USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 366 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 19 ASN :FLIP amide:sc= 0.0929 F(o=-4.5,f=-3.7) USER MOD Set 1.2: A 31 CYS SG : rot 100:sc= 0.812 USER MOD Set 1.3: A 34 CYS SG : rot -47:sc= -2.76 USER MOD Set 1.4: A 55 CYS SG : rot 145:sc= 1.52 USER MOD Set 1.5: A 57 HIS :FLIP no HD1:sc= -0.735 F(o=-7,f=-3.7) USER MOD Set 1.6: A 58 CYS SG : rot -48:sc= -2.57 USER MOD Set 2.1: A 29 GLN : amide:sc= -1.58 K(o=-3.8,f=-14!) USER MOD Set 2.2: A 64 HIS :FLIP no HD1:sc= -2.19 F(o=-8.9!,f=-3.8) USER MOD Set 3.1: A 18 CYS SG : rot -143:sc= 0.635 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.677 USER MOD Set 3.3: A 39 HIS : no HE2:sc= -1.19! C(o=-2.8!,f=-11!) USER MOD Set 3.4: A 42 CYS SG : rot 180:sc= -1.59! USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 30 SER OG : rot 180:sc= -0.238 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -115:sc= -4.05! (180deg=-4.94!) USER MOD Single : A 45 LYS NZ :NH3+ 152:sc= -0.267 (180deg=-1.05) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.0604 K(o=-0.06,f=-0.98) USER MOD Single : A 59 ASN : amide:sc= -0.938 K(o=-0.94,f=-2.6!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 214 N ILE A 17 -11.980 -4.475 1.130 1.00 0.00 N ATOM 215 CA ILE A 17 -11.556 -4.172 2.491 1.00 0.00 C ATOM 216 C ILE A 17 -10.041 -4.023 2.575 1.00 0.00 C ATOM 217 O ILE A 17 -9.305 -4.578 1.758 1.00 0.00 O ATOM 218 CB ILE A 17 -12.009 -5.264 3.478 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.511 -5.520 3.335 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.668 -4.862 4.905 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.368 -4.368 3.810 1.00 0.00 C ATOM 0 HA ILE A 17 -12.027 -3.228 2.765 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.479 -6.187 3.245 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.739 -5.724 2.289 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.774 -6.415 3.899 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.994 -5.644 5.591 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.591 -4.725 4.997 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.175 -3.929 5.151 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.421 -4.619 3.679 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.169 -4.177 4.865 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.133 -3.476 3.229 1.00 0.00 H new ATOM 233 N CYS A 18 -9.580 -3.272 3.569 1.00 0.00 N ATOM 234 CA CYS A 18 -8.152 -3.051 3.763 1.00 0.00 C ATOM 235 C CYS A 18 -7.473 -4.310 4.295 1.00 0.00 C ATOM 236 O CYS A 18 -8.138 -5.244 4.740 1.00 0.00 O ATOM 237 CB CYS A 18 -7.921 -1.887 4.728 1.00 0.00 C ATOM 238 SG CYS A 18 -6.210 -1.262 4.743 1.00 0.00 S ATOM 0 H CYS A 18 -10.175 -2.806 4.254 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.714 -2.805 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.592 -1.070 4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.189 -2.206 5.735 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.882 -0.923 5.955 1.00 0.00 H new ATOM 243 N ASN A 19 -6.145 -4.326 4.245 1.00 0.00 N ATOM 244 CA ASN A 19 -5.376 -5.470 4.722 1.00 0.00 C ATOM 245 C ASN A 19 -4.618 -5.121 5.998 1.00 0.00 C ATOM 246 O ASN A 19 -4.141 -6.006 6.711 1.00 0.00 O ATOM 247 CB ASN A 19 -4.396 -5.936 3.644 1.00 0.00 C ATOM 248 CG ASN A 19 -4.011 -7.394 3.805 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.533 -8.244 2.928 1.00 0.00 O flip ATOM 250 ND2 ASN A 19 -3.252 -7.752 4.706 1.00 0.00 N flip ATOM 0 H ASN A 19 -5.579 -3.560 3.879 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.073 -6.278 4.944 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.843 -5.787 2.661 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.498 -5.319 3.682 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.874 -7.064 5.358 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.001 -8.736 4.801 1.00 0.00 H new ATOM 257 N ILE A 20 -4.510 -3.827 6.282 1.00 0.00 N ATOM 258 CA ILE A 20 -3.811 -3.362 7.473 1.00 0.00 C ATOM 259 C ILE A 20 -4.771 -3.204 8.647 1.00 0.00 C ATOM 260 O ILE A 20 -4.553 -3.763 9.722 1.00 0.00 O ATOM 261 CB ILE A 20 -3.100 -2.020 7.221 1.00 0.00 C ATOM 262 CG1 ILE A 20 -2.068 -2.167 6.101 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.438 -1.523 8.497 1.00 0.00 C ATOM 264 CD1 ILE A 20 -1.099 -3.308 6.318 1.00 0.00 C ATOM 0 H ILE A 20 -4.898 -3.082 5.703 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.065 -4.118 7.716 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.843 -1.285 6.911 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.589 -2.318 5.156 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.507 -1.237 6.011 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.940 -0.573 8.302 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.195 -1.384 9.269 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.705 -2.255 8.835 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.397 -3.352 5.485 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.551 -3.148 7.247 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.650 -4.247 6.378 1.00 0.00 H new ATOM 276 N CYS A 21 -5.837 -2.439 8.433 1.00 0.00 N ATOM 277 CA CYS A 21 -6.833 -2.207 9.472 1.00 0.00 C ATOM 278 C CYS A 21 -8.093 -3.028 9.211 1.00 0.00 C ATOM 279 O CYS A 21 -8.978 -3.115 10.063 1.00 0.00 O ATOM 280 CB CYS A 21 -7.186 -0.720 9.547 1.00 0.00 C ATOM 281 SG CYS A 21 -7.909 -0.050 8.015 1.00 0.00 S ATOM 0 H CYS A 21 -6.033 -1.969 7.549 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.407 -2.521 10.425 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.889 -0.565 10.366 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.285 -0.155 9.788 1.00 0.00 H new ATOM 0 HG CYS A 21 -8.175 1.212 8.177 1.00 0.00 H new ATOM 286 N HIS A 22 -8.166 -3.628 8.028 1.00 0.00 N ATOM 287 CA HIS A 22 -9.317 -4.443 7.654 1.00 0.00 C ATOM 288 C HIS A 22 -10.595 -3.610 7.653 1.00 0.00 C ATOM 289 O HIS A 22 -11.664 -4.095 8.025 1.00 0.00 O ATOM 290 CB HIS A 22 -9.465 -5.625 8.613 1.00 0.00 C ATOM 291 CG HIS A 22 -8.257 -6.510 8.664 1.00 0.00 C ATOM 292 ND1 HIS A 22 -7.659 -6.900 9.843 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.537 -7.083 7.671 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.622 -7.673 9.574 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.527 -7.800 8.263 1.00 0.00 N ATOM 0 H HIS A 22 -7.443 -3.566 7.312 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.151 -4.822 6.646 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.670 -5.246 9.614 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.328 -6.219 8.314 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.723 -6.993 6.611 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.964 -8.124 10.302 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -5.818 -8.343 7.770 1.00 0.00 H new ATOM 303 N SER A 23 -10.477 -2.354 7.235 1.00 0.00 N ATOM 304 CA SER A 23 -11.622 -1.452 7.191 1.00 0.00 C ATOM 305 C SER A 23 -12.035 -1.169 5.749 1.00 0.00 C ATOM 306 O SER A 23 -11.234 -1.306 4.824 1.00 0.00 O ATOM 307 CB SER A 23 -11.293 -0.141 7.906 1.00 0.00 C ATOM 308 OG SER A 23 -12.442 0.681 8.018 1.00 0.00 O ATOM 0 H SER A 23 -9.600 -1.938 6.922 1.00 0.00 H new ATOM 0 HA SER A 23 -12.455 -1.936 7.701 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.896 -0.354 8.899 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.514 0.390 7.359 1.00 0.00 H new ATOM 0 HG SER A 23 -12.206 1.512 8.480 1.00 0.00 H new ATOM 314 N LEU A 24 -13.289 -0.773 5.567 1.00 0.00 N ATOM 315 CA LEU A 24 -13.811 -0.469 4.239 1.00 0.00 C ATOM 316 C LEU A 24 -13.088 0.729 3.631 1.00 0.00 C ATOM 317 O LEU A 24 -12.876 1.743 4.298 1.00 0.00 O ATOM 318 CB LEU A 24 -15.313 -0.191 4.310 1.00 0.00 C ATOM 319 CG LEU A 24 -16.112 -0.491 3.042 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.686 0.432 1.911 1.00 0.00 C ATOM 321 CD2 LEU A 24 -15.942 -1.948 2.637 1.00 0.00 C ATOM 0 H LEU A 24 -13.964 -0.655 6.322 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.639 -1.336 3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.733 -0.778 5.127 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.456 0.859 4.566 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.167 -0.313 3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.266 0.203 1.017 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.860 1.468 2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.626 0.287 1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.518 -2.144 1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.888 -2.152 2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.298 -2.593 3.440 1.00 0.00 H new ATOM 333 N LEU A 25 -12.715 0.607 2.362 1.00 0.00 N ATOM 334 CA LEU A 25 -12.018 1.681 1.663 1.00 0.00 C ATOM 335 C LEU A 25 -12.652 1.945 0.301 1.00 0.00 C ATOM 336 O LEU A 25 -13.502 1.181 -0.157 1.00 0.00 O ATOM 337 CB LEU A 25 -10.540 1.329 1.491 1.00 0.00 C ATOM 338 CG LEU A 25 -10.239 -0.094 1.018 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.517 -0.232 -0.470 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.797 -0.466 1.331 1.00 0.00 C ATOM 0 H LEU A 25 -12.883 -0.225 1.796 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.102 2.587 2.264 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.101 2.028 0.778 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.036 1.488 2.444 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.894 -0.781 1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.297 -1.251 -0.788 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.566 -0.009 -0.666 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.888 0.465 -1.024 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.600 -1.482 0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.124 0.225 0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.632 -0.408 2.407 1.00 0.00 H new ATOM 352 N ILE A 26 -12.232 3.030 -0.341 1.00 0.00 N ATOM 353 CA ILE A 26 -12.756 3.392 -1.652 1.00 0.00 C ATOM 354 C ILE A 26 -11.627 3.678 -2.636 1.00 0.00 C ATOM 355 O ILE A 26 -11.758 3.430 -3.834 1.00 0.00 O ATOM 356 CB ILE A 26 -13.674 4.626 -1.569 1.00 0.00 C ATOM 357 CG1 ILE A 26 -14.200 4.991 -2.959 1.00 0.00 C ATOM 358 CG2 ILE A 26 -12.929 5.801 -0.954 1.00 0.00 C ATOM 359 CD1 ILE A 26 -15.549 5.675 -2.934 1.00 0.00 C ATOM 0 H ILE A 26 -11.531 3.673 0.025 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.336 2.540 -2.006 1.00 0.00 H new ATOM 0 HB ILE A 26 -14.524 4.386 -0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -13.480 5.644 -3.451 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -14.272 4.085 -3.561 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -13.591 6.665 -0.902 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -12.598 5.537 0.050 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -12.062 6.044 -1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -15.860 5.904 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -16.283 5.015 -2.471 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.478 6.599 -2.360 1.00 0.00 H new ATOM 371 N GLN A 27 -10.518 4.198 -2.121 1.00 0.00 N ATOM 372 CA GLN A 27 -9.364 4.516 -2.954 1.00 0.00 C ATOM 373 C GLN A 27 -8.063 4.281 -2.196 1.00 0.00 C ATOM 374 O GLN A 27 -7.876 4.789 -1.091 1.00 0.00 O ATOM 375 CB GLN A 27 -9.437 5.968 -3.429 1.00 0.00 C ATOM 376 CG GLN A 27 -8.249 6.390 -4.279 1.00 0.00 C ATOM 377 CD GLN A 27 -8.598 7.489 -5.264 1.00 0.00 C ATOM 378 OE1 GLN A 27 -9.371 8.395 -4.953 1.00 0.00 O ATOM 379 NE2 GLN A 27 -8.027 7.414 -6.461 1.00 0.00 N ATOM 0 H GLN A 27 -10.394 4.408 -1.131 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.381 3.856 -3.821 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.353 6.108 -4.004 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.503 6.623 -2.560 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.445 6.733 -3.628 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.871 5.525 -4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.392 6.645 -6.676 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.223 8.125 -7.165 1.00 0.00 H new ATOM 388 N GLY A 28 -7.165 3.506 -2.797 1.00 0.00 N ATOM 389 CA GLY A 28 -5.892 3.216 -2.163 1.00 0.00 C ATOM 390 C GLY A 28 -4.950 2.454 -3.074 1.00 0.00 C ATOM 391 O GLY A 28 -4.871 2.735 -4.270 1.00 0.00 O ATOM 0 H GLY A 28 -7.296 3.074 -3.712 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.421 4.150 -1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.065 2.635 -1.257 1.00 0.00 H new ATOM 395 N GLN A 29 -4.234 1.489 -2.508 1.00 0.00 N ATOM 396 CA GLN A 29 -3.291 0.686 -3.278 1.00 0.00 C ATOM 397 C GLN A 29 -3.722 -0.777 -3.312 1.00 0.00 C ATOM 398 O GLN A 29 -4.158 -1.329 -2.302 1.00 0.00 O ATOM 399 CB GLN A 29 -1.886 0.803 -2.685 1.00 0.00 C ATOM 400 CG GLN A 29 -1.476 2.232 -2.369 1.00 0.00 C ATOM 401 CD GLN A 29 -1.089 3.016 -3.607 1.00 0.00 C ATOM 402 OE1 GLN A 29 -1.623 2.787 -4.693 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.155 3.947 -3.451 1.00 0.00 N ATOM 0 H GLN A 29 -4.288 1.244 -1.519 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.279 1.066 -4.300 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.835 0.209 -1.772 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.169 0.374 -3.385 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.299 2.739 -1.865 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.636 2.220 -1.674 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.261 4.103 -2.533 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.146 4.506 -4.249 1.00 0.00 H new ATOM 412 N SER A 30 -3.597 -1.399 -4.479 1.00 0.00 N ATOM 413 CA SER A 30 -3.977 -2.797 -4.646 1.00 0.00 C ATOM 414 C SER A 30 -2.770 -3.646 -5.031 1.00 0.00 C ATOM 415 O SER A 30 -1.749 -3.127 -5.484 1.00 0.00 O ATOM 416 CB SER A 30 -5.067 -2.927 -5.711 1.00 0.00 C ATOM 417 OG SER A 30 -5.007 -4.190 -6.350 1.00 0.00 O ATOM 0 H SER A 30 -3.235 -0.957 -5.324 1.00 0.00 H new ATOM 0 HA SER A 30 -4.364 -3.159 -3.694 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.046 -2.795 -5.251 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.953 -2.135 -6.452 1.00 0.00 H new ATOM 0 HG SER A 30 -5.715 -4.249 -7.025 1.00 0.00 H new ATOM 423 N CYS A 31 -2.893 -4.956 -4.846 1.00 0.00 N ATOM 424 CA CYS A 31 -1.814 -5.880 -5.173 1.00 0.00 C ATOM 425 C CYS A 31 -2.153 -6.695 -6.418 1.00 0.00 C ATOM 426 O CYS A 31 -3.298 -7.103 -6.611 1.00 0.00 O ATOM 427 CB CYS A 31 -1.543 -6.818 -3.995 1.00 0.00 C ATOM 428 SG CYS A 31 -0.045 -7.837 -4.185 1.00 0.00 S ATOM 0 H CYS A 31 -3.730 -5.402 -4.471 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.918 -5.294 -5.377 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.453 -6.225 -3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.402 -7.475 -3.863 1.00 0.00 H new ATOM 0 HG CYS A 31 0.929 -7.307 -3.507 1.00 0.00 H new ATOM 433 N GLU A 32 -1.149 -6.928 -7.258 1.00 0.00 N ATOM 434 CA GLU A 32 -1.342 -7.694 -8.484 1.00 0.00 C ATOM 435 C GLU A 32 -1.003 -9.165 -8.265 1.00 0.00 C ATOM 436 O GLU A 32 -1.399 -10.029 -9.049 1.00 0.00 O ATOM 437 CB GLU A 32 -0.478 -7.122 -9.610 1.00 0.00 C ATOM 438 CG GLU A 32 0.972 -7.574 -9.554 1.00 0.00 C ATOM 439 CD GLU A 32 1.726 -7.274 -10.835 1.00 0.00 C ATOM 440 OE1 GLU A 32 1.971 -6.081 -11.112 1.00 0.00 O ATOM 441 OE2 GLU A 32 2.070 -8.230 -11.559 1.00 0.00 O ATOM 0 H GLU A 32 -0.195 -6.598 -7.112 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.392 -7.619 -8.768 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.905 -7.416 -10.569 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.512 -6.033 -9.566 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.470 -7.081 -8.719 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.007 -8.646 -9.358 1.00 0.00 H new ATOM 448 N THR A 33 -0.266 -9.444 -7.194 1.00 0.00 N ATOM 449 CA THR A 33 0.128 -10.810 -6.873 1.00 0.00 C ATOM 450 C THR A 33 -1.064 -11.626 -6.385 1.00 0.00 C ATOM 451 O THR A 33 -1.424 -12.638 -6.986 1.00 0.00 O ATOM 452 CB THR A 33 1.230 -10.838 -5.797 1.00 0.00 C ATOM 453 OG1 THR A 33 2.353 -10.060 -6.225 1.00 0.00 O ATOM 454 CG2 THR A 33 1.673 -12.265 -5.513 1.00 0.00 C ATOM 0 H THR A 33 0.070 -8.742 -6.535 1.00 0.00 H new ATOM 0 HA THR A 33 0.515 -11.252 -7.791 1.00 0.00 H new ATOM 0 HB THR A 33 0.823 -10.412 -4.880 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.048 -10.082 -5.535 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.452 -12.259 -4.750 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.822 -12.846 -5.159 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.063 -12.713 -6.427 1.00 0.00 H new ATOM 462 N CYS A 34 -1.672 -11.180 -5.291 1.00 0.00 N ATOM 463 CA CYS A 34 -2.824 -11.868 -4.722 1.00 0.00 C ATOM 464 C CYS A 34 -4.113 -11.106 -5.015 1.00 0.00 C ATOM 465 O CYS A 34 -5.109 -11.690 -5.439 1.00 0.00 O ATOM 466 CB CYS A 34 -2.650 -12.034 -3.211 1.00 0.00 C ATOM 467 SG CYS A 34 -2.388 -10.469 -2.316 1.00 0.00 S ATOM 0 H CYS A 34 -1.386 -10.345 -4.781 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.892 -12.853 -5.184 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.533 -12.528 -2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.802 -12.693 -3.024 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.483 -9.765 -2.929 1.00 0.00 H new ATOM 472 N GLY A 35 -4.085 -9.796 -4.786 1.00 0.00 N ATOM 473 CA GLY A 35 -5.256 -8.975 -5.032 1.00 0.00 C ATOM 474 C GLY A 35 -5.865 -8.436 -3.752 1.00 0.00 C ATOM 475 O GLY A 35 -6.948 -8.857 -3.347 1.00 0.00 O ATOM 0 H GLY A 35 -3.272 -9.289 -4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.982 -8.142 -5.680 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.002 -9.563 -5.567 1.00 0.00 H new ATOM 479 N ILE A 36 -5.166 -7.502 -3.115 1.00 0.00 N ATOM 480 CA ILE A 36 -5.644 -6.905 -1.874 1.00 0.00 C ATOM 481 C ILE A 36 -5.462 -5.392 -1.886 1.00 0.00 C ATOM 482 O ILE A 36 -4.416 -4.885 -2.292 1.00 0.00 O ATOM 483 CB ILE A 36 -4.914 -7.489 -0.650 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.415 -7.191 -0.734 1.00 0.00 C ATOM 485 CG2 ILE A 36 -5.156 -8.988 -0.554 1.00 0.00 C ATOM 486 CD1 ILE A 36 -3.029 -5.861 -0.125 1.00 0.00 C ATOM 0 H ILE A 36 -4.268 -7.143 -3.438 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.706 -7.140 -1.800 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.310 -7.018 0.250 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.866 -7.986 -0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.108 -7.206 -1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.634 -9.386 0.316 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.225 -9.178 -0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.783 -9.475 -1.455 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.953 -5.716 -0.220 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.551 -5.058 -0.645 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.305 -5.850 0.929 1.00 0.00 H new ATOM 498 N ARG A 37 -6.486 -4.674 -1.436 1.00 0.00 N ATOM 499 CA ARG A 37 -6.439 -3.218 -1.395 1.00 0.00 C ATOM 500 C ARG A 37 -6.049 -2.726 -0.004 1.00 0.00 C ATOM 501 O ARG A 37 -6.339 -3.377 0.999 1.00 0.00 O ATOM 502 CB ARG A 37 -7.795 -2.631 -1.793 1.00 0.00 C ATOM 503 CG ARG A 37 -8.058 -2.667 -3.289 1.00 0.00 C ATOM 504 CD ARG A 37 -9.426 -2.096 -3.629 1.00 0.00 C ATOM 505 NE ARG A 37 -9.766 -2.288 -5.036 1.00 0.00 N ATOM 506 CZ ARG A 37 -10.991 -2.133 -5.524 1.00 0.00 C ATOM 507 NH1 ARG A 37 -11.989 -1.786 -4.722 1.00 0.00 N ATOM 508 NH2 ARG A 37 -11.222 -2.326 -6.816 1.00 0.00 N ATOM 0 H ARG A 37 -7.358 -5.077 -1.095 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.683 -2.884 -2.106 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.584 -3.181 -1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.850 -1.599 -1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.286 -2.099 -3.809 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -7.993 -3.695 -3.646 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.183 -2.572 -3.005 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.443 -1.032 -3.394 1.00 0.00 H new ATOM 0 HE ARG A 37 -9.021 -2.556 -5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -11.816 -1.638 -3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.929 -1.668 -5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -10.458 -2.594 -7.436 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.164 -2.206 -7.189 1.00 0.00 H new ATOM 522 N MET A 38 -5.389 -1.573 0.047 1.00 0.00 N ATOM 523 CA MET A 38 -4.960 -0.994 1.315 1.00 0.00 C ATOM 524 C MET A 38 -5.085 0.526 1.288 1.00 0.00 C ATOM 525 O MET A 38 -4.986 1.149 0.230 1.00 0.00 O ATOM 526 CB MET A 38 -3.515 -1.393 1.619 1.00 0.00 C ATOM 527 CG MET A 38 -3.339 -2.879 1.889 1.00 0.00 C ATOM 528 SD MET A 38 -1.676 -3.462 1.508 1.00 0.00 S ATOM 529 CE MET A 38 -0.718 -2.581 2.739 1.00 0.00 C ATOM 0 H MET A 38 -5.140 -1.022 -0.774 1.00 0.00 H new ATOM 0 HA MET A 38 -5.609 -1.381 2.101 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.883 -1.108 0.778 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.166 -0.831 2.485 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.560 -3.083 2.937 1.00 0.00 H new ATOM 0 HG3 MET A 38 -4.061 -3.440 1.296 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.048 -1.878 2.244 1.00 0.00 H new ATOM 0 HE2 MET A 38 -1.390 -2.036 3.402 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.132 -3.292 3.321 1.00 0.00 H new ATOM 539 N HIS A 39 -5.303 1.118 2.458 1.00 0.00 N ATOM 540 CA HIS A 39 -5.441 2.566 2.569 1.00 0.00 C ATOM 541 C HIS A 39 -4.120 3.263 2.257 1.00 0.00 C ATOM 542 O HIS A 39 -3.086 2.613 2.098 1.00 0.00 O ATOM 543 CB HIS A 39 -5.916 2.949 3.971 1.00 0.00 C ATOM 544 CG HIS A 39 -7.365 2.659 4.213 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.809 1.515 4.841 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.473 3.374 3.908 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.128 1.537 4.911 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.556 2.655 4.352 1.00 0.00 N ATOM 0 H HIS A 39 -5.388 0.617 3.343 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.184 2.892 1.841 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.319 2.412 4.707 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.736 4.012 4.129 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -7.212 0.768 5.196 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.501 4.331 3.409 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.750 0.772 5.350 1.00 0.00 H new ATOM 556 N LEU A 40 -4.162 4.588 2.172 1.00 0.00 N ATOM 557 CA LEU A 40 -2.968 5.374 1.879 1.00 0.00 C ATOM 558 C LEU A 40 -1.995 5.344 3.053 1.00 0.00 C ATOM 559 O LEU A 40 -0.839 4.941 2.922 1.00 0.00 O ATOM 560 CB LEU A 40 -3.351 6.819 1.556 1.00 0.00 C ATOM 561 CG LEU A 40 -3.559 7.144 0.076 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.222 7.233 -0.643 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.451 6.100 -0.579 1.00 0.00 C ATOM 0 H LEU A 40 -5.009 5.141 2.302 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.476 4.933 1.012 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.269 7.059 2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.573 7.476 1.946 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.053 8.113 0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.389 7.465 -1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.617 8.018 -0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.700 6.280 -0.560 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.588 6.347 -1.632 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -3.985 5.118 -0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.420 6.085 -0.081 1.00 0.00 H new ATOM 575 N PRO A 41 -2.472 5.777 4.229 1.00 0.00 N ATOM 576 CA PRO A 41 -1.662 5.807 5.450 1.00 0.00 C ATOM 577 C PRO A 41 -1.356 4.409 5.978 1.00 0.00 C ATOM 578 O PRO A 41 -0.512 4.237 6.857 1.00 0.00 O ATOM 579 CB PRO A 41 -2.542 6.572 6.441 1.00 0.00 C ATOM 580 CG PRO A 41 -3.934 6.358 5.956 1.00 0.00 C ATOM 581 CD PRO A 41 -3.841 6.270 4.457 1.00 0.00 C ATOM 0 HA PRO A 41 -0.688 6.266 5.281 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.414 6.196 7.456 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.288 7.632 6.460 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.357 5.445 6.375 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.584 7.179 6.259 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.587 5.589 4.047 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.002 7.240 3.987 1.00 0.00 H new ATOM 589 N CYS A 42 -2.048 3.413 5.435 1.00 0.00 N ATOM 590 CA CYS A 42 -1.852 2.029 5.851 1.00 0.00 C ATOM 591 C CYS A 42 -0.722 1.379 5.058 1.00 0.00 C ATOM 592 O CYS A 42 0.045 0.578 5.593 1.00 0.00 O ATOM 593 CB CYS A 42 -3.144 1.231 5.667 1.00 0.00 C ATOM 594 SG CYS A 42 -4.407 1.559 6.938 1.00 0.00 S ATOM 0 H CYS A 42 -2.750 3.538 4.706 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.580 2.027 6.907 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.563 1.459 4.687 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.906 0.167 5.673 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.463 0.840 6.696 1.00 0.00 H new ATOM 599 N VAL A 43 -0.626 1.729 3.779 1.00 0.00 N ATOM 600 CA VAL A 43 0.410 1.180 2.912 1.00 0.00 C ATOM 601 C VAL A 43 1.785 1.720 3.290 1.00 0.00 C ATOM 602 O VAL A 43 2.757 0.969 3.373 1.00 0.00 O ATOM 603 CB VAL A 43 0.133 1.504 1.432 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.287 1.038 0.558 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.175 0.870 0.985 1.00 0.00 C ATOM 0 H VAL A 43 -1.253 2.390 3.321 1.00 0.00 H new ATOM 0 HA VAL A 43 0.397 0.099 3.048 1.00 0.00 H new ATOM 0 HB VAL A 43 0.042 2.585 1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.073 1.275 -0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.203 1.543 0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.413 -0.039 0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.356 1.109 -0.063 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.115 -0.212 1.106 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.993 1.258 1.592 1.00 0.00 H new ATOM 615 N ALA A 44 1.860 3.027 3.519 1.00 0.00 N ATOM 616 CA ALA A 44 3.115 3.667 3.891 1.00 0.00 C ATOM 617 C ALA A 44 3.585 3.197 5.263 1.00 0.00 C ATOM 618 O ALA A 44 4.711 2.723 5.417 1.00 0.00 O ATOM 619 CB ALA A 44 2.961 5.181 3.873 1.00 0.00 C ATOM 0 H ALA A 44 1.066 3.663 3.453 1.00 0.00 H new ATOM 0 HA ALA A 44 3.871 3.381 3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.906 5.646 4.153 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.679 5.506 2.872 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.187 5.476 4.582 1.00 0.00 H new ATOM 625 N LYS A 45 2.717 3.333 6.260 1.00 0.00 N ATOM 626 CA LYS A 45 3.042 2.922 7.620 1.00 0.00 C ATOM 627 C LYS A 45 3.628 1.513 7.638 1.00 0.00 C ATOM 628 O LYS A 45 4.355 1.145 8.560 1.00 0.00 O ATOM 629 CB LYS A 45 1.794 2.977 8.504 1.00 0.00 C ATOM 630 CG LYS A 45 1.452 4.377 8.985 1.00 0.00 C ATOM 631 CD LYS A 45 2.073 4.668 10.341 1.00 0.00 C ATOM 632 CE LYS A 45 3.441 5.319 10.199 1.00 0.00 C ATOM 633 NZ LYS A 45 3.371 6.595 9.434 1.00 0.00 N ATOM 0 H LYS A 45 1.782 3.725 6.151 1.00 0.00 H new ATOM 0 HA LYS A 45 3.789 3.613 8.012 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.947 2.576 7.948 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.943 2.331 9.369 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.804 5.109 8.258 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.369 4.487 9.049 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.414 5.323 10.911 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.167 3.741 10.906 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.856 5.511 11.188 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.120 4.631 9.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.140 7.225 9.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.468 6.396 8.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.455 7.056 9.610 1.00 0.00 H new ATOM 647 N TYR A 46 3.308 0.732 6.613 1.00 0.00 N ATOM 648 CA TYR A 46 3.802 -0.636 6.511 1.00 0.00 C ATOM 649 C TYR A 46 5.060 -0.699 5.650 1.00 0.00 C ATOM 650 O TYR A 46 5.869 -1.618 5.778 1.00 0.00 O ATOM 651 CB TYR A 46 2.723 -1.548 5.925 1.00 0.00 C ATOM 652 CG TYR A 46 2.915 -3.009 6.263 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.970 -3.436 7.584 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.042 -3.964 5.261 1.00 0.00 C ATOM 655 CE1 TYR A 46 3.146 -4.770 7.898 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.217 -5.300 5.565 1.00 0.00 C ATOM 657 CZ TYR A 46 3.269 -5.698 6.885 1.00 0.00 C ATOM 658 OH TYR A 46 3.444 -7.027 7.193 1.00 0.00 O ATOM 0 H TYR A 46 2.709 1.023 5.841 1.00 0.00 H new ATOM 0 HA TYR A 46 4.053 -0.980 7.514 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.748 -1.224 6.290 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.712 -1.433 4.841 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.873 -2.712 8.380 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.003 -3.656 4.227 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.187 -5.084 8.930 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.313 -6.029 4.774 1.00 0.00 H new ATOM 0 HH TYR A 46 3.512 -7.548 6.366 1.00 0.00 H new ATOM 668 N PHE A 47 5.217 0.286 4.773 1.00 0.00 N ATOM 669 CA PHE A 47 6.376 0.344 3.889 1.00 0.00 C ATOM 670 C PHE A 47 7.128 1.661 4.064 1.00 0.00 C ATOM 671 O PHE A 47 7.728 2.174 3.121 1.00 0.00 O ATOM 672 CB PHE A 47 5.941 0.183 2.431 1.00 0.00 C ATOM 673 CG PHE A 47 5.154 -1.070 2.176 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.583 -2.288 2.679 1.00 0.00 C ATOM 675 CD2 PHE A 47 3.985 -1.031 1.432 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.860 -3.443 2.446 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.259 -2.183 1.196 1.00 0.00 C ATOM 678 CZ PHE A 47 3.698 -3.391 1.703 1.00 0.00 C ATOM 0 H PHE A 47 4.557 1.055 4.655 1.00 0.00 H new ATOM 0 HA PHE A 47 7.045 -0.475 4.154 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.340 1.045 2.142 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.826 0.183 1.794 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.492 -2.335 3.260 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.638 -0.090 1.032 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.204 -4.386 2.845 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.349 -2.139 0.616 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.133 -4.293 1.518 1.00 0.00 H new ATOM 688 N GLN A 48 7.090 2.200 5.279 1.00 0.00 N ATOM 689 CA GLN A 48 7.766 3.456 5.577 1.00 0.00 C ATOM 690 C GLN A 48 9.081 3.206 6.308 1.00 0.00 C ATOM 691 O GLN A 48 9.136 2.424 7.257 1.00 0.00 O ATOM 692 CB GLN A 48 6.863 4.358 6.422 1.00 0.00 C ATOM 693 CG GLN A 48 7.628 5.293 7.344 1.00 0.00 C ATOM 694 CD GLN A 48 8.378 6.373 6.590 1.00 0.00 C ATOM 695 OE1 GLN A 48 7.980 6.772 5.495 1.00 0.00 O ATOM 696 NE2 GLN A 48 9.470 6.853 7.173 1.00 0.00 N ATOM 0 H GLN A 48 6.599 1.786 6.071 1.00 0.00 H new ATOM 0 HA GLN A 48 7.985 3.955 4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.233 4.951 5.759 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.199 3.735 7.020 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.932 5.759 8.041 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.334 4.713 7.938 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.763 6.493 8.081 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.016 7.582 6.713 1.00 0.00 H new ATOM 755 N PRO A 53 9.714 -3.093 -0.110 1.00 0.00 N ATOM 756 CA PRO A 53 8.351 -3.357 0.359 1.00 0.00 C ATOM 757 C PRO A 53 7.904 -4.785 0.067 1.00 0.00 C ATOM 758 O PRO A 53 8.431 -5.438 -0.834 1.00 0.00 O ATOM 759 CB PRO A 53 7.503 -2.358 -0.433 1.00 0.00 C ATOM 760 CG PRO A 53 8.293 -2.086 -1.666 1.00 0.00 C ATOM 761 CD PRO A 53 9.738 -2.174 -1.261 1.00 0.00 C ATOM 0 HA PRO A 53 8.264 -3.248 1.440 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.524 -2.773 -0.673 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.331 -1.445 0.137 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.062 -2.812 -2.446 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.060 -1.100 -2.069 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.359 -2.559 -2.070 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.139 -1.198 -0.988 1.00 0.00 H new ATOM 769 N ARG A 54 6.929 -5.263 0.833 1.00 0.00 N ATOM 770 CA ARG A 54 6.412 -6.615 0.656 1.00 0.00 C ATOM 771 C ARG A 54 4.933 -6.684 1.027 1.00 0.00 C ATOM 772 O ARG A 54 4.549 -6.368 2.153 1.00 0.00 O ATOM 773 CB ARG A 54 7.209 -7.605 1.508 1.00 0.00 C ATOM 774 CG ARG A 54 8.695 -7.619 1.193 1.00 0.00 C ATOM 775 CD ARG A 54 9.364 -8.880 1.720 1.00 0.00 C ATOM 776 NE ARG A 54 10.612 -9.171 1.021 1.00 0.00 N ATOM 777 CZ ARG A 54 11.162 -10.379 0.970 1.00 0.00 C ATOM 778 NH1 ARG A 54 10.576 -11.403 1.575 1.00 0.00 N ATOM 779 NH2 ARG A 54 12.300 -10.565 0.313 1.00 0.00 N ATOM 0 H ARG A 54 6.481 -4.735 1.582 1.00 0.00 H new ATOM 0 HA ARG A 54 6.519 -6.883 -0.395 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.072 -7.358 2.561 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.805 -8.607 1.360 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.840 -7.552 0.115 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.170 -6.742 1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.564 -8.766 2.786 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.683 -9.724 1.612 1.00 0.00 H new ATOM 0 HE ARG A 54 11.088 -8.404 0.545 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.701 -11.264 2.081 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.000 -12.330 1.535 1.00 0.00 H new ATOM 0 HH21 ARG A 54 12.754 -9.780 -0.154 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.721 -11.493 0.275 1.00 0.00 H new ATOM 793 N CYS A 55 4.108 -7.098 0.071 1.00 0.00 N ATOM 794 CA CYS A 55 2.671 -7.207 0.295 1.00 0.00 C ATOM 795 C CYS A 55 2.379 -7.913 1.616 1.00 0.00 C ATOM 796 O CYS A 55 2.927 -8.975 1.916 1.00 0.00 O ATOM 797 CB CYS A 55 2.010 -7.965 -0.858 1.00 0.00 C ATOM 798 SG CYS A 55 0.196 -8.071 -0.735 1.00 0.00 S ATOM 0 H CYS A 55 4.410 -7.364 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 55 2.258 -6.199 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.272 -7.477 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.420 -8.974 -0.898 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.324 -8.012 -1.925 1.00 0.00 H new ATOM 803 N PRO A 56 1.495 -7.312 2.426 1.00 0.00 N ATOM 804 CA PRO A 56 1.110 -7.865 3.728 1.00 0.00 C ATOM 805 C PRO A 56 0.272 -9.132 3.593 1.00 0.00 C ATOM 806 O PRO A 56 -0.082 -9.763 4.590 1.00 0.00 O ATOM 807 CB PRO A 56 0.283 -6.742 4.359 1.00 0.00 C ATOM 808 CG PRO A 56 -0.249 -5.967 3.204 1.00 0.00 C ATOM 809 CD PRO A 56 0.804 -6.045 2.133 1.00 0.00 C ATOM 0 HA PRO A 56 1.977 -8.159 4.320 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.524 -7.142 4.973 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.896 -6.116 5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.193 -6.386 2.855 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.444 -4.932 3.485 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.364 -6.049 1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.486 -5.196 2.177 1.00 0.00 H new ATOM 817 N HIS A 57 -0.042 -9.500 2.355 1.00 0.00 N ATOM 818 CA HIS A 57 -0.837 -10.694 2.091 1.00 0.00 C ATOM 819 C HIS A 57 0.039 -11.826 1.564 1.00 0.00 C ATOM 820 O HIS A 57 0.265 -12.822 2.251 1.00 0.00 O ATOM 821 CB HIS A 57 -1.946 -10.381 1.086 1.00 0.00 C ATOM 822 CG HIS A 57 -2.956 -11.478 0.948 1.00 0.00 C ATOM 823 ND1 HIS A 57 -3.088 -12.449 0.014 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.991 -11.665 1.840 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -4.187 -13.197 0.355 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.714 -12.704 1.462 1.00 0.00 N flip ATOM 0 H HIS A 57 0.242 -8.989 1.519 1.00 0.00 H new ATOM 0 HA HIS A 57 -1.287 -11.015 3.030 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.454 -9.467 1.392 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.498 -10.186 0.112 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.181 -11.057 2.712 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.560 -14.050 -0.192 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.538 -13.064 1.943 1.00 0.00 H new ATOM 834 N CYS A 58 0.531 -11.666 0.340 1.00 0.00 N ATOM 835 CA CYS A 58 1.382 -12.673 -0.281 1.00 0.00 C ATOM 836 C CYS A 58 2.829 -12.522 0.179 1.00 0.00 C ATOM 837 O CYS A 58 3.547 -13.508 0.339 1.00 0.00 O ATOM 838 CB CYS A 58 1.306 -12.566 -1.805 1.00 0.00 C ATOM 839 SG CYS A 58 1.592 -10.886 -2.448 1.00 0.00 S ATOM 0 H CYS A 58 0.354 -10.847 -0.242 1.00 0.00 H new ATOM 0 HA CYS A 58 1.023 -13.655 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.041 -13.241 -2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.324 -12.907 -2.134 1.00 0.00 H new ATOM 0 HG CYS A 58 0.864 -10.038 -1.784 1.00 0.00 H new ATOM 844 N ASN A 59 3.250 -11.279 0.390 1.00 0.00 N ATOM 845 CA ASN A 59 4.611 -10.997 0.832 1.00 0.00 C ATOM 846 C ASN A 59 5.622 -11.372 -0.248 1.00 0.00 C ATOM 847 O ASN A 59 6.617 -12.043 0.025 1.00 0.00 O ATOM 848 CB ASN A 59 4.919 -11.760 2.121 1.00 0.00 C ATOM 849 CG ASN A 59 6.092 -11.166 2.878 1.00 0.00 C ATOM 850 OD1 ASN A 59 6.177 -9.952 3.059 1.00 0.00 O ATOM 851 ND2 ASN A 59 7.002 -12.023 3.326 1.00 0.00 N ATOM 0 H ASN A 59 2.668 -10.451 0.262 1.00 0.00 H new ATOM 0 HA ASN A 59 4.690 -9.927 1.023 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.037 -11.756 2.762 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.135 -12.801 1.881 1.00 0.00 H new ATOM 0 HD21 ASN A 59 7.812 -11.682 3.844 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.891 -13.022 3.153 1.00 0.00 H new ATOM 858 N ASP A 60 5.359 -10.934 -1.474 1.00 0.00 N ATOM 859 CA ASP A 60 6.246 -11.222 -2.596 1.00 0.00 C ATOM 860 C ASP A 60 6.962 -9.958 -3.061 1.00 0.00 C ATOM 861 O ASP A 60 8.190 -9.879 -3.026 1.00 0.00 O ATOM 862 CB ASP A 60 5.456 -11.831 -3.755 1.00 0.00 C ATOM 863 CG ASP A 60 4.998 -13.247 -3.463 1.00 0.00 C ATOM 864 OD1 ASP A 60 5.851 -14.083 -3.101 1.00 0.00 O ATOM 865 OD2 ASP A 60 3.786 -13.518 -3.597 1.00 0.00 O ATOM 0 H ASP A 60 4.539 -10.378 -1.717 1.00 0.00 H new ATOM 0 HA ASP A 60 6.995 -11.939 -2.260 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.587 -11.207 -3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 60 6.074 -11.830 -4.653 1.00 0.00 H new ATOM 870 N TYR A 61 6.186 -8.971 -3.496 1.00 0.00 N ATOM 871 CA TYR A 61 6.746 -7.712 -3.972 1.00 0.00 C ATOM 872 C TYR A 61 5.640 -6.713 -4.299 1.00 0.00 C ATOM 873 O TYR A 61 4.628 -7.067 -4.903 1.00 0.00 O ATOM 874 CB TYR A 61 7.616 -7.950 -5.207 1.00 0.00 C ATOM 875 CG TYR A 61 8.341 -6.713 -5.685 1.00 0.00 C ATOM 876 CD1 TYR A 61 9.530 -6.308 -5.090 1.00 0.00 C ATOM 877 CD2 TYR A 61 7.838 -5.948 -6.730 1.00 0.00 C ATOM 878 CE1 TYR A 61 10.197 -5.178 -5.522 1.00 0.00 C ATOM 879 CE2 TYR A 61 8.499 -4.817 -7.170 1.00 0.00 C ATOM 880 CZ TYR A 61 9.677 -4.436 -6.563 1.00 0.00 C ATOM 881 OH TYR A 61 10.338 -3.310 -6.997 1.00 0.00 O ATOM 0 H TYR A 61 5.168 -9.019 -3.529 1.00 0.00 H new ATOM 0 HA TYR A 61 7.364 -7.295 -3.177 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.348 -8.725 -4.981 1.00 0.00 H new ATOM 0 HB3 TYR A 61 6.990 -8.329 -6.015 1.00 0.00 H new ATOM 0 HD1 TYR A 61 9.940 -6.887 -4.276 1.00 0.00 H new ATOM 0 HD2 TYR A 61 6.915 -6.242 -7.207 1.00 0.00 H new ATOM 0 HE1 TYR A 61 11.120 -4.877 -5.048 1.00 0.00 H new ATOM 0 HE2 TYR A 61 8.095 -4.235 -7.985 1.00 0.00 H new ATOM 0 HH TYR A 61 9.841 -2.903 -7.737 1.00 0.00 H new ATOM 891 N TRP A 62 5.843 -5.464 -3.897 1.00 0.00 N ATOM 892 CA TRP A 62 4.864 -4.412 -4.148 1.00 0.00 C ATOM 893 C TRP A 62 5.046 -3.820 -5.541 1.00 0.00 C ATOM 894 O TRP A 62 6.047 -3.168 -5.838 1.00 0.00 O ATOM 895 CB TRP A 62 4.985 -3.312 -3.092 1.00 0.00 C ATOM 896 CG TRP A 62 3.734 -2.502 -2.931 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.588 -1.165 -3.166 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.455 -2.978 -2.498 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.294 -0.781 -2.905 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.580 -1.875 -2.495 1.00 0.00 C ATOM 901 CE3 TRP A 62 1.964 -4.229 -2.116 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.243 -1.987 -2.122 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.637 -4.339 -1.746 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.211 -3.224 -1.752 1.00 0.00 C ATOM 0 H TRP A 62 6.676 -5.155 -3.396 1.00 0.00 H new ATOM 0 HA TRP A 62 3.869 -4.854 -4.089 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.242 -3.765 -2.134 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.807 -2.648 -3.362 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.373 -0.506 -3.507 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.926 0.165 -3.001 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.610 -5.095 -2.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.412 -1.128 -2.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.247 -5.301 -1.447 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.244 -3.343 -1.459 1.00 0.00 H new ATOM 915 N PRO A 63 4.057 -4.049 -6.417 1.00 0.00 N ATOM 916 CA PRO A 63 4.085 -3.546 -7.793 1.00 0.00 C ATOM 917 C PRO A 63 3.924 -2.031 -7.860 1.00 0.00 C ATOM 918 O PRO A 63 4.700 -1.343 -8.524 1.00 0.00 O ATOM 919 CB PRO A 63 2.889 -4.240 -8.449 1.00 0.00 C ATOM 920 CG PRO A 63 1.961 -4.541 -7.324 1.00 0.00 C ATOM 921 CD PRO A 63 2.834 -4.818 -6.131 1.00 0.00 C ATOM 0 HA PRO A 63 5.037 -3.753 -8.283 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.416 -3.596 -9.191 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.194 -5.150 -8.965 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.294 -3.701 -7.133 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.332 -5.401 -7.556 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.362 -4.493 -5.204 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.044 -5.882 -6.025 1.00 0.00 H new ATOM 929 N HIS A 64 2.913 -1.517 -7.167 1.00 0.00 N ATOM 930 CA HIS A 64 2.651 -0.082 -7.147 1.00 0.00 C ATOM 931 C HIS A 64 3.703 0.650 -6.319 1.00 0.00 C ATOM 932 O HIS A 64 4.611 0.032 -5.765 1.00 0.00 O ATOM 933 CB HIS A 64 1.258 0.196 -6.582 1.00 0.00 C ATOM 934 CG HIS A 64 0.708 1.533 -6.974 1.00 0.00 C ATOM 935 ND1 HIS A 64 0.529 2.663 -6.251 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 0.267 1.821 -8.248 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -0.011 3.604 -7.092 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 -0.159 3.071 -8.292 1.00 0.00 N flip ATOM 0 H HIS A 64 2.262 -2.072 -6.612 1.00 0.00 H new ATOM 0 HA HIS A 64 2.699 0.285 -8.172 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.575 -0.582 -6.922 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.297 0.133 -5.495 1.00 0.00 H new ATOM 0 HD2 HIS A 64 0.269 1.133 -9.080 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -0.272 4.615 -6.818 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -0.538 3.544 -9.113 1.00 0.00 H new ATOM 946 N GLU A 65 3.574 1.971 -6.242 1.00 0.00 N ATOM 947 CA GLU A 65 4.516 2.787 -5.484 1.00 0.00 C ATOM 948 C GLU A 65 4.055 2.946 -4.038 1.00 0.00 C ATOM 949 O GLU A 65 2.915 2.628 -3.700 1.00 0.00 O ATOM 950 CB GLU A 65 4.673 4.163 -6.135 1.00 0.00 C ATOM 951 CG GLU A 65 3.438 5.039 -6.012 1.00 0.00 C ATOM 952 CD GLU A 65 3.540 6.311 -6.831 1.00 0.00 C ATOM 953 OE1 GLU A 65 4.223 7.254 -6.379 1.00 0.00 O ATOM 954 OE2 GLU A 65 2.939 6.363 -7.924 1.00 0.00 O ATOM 0 H GLU A 65 2.827 2.498 -6.695 1.00 0.00 H new ATOM 0 HA GLU A 65 5.481 2.280 -5.487 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.519 4.677 -5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 65 4.911 4.031 -7.191 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.563 4.474 -6.333 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.284 5.297 -4.964 1.00 0.00 H new ATOM 961 N ILE A 66 4.950 3.441 -3.189 1.00 0.00 N ATOM 962 CA ILE A 66 4.636 3.643 -1.780 1.00 0.00 C ATOM 963 C ILE A 66 4.191 5.077 -1.517 1.00 0.00 C ATOM 964 O ILE A 66 4.871 6.040 -1.873 1.00 0.00 O ATOM 965 CB ILE A 66 5.844 3.319 -0.882 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.334 1.893 -1.143 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.478 3.499 0.583 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.220 0.869 -1.180 1.00 0.00 C ATOM 0 H ILE A 66 5.898 3.709 -3.453 1.00 0.00 H new ATOM 0 HA ILE A 66 3.821 2.962 -1.537 1.00 0.00 H new ATOM 0 HB ILE A 66 6.652 4.010 -1.122 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.870 1.869 -2.092 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.047 1.615 -0.367 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.342 3.266 1.205 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.172 4.531 0.758 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.657 2.829 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.640 -0.119 -1.369 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.698 0.864 -0.223 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.518 1.123 -1.975 1.00 0.00 H new ATOM 980 N PRO A 67 3.022 5.226 -0.876 1.00 0.00 N ATOM 981 CA PRO A 67 2.461 6.540 -0.547 1.00 0.00 C ATOM 982 C PRO A 67 3.259 7.256 0.537 1.00 0.00 C ATOM 983 O PRO A 67 4.015 6.632 1.281 1.00 0.00 O ATOM 984 CB PRO A 67 1.053 6.209 -0.045 1.00 0.00 C ATOM 985 CG PRO A 67 1.150 4.809 0.456 1.00 0.00 C ATOM 986 CD PRO A 67 2.159 4.123 -0.422 1.00 0.00 C ATOM 0 HA PRO A 67 2.475 7.215 -1.403 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.744 6.892 0.746 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.317 6.293 -0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.464 4.789 1.500 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.183 4.308 0.404 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.724 3.371 0.128 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.683 3.614 -1.260 1.00 0.00 H new ATOM 994 N LYS A 68 3.084 8.571 0.622 1.00 0.00 N ATOM 995 CA LYS A 68 3.786 9.373 1.617 1.00 0.00 C ATOM 996 C LYS A 68 2.809 9.956 2.633 1.00 0.00 C ATOM 997 O LYS A 68 1.644 10.197 2.320 1.00 0.00 O ATOM 998 CB LYS A 68 4.564 10.502 0.935 1.00 0.00 C ATOM 999 CG LYS A 68 5.976 10.111 0.534 1.00 0.00 C ATOM 1000 CD LYS A 68 6.437 10.876 -0.696 1.00 0.00 C ATOM 1001 CE LYS A 68 7.025 12.228 -0.323 1.00 0.00 C ATOM 1002 NZ LYS A 68 8.450 12.117 0.095 1.00 0.00 N ATOM 0 H LYS A 68 2.462 9.103 0.014 1.00 0.00 H new ATOM 0 HA LYS A 68 4.486 8.724 2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.019 10.823 0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.610 11.358 1.608 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.658 10.306 1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.015 9.040 0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.183 10.289 -1.233 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.595 11.018 -1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.948 12.905 -1.174 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.442 12.667 0.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 8.814 13.060 0.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.521 11.491 0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 9.011 11.722 -0.687 1.00 0.00 H new