USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=8 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 44 HIS : no HD1:sc= -2.15! C(o=-2.5!,f=-3.1!) USER MOD Set 1.2: A 48 THR OG1 : rot -150:sc= -0.321 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 69:sc= -0.403 USER MOD Single : A 35 GLN : amide:sc= -0.271 X(o=-0.27,f=-0.26) 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= -0.384 K(o=-0.38,f=-1.9!) USER MOD Single : A 40 SER OG : rot -100:sc= -1.53 USER MOD Single : A 46 ASN : amide:sc= -8.7! C(o=-8.7!,f=-13!) USER MOD Single : A 47 CYS SG : rot -11:sc= 0.0425 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 253 N PRO A 18 -11.833 26.915 -5.325 1.00 0.00 N ATOM 254 CA PRO A 18 -10.711 26.709 -4.424 1.00 0.00 C ATOM 255 C PRO A 18 -10.010 25.381 -4.717 1.00 0.00 C ATOM 256 O PRO A 18 -10.665 24.360 -4.918 1.00 0.00 O ATOM 257 CB PRO A 18 -11.311 26.767 -3.029 1.00 0.00 C ATOM 258 CG PRO A 18 -12.804 26.541 -3.207 1.00 0.00 C ATOM 259 CD PRO A 18 -13.127 26.701 -4.684 1.00 0.00 C ATOM 0 HA PRO A 18 -9.934 27.464 -4.541 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.875 26.004 -2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -11.115 27.731 -2.560 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.083 25.546 -2.861 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.372 27.256 -2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.623 25.814 -5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -13.797 27.544 -4.854 1.00 0.00 H new ATOM 264 N PHE A 19 -8.686 25.438 -4.733 1.00 0.00 N ATOM 265 CA PHE A 19 -7.889 24.253 -4.999 1.00 0.00 C ATOM 266 C PHE A 19 -7.518 23.538 -3.697 1.00 0.00 C ATOM 267 O PHE A 19 -7.612 22.315 -3.608 1.00 0.00 O ATOM 268 CB PHE A 19 -6.609 24.721 -5.692 1.00 0.00 C ATOM 269 CG PHE A 19 -5.600 23.601 -5.959 1.00 0.00 C ATOM 270 CD1 PHE A 19 -5.842 22.686 -6.935 1.00 0.00 C ATOM 271 CD2 PHE A 19 -4.461 23.521 -5.220 1.00 0.00 C ATOM 272 CE1 PHE A 19 -4.907 21.647 -7.183 1.00 0.00 C ATOM 273 CE2 PHE A 19 -3.526 22.483 -5.468 1.00 0.00 C ATOM 274 CZ PHE A 19 -3.769 21.567 -6.445 1.00 0.00 C ATOM 0 H PHE A 19 -8.146 26.287 -4.566 1.00 0.00 H new ATOM 0 HA PHE A 19 -8.454 23.556 -5.617 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.872 25.192 -6.639 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.134 25.485 -5.077 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.746 22.750 -7.522 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.268 24.248 -4.444 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.100 20.920 -7.958 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.621 22.420 -4.881 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.057 20.777 -6.634 1.00 0.00 H new ATOM 283 N ARG A 20 -7.104 24.332 -2.721 1.00 0.00 N ATOM 284 CA ARG A 20 -6.719 23.791 -1.429 1.00 0.00 C ATOM 285 C ARG A 20 -7.889 23.033 -0.800 1.00 0.00 C ATOM 286 O ARG A 20 -7.685 22.057 -0.079 1.00 0.00 O ATOM 287 CB ARG A 20 -6.271 24.903 -0.478 1.00 0.00 C ATOM 288 CG ARG A 20 -7.470 25.715 0.019 1.00 0.00 C ATOM 289 CD ARG A 20 -7.993 26.646 -1.076 1.00 0.00 C ATOM 290 NE ARG A 20 -6.869 27.393 -1.686 1.00 0.00 N ATOM 291 CZ ARG A 20 -6.179 28.355 -1.059 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.494 28.696 0.199 1.00 0.00 N ATOM 293 NH2 ARG A 20 -5.175 28.979 -1.690 1.00 0.00 N ATOM 0 H ARG A 20 -7.027 25.346 -2.799 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.885 23.108 -1.591 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.743 24.469 0.372 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.568 25.561 -0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.264 25.040 0.337 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.181 26.301 0.892 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.512 26.067 -1.840 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.718 27.343 -0.656 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.604 27.161 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.259 28.223 0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.968 29.429 0.676 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.936 28.722 -2.648 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.650 29.711 -1.213 1.00 0.00 H new ATOM 304 N ALA A 21 -9.089 23.509 -1.096 1.00 0.00 N ATOM 305 CA ALA A 21 -10.293 22.888 -0.570 1.00 0.00 C ATOM 306 C ALA A 21 -10.345 21.427 -1.019 1.00 0.00 C ATOM 307 O ALA A 21 -10.821 20.565 -0.283 1.00 0.00 O ATOM 308 CB ALA A 21 -11.518 23.683 -1.024 1.00 0.00 C ATOM 0 H ALA A 21 -9.254 24.319 -1.694 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.286 22.897 0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.421 23.217 -0.629 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -11.446 24.706 -0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.562 23.694 -2.113 1.00 0.00 H new ATOM 314 N TYR A 22 -9.850 21.193 -2.226 1.00 0.00 N ATOM 315 CA TYR A 22 -9.835 19.852 -2.781 1.00 0.00 C ATOM 316 C TYR A 22 -8.728 19.007 -2.146 1.00 0.00 C ATOM 317 O TYR A 22 -8.903 17.809 -1.929 1.00 0.00 O ATOM 318 CB TYR A 22 -9.540 20.017 -4.274 1.00 0.00 C ATOM 319 CG TYR A 22 -8.580 18.967 -4.839 1.00 0.00 C ATOM 320 CD1 TYR A 22 -7.219 19.123 -4.682 1.00 0.00 C ATOM 321 CD2 TYR A 22 -9.078 17.866 -5.506 1.00 0.00 C ATOM 322 CE1 TYR A 22 -6.315 18.135 -5.214 1.00 0.00 C ATOM 323 CE2 TYR A 22 -8.174 16.879 -6.037 1.00 0.00 C ATOM 324 CZ TYR A 22 -6.838 17.062 -5.865 1.00 0.00 C ATOM 325 OH TYR A 22 -5.985 16.128 -6.367 1.00 0.00 O ATOM 0 H TYR A 22 -9.456 21.911 -2.835 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.784 19.349 -2.594 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -10.478 19.971 -4.826 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.119 21.008 -4.443 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.831 19.985 -4.160 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.144 17.745 -5.629 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.247 18.244 -5.098 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.549 16.012 -6.561 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.499 15.418 -6.805 1.00 0.00 H new ATOM 334 N LEU A 23 -7.612 19.665 -1.867 1.00 0.00 N ATOM 335 CA LEU A 23 -6.478 18.990 -1.260 1.00 0.00 C ATOM 336 C LEU A 23 -6.924 18.320 0.041 1.00 0.00 C ATOM 337 O LEU A 23 -6.616 17.154 0.280 1.00 0.00 O ATOM 338 CB LEU A 23 -5.309 19.961 -1.083 1.00 0.00 C ATOM 339 CG LEU A 23 -4.478 19.785 0.191 1.00 0.00 C ATOM 340 CD1 LEU A 23 -5.273 20.207 1.427 1.00 0.00 C ATOM 341 CD2 LEU A 23 -3.953 18.352 0.308 1.00 0.00 C ATOM 0 H LEU A 23 -7.469 20.658 -2.050 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.110 18.200 -1.915 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.646 19.861 -1.942 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.701 20.978 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.611 20.442 0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.660 20.072 2.318 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.556 21.256 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.171 19.595 1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.366 18.253 1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.793 17.658 0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.326 18.123 -0.553 1.00 0.00 H new ATOM 352 N GLU A 24 -7.643 19.087 0.848 1.00 0.00 N ATOM 353 CA GLU A 24 -8.135 18.582 2.119 1.00 0.00 C ATOM 354 C GLU A 24 -8.900 17.274 1.909 1.00 0.00 C ATOM 355 O GLU A 24 -8.964 16.438 2.810 1.00 0.00 O ATOM 356 CB GLU A 24 -9.009 19.623 2.820 1.00 0.00 C ATOM 357 CG GLU A 24 -8.739 19.640 4.327 1.00 0.00 C ATOM 358 CD GLU A 24 -8.304 21.033 4.790 1.00 0.00 C ATOM 359 OE1 GLU A 24 -7.280 21.514 4.257 1.00 0.00 O ATOM 360 OE2 GLU A 24 -9.006 21.585 5.665 1.00 0.00 O ATOM 0 H GLU A 24 -7.897 20.054 0.646 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.280 18.380 2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.813 20.610 2.401 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.061 19.402 2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.638 19.338 4.865 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.963 18.913 4.569 1.00 0.00 H new ATOM 365 N SER A 25 -9.461 17.138 0.717 1.00 0.00 N ATOM 366 CA SER A 25 -10.219 15.946 0.379 1.00 0.00 C ATOM 367 C SER A 25 -9.361 14.699 0.599 1.00 0.00 C ATOM 368 O SER A 25 -9.885 13.592 0.713 1.00 0.00 O ATOM 369 CB SER A 25 -10.715 16.000 -1.068 1.00 0.00 C ATOM 370 OG SER A 25 -11.859 15.175 -1.272 1.00 0.00 O ATOM 0 H SER A 25 -9.406 17.834 -0.027 1.00 0.00 H new ATOM 0 HA SER A 25 -11.090 15.899 1.032 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.960 17.030 -1.329 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.915 15.683 -1.737 1.00 0.00 H new ATOM 0 HG SER A 25 -12.145 15.238 -2.207 1.00 0.00 H new ATOM 375 N GLU A 26 -8.056 14.920 0.653 1.00 0.00 N ATOM 376 CA GLU A 26 -7.119 13.828 0.859 1.00 0.00 C ATOM 377 C GLU A 26 -7.436 13.096 2.164 1.00 0.00 C ATOM 378 O GLU A 26 -7.303 11.875 2.242 1.00 0.00 O ATOM 379 CB GLU A 26 -5.676 14.335 0.851 1.00 0.00 C ATOM 380 CG GLU A 26 -5.482 15.452 1.878 1.00 0.00 C ATOM 381 CD GLU A 26 -4.844 14.914 3.160 1.00 0.00 C ATOM 382 OE1 GLU A 26 -4.994 13.696 3.400 1.00 0.00 O ATOM 383 OE2 GLU A 26 -4.221 15.731 3.871 1.00 0.00 O ATOM 0 H GLU A 26 -7.625 15.839 0.558 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.226 13.123 0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.996 13.512 1.071 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.421 14.702 -0.143 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.852 16.234 1.455 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.444 15.908 2.110 1.00 0.00 H new ATOM 388 N VAL A 27 -7.849 13.871 3.156 1.00 0.00 N ATOM 389 CA VAL A 27 -8.185 13.311 4.453 1.00 0.00 C ATOM 390 C VAL A 27 -9.526 12.580 4.356 1.00 0.00 C ATOM 391 O VAL A 27 -9.721 11.546 4.992 1.00 0.00 O ATOM 392 CB VAL A 27 -8.180 14.412 5.516 1.00 0.00 C ATOM 393 CG1 VAL A 27 -6.935 15.292 5.387 1.00 0.00 C ATOM 394 CG2 VAL A 27 -9.455 15.252 5.441 1.00 0.00 C ATOM 0 H VAL A 27 -7.958 14.883 3.087 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.437 12.579 4.758 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.152 13.933 6.495 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.956 16.066 6.154 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.042 14.680 5.514 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.919 15.758 4.402 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.426 16.027 6.207 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.527 15.716 4.458 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.322 14.612 5.605 1.00 0.00 H new ATOM 404 N ALA A 28 -10.416 13.148 3.556 1.00 0.00 N ATOM 405 CA ALA A 28 -11.734 12.562 3.367 1.00 0.00 C ATOM 406 C ALA A 28 -11.582 11.143 2.818 1.00 0.00 C ATOM 407 O ALA A 28 -12.338 10.246 3.189 1.00 0.00 O ATOM 408 CB ALA A 28 -12.563 13.460 2.446 1.00 0.00 C ATOM 0 H ALA A 28 -10.252 14.007 3.031 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.264 12.492 4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.551 13.022 2.304 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.665 14.447 2.896 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -12.064 13.551 1.481 1.00 0.00 H new ATOM 414 N ILE A 29 -10.601 10.983 1.942 1.00 0.00 N ATOM 415 CA ILE A 29 -10.342 9.687 1.338 1.00 0.00 C ATOM 416 C ILE A 29 -9.558 8.818 2.322 1.00 0.00 C ATOM 417 O ILE A 29 -9.735 7.601 2.358 1.00 0.00 O ATOM 418 CB ILE A 29 -9.652 9.857 -0.019 1.00 0.00 C ATOM 419 CG1 ILE A 29 -8.282 10.517 0.144 1.00 0.00 C ATOM 420 CG2 ILE A 29 -10.545 10.622 -0.996 1.00 0.00 C ATOM 421 CD1 ILE A 29 -7.459 10.397 -1.142 1.00 0.00 C ATOM 0 H ILE A 29 -9.976 11.729 1.636 1.00 0.00 H new ATOM 0 HA ILE A 29 -11.278 9.169 1.131 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.485 8.868 -0.445 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.409 11.568 0.402 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.745 10.049 0.969 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.031 10.729 -1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.476 10.074 -1.144 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.766 11.609 -0.590 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.489 10.874 -0.999 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.313 9.344 -1.384 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.988 10.887 -1.959 1.00 0.00 H new ATOM 432 N SER A 30 -8.707 9.476 3.096 1.00 0.00 N ATOM 433 CA SER A 30 -7.895 8.778 4.078 1.00 0.00 C ATOM 434 C SER A 30 -8.789 7.941 4.996 1.00 0.00 C ATOM 435 O SER A 30 -8.433 6.821 5.361 1.00 0.00 O ATOM 436 CB SER A 30 -7.062 9.762 4.902 1.00 0.00 C ATOM 437 OG SER A 30 -5.941 10.253 4.172 1.00 0.00 O ATOM 0 H SER A 30 -8.562 10.485 3.063 1.00 0.00 H new ATOM 0 HA SER A 30 -7.209 8.117 3.548 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.689 10.599 5.210 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.716 9.271 5.812 1.00 0.00 H new ATOM 0 HG SER A 30 -6.252 10.828 3.442 1.00 0.00 H new ATOM 442 N GLU A 31 -9.932 8.516 5.342 1.00 0.00 N ATOM 443 CA GLU A 31 -10.878 7.837 6.210 1.00 0.00 C ATOM 444 C GLU A 31 -11.446 6.601 5.512 1.00 0.00 C ATOM 445 O GLU A 31 -11.482 5.516 6.092 1.00 0.00 O ATOM 446 CB GLU A 31 -11.998 8.783 6.647 1.00 0.00 C ATOM 447 CG GLU A 31 -13.279 8.009 6.962 1.00 0.00 C ATOM 448 CD GLU A 31 -14.339 8.927 7.572 1.00 0.00 C ATOM 449 OE1 GLU A 31 -13.959 9.722 8.459 1.00 0.00 O ATOM 450 OE2 GLU A 31 -15.506 8.813 7.138 1.00 0.00 O ATOM 0 H GLU A 31 -10.224 9.444 5.037 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.350 7.513 7.107 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -11.682 9.344 7.527 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.193 9.510 5.859 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.667 7.555 6.050 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.056 7.196 7.653 1.00 0.00 H new ATOM 455 N GLU A 32 -11.878 6.804 4.275 1.00 0.00 N ATOM 456 CA GLU A 32 -12.442 5.719 3.492 1.00 0.00 C ATOM 457 C GLU A 32 -11.351 4.721 3.102 1.00 0.00 C ATOM 458 O GLU A 32 -11.590 3.516 3.067 1.00 0.00 O ATOM 459 CB GLU A 32 -13.162 6.255 2.252 1.00 0.00 C ATOM 460 CG GLU A 32 -14.680 6.160 2.417 1.00 0.00 C ATOM 461 CD GLU A 32 -15.218 4.867 1.801 1.00 0.00 C ATOM 462 OE1 GLU A 32 -14.672 4.468 0.750 1.00 0.00 O ATOM 463 OE2 GLU A 32 -16.164 4.306 2.395 1.00 0.00 O ATOM 0 H GLU A 32 -11.848 7.704 3.797 1.00 0.00 H new ATOM 0 HA GLU A 32 -13.179 5.200 4.105 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.875 7.293 2.080 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -12.852 5.689 1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -14.937 6.197 3.475 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -15.156 7.018 1.943 1.00 0.00 H new ATOM 468 N LEU A 33 -10.173 5.261 2.819 1.00 0.00 N ATOM 469 CA LEU A 33 -9.044 4.433 2.434 1.00 0.00 C ATOM 470 C LEU A 33 -8.708 3.472 3.577 1.00 0.00 C ATOM 471 O LEU A 33 -8.424 2.298 3.342 1.00 0.00 O ATOM 472 CB LEU A 33 -7.864 5.304 1.997 1.00 0.00 C ATOM 473 CG LEU A 33 -6.471 4.747 2.295 1.00 0.00 C ATOM 474 CD1 LEU A 33 -6.039 5.086 3.722 1.00 0.00 C ATOM 475 CD2 LEU A 33 -6.412 3.242 2.021 1.00 0.00 C ATOM 0 H LEU A 33 -9.978 6.262 2.849 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.298 3.823 1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.943 5.475 0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.956 6.276 2.482 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.761 5.226 1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.045 4.678 3.908 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.017 6.168 3.848 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.747 4.653 4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.411 2.871 2.241 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.136 2.728 2.653 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.647 3.053 0.973 1.00 0.00 H new ATOM 486 N VAL A 34 -8.752 4.006 4.788 1.00 0.00 N ATOM 487 CA VAL A 34 -8.455 3.211 5.968 1.00 0.00 C ATOM 488 C VAL A 34 -9.386 1.997 6.006 1.00 0.00 C ATOM 489 O VAL A 34 -8.972 0.905 6.392 1.00 0.00 O ATOM 490 CB VAL A 34 -8.555 4.080 7.224 1.00 0.00 C ATOM 491 CG1 VAL A 34 -8.376 3.238 8.488 1.00 0.00 C ATOM 492 CG2 VAL A 34 -7.540 5.224 7.179 1.00 0.00 C ATOM 0 H VAL A 34 -8.989 4.980 4.978 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.432 2.837 5.929 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.553 4.517 7.252 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.451 3.879 9.366 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.152 2.474 8.529 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.397 2.760 8.471 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.631 5.827 8.082 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.532 4.814 7.116 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.733 5.847 6.306 1.00 0.00 H new ATOM 502 N GLN A 35 -10.626 2.228 5.600 1.00 0.00 N ATOM 503 CA GLN A 35 -11.619 1.168 5.583 1.00 0.00 C ATOM 504 C GLN A 35 -11.233 0.097 4.560 1.00 0.00 C ATOM 505 O GLN A 35 -11.619 -1.063 4.695 1.00 0.00 O ATOM 506 CB GLN A 35 -13.013 1.726 5.293 1.00 0.00 C ATOM 507 CG GLN A 35 -13.801 1.931 6.588 1.00 0.00 C ATOM 508 CD GLN A 35 -14.134 0.589 7.244 1.00 0.00 C ATOM 509 OE1 GLN A 35 -14.805 -0.259 6.679 1.00 0.00 O ATOM 510 NE2 GLN A 35 -13.630 0.444 8.466 1.00 0.00 N ATOM 0 H GLN A 35 -10.966 3.135 5.280 1.00 0.00 H new ATOM 0 HA GLN A 35 -11.647 0.707 6.570 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -12.926 2.674 4.762 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -13.554 1.042 4.638 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -13.221 2.543 7.278 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -14.722 2.475 6.376 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -13.076 1.193 8.882 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -13.797 -0.416 8.988 1.00 0.00 H new ATOM 517 N LYS A 36 -10.477 0.524 3.560 1.00 0.00 N ATOM 518 CA LYS A 36 -10.035 -0.383 2.515 1.00 0.00 C ATOM 519 C LYS A 36 -9.199 -1.504 3.138 1.00 0.00 C ATOM 520 O LYS A 36 -9.185 -2.625 2.634 1.00 0.00 O ATOM 521 CB LYS A 36 -9.308 0.386 1.410 1.00 0.00 C ATOM 522 CG LYS A 36 -7.800 0.125 1.462 1.00 0.00 C ATOM 523 CD LYS A 36 -7.161 0.332 0.088 1.00 0.00 C ATOM 524 CE LYS A 36 -7.528 1.701 -0.488 1.00 0.00 C ATOM 525 NZ LYS A 36 -7.849 1.589 -1.929 1.00 0.00 N ATOM 0 H LYS A 36 -10.159 1.487 3.451 1.00 0.00 H new ATOM 0 HA LYS A 36 -10.891 -0.854 2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.699 0.088 0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.500 1.454 1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.336 0.794 2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.615 -0.893 1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.077 0.247 0.171 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.491 -0.453 -0.592 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.383 2.111 0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.700 2.395 -0.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.096 2.527 -2.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.023 1.218 -2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.654 0.943 -2.056 1.00 0.00 H new ATOM 535 N TYR A 37 -8.522 -1.159 4.223 1.00 0.00 N ATOM 536 CA TYR A 37 -7.685 -2.121 4.919 1.00 0.00 C ATOM 537 C TYR A 37 -8.372 -3.486 5.004 1.00 0.00 C ATOM 538 O TYR A 37 -7.706 -4.515 5.104 1.00 0.00 O ATOM 539 CB TYR A 37 -7.497 -1.570 6.334 1.00 0.00 C ATOM 540 CG TYR A 37 -6.659 -2.470 7.246 1.00 0.00 C ATOM 541 CD1 TYR A 37 -5.296 -2.564 7.057 1.00 0.00 C ATOM 542 CD2 TYR A 37 -7.268 -3.186 8.257 1.00 0.00 C ATOM 543 CE1 TYR A 37 -4.507 -3.410 7.915 1.00 0.00 C ATOM 544 CE2 TYR A 37 -6.479 -4.032 9.115 1.00 0.00 C ATOM 545 CZ TYR A 37 -5.138 -4.102 8.901 1.00 0.00 C ATOM 546 OH TYR A 37 -4.393 -4.901 9.712 1.00 0.00 O ATOM 0 H TYR A 37 -8.536 -0.227 4.637 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.740 -2.258 4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.022 -0.591 6.272 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.477 -1.421 6.788 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.820 -2.003 6.266 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.335 -3.112 8.404 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.439 -3.493 7.778 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -6.942 -4.598 9.910 1.00 0.00 H new ATOM 0 HH TYR A 37 -4.976 -5.333 10.371 1.00 0.00 H new ATOM 555 N SER A 38 -9.696 -3.450 4.959 1.00 0.00 N ATOM 556 CA SER A 38 -10.481 -4.671 5.030 1.00 0.00 C ATOM 557 C SER A 38 -10.030 -5.646 3.939 1.00 0.00 C ATOM 558 O SER A 38 -9.998 -6.856 4.158 1.00 0.00 O ATOM 559 CB SER A 38 -11.975 -4.374 4.891 1.00 0.00 C ATOM 560 OG SER A 38 -12.698 -4.711 6.070 1.00 0.00 O ATOM 0 H SER A 38 -10.245 -2.594 4.874 1.00 0.00 H new ATOM 0 HA SER A 38 -10.318 -5.127 6.007 1.00 0.00 H new ATOM 0 HB2 SER A 38 -12.115 -3.316 4.670 1.00 0.00 H new ATOM 0 HB3 SER A 38 -12.379 -4.932 4.046 1.00 0.00 H new ATOM 0 HG SER A 38 -13.647 -4.505 5.942 1.00 0.00 H new ATOM 565 N ASN A 39 -9.692 -5.082 2.789 1.00 0.00 N ATOM 566 CA ASN A 39 -9.244 -5.886 1.665 1.00 0.00 C ATOM 567 C ASN A 39 -7.892 -6.519 2.001 1.00 0.00 C ATOM 568 O ASN A 39 -7.582 -7.614 1.537 1.00 0.00 O ATOM 569 CB ASN A 39 -9.066 -5.029 0.411 1.00 0.00 C ATOM 570 CG ASN A 39 -9.853 -5.608 -0.767 1.00 0.00 C ATOM 571 OD1 ASN A 39 -10.150 -6.789 -0.826 1.00 0.00 O ATOM 572 ND2 ASN A 39 -10.172 -4.712 -1.697 1.00 0.00 N ATOM 0 H ASN A 39 -9.719 -4.078 2.611 1.00 0.00 H new ATOM 0 HA ASN A 39 -9.998 -6.650 1.476 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -9.401 -4.011 0.611 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -8.009 -4.971 0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -10.697 -4.999 -2.523 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.891 -3.738 -1.584 1.00 0.00 H new ATOM 578 N SER A 40 -7.124 -5.800 2.808 1.00 0.00 N ATOM 579 CA SER A 40 -5.812 -6.277 3.212 1.00 0.00 C ATOM 580 C SER A 40 -5.940 -7.631 3.913 1.00 0.00 C ATOM 581 O SER A 40 -4.943 -8.313 4.141 1.00 0.00 O ATOM 582 CB SER A 40 -5.118 -5.268 4.130 1.00 0.00 C ATOM 583 OG SER A 40 -3.698 -5.344 4.030 1.00 0.00 O ATOM 0 H SER A 40 -7.385 -4.892 3.192 1.00 0.00 H new ATOM 0 HA SER A 40 -5.201 -6.395 2.317 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.446 -4.260 3.875 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.419 -5.450 5.162 1.00 0.00 H new ATOM 0 HG SER A 40 -3.344 -5.860 4.784 1.00 0.00 H new ATOM 588 N ALA A 41 -7.178 -7.980 4.235 1.00 0.00 N ATOM 589 CA ALA A 41 -7.450 -9.241 4.904 1.00 0.00 C ATOM 590 C ALA A 41 -6.895 -10.391 4.061 1.00 0.00 C ATOM 591 O ALA A 41 -6.458 -11.406 4.602 1.00 0.00 O ATOM 592 CB ALA A 41 -8.954 -9.372 5.153 1.00 0.00 C ATOM 0 H ALA A 41 -8.003 -7.411 4.045 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.955 -9.276 5.874 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.159 -10.318 5.655 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.292 -8.548 5.781 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.484 -9.344 4.201 1.00 0.00 H new ATOM 598 N LEU A 42 -6.931 -10.193 2.752 1.00 0.00 N ATOM 599 CA LEU A 42 -6.437 -11.202 1.829 1.00 0.00 C ATOM 600 C LEU A 42 -5.123 -11.776 2.365 1.00 0.00 C ATOM 601 O LEU A 42 -4.786 -12.926 2.087 1.00 0.00 O ATOM 602 CB LEU A 42 -6.328 -10.627 0.416 1.00 0.00 C ATOM 603 CG LEU A 42 -7.580 -9.937 -0.126 1.00 0.00 C ATOM 604 CD1 LEU A 42 -7.231 -8.593 -0.767 1.00 0.00 C ATOM 605 CD2 LEU A 42 -8.338 -10.852 -1.090 1.00 0.00 C ATOM 0 H LEU A 42 -7.294 -9.350 2.308 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.141 -12.031 1.756 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.507 -9.911 0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.060 -11.436 -0.264 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.246 -9.731 0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.139 -8.123 -1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.769 -7.944 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.536 -8.753 -1.591 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.224 -10.336 -1.460 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.692 -11.112 -1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.639 -11.761 -0.569 1.00 0.00 H new ATOM 616 N GLY A 43 -4.417 -10.948 3.120 1.00 0.00 N ATOM 617 CA GLY A 43 -3.148 -11.359 3.695 1.00 0.00 C ATOM 618 C GLY A 43 -2.182 -10.177 3.793 1.00 0.00 C ATOM 619 O GLY A 43 -1.316 -10.148 4.667 1.00 0.00 O ATOM 0 H GLY A 43 -4.700 -9.995 3.347 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.314 -11.781 4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.705 -12.145 3.084 1.00 0.00 H new ATOM 623 N HIS A 44 -2.363 -9.229 2.885 1.00 0.00 N ATOM 624 CA HIS A 44 -1.519 -8.047 2.859 1.00 0.00 C ATOM 625 C HIS A 44 -1.512 -7.453 1.449 1.00 0.00 C ATOM 626 O HIS A 44 -1.076 -8.102 0.499 1.00 0.00 O ATOM 627 CB HIS A 44 -0.114 -8.371 3.372 1.00 0.00 C ATOM 628 CG HIS A 44 0.977 -7.537 2.743 1.00 0.00 C ATOM 629 ND1 HIS A 44 0.774 -6.239 2.311 1.00 0.00 N ATOM 630 CD2 HIS A 44 2.283 -7.831 2.481 1.00 0.00 C ATOM 631 CE1 HIS A 44 1.911 -5.781 1.810 1.00 0.00 C ATOM 632 NE2 HIS A 44 2.847 -6.770 1.916 1.00 0.00 N ATOM 0 H HIS A 44 -3.082 -9.256 2.162 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.924 -7.292 3.533 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.090 -8.227 4.452 1.00 0.00 H new ATOM 0 HB3 HIS A 44 0.095 -9.424 3.187 1.00 0.00 H new ATOM 0 HD2 HIS A 44 2.775 -8.768 2.697 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.070 -4.798 1.391 1.00 0.00 H new ATOM 0 HE2 HIS A 44 3.818 -6.704 1.612 1.00 0.00 H new ATOM 640 N VAL A 45 -1.999 -6.223 1.356 1.00 0.00 N ATOM 641 CA VAL A 45 -2.055 -5.535 0.079 1.00 0.00 C ATOM 642 C VAL A 45 -2.605 -4.123 0.289 1.00 0.00 C ATOM 643 O VAL A 45 -1.964 -3.141 -0.083 1.00 0.00 O ATOM 644 CB VAL A 45 -2.874 -6.354 -0.922 1.00 0.00 C ATOM 645 CG1 VAL A 45 -4.298 -6.579 -0.410 1.00 0.00 C ATOM 646 CG2 VAL A 45 -2.885 -5.684 -2.298 1.00 0.00 C ATOM 0 H VAL A 45 -2.358 -5.686 2.146 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.056 -5.435 -0.345 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.398 -7.329 -1.028 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -4.859 -7.163 -1.139 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -4.263 -7.118 0.537 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -4.788 -5.617 -0.262 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.473 -6.286 -2.991 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.326 -4.690 -2.215 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.864 -5.598 -2.669 1.00 0.00 H new ATOM 656 N ASN A 46 -3.788 -4.066 0.884 1.00 0.00 N ATOM 657 CA ASN A 46 -4.431 -2.790 1.148 1.00 0.00 C ATOM 658 C ASN A 46 -3.741 -2.111 2.332 1.00 0.00 C ATOM 659 O ASN A 46 -3.634 -0.886 2.372 1.00 0.00 O ATOM 660 CB ASN A 46 -5.906 -2.983 1.508 1.00 0.00 C ATOM 661 CG ASN A 46 -6.789 -2.907 0.261 1.00 0.00 C ATOM 662 OD1 ASN A 46 -7.912 -2.431 0.292 1.00 0.00 O ATOM 663 ND2 ASN A 46 -6.221 -3.401 -0.836 1.00 0.00 N ATOM 0 H ASN A 46 -4.317 -4.882 1.190 1.00 0.00 H new ATOM 0 HA ASN A 46 -4.355 -2.180 0.248 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.042 -3.948 1.996 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.213 -2.219 2.222 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.730 -3.396 -1.720 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.277 -3.785 -0.793 1.00 0.00 H new ATOM 669 N CYS A 47 -3.289 -2.935 3.266 1.00 0.00 N ATOM 670 CA CYS A 47 -2.612 -2.428 4.448 1.00 0.00 C ATOM 671 C CYS A 47 -1.406 -1.603 3.993 1.00 0.00 C ATOM 672 O CYS A 47 -1.005 -0.659 4.671 1.00 0.00 O ATOM 673 CB CYS A 47 -2.206 -3.559 5.395 1.00 0.00 C ATOM 674 SG CYS A 47 -1.128 -2.907 6.721 1.00 0.00 S ATOM 0 H CYS A 47 -3.378 -3.950 3.228 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.292 -1.793 5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.094 -4.017 5.830 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.684 -4.339 4.841 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.757 -1.697 6.423 1.00 0.00 H new ATOM 679 N THR A 48 -0.863 -1.991 2.848 1.00 0.00 N ATOM 680 CA THR A 48 0.290 -1.299 2.295 1.00 0.00 C ATOM 681 C THR A 48 -0.134 0.035 1.679 1.00 0.00 C ATOM 682 O THR A 48 0.613 1.011 1.728 1.00 0.00 O ATOM 683 CB THR A 48 0.973 -2.239 1.299 1.00 0.00 C ATOM 684 OG1 THR A 48 2.143 -2.678 1.983 1.00 0.00 O ATOM 685 CG2 THR A 48 1.511 -1.501 0.073 1.00 0.00 C ATOM 0 H THR A 48 -1.199 -2.775 2.288 1.00 0.00 H new ATOM 0 HA THR A 48 1.011 -1.047 3.073 1.00 0.00 H new ATOM 0 HB THR A 48 0.267 -3.005 0.979 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.850 -2.869 1.332 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.986 -2.214 -0.601 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.689 -1.005 -0.443 1.00 0.00 H new ATOM 0 HG23 THR A 48 2.243 -0.757 0.388 1.00 0.00 H new ATOM 693 N ILE A 49 -1.332 0.035 1.112 1.00 0.00 N ATOM 694 CA ILE A 49 -1.865 1.233 0.487 1.00 0.00 C ATOM 695 C ILE A 49 -2.333 2.204 1.574 1.00 0.00 C ATOM 696 O ILE A 49 -2.000 3.388 1.538 1.00 0.00 O ATOM 697 CB ILE A 49 -2.953 0.870 -0.525 1.00 0.00 C ATOM 698 CG1 ILE A 49 -2.342 0.493 -1.876 1.00 0.00 C ATOM 699 CG2 ILE A 49 -3.978 1.998 -0.655 1.00 0.00 C ATOM 700 CD1 ILE A 49 -1.016 -0.247 -1.690 1.00 0.00 C ATOM 0 H ILE A 49 -1.949 -0.777 1.073 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.089 1.743 -0.084 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.484 -0.007 -0.156 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.038 -0.135 -2.432 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.180 1.393 -2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -4.741 1.715 -1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.446 2.177 0.313 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.478 2.907 -0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.603 -0.504 -2.665 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.314 0.393 -1.155 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.185 -1.158 -1.117 1.00 0.00 H new ATOM 711 N LYS A 50 -3.100 1.668 2.512 1.00 0.00 N ATOM 712 CA LYS A 50 -3.617 2.472 3.605 1.00 0.00 C ATOM 713 C LYS A 50 -2.454 3.166 4.317 1.00 0.00 C ATOM 714 O LYS A 50 -2.611 4.271 4.836 1.00 0.00 O ATOM 715 CB LYS A 50 -4.485 1.620 4.533 1.00 0.00 C ATOM 716 CG LYS A 50 -3.626 0.658 5.358 1.00 0.00 C ATOM 717 CD LYS A 50 -3.021 1.368 6.571 1.00 0.00 C ATOM 718 CE LYS A 50 -3.544 0.764 7.876 1.00 0.00 C ATOM 719 NZ LYS A 50 -2.625 1.074 8.995 1.00 0.00 N ATOM 0 H LYS A 50 -3.376 0.686 2.537 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.272 3.256 3.224 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.055 2.267 5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.207 1.054 3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.233 -0.184 5.690 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.829 0.251 4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.934 1.289 6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -3.264 2.430 6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.537 1.157 8.093 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.645 -0.316 7.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.994 0.657 9.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.685 0.678 8.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.549 2.105 9.107 1.00 0.00 H new ATOM 729 N GLU A 51 -1.315 2.491 4.318 1.00 0.00 N ATOM 730 CA GLU A 51 -0.127 3.029 4.956 1.00 0.00 C ATOM 731 C GLU A 51 0.183 4.425 4.411 1.00 0.00 C ATOM 732 O GLU A 51 0.701 5.277 5.132 1.00 0.00 O ATOM 733 CB GLU A 51 1.068 2.092 4.773 1.00 0.00 C ATOM 734 CG GLU A 51 0.908 0.828 5.620 1.00 0.00 C ATOM 735 CD GLU A 51 1.926 0.802 6.763 1.00 0.00 C ATOM 736 OE1 GLU A 51 3.135 0.763 6.445 1.00 0.00 O ATOM 737 OE2 GLU A 51 1.473 0.821 7.927 1.00 0.00 O ATOM 0 H GLU A 51 -1.190 1.575 3.887 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.320 3.112 6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.164 1.820 3.722 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.986 2.608 5.054 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.102 0.784 6.027 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.038 -0.054 4.992 1.00 0.00 H new ATOM 742 N LEU A 52 -0.146 4.617 3.142 1.00 0.00 N ATOM 743 CA LEU A 52 0.091 5.894 2.492 1.00 0.00 C ATOM 744 C LEU A 52 -0.627 6.998 3.271 1.00 0.00 C ATOM 745 O LEU A 52 -0.011 7.989 3.659 1.00 0.00 O ATOM 746 CB LEU A 52 -0.306 5.825 1.016 1.00 0.00 C ATOM 747 CG LEU A 52 0.391 6.821 0.086 1.00 0.00 C ATOM 748 CD1 LEU A 52 1.891 6.535 0.004 1.00 0.00 C ATOM 749 CD2 LEU A 52 -0.267 6.836 -1.295 1.00 0.00 C ATOM 0 H LEU A 52 -0.575 3.909 2.546 1.00 0.00 H new ATOM 0 HA LEU A 52 1.154 6.136 2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.105 4.817 0.653 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.382 5.981 0.942 1.00 0.00 H new ATOM 0 HG LEU A 52 0.276 7.820 0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.363 7.256 -0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.332 6.617 0.998 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.049 5.528 -0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.248 7.552 -1.936 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.205 5.842 -1.738 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -1.314 7.124 -1.196 1.00 0.00 H new ATOM 760 N ARG A 53 -1.919 6.790 3.477 1.00 0.00 N ATOM 761 CA ARG A 53 -2.726 7.756 4.202 1.00 0.00 C ATOM 762 C ARG A 53 -2.408 7.696 5.698 1.00 0.00 C ATOM 763 O ARG A 53 -2.431 8.718 6.382 1.00 0.00 O ATOM 764 CB ARG A 53 -4.219 7.492 3.996 1.00 0.00 C ATOM 765 CG ARG A 53 -4.510 7.098 2.545 1.00 0.00 C ATOM 766 CD ARG A 53 -3.843 8.068 1.569 1.00 0.00 C ATOM 767 NE ARG A 53 -4.683 8.229 0.361 1.00 0.00 N ATOM 768 CZ ARG A 53 -4.647 7.403 -0.693 1.00 0.00 C ATOM 769 NH1 ARG A 53 -3.814 6.353 -0.695 1.00 0.00 N ATOM 770 NH2 ARG A 53 -5.446 7.626 -1.746 1.00 0.00 N ATOM 0 H ARG A 53 -2.427 5.966 3.154 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.486 8.746 3.814 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.547 6.697 4.666 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.789 8.384 4.256 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.150 6.086 2.360 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -5.587 7.089 2.376 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.694 9.035 2.050 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.858 7.695 1.290 1.00 0.00 H new ATOM 0 HE ARG A 53 -5.329 9.018 0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.207 6.182 0.107 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.787 5.725 -1.498 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -6.081 8.424 -1.744 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -5.419 6.997 -2.549 1.00 0.00 H new ATOM 781 N ARG A 54 -2.119 6.489 6.162 1.00 0.00 N ATOM 782 CA ARG A 54 -1.796 6.283 7.563 1.00 0.00 C ATOM 783 C ARG A 54 -1.653 4.790 7.861 1.00 0.00 C ATOM 784 O ARG A 54 -1.118 4.409 8.901 1.00 0.00 O ATOM 785 CB ARG A 54 -2.877 6.876 8.470 1.00 0.00 C ATOM 786 CG ARG A 54 -2.256 7.736 9.573 1.00 0.00 C ATOM 787 CD ARG A 54 -3.153 8.930 9.908 1.00 0.00 C ATOM 788 NE ARG A 54 -2.335 10.050 10.423 1.00 0.00 N ATOM 789 CZ ARG A 54 -2.776 11.309 10.543 1.00 0.00 C ATOM 790 NH1 ARG A 54 -4.030 11.617 10.186 1.00 0.00 N ATOM 791 NH2 ARG A 54 -1.962 12.262 11.020 1.00 0.00 N ATOM 0 H ARG A 54 -2.102 5.643 5.592 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.851 6.789 7.763 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.564 7.480 7.877 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -3.463 6.073 8.917 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -2.101 7.131 10.466 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -1.276 8.091 9.254 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -3.698 9.246 9.019 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.896 8.640 10.651 1.00 0.00 H new ATOM 0 HE ARG A 54 -1.375 9.851 10.704 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.649 10.893 9.823 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.365 12.576 10.278 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.007 12.028 11.291 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.298 13.221 11.111 1.00 0.00 H new