503 0.568 6.557 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -12.876 2.524 4.813 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -13.450 0.876 4.646 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -13.709 0.744 7.153 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -13.208 2.419 7.274 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -15.780 0.602 7.534 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -17.054 1.614 6.845 1.00 0.00 H new ATOM 517 N LYS A 36 -10.342 0.437 3.552 1.00 0.00 N ATOM 518 CA LYS A 36 -9.889 -0.450 2.495 1.00 0.00 C ATOM 519 C LYS A 36 -8.929 -1.487 3.081 1.00 0.00 C ATOM 520 O LYS A 36 -8.858 -2.617 2.597 1.00 0.00 O ATOM 521 CB LYS A 36 -9.291 0.356 1.340 1.00 0.00 C ATOM 522 CG LYS A 36 -10.218 1.504 0.935 1.00 0.00 C ATOM 523 CD LYS A 36 -11.547 0.971 0.395 1.00 0.00 C ATOM 524 CE LYS A 36 -12.024 1.799 -0.800 1.00 0.00 C ATOM 525 NZ LYS A 36 -11.929 1.008 -2.048 1.00 0.00 N ATOM 0 H LYS A 36 -10.021 1.402 3.467 1.00 0.00 H new ATOM 0 HA LYS A 36 -10.731 -0.998 2.071 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.320 0.754 1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.121 -0.298 0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -10.403 2.148 1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.733 2.118 0.176 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.431 -0.071 0.097 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.300 0.995 1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -13.054 2.118 -0.642 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.421 2.703 -0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.256 1.584 -2.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.941 0.725 -2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.523 0.158 -1.967 1.00 0.00 H new ATOM 535 N TYR A 37 -8.214 -1.068 4.115 1.00 0.00 N ATOM 536 CA TYR A 37 -7.262 -1.947 4.772 1.00 0.00 C ATOM 537 C TYR A 37 -7.841 -3.353 4.944 1.00 0.00 C ATOM 538 O TYR A 37 -7.096 -4.327 5.046 1.00 0.00 O ATOM 539 CB TYR A 37 -7.012 -1.339 6.154 1.00 0.00 C ATOM 540 CG TYR A 37 -8.013 -1.785 7.221 1.00 0.00 C ATOM 541 CD1 TYR A 37 -9.365 -1.594 7.021 1.00 0.00 C ATOM 542 CD2 TYR A 37 -7.566 -2.378 8.384 1.00 0.00 C ATOM 543 CE1 TYR A 37 -10.308 -2.014 8.025 1.00 0.00 C ATOM 544 CE2 TYR A 37 -8.508 -2.798 9.388 1.00 0.00 C ATOM 545 CZ TYR A 37 -9.834 -2.595 9.158 1.00 0.00 C ATOM 546 OH TYR A 37 -10.724 -2.991 10.107 1.00 0.00 O ATOM 0 H TYR A 37 -8.275 -0.131 4.514 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.350 -2.035 4.182 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.007 -1.605 6.480 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.044 -0.253 6.073 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -9.716 -1.129 6.111 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.508 -2.527 8.541 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -11.369 -1.870 7.881 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -8.171 -3.263 10.302 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.242 -3.391 10.861 1.00 0.00 H new ATOM 555 N SER A 38 -9.165 -3.414 4.972 1.00 0.00 N ATOM 556 CA SER A 38 -9.852 -4.684 5.129 1.00 0.00 C ATOM 557 C SER A 38 -9.386 -5.668 4.054 1.00 0.00 C ATOM 558 O SER A 38 -9.224 -6.856 4.325 1.00 0.00 O ATOM 559 CB SER A 38 -11.370 -4.501 5.059 1.00 0.00 C ATOM 560 OG SER A 38 -11.959 -4.438 6.355 1.00 0.00 O ATOM 0 H SER A 38 -9.779 -2.604 4.889 1.00 0.00 H new ATOM 0 HA SER A 38 -9.606 -5.087 6.112 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.600 -3.587 4.511 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.810 -5.327 4.500 1.00 0.00 H new ATOM 0 HG SER A 38 -11.522 -3.735 6.879 1.00 0.00 H new ATOM 565 N ASN A 39 -9.184 -5.136 2.858 1.00 0.00 N ATOM 566 CA ASN A 39 -8.740 -5.952 1.740 1.00 0.00 C ATOM 567 C ASN A 39 -7.459 -6.690 2.132 1.00 0.00 C ATOM 568 O ASN A 39 -7.210 -7.801 1.664 1.00 0.00 O ATOM 569 CB ASN A 39 -8.434 -5.090 0.515 1.00 0.00 C ATOM 570 CG ASN A 39 -9.486 -5.295 -0.577 1.00 0.00 C ATOM 571 OD1 ASN A 39 -10.127 -6.329 -0.671 1.00 0.00 O ATOM 572 ND2 ASN A 39 -9.626 -4.256 -1.395 1.00 0.00 N ATOM 0 H ASN A 39 -9.320 -4.149 2.638 1.00 0.00 H new ATOM 0 HA ASN A 39 -9.538 -6.653 1.496 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.404 -4.039 0.804 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.447 -5.342 0.126 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -10.302 -4.295 -2.158 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.057 -3.420 -1.260 1.00 0.00 H new ATOM 578 N SER A 40 -6.680 -6.045 2.986 1.00 0.00 N ATOM 579 CA SER A 40 -5.429 -6.626 3.446 1.00 0.00 C ATOM 580 C SER A 40 -5.700 -7.951 4.162 1.00 0.00 C ATOM 581 O SER A 40 -4.777 -8.721 4.420 1.00 0.00 O ATOM 582 CB SER A 40 -4.683 -5.665 4.373 1.00 0.00 C ATOM 583 OG SER A 40 -4.841 -6.016 5.745 1.00 0.00 O ATOM 0 H SER A 40 -6.890 -5.125 3.373 1.00 0.00 H new ATOM 0 HA SER A 40 -4.798 -6.812 2.577 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.623 -5.665 4.118 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.049 -4.651 4.214 1.00 0.00 H new ATOM 0 HG SER A 40 -5.640 -5.577 6.105 1.00 0.00 H new ATOM 588 N ALA A 41 -6.971 -8.177 4.460 1.00 0.00 N ATOM 589 CA ALA A 41 -7.376 -9.395 5.141 1.00 0.00 C ATOM 590 C ALA A 41 -6.961 -10.605 4.301 1.00 0.00 C ATOM 591 O ALA A 41 -6.419 -11.575 4.828 1.00 0.00 O ATOM 592 CB ALA A 41 -8.882 -9.357 5.405 1.00 0.00 C ATOM 0 H ALA A 41 -7.734 -7.537 4.242 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.879 -9.478 6.107 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.185 -10.271 5.916 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.120 -8.496 6.030 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.416 -9.277 4.458 1.00 0.00 H new ATOM 598 N LEU A 42 -7.232 -10.507 3.007 1.00 0.00 N ATOM 599 CA LEU A 42 -6.894 -11.581 2.089 1.00 0.00 C ATOM 600 C LEU A 42 -5.499 -12.112 2.424 1.00 0.00 C ATOM 601 O LEU A 42 -5.361 -13.072 3.180 1.00 0.00 O ATOM 602 CB LEU A 42 -7.043 -11.114 0.640 1.00 0.00 C ATOM 603 CG LEU A 42 -8.458 -10.735 0.200 1.00 0.00 C ATOM 604 CD1 LEU A 42 -9.497 -11.225 1.211 1.00 0.00 C ATOM 605 CD2 LEU A 42 -8.569 -9.229 -0.051 1.00 0.00 C ATOM 0 H LEU A 42 -7.682 -9.701 2.573 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.588 -12.413 2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.394 -10.252 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.680 -11.906 -0.015 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.667 -11.236 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.494 -10.942 0.874 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.437 -12.310 1.297 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.301 -10.772 2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.585 -8.986 -0.363 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.332 -8.689 0.866 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.870 -8.938 -0.835 1.00 0.00 H new ATOM 616 N GLY A 43 -4.499 -11.464 1.844 1.00 0.00 N ATOM 617 CA GLY A 43 -3.120 -11.859 2.071 1.00 0.00 C ATOM 618 C GLY A 43 -2.262 -10.654 2.461 1.00 0.00 C ATOM 619 O GLY A 43 -1.038 -10.757 2.540 1.00 0.00 O ATOM 0 H GLY A 43 -4.617 -10.668 1.217 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.078 -12.610 2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.717 -12.320 1.169 1.00 0.00 H new ATOM 623 N HIS A 44 -2.936 -9.538 2.694 1.00 0.00 N ATOM 624 CA HIS A 44 -2.252 -8.314 3.074 1.00 0.00 C ATOM 625 C HIS A 44 -1.791 -7.573 1.819 1.00 0.00 C ATOM 626 O HIS A 44 -0.947 -8.070 1.073 1.00 0.00 O ATOM 627 CB HIS A 44 -1.103 -8.612 4.042 1.00 0.00 C ATOM 628 CG HIS A 44 0.262 -8.595 3.398 1.00 0.00 C ATOM 629 ND1 HIS A 44 1.103 -9.695 3.393 1.00 0.00 N ATOM 630 CD2 HIS A 44 0.924 -7.602 2.738 1.00 0.00 C ATOM 631 CE1 HIS A 44 2.217 -9.366 2.756 1.00 0.00 C ATOM 632 NE2 HIS A 44 2.105 -8.068 2.352 1.00 0.00 N ATOM 0 H HIS A 44 -3.950 -9.456 2.627 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.941 -7.659 3.608 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.122 -7.879 4.849 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.268 -9.590 4.495 1.00 0.00 H new ATOM 0 HD1 HIS A 44 0.899 -10.604 3.809 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.550 -6.605 2.560 1.00 0.00 H new ATOM 0 HE1 HIS A 44 3.065 -10.012 2.586 1.00 0.00 H new ATOM 640 N VAL A 45 -2.364 -6.395 1.622 1.00 0.00 N ATOM 641 CA VAL A 45 -2.022 -5.580 0.468 1.00 0.00 C ATOM 642 C VAL A 45 -2.497 -4.144 0.706 1.00 0.00 C ATOM 643 O VAL A 45 -1.693 -3.212 0.706 1.00 0.00 O ATOM 644 CB VAL A 45 -2.607 -6.199 -0.802 1.00 0.00 C ATOM 645 CG1 VAL A 45 -4.095 -6.510 -0.627 1.00 0.00 C ATOM 646 CG2 VAL A 45 -2.374 -5.292 -2.012 1.00 0.00 C ATOM 0 H VAL A 45 -3.063 -5.985 2.242 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.941 -5.548 0.330 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.089 -7.140 -0.985 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -4.485 -6.949 -1.545 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -4.225 -7.213 0.196 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -4.636 -5.590 -0.407 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.800 -5.756 -2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.852 -4.328 -1.841 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.304 -5.146 -2.156 1.00 0.00 H new ATOM 656 N ASN A 46 -3.800 -4.010 0.904 1.00 0.00 N ATOM 657 CA ASN A 46 -4.391 -2.705 1.141 1.00 0.00 C ATOM 658 C ASN A 46 -3.752 -2.079 2.383 1.00 0.00 C ATOM 659 O ASN A 46 -3.599 -0.861 2.461 1.00 0.00 O ATOM 660 CB ASN A 46 -5.896 -2.818 1.390 1.00 0.00 C ATOM 661 CG ASN A 46 -6.686 -2.523 0.113 1.00 0.00 C ATOM 662 OD1 ASN A 46 -7.367 -1.518 -0.009 1.00 0.00 O ATOM 663 ND2 ASN A 46 -6.558 -3.453 -0.830 1.00 0.00 N ATOM 0 H ASN A 46 -4.463 -4.785 0.905 1.00 0.00 H new ATOM 0 HA ASN A 46 -4.217 -2.091 0.257 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.135 -3.820 1.747 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.192 -2.121 2.174 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.046 -3.348 -1.719 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.972 -4.271 -0.663 1.00 0.00 H new ATOM 669 N CYS A 47 -3.397 -2.942 3.325 1.00 0.00 N ATOM 670 CA CYS A 47 -2.779 -2.489 4.559 1.00 0.00 C ATOM 671 C CYS A 47 -1.532 -1.677 4.202 1.00 0.00 C ATOM 672 O CYS A 47 -1.176 -0.736 4.911 1.00 0.00 O ATOM 673 CB CYS A 47 -2.451 -3.659 5.489 1.00 0.00 C ATOM 674 SG CYS A 47 -1.251 -4.781 4.683 1.00 0.00 S ATOM 0 H CYS A 47 -3.526 -3.952 3.258 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.477 -1.858 5.108 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.039 -3.285 6.426 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -3.362 -4.204 5.736 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.977 -5.770 5.482 1.00 0.00 H new ATOM 679 N THR A 48 -0.903 -2.069 3.104 1.00 0.00 N ATOM 680 CA THR A 48 0.296 -1.390 2.645 1.00 0.00 C ATOM 681 C THR A 48 -0.066 -0.056 1.988 1.00 0.00 C ATOM 682 O THR A 48 0.677 0.918 2.101 1.00 0.00 O ATOM 683 CB THR A 48 1.051 -2.340 1.715 1.00 0.00 C ATOM 684 OG1 THR A 48 2.189 -2.739 2.475 1.00 0.00 O ATOM 685 CG2 THR A 48 1.647 -1.622 0.501 1.00 0.00 C ATOM 0 H THR A 48 -1.202 -2.849 2.519 1.00 0.00 H new ATOM 0 HA THR A 48 0.952 -1.139 3.478 1.00 0.00 H new ATOM 0 HB THR A 48 0.377 -3.127 1.376 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.734 -3.359 1.947 1.00 0.00 H new ATOM 0 HG21 THR A 48 2.172 -2.342 -0.126 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.848 -1.155 -0.074 1.00 0.00 H new ATOM 0 HG23 THR A 48 2.346 -0.857 0.838 1.00 0.00 H new ATOM 693 N ILE A 49 -1.208 -0.054 1.316 1.00 0.00 N ATOM 694 CA ILE A 49 -1.677 1.144 0.641 1.00 0.00 C ATOM 695 C ILE A 49 -2.239 2.120 1.677 1.00 0.00 C ATOM 696 O ILE A 49 -1.905 3.305 1.663 1.00 0.00 O ATOM 697 CB ILE A 49 -2.671 0.781 -0.465 1.00 0.00 C ATOM 698 CG1 ILE A 49 -1.944 0.491 -1.780 1.00 0.00 C ATOM 699 CG2 ILE A 49 -3.734 1.870 -0.624 1.00 0.00 C ATOM 700 CD1 ILE A 49 -0.752 -0.439 -1.555 1.00 0.00 C ATOM 0 H ILE A 49 -1.822 -0.863 1.225 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.850 1.649 0.142 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.188 -0.133 -0.175 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -2.636 0.036 -2.489 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.601 1.426 -2.224 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -4.428 1.588 -1.416 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.280 1.985 0.313 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.253 2.813 -0.882 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.254 -0.628 -2.506 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.050 0.029 -0.865 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.101 -1.382 -1.134 1.00 0.00 H new ATOM 711 N LYS A 50 -3.082 1.589 2.548 1.00 0.00 N ATOM 712 CA LYS A 50 -3.693 2.398 3.588 1.00 0.00 C ATOM 713 C LYS A 50 -2.597 3.086 4.404 1.00 0.00 C ATOM 714 O LYS A 50 -2.786 4.201 4.889 1.00 0.00 O ATOM 715 CB LYS A 50 -4.650 1.553 4.433 1.00 0.00 C ATOM 716 CG LYS A 50 -3.888 0.490 5.225 1.00 0.00 C ATOM 717 CD LYS A 50 -3.164 1.112 6.422 1.00 0.00 C ATOM 718 CE LYS A 50 -3.567 0.421 7.726 1.00 0.00 C ATOM 719 NZ LYS A 50 -2.592 0.726 8.796 1.00 0.00 N ATOM 0 H LYS A 50 -3.357 0.607 2.555 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.304 3.185 3.147 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.201 2.197 5.118 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.385 1.073 3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.581 -0.276 5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.166 -0.005 4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.086 1.031 6.282 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -3.399 2.175 6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.561 0.751 8.027 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.622 -0.657 7.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.880 0.249 9.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.649 0.390 8.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.560 1.753 8.954 1.00 0.00 H new ATOM 729 N GLU A 51 -1.474 2.393 4.530 1.00 0.00 N ATOM 730 CA GLU A 51 -0.348 2.924 5.278 1.00 0.00 C ATOM 731 C GLU A 51 0.037 4.307 4.749 1.00 0.00 C ATOM 732 O GLU A 51 0.512 5.154 5.504 1.00 0.00 O ATOM 733 CB GLU A 51 0.844 1.966 5.226 1.00 0.00 C ATOM 734 CG GLU A 51 1.832 2.378 4.132 1.00 0.00 C ATOM 735 CD GLU A 51 2.773 1.224 3.781 1.00 0.00 C ATOM 736 OE1 GLU A 51 2.524 0.111 4.293 1.00 0.00 O ATOM 737 OE2 GLU A 51 3.723 1.481 3.010 1.00 0.00 O ATOM 0 H GLU A 51 -1.321 1.469 4.127 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.646 3.026 6.322 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.349 1.956 6.192 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.492 0.951 5.040 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.285 2.690 3.242 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.413 3.237 4.467 1.00 0.00 H new ATOM 742 N LEU A 52 -0.183 4.492 3.456 1.00 0.00 N ATOM 743 CA LEU A 52 0.135 5.759 2.817 1.00 0.00 C ATOM 744 C LEU A 52 -0.628 6.885 3.519 1.00 0.00 C ATOM 745 O LEU A 52 -0.029 7.864 3.958 1.00 0.00 O ATOM 746 CB LEU A 52 -0.130 5.681 1.312 1.00 0.00 C ATOM 747 CG LEU A 52 0.818 4.786 0.510 1.00 0.00 C ATOM 748 CD1 LEU A 52 0.222 4.448 -0.859 1.00 0.00 C ATOM 749 CD2 LEU A 52 2.204 5.424 0.390 1.00 0.00 C ATOM 0 H LEU A 52 -0.577 3.787 2.833 1.00 0.00 H new ATOM 0 HA LEU A 52 1.197 5.982 2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.149 5.325 1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -0.080 6.690 0.901 1.00 0.00 H new ATOM 0 HG LEU A 52 0.942 3.847 1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.914 3.811 -1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.724 3.924 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.051 5.368 -1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.858 4.768 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.119 6.386 -0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.623 5.574 1.385 1.00 0.00 H new ATOM 760 N ARG A 53 -1.938 6.706 3.602 1.00 0.00 N ATOM 761 CA ARG A 53 -2.788 7.694 4.242 1.00 0.00 C ATOM 762 C ARG A 53 -2.609 7.645 5.761 1.00 0.00 C ATOM 763 O ARG A 53 -2.565 8.683 6.418 1.00 0.00 O ATOM 764 CB ARG A 53 -4.261 7.458 3.901 1.00 0.00 C ATOM 765 CG ARG A 53 -4.427 7.052 2.436 1.00 0.00 C ATOM 766 CD ARG A 53 -3.625 7.975 1.517 1.00 0.00 C ATOM 767 NE ARG A 53 -4.299 8.095 0.206 1.00 0.00 N ATOM 768 CZ ARG A 53 -4.176 7.203 -0.787 1.00 0.00 C ATOM 769 NH1 ARG A 53 -3.403 6.121 -0.624 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.826 7.393 -1.944 1.00 0.00 N ATOM 0 H ARG A 53 -2.431 5.891 3.237 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.493 8.675 3.870 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.667 6.679 4.546 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.833 8.365 4.098 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.097 6.022 2.301 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -5.482 7.087 2.162 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.524 8.959 1.975 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.617 7.581 1.382 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.895 8.908 0.048 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.908 5.976 0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.310 5.442 -1.380 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.415 8.217 -2.069 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.732 6.714 -2.699 1.00 0.00 H new ATOM 781 N ARG A 54 -2.511 6.428 6.274 1.00 0.00 N ATOM 782 CA ARG A 54 -2.337 6.229 7.703 1.00 0.00 C ATOM 783 C ARG A 54 -2.318 4.735 8.033 1.00 0.00 C ATOM 784 O ARG A 54 -2.616 4.341 9.159 1.00 0.00 O ATOM 785 CB ARG A 54 -3.460 6.904 8.493 1.00 0.00 C ATOM 786 CG ARG A 54 -2.907 7.624 9.725 1.00 0.00 C ATOM 787 CD ARG A 54 -3.945 8.583 10.310 1.00 0.00 C ATOM 788 NE ARG A 54 -3.617 8.883 11.722 1.00 0.00 N ATOM 789 CZ ARG A 54 -3.848 8.044 12.742 1.00 0.00 C ATOM 790 NH1 ARG A 54 -4.409 6.849 12.512 1.00 0.00 N ATOM 791 NH2 ARG A 54 -3.517 8.401 13.990 1.00 0.00 N ATOM 0 H ARG A 54 -2.549 5.569 5.725 1.00 0.00 H new ATOM 0 HA ARG A 54 -1.386 6.679 7.987 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.981 7.617 7.854 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.192 6.158 8.801 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -2.617 6.892 10.479 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -2.007 8.177 9.455 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -3.968 9.505 9.729 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.939 8.140 10.245 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.188 9.784 11.932 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.660 6.578 11.561 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.585 6.210 13.288 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.090 9.311 14.164 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.692 7.763 14.766 1.00 0.00 H new