USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=16 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 : amide:sc= -3.29! C(o=-10!,f=-12!) USER MOD Set 1.2: A 31 CYS SG : rot 155:sc= 0.0843 USER MOD Set 1.3: A 34 CYS SG : rot 158:sc= -3.79! USER MOD Set 1.4: A 55 CYS SG : rot -21:sc= -0.182 USER MOD Set 1.5: A 57 HIS :FLIP no HD1:sc= -1.73! C(o=-13!,f=-10!) USER MOD Set 1.6: A 58 CYS SG : rot -57:sc= -1.55 USER MOD Set 2.1: A 29 GLN : amide:sc= -0.275 K(o=-1.5,f=-3.3!) USER MOD Set 2.2: A 64 HIS : no HD1:sc= -1.25 X(o=-1.5,f=-1.2) USER MOD Set 3.1: A 18 CYS SG : rot 146:sc= -0.347 USER MOD Set 3.2: A 21 CYS SG : rot -57:sc= -0.664 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -2.42! C(o=-5.2!,f=-7.6!) USER MOD Set 3.4: A 42 CYS SG : rot -168:sc= -1.76! USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.0697 F(o=-0.92,f=-0.07) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -2.39! C(o=-2.4!,f=-4!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -117:sc= -2.33! (180deg=-4.86!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.129 K(o=-0.13,f=-2.1!) USER MOD Single : A 59 ASN : amide:sc= -2.08 K(o=-2.1,f=-8!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0123) USER MOD ----------------------------------------------------------------- ATOM 214 N ILE A 17 -11.644 -4.989 1.195 1.00 0.00 N ATOM 215 CA ILE A 17 -11.285 -4.698 2.577 1.00 0.00 C ATOM 216 C ILE A 17 -9.781 -4.502 2.726 1.00 0.00 C ATOM 217 O ILE A 17 -8.988 -5.147 2.038 1.00 0.00 O ATOM 218 CB ILE A 17 -11.741 -5.823 3.525 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.266 -5.953 3.503 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.248 -5.556 4.940 1.00 0.00 C ATOM 221 CD1 ILE A 17 -13.984 -4.723 4.011 1.00 0.00 C ATOM 0 HA ILE A 17 -11.797 -3.775 2.848 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.310 -6.763 3.182 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.590 -6.158 2.483 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.558 -6.811 4.109 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.578 -6.360 5.598 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.159 -5.509 4.943 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.653 -4.608 5.294 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.061 -4.886 3.967 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.688 -4.529 5.042 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.721 -3.866 3.391 1.00 0.00 H new ATOM 233 N CYS A 18 -9.392 -3.608 3.629 1.00 0.00 N ATOM 234 CA CYS A 18 -7.982 -3.327 3.870 1.00 0.00 C ATOM 235 C CYS A 18 -7.279 -4.544 4.465 1.00 0.00 C ATOM 236 O CYS A 18 -7.925 -5.487 4.918 1.00 0.00 O ATOM 237 CB CYS A 18 -7.833 -2.128 4.809 1.00 0.00 C ATOM 238 SG CYS A 18 -6.154 -1.422 4.852 1.00 0.00 S ATOM 0 H CYS A 18 -10.034 -3.065 4.206 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.515 -3.091 2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.534 -1.352 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.114 -2.433 5.817 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.229 -0.134 5.013 1.00 0.00 H new ATOM 243 N ASN A 19 -5.950 -4.513 4.461 1.00 0.00 N ATOM 244 CA ASN A 19 -5.158 -5.613 5.000 1.00 0.00 C ATOM 245 C ASN A 19 -4.429 -5.187 6.271 1.00 0.00 C ATOM 246 O ASN A 19 -3.995 -6.026 7.060 1.00 0.00 O ATOM 247 CB ASN A 19 -4.149 -6.100 3.959 1.00 0.00 C ATOM 248 CG ASN A 19 -4.663 -7.287 3.167 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.041 -8.349 3.145 1.00 0.00 O ATOM 250 ND2 ASN A 19 -5.804 -7.111 2.511 1.00 0.00 N ATOM 0 H ASN A 19 -5.399 -3.739 4.091 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.837 -6.429 5.248 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.914 -5.284 3.275 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.220 -6.375 4.458 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.199 -7.874 1.961 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.286 -6.213 2.558 1.00 0.00 H new ATOM 257 N ILE A 20 -4.300 -3.878 6.461 1.00 0.00 N ATOM 258 CA ILE A 20 -3.625 -3.341 7.637 1.00 0.00 C ATOM 259 C ILE A 20 -4.619 -3.050 8.756 1.00 0.00 C ATOM 260 O ILE A 20 -4.361 -3.345 9.923 1.00 0.00 O ATOM 261 CB ILE A 20 -2.854 -2.050 7.302 1.00 0.00 C ATOM 262 CG1 ILE A 20 -1.786 -2.329 6.242 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.222 -1.470 8.559 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.768 -3.365 6.668 1.00 0.00 C ATOM 0 H ILE A 20 -4.653 -3.170 5.817 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.918 -4.101 7.971 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.555 -1.318 6.900 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.273 -2.665 5.327 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.269 -1.399 6.005 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.681 -0.558 8.307 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.002 -1.240 9.285 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.530 -2.196 8.987 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.042 -3.512 5.868 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.254 -3.022 7.566 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.274 -4.308 6.877 1.00 0.00 H new ATOM 276 N CYS A 21 -5.758 -2.470 8.392 1.00 0.00 N ATOM 277 CA CYS A 21 -6.793 -2.140 9.365 1.00 0.00 C ATOM 278 C CYS A 21 -8.039 -2.993 9.144 1.00 0.00 C ATOM 279 O CYS A 21 -8.884 -3.118 10.031 1.00 0.00 O ATOM 280 CB CYS A 21 -7.155 -0.656 9.272 1.00 0.00 C ATOM 281 SG CYS A 21 -7.980 -0.188 7.717 1.00 0.00 S ATOM 0 H CYS A 21 -5.988 -2.219 7.430 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.401 -2.350 10.360 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.806 -0.399 10.108 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.246 -0.064 9.381 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.225 -0.515 6.710 1.00 0.00 H new ATOM 286 N HIS A 22 -8.146 -3.579 7.956 1.00 0.00 N ATOM 287 CA HIS A 22 -9.287 -4.421 7.618 1.00 0.00 C ATOM 288 C HIS A 22 -10.570 -3.598 7.556 1.00 0.00 C ATOM 289 O HIS A 22 -11.655 -4.098 7.851 1.00 0.00 O ATOM 290 CB HIS A 22 -9.439 -5.546 8.643 1.00 0.00 C ATOM 291 CG HIS A 22 -9.962 -6.822 8.059 1.00 0.00 C ATOM 292 ND1 HIS A 22 -9.605 -7.495 6.940 1.00 0.00 N flip ATOM 293 CD2 HIS A 22 -10.978 -7.553 8.637 1.00 0.00 C flip ATOM 294 CE1 HIS A 22 -10.402 -8.611 6.865 1.00 0.00 C flip ATOM 295 NE2 HIS A 22 -11.222 -8.622 7.900 1.00 0.00 N flip ATOM 0 H HIS A 22 -7.456 -3.486 7.211 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.107 -4.856 6.635 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.471 -5.738 9.106 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.111 -5.216 9.435 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.494 -7.293 9.549 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.364 -9.358 6.086 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.924 -9.335 8.097 1.00 0.00 H new ATOM 303 N SER A 23 -10.438 -2.333 7.169 1.00 0.00 N ATOM 304 CA SER A 23 -11.586 -1.439 7.073 1.00 0.00 C ATOM 305 C SER A 23 -12.046 -1.301 5.625 1.00 0.00 C ATOM 306 O SER A 23 -11.322 -1.656 4.694 1.00 0.00 O ATOM 307 CB SER A 23 -11.237 -0.063 7.643 1.00 0.00 C ATOM 308 OG SER A 23 -12.382 0.566 8.193 1.00 0.00 O ATOM 0 H SER A 23 -9.547 -1.904 6.917 1.00 0.00 H new ATOM 0 HA SER A 23 -12.401 -1.869 7.656 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.471 -0.168 8.412 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.816 0.564 6.857 1.00 0.00 H new ATOM 0 HG SER A 23 -12.133 1.443 8.552 1.00 0.00 H new ATOM 314 N LEU A 24 -13.255 -0.782 5.442 1.00 0.00 N ATOM 315 CA LEU A 24 -13.814 -0.595 4.107 1.00 0.00 C ATOM 316 C LEU A 24 -13.110 0.543 3.376 1.00 0.00 C ATOM 317 O LEU A 24 -12.971 1.645 3.908 1.00 0.00 O ATOM 318 CB LEU A 24 -15.314 -0.309 4.197 1.00 0.00 C ATOM 319 CG LEU A 24 -16.119 -0.538 2.917 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.537 0.271 1.768 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.152 -2.019 2.566 1.00 0.00 C ATOM 0 H LEU A 24 -13.867 -0.483 6.201 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.659 -1.514 3.543 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.736 -0.934 4.984 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.448 0.728 4.506 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.142 -0.202 3.089 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.123 0.095 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -15.566 1.331 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.505 -0.033 1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.729 -2.164 1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.135 -2.380 2.414 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.616 -2.576 3.380 1.00 0.00 H new ATOM 333 N LEU A 25 -12.669 0.270 2.153 1.00 0.00 N ATOM 334 CA LEU A 25 -11.981 1.272 1.347 1.00 0.00 C ATOM 335 C LEU A 25 -12.543 1.310 -0.071 1.00 0.00 C ATOM 336 O LEU A 25 -13.218 0.378 -0.506 1.00 0.00 O ATOM 337 CB LEU A 25 -10.480 0.979 1.305 1.00 0.00 C ATOM 338 CG LEU A 25 -10.084 -0.436 0.880 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.427 -0.669 -0.583 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.601 -0.671 1.126 1.00 0.00 C ATOM 0 H LEU A 25 -12.776 -0.637 1.698 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.142 2.246 1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.011 1.687 0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.065 1.169 2.295 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.649 -1.148 1.482 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.138 -1.681 -0.868 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.500 -0.543 -0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.889 0.049 -1.202 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.337 -1.683 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.018 0.048 0.550 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.384 -0.547 2.187 1.00 0.00 H new ATOM 352 N ILE A 26 -12.257 2.393 -0.786 1.00 0.00 N ATOM 353 CA ILE A 26 -12.732 2.551 -2.155 1.00 0.00 C ATOM 354 C ILE A 26 -11.595 2.956 -3.087 1.00 0.00 C ATOM 355 O ILE A 26 -11.462 2.421 -4.188 1.00 0.00 O ATOM 356 CB ILE A 26 -13.853 3.602 -2.245 1.00 0.00 C ATOM 357 CG1 ILE A 26 -15.043 3.186 -1.377 1.00 0.00 C ATOM 358 CG2 ILE A 26 -14.286 3.793 -3.691 1.00 0.00 C ATOM 359 CD1 ILE A 26 -16.076 4.277 -1.204 1.00 0.00 C ATOM 0 H ILE A 26 -11.699 3.174 -0.440 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.127 1.584 -2.465 1.00 0.00 H new ATOM 0 HB ILE A 26 -13.470 4.552 -1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -15.520 2.313 -1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -14.678 2.884 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -15.079 4.539 -3.738 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.436 4.130 -4.284 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -14.654 2.847 -4.089 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -16.890 3.911 -0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -15.614 5.143 -0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -16.469 4.564 -2.179 1.00 0.00 H new ATOM 371 N GLN A 27 -10.777 3.902 -2.638 1.00 0.00 N ATOM 372 CA GLN A 27 -9.650 4.377 -3.432 1.00 0.00 C ATOM 373 C GLN A 27 -8.366 4.376 -2.610 1.00 0.00 C ATOM 374 O GLN A 27 -8.271 5.053 -1.587 1.00 0.00 O ATOM 375 CB GLN A 27 -9.930 5.785 -3.961 1.00 0.00 C ATOM 376 CG GLN A 27 -10.196 6.805 -2.866 1.00 0.00 C ATOM 377 CD GLN A 27 -8.930 7.485 -2.382 1.00 0.00 C ATOM 378 OE1 GLN A 27 -7.957 7.614 -3.127 1.00 0.00 O ATOM 379 NE2 GLN A 27 -8.936 7.925 -1.130 1.00 0.00 N ATOM 0 H GLN A 27 -10.873 4.355 -1.729 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.520 3.698 -4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.079 6.117 -4.556 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.791 5.749 -4.629 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.890 7.559 -3.238 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.683 6.311 -2.025 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.764 7.797 -0.548 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.113 8.391 -0.749 1.00 0.00 H new ATOM 388 N GLY A 28 -7.378 3.611 -3.065 1.00 0.00 N ATOM 389 CA GLY A 28 -6.112 3.536 -2.359 1.00 0.00 C ATOM 390 C GLY A 28 -5.076 2.724 -3.111 1.00 0.00 C ATOM 391 O GLY A 28 -4.968 2.824 -4.332 1.00 0.00 O ATOM 0 H GLY A 28 -7.432 3.042 -3.910 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.730 4.544 -2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.273 3.093 -1.376 1.00 0.00 H new ATOM 395 N GLN A 29 -4.313 1.919 -2.379 1.00 0.00 N ATOM 396 CA GLN A 29 -3.279 1.088 -2.985 1.00 0.00 C ATOM 397 C GLN A 29 -3.746 -0.359 -3.108 1.00 0.00 C ATOM 398 O GLN A 29 -4.352 -0.906 -2.187 1.00 0.00 O ATOM 399 CB GLN A 29 -1.994 1.153 -2.158 1.00 0.00 C ATOM 400 CG GLN A 29 -1.634 2.558 -1.702 1.00 0.00 C ATOM 401 CD GLN A 29 -1.579 3.548 -2.849 1.00 0.00 C ATOM 402 OE1 GLN A 29 -2.328 4.525 -2.878 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.689 3.300 -3.803 1.00 0.00 N ATOM 0 H GLN A 29 -4.391 1.824 -1.366 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.079 1.472 -3.985 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.102 0.513 -1.283 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.171 0.750 -2.748 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.367 2.897 -0.969 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.667 2.536 -1.199 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.088 2.478 -3.739 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.606 3.931 -4.600 1.00 0.00 H new ATOM 412 N SER A 30 -3.459 -0.973 -4.252 1.00 0.00 N ATOM 413 CA SER A 30 -3.853 -2.355 -4.497 1.00 0.00 C ATOM 414 C SER A 30 -2.635 -3.221 -4.804 1.00 0.00 C ATOM 415 O SER A 30 -1.567 -2.712 -5.145 1.00 0.00 O ATOM 416 CB SER A 30 -4.849 -2.426 -5.657 1.00 0.00 C ATOM 417 OG SER A 30 -4.194 -2.256 -6.902 1.00 0.00 O ATOM 0 H SER A 30 -2.955 -0.535 -5.023 1.00 0.00 H new ATOM 0 HA SER A 30 -4.330 -2.736 -3.594 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.363 -3.387 -5.641 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.610 -1.655 -5.535 1.00 0.00 H new ATOM 0 HG SER A 30 -4.851 -2.307 -7.627 1.00 0.00 H new ATOM 423 N CYS A 31 -2.804 -4.533 -4.679 1.00 0.00 N ATOM 424 CA CYS A 31 -1.720 -5.472 -4.942 1.00 0.00 C ATOM 425 C CYS A 31 -1.974 -6.250 -6.230 1.00 0.00 C ATOM 426 O CYS A 31 -2.954 -6.986 -6.338 1.00 0.00 O ATOM 427 CB CYS A 31 -1.563 -6.443 -3.770 1.00 0.00 C ATOM 428 SG CYS A 31 -0.101 -7.523 -3.890 1.00 0.00 S ATOM 0 H CYS A 31 -3.681 -4.970 -4.397 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.799 -4.901 -5.059 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.504 -5.871 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.456 -7.064 -3.705 1.00 0.00 H new ATOM 0 HG CYS A 31 0.258 -7.901 -2.699 1.00 0.00 H new ATOM 433 N GLU A 32 -1.084 -6.079 -7.203 1.00 0.00 N ATOM 434 CA GLU A 32 -1.213 -6.765 -8.483 1.00 0.00 C ATOM 435 C GLU A 32 -0.633 -8.175 -8.407 1.00 0.00 C ATOM 436 O GLU A 32 -0.137 -8.710 -9.399 1.00 0.00 O ATOM 437 CB GLU A 32 -0.508 -5.971 -9.585 1.00 0.00 C ATOM 438 CG GLU A 32 -1.328 -4.808 -10.117 1.00 0.00 C ATOM 439 CD GLU A 32 -1.044 -4.513 -11.577 1.00 0.00 C ATOM 440 OE1 GLU A 32 -0.856 -5.475 -12.350 1.00 0.00 O ATOM 441 OE2 GLU A 32 -1.010 -3.320 -11.946 1.00 0.00 O ATOM 0 H GLU A 32 -0.267 -5.472 -7.129 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.274 -6.840 -8.720 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.438 -5.591 -9.199 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.269 -6.643 -10.409 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.388 -5.030 -9.995 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.118 -3.919 -9.523 1.00 0.00 H new ATOM 448 N THR A 33 -0.699 -8.771 -7.220 1.00 0.00 N ATOM 449 CA THR A 33 -0.180 -10.117 -7.012 1.00 0.00 C ATOM 450 C THR A 33 -1.275 -11.060 -6.527 1.00 0.00 C ATOM 451 O THR A 33 -1.541 -12.090 -7.147 1.00 0.00 O ATOM 452 CB THR A 33 0.975 -10.122 -5.993 1.00 0.00 C ATOM 453 OG1 THR A 33 2.030 -9.266 -6.444 1.00 0.00 O ATOM 454 CG2 THR A 33 1.511 -11.532 -5.789 1.00 0.00 C ATOM 0 H THR A 33 -1.107 -8.343 -6.389 1.00 0.00 H new ATOM 0 HA THR A 33 0.194 -10.464 -7.975 1.00 0.00 H new ATOM 0 HB THR A 33 0.592 -9.755 -5.041 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.760 -9.273 -5.790 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.326 -11.510 -5.065 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.713 -12.175 -5.417 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.879 -11.922 -6.738 1.00 0.00 H new ATOM 462 N CYS A 34 -1.908 -10.702 -5.415 1.00 0.00 N ATOM 463 CA CYS A 34 -2.975 -11.516 -4.846 1.00 0.00 C ATOM 464 C CYS A 34 -4.332 -10.842 -5.034 1.00 0.00 C ATOM 465 O CYS A 34 -5.297 -11.475 -5.462 1.00 0.00 O ATOM 466 CB CYS A 34 -2.718 -11.763 -3.358 1.00 0.00 C ATOM 467 SG CYS A 34 -2.581 -10.243 -2.364 1.00 0.00 S ATOM 0 H CYS A 34 -1.700 -9.853 -4.890 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.988 -12.472 -5.369 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.526 -12.375 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.799 -12.339 -3.250 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.836 -10.515 -1.118 1.00 0.00 H new ATOM 472 N GLY A 35 -4.397 -9.554 -4.711 1.00 0.00 N ATOM 473 CA GLY A 35 -5.639 -8.816 -4.851 1.00 0.00 C ATOM 474 C GLY A 35 -6.068 -8.152 -3.558 1.00 0.00 C ATOM 475 O GLY A 35 -7.250 -8.151 -3.216 1.00 0.00 O ATOM 0 H GLY A 35 -3.612 -9.009 -4.355 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.522 -8.057 -5.624 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.425 -9.493 -5.186 1.00 0.00 H new ATOM 479 N ILE A 36 -5.105 -7.588 -2.837 1.00 0.00 N ATOM 480 CA ILE A 36 -5.389 -6.919 -1.574 1.00 0.00 C ATOM 481 C ILE A 36 -5.155 -5.416 -1.683 1.00 0.00 C ATOM 482 O ILE A 36 -4.244 -4.968 -2.379 1.00 0.00 O ATOM 483 CB ILE A 36 -4.523 -7.480 -0.431 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.046 -7.169 -0.682 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.738 -8.980 -0.291 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.593 -5.858 -0.080 1.00 0.00 C ATOM 0 H ILE A 36 -4.121 -7.581 -3.106 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.439 -7.106 -1.348 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.823 -7.001 0.501 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.439 -7.976 -0.273 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.865 -7.147 -1.757 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.119 -9.362 0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.787 -9.178 -0.072 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.462 -9.476 -1.222 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.536 -5.704 -0.298 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.175 -5.041 -0.507 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.741 -5.883 1.000 1.00 0.00 H new ATOM 498 N ARG A 37 -5.984 -4.642 -0.990 1.00 0.00 N ATOM 499 CA ARG A 37 -5.867 -3.188 -1.008 1.00 0.00 C ATOM 500 C ARG A 37 -5.538 -2.652 0.382 1.00 0.00 C ATOM 501 O ARG A 37 -5.954 -3.219 1.391 1.00 0.00 O ATOM 502 CB ARG A 37 -7.164 -2.557 -1.517 1.00 0.00 C ATOM 503 CG ARG A 37 -7.477 -2.892 -2.966 1.00 0.00 C ATOM 504 CD ARG A 37 -8.400 -1.856 -3.590 1.00 0.00 C ATOM 505 NE ARG A 37 -7.657 -0.748 -4.183 1.00 0.00 N ATOM 506 CZ ARG A 37 -8.140 0.028 -5.147 1.00 0.00 C ATOM 507 NH1 ARG A 37 -9.358 -0.183 -5.625 1.00 0.00 N ATOM 508 NH2 ARG A 37 -7.403 1.017 -5.636 1.00 0.00 N ATOM 0 H ARG A 37 -6.744 -4.997 -0.409 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.053 -2.922 -1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -7.991 -2.890 -0.889 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.098 -1.474 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.550 -2.946 -3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -7.943 -3.876 -3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.014 -2.331 -4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.080 -1.471 -2.830 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.716 -0.559 -3.838 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.927 -0.943 -5.253 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.726 0.415 -6.365 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.465 1.182 -5.272 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.775 1.612 -6.376 1.00 0.00 H new ATOM 522 N MET A 38 -4.789 -1.555 0.425 1.00 0.00 N ATOM 523 CA MET A 38 -4.405 -0.942 1.691 1.00 0.00 C ATOM 524 C MET A 38 -4.485 0.579 1.605 1.00 0.00 C ATOM 525 O MET A 38 -3.932 1.189 0.689 1.00 0.00 O ATOM 526 CB MET A 38 -2.988 -1.368 2.081 1.00 0.00 C ATOM 527 CG MET A 38 -2.870 -2.845 2.420 1.00 0.00 C ATOM 528 SD MET A 38 -1.263 -3.533 1.975 1.00 0.00 S ATOM 529 CE MET A 38 -0.184 -2.601 3.059 1.00 0.00 C ATOM 0 H MET A 38 -4.436 -1.073 -0.402 1.00 0.00 H new ATOM 0 HA MET A 38 -5.102 -1.283 2.456 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.309 -1.136 1.260 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.664 -0.779 2.939 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.037 -2.983 3.488 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.654 -3.397 1.901 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.500 -1.998 2.461 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.782 -1.948 3.695 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.388 -3.289 3.682 1.00 0.00 H new ATOM 539 N HIS A 39 -5.177 1.186 2.564 1.00 0.00 N ATOM 540 CA HIS A 39 -5.330 2.636 2.596 1.00 0.00 C ATOM 541 C HIS A 39 -3.982 3.328 2.414 1.00 0.00 C ATOM 542 O HIS A 39 -2.931 2.745 2.685 1.00 0.00 O ATOM 543 CB HIS A 39 -5.967 3.075 3.914 1.00 0.00 C ATOM 544 CG HIS A 39 -7.434 2.784 3.996 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.949 1.693 4.665 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.498 3.449 3.489 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.266 1.700 4.565 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.625 2.755 3.856 1.00 0.00 N ATOM 0 H HIS A 39 -5.641 0.696 3.329 1.00 0.00 H new ATOM 0 HA HIS A 39 -5.983 2.926 1.772 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.459 2.574 4.738 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.809 4.145 4.046 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.467 4.357 2.905 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.936 0.967 4.991 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.583 3.012 3.620 1.00 0.00 H new ATOM 556 N LEU A 40 -4.019 4.574 1.954 1.00 0.00 N ATOM 557 CA LEU A 40 -2.800 5.345 1.736 1.00 0.00 C ATOM 558 C LEU A 40 -1.919 5.335 2.981 1.00 0.00 C ATOM 559 O LEU A 40 -0.756 4.931 2.945 1.00 0.00 O ATOM 560 CB LEU A 40 -3.146 6.785 1.353 1.00 0.00 C ATOM 561 CG LEU A 40 -3.203 7.087 -0.145 1.00 0.00 C ATOM 562 CD1 LEU A 40 -1.820 6.966 -0.766 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.185 6.155 -0.840 1.00 0.00 C ATOM 0 H LEU A 40 -4.879 5.072 1.725 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.247 4.881 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.113 7.033 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.410 7.448 1.809 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.550 8.112 -0.277 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.880 7.184 -1.832 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.143 7.674 -0.288 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.445 5.953 -0.624 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.213 6.384 -1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -3.868 5.122 -0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.179 6.291 -0.414 1.00 0.00 H new ATOM 575 N PRO A 41 -2.484 5.789 4.109 1.00 0.00 N ATOM 576 CA PRO A 41 -1.768 5.840 5.388 1.00 0.00 C ATOM 577 C PRO A 41 -1.505 4.451 5.961 1.00 0.00 C ATOM 578 O PRO A 41 -0.676 4.284 6.855 1.00 0.00 O ATOM 579 CB PRO A 41 -2.720 6.622 6.296 1.00 0.00 C ATOM 580 CG PRO A 41 -4.071 6.400 5.710 1.00 0.00 C ATOM 581 CD PRO A 41 -3.865 6.286 4.225 1.00 0.00 C ATOM 0 HA PRO A 41 -0.783 6.296 5.286 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.671 6.263 7.324 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.467 7.682 6.316 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.526 5.495 6.111 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.740 7.226 5.949 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.579 5.598 3.772 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.989 7.248 3.727 1.00 0.00 H new ATOM 589 N CYS A 42 -2.217 3.457 5.440 1.00 0.00 N ATOM 590 CA CYS A 42 -2.061 2.082 5.900 1.00 0.00 C ATOM 591 C CYS A 42 -0.917 1.390 5.165 1.00 0.00 C ATOM 592 O CYS A 42 -0.251 0.513 5.716 1.00 0.00 O ATOM 593 CB CYS A 42 -3.361 1.303 5.692 1.00 0.00 C ATOM 594 SG CYS A 42 -4.648 1.659 6.932 1.00 0.00 S ATOM 0 H CYS A 42 -2.908 3.578 4.699 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.825 2.105 6.964 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.754 1.530 4.701 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.139 0.236 5.710 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.607 0.788 6.825 1.00 0.00 H new ATOM 599 N VAL A 43 -0.694 1.790 3.917 1.00 0.00 N ATOM 600 CA VAL A 43 0.369 1.209 3.107 1.00 0.00 C ATOM 601 C VAL A 43 1.739 1.699 3.565 1.00 0.00 C ATOM 602 O VAL A 43 2.670 0.910 3.724 1.00 0.00 O ATOM 603 CB VAL A 43 0.188 1.548 1.615 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.321 0.957 0.791 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.161 1.051 1.117 1.00 0.00 C ATOM 0 H VAL A 43 -1.236 2.514 3.445 1.00 0.00 H new ATOM 0 HA VAL A 43 0.310 0.128 3.236 1.00 0.00 H new ATOM 0 HB VAL A 43 0.216 2.632 1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.175 1.207 -0.260 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.272 1.366 1.133 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.329 -0.127 0.908 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.273 1.299 0.061 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.220 -0.030 1.245 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.958 1.528 1.688 1.00 0.00 H new ATOM 615 N ALA A 44 1.853 3.006 3.776 1.00 0.00 N ATOM 616 CA ALA A 44 3.108 3.601 4.219 1.00 0.00 C ATOM 617 C ALA A 44 3.509 3.077 5.593 1.00 0.00 C ATOM 618 O ALA A 44 4.674 2.759 5.832 1.00 0.00 O ATOM 619 CB ALA A 44 2.993 5.118 4.242 1.00 0.00 C ATOM 0 H ALA A 44 1.092 3.673 3.647 1.00 0.00 H new ATOM 0 HA ALA A 44 3.886 3.318 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.937 5.549 4.575 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.761 5.481 3.241 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.198 5.412 4.927 1.00 0.00 H new ATOM 625 N LYS A 45 2.537 2.992 6.495 1.00 0.00 N ATOM 626 CA LYS A 45 2.788 2.506 7.847 1.00 0.00 C ATOM 627 C LYS A 45 3.461 1.138 7.818 1.00 0.00 C ATOM 628 O LYS A 45 4.265 0.812 8.691 1.00 0.00 O ATOM 629 CB LYS A 45 1.478 2.425 8.633 1.00 0.00 C ATOM 630 CG LYS A 45 1.184 3.668 9.455 1.00 0.00 C ATOM 631 CD LYS A 45 -0.307 3.842 9.691 1.00 0.00 C ATOM 632 CE LYS A 45 -0.752 3.160 10.975 1.00 0.00 C ATOM 633 NZ LYS A 45 -0.672 4.077 12.146 1.00 0.00 N ATOM 0 H LYS A 45 1.568 3.253 6.314 1.00 0.00 H new ATOM 0 HA LYS A 45 3.458 3.210 8.340 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.656 2.257 7.937 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.515 1.561 9.297 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.699 3.602 10.413 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.577 4.546 8.942 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.547 4.904 9.740 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.860 3.429 8.848 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.776 2.804 10.861 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.129 2.284 11.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.984 3.575 13.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.310 4.397 12.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.286 4.900 11.985 1.00 0.00 H new ATOM 647 N TYR A 46 3.128 0.341 6.808 1.00 0.00 N ATOM 648 CA TYR A 46 3.699 -0.992 6.666 1.00 0.00 C ATOM 649 C TYR A 46 5.036 -0.937 5.933 1.00 0.00 C ATOM 650 O TYR A 46 5.880 -1.820 6.089 1.00 0.00 O ATOM 651 CB TYR A 46 2.731 -1.907 5.915 1.00 0.00 C ATOM 652 CG TYR A 46 2.881 -3.370 6.269 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.444 -3.856 7.495 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.459 -4.265 5.378 1.00 0.00 C ATOM 655 CE1 TYR A 46 2.580 -5.191 7.824 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.597 -5.602 5.697 1.00 0.00 C ATOM 657 CZ TYR A 46 3.157 -6.060 6.921 1.00 0.00 C ATOM 658 OH TYR A 46 3.293 -7.391 7.244 1.00 0.00 O ATOM 0 H TYR A 46 2.465 0.596 6.076 1.00 0.00 H new ATOM 0 HA TYR A 46 3.869 -1.395 7.665 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.709 -1.593 6.128 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.886 -1.784 4.843 1.00 0.00 H new ATOM 0 HD1 TYR A 46 1.990 -3.179 8.203 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.807 -3.910 4.419 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.237 -5.552 8.782 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.047 -6.285 4.992 1.00 0.00 H new ATOM 0 HH TYR A 46 3.717 -7.867 6.499 1.00 0.00 H new ATOM 668 N PHE A 47 5.222 0.108 5.134 1.00 0.00 N ATOM 669 CA PHE A 47 6.456 0.281 4.376 1.00 0.00 C ATOM 670 C PHE A 47 7.159 1.577 4.768 1.00 0.00 C ATOM 671 O PHE A 47 7.786 2.231 3.935 1.00 0.00 O ATOM 672 CB PHE A 47 6.161 0.281 2.874 1.00 0.00 C ATOM 673 CG PHE A 47 5.454 -0.957 2.402 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.804 -2.202 2.897 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.439 -0.874 1.462 1.00 0.00 C ATOM 676 CE1 PHE A 47 5.154 -3.343 2.464 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.785 -2.011 1.026 1.00 0.00 C ATOM 678 CZ PHE A 47 4.144 -3.248 1.527 1.00 0.00 C ATOM 0 H PHE A 47 4.534 0.848 4.994 1.00 0.00 H new ATOM 0 HA PHE A 47 7.116 -0.554 4.610 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.552 1.152 2.631 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.098 0.385 2.328 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.594 -2.283 3.629 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.156 0.090 1.066 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.436 -4.308 2.858 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.994 -1.933 0.295 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.636 -4.138 1.187 1.00 0.00 H new ATOM 688 N GLN A 48 7.048 1.941 6.041 1.00 0.00 N ATOM 689 CA GLN A 48 7.671 3.160 6.544 1.00 0.00 C ATOM 690 C GLN A 48 9.080 3.321 5.984 1.00 0.00 C ATOM 691 O GLN A 48 10.032 2.724 6.487 1.00 0.00 O ATOM 692 CB GLN A 48 7.716 3.141 8.073 1.00 0.00 C ATOM 693 CG GLN A 48 7.571 4.518 8.702 1.00 0.00 C ATOM 694 CD GLN A 48 8.306 4.636 10.023 1.00 0.00 C ATOM 695 OE1 GLN A 48 8.906 3.673 10.501 1.00 0.00 O ATOM 696 NE2 GLN A 48 8.262 5.820 10.621 1.00 0.00 N ATOM 0 H GLN A 48 6.533 1.410 6.743 1.00 0.00 H new ATOM 0 HA GLN A 48 7.070 4.008 6.216 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.920 2.495 8.444 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.660 2.701 8.395 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.950 5.271 8.011 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.514 4.733 8.858 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.753 6.591 10.189 1.00 0.00 H new ATOM 0 HE22 GLN A 48 8.737 5.959 11.513 1.00 0.00 H new ATOM 755 N PRO A 53 9.350 -3.309 -0.083 1.00 0.00 N ATOM 756 CA PRO A 53 7.963 -3.435 0.374 1.00 0.00 C ATOM 757 C PRO A 53 7.357 -4.789 0.020 1.00 0.00 C ATOM 758 O PRO A 53 7.198 -5.119 -1.156 1.00 0.00 O ATOM 759 CB PRO A 53 7.239 -2.313 -0.373 1.00 0.00 C ATOM 760 CG PRO A 53 8.061 -2.079 -1.593 1.00 0.00 C ATOM 761 CD PRO A 53 9.485 -2.350 -1.192 1.00 0.00 C ATOM 0 HA PRO A 53 7.883 -3.363 1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.220 -2.602 -0.631 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.170 -1.412 0.237 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.752 -2.738 -2.404 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.945 -1.056 -1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.062 -2.768 -2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.994 -1.439 -0.876 1.00 0.00 H new ATOM 769 N ARG A 54 7.019 -5.567 1.042 1.00 0.00 N ATOM 770 CA ARG A 54 6.431 -6.885 0.838 1.00 0.00 C ATOM 771 C ARG A 54 4.956 -6.889 1.230 1.00 0.00 C ATOM 772 O ARG A 54 4.593 -6.463 2.327 1.00 0.00 O ATOM 773 CB ARG A 54 7.188 -7.937 1.650 1.00 0.00 C ATOM 774 CG ARG A 54 8.647 -8.084 1.247 1.00 0.00 C ATOM 775 CD ARG A 54 9.233 -9.396 1.745 1.00 0.00 C ATOM 776 NE ARG A 54 10.693 -9.376 1.747 1.00 0.00 N ATOM 777 CZ ARG A 54 11.433 -9.605 0.668 1.00 0.00 C ATOM 778 NH1 ARG A 54 10.852 -9.868 -0.494 1.00 0.00 N ATOM 779 NH2 ARG A 54 12.757 -9.570 0.750 1.00 0.00 N ATOM 0 H ARG A 54 7.142 -5.307 2.021 1.00 0.00 H new ATOM 0 HA ARG A 54 6.509 -7.129 -0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.136 -7.674 2.707 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.690 -8.900 1.536 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.732 -8.035 0.161 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.223 -7.251 1.650 1.00 0.00 H new ATOM 0 HD2 ARG A 54 8.872 -9.595 2.754 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.882 -10.213 1.114 1.00 0.00 H new ATOM 0 HE ARG A 54 11.171 -9.175 2.625 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.835 -9.895 -0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.422 -10.044 -1.321 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.208 -9.367 1.642 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.324 -9.746 -0.079 1.00 0.00 H new ATOM 793 N CYS A 55 4.110 -7.373 0.326 1.00 0.00 N ATOM 794 CA CYS A 55 2.675 -7.431 0.576 1.00 0.00 C ATOM 795 C CYS A 55 2.379 -8.179 1.873 1.00 0.00 C ATOM 796 O CYS A 55 2.830 -9.304 2.087 1.00 0.00 O ATOM 797 CB CYS A 55 1.960 -8.113 -0.592 1.00 0.00 C ATOM 798 SG CYS A 55 0.143 -8.023 -0.507 1.00 0.00 S ATOM 0 H CYS A 55 4.394 -7.731 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 55 2.307 -6.410 0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.292 -7.656 -1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.260 -9.160 -0.626 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.223 -7.796 0.720 1.00 0.00 H new ATOM 803 N PRO A 56 1.603 -7.539 2.761 1.00 0.00 N ATOM 804 CA PRO A 56 1.228 -8.124 4.051 1.00 0.00 C ATOM 805 C PRO A 56 0.260 -9.293 3.899 1.00 0.00 C ATOM 806 O PRO A 56 -0.235 -9.835 4.888 1.00 0.00 O ATOM 807 CB PRO A 56 0.553 -6.963 4.785 1.00 0.00 C ATOM 808 CG PRO A 56 0.046 -6.074 3.702 1.00 0.00 C ATOM 809 CD PRO A 56 1.030 -6.196 2.572 1.00 0.00 C ATOM 0 HA PRO A 56 2.090 -8.535 4.577 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.259 -7.315 5.421 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.258 -6.439 5.430 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.952 -6.376 3.385 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.027 -5.042 4.046 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.542 -6.100 1.602 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.796 -5.422 2.621 1.00 0.00 H new ATOM 817 N HIS A 57 -0.006 -9.677 2.654 1.00 0.00 N ATOM 818 CA HIS A 57 -0.914 -10.783 2.373 1.00 0.00 C ATOM 819 C HIS A 57 -0.180 -11.926 1.680 1.00 0.00 C ATOM 820 O HIS A 57 -0.082 -13.031 2.217 1.00 0.00 O ATOM 821 CB HIS A 57 -2.077 -10.306 1.502 1.00 0.00 C ATOM 822 CG HIS A 57 -3.134 -11.347 1.292 1.00 0.00 C ATOM 823 ND1 HIS A 57 -3.374 -12.164 0.241 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -4.099 -11.639 2.232 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -4.469 -12.929 0.562 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.887 -12.593 1.769 1.00 0.00 N flip ATOM 0 H HIS A 57 0.394 -9.239 1.825 1.00 0.00 H new ATOM 0 HA HIS A 57 -1.306 -11.149 3.322 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.530 -9.428 1.963 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.690 -9.993 0.533 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.196 -11.162 3.196 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.915 -13.683 -0.070 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.683 -13.001 2.260 1.00 0.00 H new ATOM 834 N CYS A 58 0.334 -11.655 0.485 1.00 0.00 N ATOM 835 CA CYS A 58 1.059 -12.661 -0.282 1.00 0.00 C ATOM 836 C CYS A 58 2.553 -12.608 0.025 1.00 0.00 C ATOM 837 O CYS A 58 3.258 -13.608 -0.098 1.00 0.00 O ATOM 838 CB CYS A 58 0.827 -12.454 -1.780 1.00 0.00 C ATOM 839 SG CYS A 58 1.346 -10.820 -2.394 1.00 0.00 S ATOM 0 H CYS A 58 0.262 -10.747 0.027 1.00 0.00 H new ATOM 0 HA CYS A 58 0.682 -13.643 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 58 1.366 -13.225 -2.330 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.233 -12.591 -1.995 1.00 0.00 H new ATOM 0 HG CYS A 58 0.731 -9.890 -1.725 1.00 0.00 H new ATOM 844 N ASN A 59 3.027 -11.433 0.425 1.00 0.00 N ATOM 845 CA ASN A 59 4.437 -11.248 0.749 1.00 0.00 C ATOM 846 C ASN A 59 5.285 -11.198 -0.518 1.00 0.00 C ATOM 847 O ASN A 59 6.369 -11.778 -0.575 1.00 0.00 O ATOM 848 CB ASN A 59 4.925 -12.378 1.658 1.00 0.00 C ATOM 849 CG ASN A 59 6.223 -12.034 2.363 1.00 0.00 C ATOM 850 OD1 ASN A 59 7.016 -11.231 1.870 1.00 0.00 O ATOM 851 ND2 ASN A 59 6.446 -12.643 3.522 1.00 0.00 N ATOM 0 H ASN A 59 2.456 -10.595 0.533 1.00 0.00 H new ATOM 0 HA ASN A 59 4.542 -10.298 1.273 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.159 -12.599 2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.065 -13.282 1.066 1.00 0.00 H new ATOM 0 HD21 ASN A 59 7.303 -12.452 4.042 1.00 0.00 H new ATOM 0 HD22 ASN A 59 5.761 -13.301 3.892 1.00 0.00 H new ATOM 858 N ASP A 60 4.783 -10.500 -1.531 1.00 0.00 N ATOM 859 CA ASP A 60 5.495 -10.372 -2.798 1.00 0.00 C ATOM 860 C ASP A 60 5.841 -8.914 -3.081 1.00 0.00 C ATOM 861 O ASP A 60 5.074 -8.008 -2.755 1.00 0.00 O ATOM 862 CB ASP A 60 4.652 -10.941 -3.940 1.00 0.00 C ATOM 863 CG ASP A 60 4.659 -12.457 -3.966 1.00 0.00 C ATOM 864 OD1 ASP A 60 5.630 -13.054 -3.457 1.00 0.00 O ATOM 865 OD2 ASP A 60 3.693 -13.046 -4.496 1.00 0.00 O ATOM 0 H ASP A 60 3.887 -10.014 -1.500 1.00 0.00 H new ATOM 0 HA ASP A 60 6.423 -10.939 -2.725 1.00 0.00 H new ATOM 0 HB2 ASP A 60 3.626 -10.587 -3.841 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.030 -10.563 -4.890 1.00 0.00 H new ATOM 870 N TYR A 61 7.001 -8.695 -3.690 1.00 0.00 N ATOM 871 CA TYR A 61 7.451 -7.346 -4.014 1.00 0.00 C ATOM 872 C TYR A 61 6.282 -6.474 -4.461 1.00 0.00 C ATOM 873 O TYR A 61 5.554 -6.823 -5.391 1.00 0.00 O ATOM 874 CB TYR A 61 8.517 -7.391 -5.111 1.00 0.00 C ATOM 875 CG TYR A 61 8.731 -6.064 -5.802 1.00 0.00 C ATOM 876 CD1 TYR A 61 7.944 -5.686 -6.883 1.00 0.00 C ATOM 877 CD2 TYR A 61 9.719 -5.186 -5.373 1.00 0.00 C ATOM 878 CE1 TYR A 61 8.137 -4.475 -7.518 1.00 0.00 C ATOM 879 CE2 TYR A 61 9.918 -3.972 -6.001 1.00 0.00 C ATOM 880 CZ TYR A 61 9.125 -3.621 -7.073 1.00 0.00 C ATOM 881 OH TYR A 61 9.319 -2.412 -7.702 1.00 0.00 O ATOM 0 H TYR A 61 7.647 -9.434 -3.969 1.00 0.00 H new ATOM 0 HA TYR A 61 7.883 -6.909 -3.114 1.00 0.00 H new ATOM 0 HB2 TYR A 61 9.460 -7.721 -4.676 1.00 0.00 H new ATOM 0 HB3 TYR A 61 8.231 -8.136 -5.854 1.00 0.00 H new ATOM 0 HD1 TYR A 61 7.168 -6.351 -7.233 1.00 0.00 H new ATOM 0 HD2 TYR A 61 10.342 -5.458 -4.534 1.00 0.00 H new ATOM 0 HE1 TYR A 61 7.518 -4.198 -8.358 1.00 0.00 H new ATOM 0 HE2 TYR A 61 10.690 -3.301 -5.654 1.00 0.00 H new ATOM 0 HH TYR A 61 10.052 -1.930 -7.265 1.00 0.00 H new ATOM 891 N TRP A 62 6.109 -5.340 -3.793 1.00 0.00 N ATOM 892 CA TRP A 62 5.029 -4.417 -4.121 1.00 0.00 C ATOM 893 C TRP A 62 5.112 -3.977 -5.579 1.00 0.00 C ATOM 894 O TRP A 62 6.051 -3.298 -5.995 1.00 0.00 O ATOM 895 CB TRP A 62 5.079 -3.194 -3.204 1.00 0.00 C ATOM 896 CG TRP A 62 3.758 -2.497 -3.070 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.491 -1.187 -3.349 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.527 -3.074 -2.622 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.167 -0.915 -3.102 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.554 -2.055 -2.655 1.00 0.00 C ATOM 901 CE3 TRP A 62 2.151 -4.351 -2.198 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.232 -2.277 -2.279 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.838 -4.569 -1.824 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.109 -3.537 -1.868 1.00 0.00 C ATOM 0 H TRP A 62 6.703 -5.037 -3.021 1.00 0.00 H new ATOM 0 HA TRP A 62 4.083 -4.937 -3.971 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.420 -3.503 -2.216 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.816 -2.490 -3.590 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.214 -0.471 -3.710 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.714 -0.010 -3.231 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.873 -5.153 -2.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.499 -1.483 -2.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.537 -5.552 -1.492 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.128 -3.740 -1.572 1.00 0.00 H new ATOM 915 N PRO A 63 4.107 -4.372 -6.376 1.00 0.00 N ATOM 916 CA PRO A 63 4.044 -4.029 -7.799 1.00 0.00 C ATOM 917 C PRO A 63 3.773 -2.546 -8.027 1.00 0.00 C ATOM 918 O PRO A 63 3.632 -2.098 -9.165 1.00 0.00 O ATOM 919 CB PRO A 63 2.876 -4.872 -8.316 1.00 0.00 C ATOM 920 CG PRO A 63 2.018 -5.104 -7.120 1.00 0.00 C ATOM 921 CD PRO A 63 2.955 -5.183 -5.947 1.00 0.00 C ATOM 0 HA PRO A 63 4.988 -4.226 -8.308 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.328 -4.351 -9.101 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.225 -5.813 -8.742 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.300 -4.294 -6.992 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.444 -6.025 -7.224 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.499 -4.785 -5.041 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.245 -6.212 -5.733 1.00 0.00 H new ATOM 929 N HIS A 64 3.700 -1.788 -6.937 1.00 0.00 N ATOM 930 CA HIS A 64 3.446 -0.354 -7.019 1.00 0.00 C ATOM 931 C HIS A 64 4.443 0.424 -6.165 1.00 0.00 C ATOM 932 O HIS A 64 5.349 -0.158 -5.569 1.00 0.00 O ATOM 933 CB HIS A 64 2.019 -0.041 -6.569 1.00 0.00 C ATOM 934 CG HIS A 64 1.447 1.189 -7.204 1.00 0.00 C ATOM 935 ND1 HIS A 64 1.586 1.479 -8.544 1.00 0.00 N ATOM 936 CD2 HIS A 64 0.729 2.207 -6.673 1.00 0.00 C ATOM 937 CE1 HIS A 64 0.981 2.622 -8.811 1.00 0.00 C ATOM 938 NE2 HIS A 64 0.452 3.084 -7.692 1.00 0.00 N ATOM 0 H HIS A 64 3.813 -2.143 -5.987 1.00 0.00 H new ATOM 0 HA HIS A 64 3.567 -0.047 -8.058 1.00 0.00 H new ATOM 0 HB2 HIS A 64 1.379 -0.892 -6.802 1.00 0.00 H new ATOM 0 HB3 HIS A 64 2.007 0.080 -5.486 1.00 0.00 H new ATOM 0 HD2 HIS A 64 0.430 2.310 -5.640 1.00 0.00 H new ATOM 0 HE1 HIS A 64 0.928 3.098 -9.779 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -0.076 3.952 -7.600 1.00 0.00 H new ATOM 946 N GLU A 65 4.269 1.740 -6.112 1.00 0.00 N ATOM 947 CA GLU A 65 5.155 2.597 -5.332 1.00 0.00 C ATOM 948 C GLU A 65 4.566 2.875 -3.951 1.00 0.00 C ATOM 949 O GLU A 65 3.363 2.725 -3.736 1.00 0.00 O ATOM 950 CB GLU A 65 5.403 3.915 -6.067 1.00 0.00 C ATOM 951 CG GLU A 65 4.204 4.848 -6.067 1.00 0.00 C ATOM 952 CD GLU A 65 4.348 5.984 -7.061 1.00 0.00 C ATOM 953 OE1 GLU A 65 4.194 5.735 -8.274 1.00 0.00 O ATOM 954 OE2 GLU A 65 4.615 7.123 -6.623 1.00 0.00 O ATOM 0 H GLU A 65 3.523 2.236 -6.599 1.00 0.00 H new ATOM 0 HA GLU A 65 6.104 2.076 -5.205 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.249 4.425 -5.606 1.00 0.00 H new ATOM 0 HB3 GLU A 65 5.684 3.699 -7.098 1.00 0.00 H new ATOM 0 HG2 GLU A 65 3.305 4.278 -6.301 1.00 0.00 H new ATOM 0 HG3 GLU A 65 4.069 5.260 -5.067 1.00 0.00 H new ATOM 961 N ILE A 66 5.423 3.279 -3.020 1.00 0.00 N ATOM 962 CA ILE A 66 4.989 3.579 -1.661 1.00 0.00 C ATOM 963 C ILE A 66 4.502 5.019 -1.545 1.00 0.00 C ATOM 964 O ILE A 66 5.125 5.954 -2.048 1.00 0.00 O ATOM 965 CB ILE A 66 6.123 3.348 -0.645 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.781 1.987 -0.881 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.587 3.444 0.776 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.887 0.816 -0.538 1.00 0.00 C ATOM 0 H ILE A 66 6.422 3.406 -3.182 1.00 0.00 H new ATOM 0 HA ILE A 66 4.166 2.901 -1.435 1.00 0.00 H new ATOM 0 HB ILE A 66 6.877 4.123 -0.782 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.078 1.913 -1.927 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.692 1.925 -0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.400 3.279 1.483 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.161 4.434 0.938 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.816 2.688 0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 66 6.419 -0.116 -0.730 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.610 0.866 0.515 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.987 0.853 -1.152 1.00 0.00 H new ATOM 980 N PRO A 67 3.362 5.204 -0.863 1.00 0.00 N ATOM 981 CA PRO A 67 2.766 6.528 -0.662 1.00 0.00 C ATOM 982 C PRO A 67 3.588 7.396 0.286 1.00 0.00 C ATOM 983 O PRO A 67 4.373 6.887 1.086 1.00 0.00 O ATOM 984 CB PRO A 67 1.399 6.213 -0.049 1.00 0.00 C ATOM 985 CG PRO A 67 1.576 4.888 0.609 1.00 0.00 C ATOM 986 CD PRO A 67 2.566 4.135 -0.236 1.00 0.00 C ATOM 0 HA PRO A 67 2.711 7.095 -1.591 1.00 0.00 H new ATOM 0 HB2 PRO A 67 1.102 6.976 0.671 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.622 6.175 -0.812 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.943 5.005 1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.628 4.353 0.670 1.00 0.00 H new ATOM 0 HD2 PRO A 67 3.187 3.472 0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 67 2.068 3.515 -0.981 1.00 0.00 H new ATOM 994 N LYS A 68 3.402 8.708 0.191 1.00 0.00 N ATOM 995 CA LYS A 68 4.124 9.647 1.040 1.00 0.00 C ATOM 996 C LYS A 68 3.311 9.992 2.284 1.00 0.00 C ATOM 997 O LYS A 68 2.082 10.039 2.240 1.00 0.00 O ATOM 998 CB LYS A 68 4.452 10.923 0.262 1.00 0.00 C ATOM 999 CG LYS A 68 5.735 11.599 0.714 1.00 0.00 C ATOM 1000 CD LYS A 68 5.673 13.104 0.513 1.00 0.00 C ATOM 1001 CE LYS A 68 6.139 13.500 -0.880 1.00 0.00 C ATOM 1002 NZ LYS A 68 7.623 13.459 -1.000 1.00 0.00 N ATOM 0 H LYS A 68 2.756 9.145 -0.467 1.00 0.00 H new ATOM 0 HA LYS A 68 5.053 9.172 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.533 10.682 -0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.625 11.625 0.367 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.912 11.379 1.767 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.578 11.191 0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.652 13.451 0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 68 6.295 13.598 1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 68 5.696 12.829 -1.616 1.00 0.00 H new ATOM 0 HE3 LYS A 68 5.783 14.504 -1.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.909 13.863 -1.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.049 14.012 -0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 7.949 12.473 -0.940 1.00 0.00 H new