USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=15 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 29 GLN : amide:sc= 0.058 K(o=-0.65,f=-2.6!) USER MOD Set 1.2: A 64 HIS :FLIP no HD1:sc= -0.707 F(o=-2.4,f=-0.65) USER MOD Set 2.1: A 31 CYS SG : rot 121:sc= -0.188 USER MOD Set 2.2: A 34 CYS SG : rot -47:sc= -2.27 USER MOD Set 2.3: A 55 CYS SG : rot 154:sc= 0.45 USER MOD Set 2.4: A 57 HIS : no HD1:sc= -1.99 K(o=-8.3,f=-10!) USER MOD Set 2.5: A 58 CYS SG : rot -57:sc= -4.33 USER MOD Set 3.1: A 18 CYS SG : rot 144:sc= -0.406 USER MOD Set 3.2: A 21 CYS SG : rot -57:sc= -0.573 USER MOD Set 3.3: A 23 SER OG : rot 100:sc= 0.0253 USER MOD Set 3.4: A 39 HIS : no HD1:sc= -2.22! C(o=-5.1!,f=-9.8!) USER MOD Set 3.5: A 42 CYS SG : rot 180:sc= -1.9! USER MOD Single : A 19 ASN : amide:sc= -1.08 K(o=-1.1,f=-1.7!) USER MOD Single : A 22 HIS : no HD1:sc= -0.211 K(o=-0.21,f=-0.93) USER MOD Single : A 27 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.24) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -138:sc= 0.325 USER MOD Single : A 38 MET CE :methyl 169:sc= -0.782 (180deg=-1.15) 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= -0.0769 X(o=-0.077,f=0) USER MOD Single : A 59 ASN : amide:sc= -3.52 K(o=-3.5,f=-9!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -164:sc=-0.00861 (180deg=-0.151) USER MOD ----------------------------------------------------------------- ATOM 214 N ILE A 17 -11.864 -4.728 1.197 1.00 0.00 N ATOM 215 CA ILE A 17 -11.487 -4.469 2.581 1.00 0.00 C ATOM 216 C ILE A 17 -9.975 -4.327 2.722 1.00 0.00 C ATOM 217 O ILE A 17 -9.210 -5.071 2.106 1.00 0.00 O ATOM 218 CB ILE A 17 -11.975 -5.590 3.517 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.486 -5.783 3.372 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.612 -5.272 4.960 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.297 -4.631 3.922 1.00 0.00 C ATOM 0 HA ILE A 17 -11.966 -3.533 2.868 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.480 -6.519 3.235 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.728 -5.916 2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.778 -6.700 3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.964 -6.074 5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.530 -5.180 5.051 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.082 -4.334 5.255 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.359 -4.836 3.786 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.084 -4.511 4.984 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -14.033 -3.715 3.393 1.00 0.00 H new ATOM 233 N CYS A 18 -9.549 -3.368 3.537 1.00 0.00 N ATOM 234 CA CYS A 18 -8.129 -3.129 3.761 1.00 0.00 C ATOM 235 C CYS A 18 -7.457 -4.361 4.361 1.00 0.00 C ATOM 236 O CYS A 18 -8.127 -5.305 4.776 1.00 0.00 O ATOM 237 CB CYS A 18 -7.932 -1.926 4.686 1.00 0.00 C ATOM 238 SG CYS A 18 -6.241 -1.250 4.678 1.00 0.00 S ATOM 0 H CYS A 18 -10.168 -2.743 4.054 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.666 -2.918 2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.628 -1.139 4.394 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.190 -2.218 5.704 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.291 0.045 4.785 1.00 0.00 H new ATOM 243 N ASN A 19 -6.129 -4.342 4.404 1.00 0.00 N ATOM 244 CA ASN A 19 -5.366 -5.457 4.952 1.00 0.00 C ATOM 245 C ASN A 19 -4.675 -5.056 6.252 1.00 0.00 C ATOM 246 O ASN A 19 -4.381 -5.902 7.097 1.00 0.00 O ATOM 247 CB ASN A 19 -4.328 -5.941 3.937 1.00 0.00 C ATOM 248 CG ASN A 19 -3.676 -7.245 4.355 1.00 0.00 C ATOM 249 OD1 ASN A 19 -3.126 -7.354 5.451 1.00 0.00 O ATOM 250 ND2 ASN A 19 -3.733 -8.242 3.479 1.00 0.00 N ATOM 0 H ASN A 19 -5.559 -3.567 4.066 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.060 -6.270 5.166 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.806 -6.072 2.966 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.560 -5.177 3.814 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.310 -9.143 3.703 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.199 -8.107 2.582 1.00 0.00 H new ATOM 257 N ILE A 20 -4.418 -3.762 6.404 1.00 0.00 N ATOM 258 CA ILE A 20 -3.763 -3.248 7.600 1.00 0.00 C ATOM 259 C ILE A 20 -4.775 -2.983 8.710 1.00 0.00 C ATOM 260 O ILE A 20 -4.577 -3.390 9.855 1.00 0.00 O ATOM 261 CB ILE A 20 -2.989 -1.950 7.306 1.00 0.00 C ATOM 262 CG1 ILE A 20 -1.896 -2.207 6.265 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.388 -1.389 8.586 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.990 -3.366 6.615 1.00 0.00 C ATOM 0 H ILE A 20 -4.654 -3.049 5.713 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.060 -4.014 7.927 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.684 -1.214 6.902 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.363 -2.400 5.299 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.293 -1.306 6.153 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.844 -0.472 8.361 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.185 -1.173 9.298 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.704 -2.120 9.017 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.240 -3.490 5.834 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.495 -3.167 7.565 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.581 -4.278 6.699 1.00 0.00 H new ATOM 276 N CYS A 21 -5.860 -2.299 8.363 1.00 0.00 N ATOM 277 CA CYS A 21 -6.905 -1.980 9.328 1.00 0.00 C ATOM 278 C CYS A 21 -8.155 -2.817 9.073 1.00 0.00 C ATOM 279 O CYS A 21 -9.005 -2.967 9.952 1.00 0.00 O ATOM 280 CB CYS A 21 -7.252 -0.491 9.261 1.00 0.00 C ATOM 281 SG CYS A 21 -8.092 0.008 7.724 1.00 0.00 S ATOM 0 H CYS A 21 -6.038 -1.955 7.420 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.529 -2.215 10.324 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.889 -0.239 10.109 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.336 0.090 9.367 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.353 -0.310 6.703 1.00 0.00 H new ATOM 286 N HIS A 22 -8.260 -3.361 7.865 1.00 0.00 N ATOM 287 CA HIS A 22 -9.406 -4.184 7.494 1.00 0.00 C ATOM 288 C HIS A 22 -10.698 -3.375 7.553 1.00 0.00 C ATOM 289 O HIS A 22 -11.681 -3.799 8.160 1.00 0.00 O ATOM 290 CB HIS A 22 -9.508 -5.398 8.418 1.00 0.00 C ATOM 291 CG HIS A 22 -8.243 -6.194 8.504 1.00 0.00 C ATOM 292 ND1 HIS A 22 -7.515 -6.327 9.667 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.577 -6.903 7.562 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.455 -7.082 9.437 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.470 -7.445 8.167 1.00 0.00 N ATOM 0 H HIS A 22 -7.566 -3.247 7.126 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.260 -4.527 6.470 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.784 -5.061 9.417 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.311 -6.045 8.066 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.863 -7.020 6.527 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.704 -7.356 10.164 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -5.773 -8.032 7.710 1.00 0.00 H new ATOM 303 N SER A 23 -10.688 -2.207 6.918 1.00 0.00 N ATOM 304 CA SER A 23 -11.857 -1.336 6.902 1.00 0.00 C ATOM 305 C SER A 23 -12.316 -1.069 5.472 1.00 0.00 C ATOM 306 O SER A 23 -11.498 -0.920 4.562 1.00 0.00 O ATOM 307 CB SER A 23 -11.544 -0.013 7.605 1.00 0.00 C ATOM 308 OG SER A 23 -11.335 -0.210 8.992 1.00 0.00 O ATOM 0 H SER A 23 -9.883 -1.842 6.408 1.00 0.00 H new ATOM 0 HA SER A 23 -12.663 -1.841 7.435 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.656 0.437 7.161 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.366 0.686 7.454 1.00 0.00 H new ATOM 0 HG SER A 23 -10.373 -0.228 9.179 1.00 0.00 H new ATOM 314 N LEU A 24 -13.629 -1.010 5.280 1.00 0.00 N ATOM 315 CA LEU A 24 -14.199 -0.761 3.960 1.00 0.00 C ATOM 316 C LEU A 24 -13.592 0.490 3.332 1.00 0.00 C ATOM 317 O LEU A 24 -13.722 1.592 3.866 1.00 0.00 O ATOM 318 CB LEU A 24 -15.718 -0.609 4.059 1.00 0.00 C ATOM 319 CG LEU A 24 -16.512 -0.969 2.802 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.993 -0.192 1.603 1.00 0.00 C ATOM 321 CD2 LEU A 24 -16.444 -2.466 2.540 1.00 0.00 C ATOM 0 H LEU A 24 -14.319 -1.131 6.021 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.966 -1.615 3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -16.073 -1.233 4.880 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.943 0.424 4.323 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.555 -0.695 2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.570 -0.461 0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -16.094 0.877 1.791 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.943 -0.434 1.439 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -17.014 -2.705 1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -15.405 -2.764 2.400 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.864 -3.004 3.390 1.00 0.00 H new ATOM 333 N LEU A 25 -12.929 0.312 2.194 1.00 0.00 N ATOM 334 CA LEU A 25 -12.303 1.426 1.491 1.00 0.00 C ATOM 335 C LEU A 25 -12.824 1.529 0.061 1.00 0.00 C ATOM 336 O LEU A 25 -13.437 0.594 -0.456 1.00 0.00 O ATOM 337 CB LEU A 25 -10.783 1.259 1.481 1.00 0.00 C ATOM 338 CG LEU A 25 -10.260 -0.109 1.040 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.584 -0.356 -0.425 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.761 -0.210 1.282 1.00 0.00 C ATOM 0 H LEU A 25 -12.811 -0.593 1.739 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.558 2.345 2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.359 2.017 0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.409 1.462 2.484 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.756 -0.876 1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.205 -1.334 -0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.664 -0.327 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.116 0.416 -1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.406 -1.190 0.962 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.248 0.565 0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.554 -0.078 2.344 1.00 0.00 H new ATOM 352 N ILE A 26 -12.574 2.669 -0.574 1.00 0.00 N ATOM 353 CA ILE A 26 -13.015 2.892 -1.945 1.00 0.00 C ATOM 354 C ILE A 26 -11.851 3.319 -2.834 1.00 0.00 C ATOM 355 O ILE A 26 -11.845 3.051 -4.035 1.00 0.00 O ATOM 356 CB ILE A 26 -14.119 3.963 -2.015 1.00 0.00 C ATOM 357 CG1 ILE A 26 -13.630 5.272 -1.392 1.00 0.00 C ATOM 358 CG2 ILE A 26 -15.377 3.473 -1.313 1.00 0.00 C ATOM 359 CD1 ILE A 26 -14.493 6.465 -1.737 1.00 0.00 C ATOM 0 H ILE A 26 -12.068 3.453 -0.161 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.416 1.945 -2.305 1.00 0.00 H new ATOM 0 HB ILE A 26 -14.359 4.149 -3.062 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -13.597 5.159 -0.308 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -12.610 5.464 -1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -16.148 4.241 -1.371 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -15.733 2.564 -1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -15.152 3.263 -0.267 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -14.087 7.358 -1.261 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -14.506 6.604 -2.818 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.509 6.294 -1.381 1.00 0.00 H new ATOM 371 N GLN A 27 -10.868 3.982 -2.234 1.00 0.00 N ATOM 372 CA GLN A 27 -9.698 4.445 -2.972 1.00 0.00 C ATOM 373 C GLN A 27 -8.422 4.208 -2.172 1.00 0.00 C ATOM 374 O GLN A 27 -8.403 4.368 -0.952 1.00 0.00 O ATOM 375 CB GLN A 27 -9.836 5.931 -3.307 1.00 0.00 C ATOM 376 CG GLN A 27 -9.044 6.353 -4.534 1.00 0.00 C ATOM 377 CD GLN A 27 -7.597 6.670 -4.214 1.00 0.00 C ATOM 378 OE1 GLN A 27 -7.306 7.536 -3.389 1.00 0.00 O ATOM 379 NE2 GLN A 27 -6.678 5.967 -4.867 1.00 0.00 N ATOM 0 H GLN A 27 -10.858 4.211 -1.240 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.635 3.875 -3.899 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.889 6.163 -3.467 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.506 6.520 -2.451 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.082 5.557 -5.277 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.514 7.229 -4.981 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.963 5.258 -5.543 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.687 6.136 -4.692 1.00 0.00 H new ATOM 388 N GLY A 28 -7.355 3.825 -2.868 1.00 0.00 N ATOM 389 CA GLY A 28 -6.089 3.572 -2.206 1.00 0.00 C ATOM 390 C GLY A 28 -5.135 2.768 -3.067 1.00 0.00 C ATOM 391 O GLY A 28 -5.049 2.984 -4.275 1.00 0.00 O ATOM 0 H GLY A 28 -7.345 3.686 -3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.624 4.522 -1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.271 3.037 -1.274 1.00 0.00 H new ATOM 395 N GLN A 29 -4.417 1.839 -2.443 1.00 0.00 N ATOM 396 CA GLN A 29 -3.463 1.002 -3.161 1.00 0.00 C ATOM 397 C GLN A 29 -4.033 -0.393 -3.396 1.00 0.00 C ATOM 398 O GLN A 29 -4.986 -0.805 -2.735 1.00 0.00 O ATOM 399 CB GLN A 29 -2.151 0.905 -2.381 1.00 0.00 C ATOM 400 CG GLN A 29 -1.438 2.238 -2.222 1.00 0.00 C ATOM 401 CD GLN A 29 -0.399 2.477 -3.299 1.00 0.00 C ATOM 402 OE1 GLN A 29 0.444 1.620 -3.567 1.00 0.00 O ATOM 403 NE2 GLN A 29 -0.453 3.647 -3.925 1.00 0.00 N ATOM 0 H GLN A 29 -4.478 1.647 -1.443 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.269 1.463 -4.129 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.355 0.491 -1.393 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.487 0.205 -2.889 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.172 3.043 -2.246 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.957 2.274 -1.244 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.168 4.329 -3.671 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.221 3.864 -4.659 1.00 0.00 H new ATOM 412 N SER A 30 -3.442 -1.115 -4.343 1.00 0.00 N ATOM 413 CA SER A 30 -3.894 -2.463 -4.669 1.00 0.00 C ATOM 414 C SER A 30 -2.720 -3.343 -5.086 1.00 0.00 C ATOM 415 O SER A 30 -1.725 -2.857 -5.625 1.00 0.00 O ATOM 416 CB SER A 30 -4.935 -2.418 -5.790 1.00 0.00 C ATOM 417 OG SER A 30 -4.331 -2.115 -7.035 1.00 0.00 O ATOM 0 H SER A 30 -2.650 -0.790 -4.897 1.00 0.00 H new ATOM 0 HA SER A 30 -4.349 -2.893 -3.777 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.446 -3.379 -5.855 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.692 -1.669 -5.558 1.00 0.00 H new ATOM 0 HG SER A 30 -5.017 -2.094 -7.735 1.00 0.00 H new ATOM 423 N CYS A 31 -2.843 -4.642 -4.833 1.00 0.00 N ATOM 424 CA CYS A 31 -1.793 -5.592 -5.180 1.00 0.00 C ATOM 425 C CYS A 31 -2.194 -6.425 -6.394 1.00 0.00 C ATOM 426 O CYS A 31 -3.321 -6.909 -6.482 1.00 0.00 O ATOM 427 CB CYS A 31 -1.495 -6.511 -3.993 1.00 0.00 C ATOM 428 SG CYS A 31 -0.122 -7.674 -4.280 1.00 0.00 S ATOM 0 H CYS A 31 -3.660 -5.061 -4.389 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.894 -5.028 -5.429 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.262 -5.898 -3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.394 -7.079 -3.752 1.00 0.00 H new ATOM 0 HG CYS A 31 0.806 -7.477 -3.391 1.00 0.00 H new ATOM 433 N GLU A 32 -1.261 -6.588 -7.327 1.00 0.00 N ATOM 434 CA GLU A 32 -1.517 -7.362 -8.536 1.00 0.00 C ATOM 435 C GLU A 32 -1.140 -8.827 -8.334 1.00 0.00 C ATOM 436 O GLU A 32 -1.520 -9.693 -9.123 1.00 0.00 O ATOM 437 CB GLU A 32 -0.735 -6.781 -9.716 1.00 0.00 C ATOM 438 CG GLU A 32 0.750 -7.097 -9.676 1.00 0.00 C ATOM 439 CD GLU A 32 1.417 -6.936 -11.028 1.00 0.00 C ATOM 440 OE1 GLU A 32 1.405 -7.905 -11.816 1.00 0.00 O ATOM 441 OE2 GLU A 32 1.952 -5.840 -11.299 1.00 0.00 O ATOM 0 H GLU A 32 -0.322 -6.195 -7.269 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.584 -7.306 -8.753 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.155 -7.167 -10.645 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.867 -5.699 -9.731 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.238 -6.442 -8.954 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.891 -8.119 -9.325 1.00 0.00 H new ATOM 448 N THR A 33 -0.390 -9.098 -7.270 1.00 0.00 N ATOM 449 CA THR A 33 0.040 -10.456 -6.965 1.00 0.00 C ATOM 450 C THR A 33 -1.116 -11.292 -6.428 1.00 0.00 C ATOM 451 O THR A 33 -1.504 -12.293 -7.031 1.00 0.00 O ATOM 452 CB THR A 33 1.186 -10.464 -5.934 1.00 0.00 C ATOM 453 OG1 THR A 33 2.290 -9.695 -6.423 1.00 0.00 O ATOM 454 CG2 THR A 33 1.641 -11.886 -5.643 1.00 0.00 C ATOM 0 H THR A 33 -0.068 -8.394 -6.605 1.00 0.00 H new ATOM 0 HA THR A 33 0.397 -10.891 -7.898 1.00 0.00 H new ATOM 0 HB THR A 33 0.817 -10.021 -5.009 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.128 -10.164 -6.227 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.450 -11.867 -4.913 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.805 -12.461 -5.244 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.994 -12.351 -6.564 1.00 0.00 H new ATOM 462 N CYS A 34 -1.664 -10.875 -5.292 1.00 0.00 N ATOM 463 CA CYS A 34 -2.778 -11.584 -4.673 1.00 0.00 C ATOM 464 C CYS A 34 -4.100 -10.881 -4.966 1.00 0.00 C ATOM 465 O CYS A 34 -5.079 -11.516 -5.356 1.00 0.00 O ATOM 466 CB CYS A 34 -2.567 -11.688 -3.162 1.00 0.00 C ATOM 467 SG CYS A 34 -2.330 -10.084 -2.331 1.00 0.00 S ATOM 0 H CYS A 34 -1.355 -10.049 -4.780 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.818 -12.587 -5.097 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.427 -12.190 -2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.697 -12.316 -2.970 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.467 -9.374 -2.995 1.00 0.00 H new ATOM 472 N GLY A 35 -4.121 -9.566 -4.774 1.00 0.00 N ATOM 473 CA GLY A 35 -5.327 -8.798 -5.022 1.00 0.00 C ATOM 474 C GLY A 35 -5.919 -8.222 -3.751 1.00 0.00 C ATOM 475 O GLY A 35 -7.069 -8.503 -3.412 1.00 0.00 O ATOM 0 H GLY A 35 -3.324 -9.018 -4.451 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.102 -7.987 -5.714 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.066 -9.435 -5.507 1.00 0.00 H new ATOM 479 N ILE A 36 -5.132 -7.415 -3.047 1.00 0.00 N ATOM 480 CA ILE A 36 -5.586 -6.799 -1.807 1.00 0.00 C ATOM 481 C ILE A 36 -5.410 -5.285 -1.849 1.00 0.00 C ATOM 482 O ILE A 36 -4.413 -4.779 -2.365 1.00 0.00 O ATOM 483 CB ILE A 36 -4.826 -7.358 -0.589 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.328 -7.075 -0.721 1.00 0.00 C ATOM 485 CG2 ILE A 36 -5.077 -8.852 -0.449 1.00 0.00 C ATOM 486 CD1 ILE A 36 -2.891 -5.800 -0.034 1.00 0.00 C ATOM 0 H ILE A 36 -4.178 -7.173 -3.314 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.645 -7.038 -1.706 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.193 -6.861 0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.770 -7.913 -0.303 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.070 -7.015 -1.778 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.534 -9.233 0.416 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.144 -9.031 -0.315 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.734 -9.364 -1.348 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.818 -5.663 -0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.422 -4.953 -0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.118 -5.864 1.030 1.00 0.00 H new ATOM 498 N ARG A 37 -6.385 -4.566 -1.301 1.00 0.00 N ATOM 499 CA ARG A 37 -6.338 -3.109 -1.276 1.00 0.00 C ATOM 500 C ARG A 37 -5.902 -2.603 0.096 1.00 0.00 C ATOM 501 O ARG A 37 -6.126 -3.261 1.111 1.00 0.00 O ATOM 502 CB ARG A 37 -7.706 -2.527 -1.634 1.00 0.00 C ATOM 503 CG ARG A 37 -8.082 -2.710 -3.096 1.00 0.00 C ATOM 504 CD ARG A 37 -8.954 -1.568 -3.594 1.00 0.00 C ATOM 505 NE ARG A 37 -8.163 -0.494 -4.189 1.00 0.00 N ATOM 506 CZ ARG A 37 -7.801 -0.470 -5.467 1.00 0.00 C ATOM 507 NH1 ARG A 37 -8.157 -1.455 -6.279 1.00 0.00 N ATOM 508 NH2 ARG A 37 -7.081 0.542 -5.934 1.00 0.00 N ATOM 0 H ARG A 37 -7.216 -4.969 -0.869 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.607 -2.781 -2.015 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.466 -2.998 -1.010 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.712 -1.463 -1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.177 -2.769 -3.701 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.611 -3.655 -3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -9.662 -1.947 -4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.539 -1.170 -2.765 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.873 0.280 -3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.711 -2.234 -5.923 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.878 -1.434 -7.260 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.805 1.302 -5.312 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.803 0.560 -6.915 1.00 0.00 H new ATOM 522 N MET A 38 -5.278 -1.430 0.118 1.00 0.00 N ATOM 523 CA MET A 38 -4.811 -0.835 1.365 1.00 0.00 C ATOM 524 C MET A 38 -4.934 0.685 1.322 1.00 0.00 C ATOM 525 O MET A 38 -4.841 1.295 0.257 1.00 0.00 O ATOM 526 CB MET A 38 -3.358 -1.233 1.632 1.00 0.00 C ATOM 527 CG MET A 38 -3.180 -2.712 1.937 1.00 0.00 C ATOM 528 SD MET A 38 -1.583 -3.346 1.389 1.00 0.00 S ATOM 529 CE MET A 38 -0.560 -2.959 2.807 1.00 0.00 C ATOM 0 H MET A 38 -5.084 -0.872 -0.714 1.00 0.00 H new ATOM 0 HA MET A 38 -5.438 -1.210 2.174 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.753 -0.974 0.763 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.978 -0.649 2.470 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.282 -2.873 3.010 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.977 -3.277 1.453 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.404 -3.458 2.707 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.407 -1.881 2.862 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.054 -3.302 3.716 1.00 0.00 H new ATOM 539 N HIS A 39 -5.145 1.290 2.487 1.00 0.00 N ATOM 540 CA HIS A 39 -5.281 2.739 2.582 1.00 0.00 C ATOM 541 C HIS A 39 -3.934 3.425 2.379 1.00 0.00 C ATOM 542 O HIS A 39 -2.880 2.807 2.538 1.00 0.00 O ATOM 543 CB HIS A 39 -5.866 3.129 3.940 1.00 0.00 C ATOM 544 CG HIS A 39 -7.333 2.854 4.061 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.839 1.705 4.632 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.406 3.588 3.683 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.159 1.743 4.598 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.528 2.875 4.027 1.00 0.00 N ATOM 0 H HIS A 39 -5.225 0.799 3.378 1.00 0.00 H new ATOM 0 HA HIS A 39 -5.959 3.069 1.795 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.337 2.586 4.724 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.688 4.191 4.112 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.384 4.554 3.201 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.823 0.979 4.973 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.491 3.172 3.867 1.00 0.00 H new ATOM 556 N LEU A 40 -3.975 4.706 2.028 1.00 0.00 N ATOM 557 CA LEU A 40 -2.757 5.476 1.802 1.00 0.00 C ATOM 558 C LEU A 40 -1.850 5.433 3.028 1.00 0.00 C ATOM 559 O LEU A 40 -0.688 5.031 2.957 1.00 0.00 O ATOM 560 CB LEU A 40 -3.103 6.927 1.461 1.00 0.00 C ATOM 561 CG LEU A 40 -3.238 7.252 -0.027 1.00 0.00 C ATOM 562 CD1 LEU A 40 -1.907 7.067 -0.737 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.312 6.385 -0.667 1.00 0.00 C ATOM 0 H LEU A 40 -4.838 5.233 1.894 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.225 5.029 0.963 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.041 7.182 1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.334 7.572 1.885 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.536 8.296 -0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.023 7.303 -1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.164 7.732 -0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.578 6.033 -0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.394 6.630 -1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.044 5.334 -0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.268 6.569 -0.177 1.00 0.00 H new ATOM 575 N PRO A 41 -2.392 5.855 4.180 1.00 0.00 N ATOM 576 CA PRO A 41 -1.650 5.871 5.444 1.00 0.00 C ATOM 577 C PRO A 41 -1.375 4.468 5.974 1.00 0.00 C ATOM 578 O PRO A 41 -0.517 4.275 6.835 1.00 0.00 O ATOM 579 CB PRO A 41 -2.583 6.627 6.393 1.00 0.00 C ATOM 580 CG PRO A 41 -3.946 6.420 5.829 1.00 0.00 C ATOM 581 CD PRO A 41 -3.771 6.347 4.338 1.00 0.00 C ATOM 0 HA PRO A 41 -0.668 6.330 5.333 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.512 6.240 7.409 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.329 7.686 6.437 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.393 5.504 6.215 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.611 7.239 6.104 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.494 5.671 3.881 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.906 7.322 3.869 1.00 0.00 H new ATOM 589 N CYS A 42 -2.109 3.490 5.452 1.00 0.00 N ATOM 590 CA CYS A 42 -1.944 2.103 5.872 1.00 0.00 C ATOM 591 C CYS A 42 -0.791 1.441 5.124 1.00 0.00 C ATOM 592 O CYS A 42 -0.041 0.647 5.692 1.00 0.00 O ATOM 593 CB CYS A 42 -3.237 1.320 5.634 1.00 0.00 C ATOM 594 SG CYS A 42 -4.529 1.620 6.882 1.00 0.00 S ATOM 0 H CYS A 42 -2.823 3.632 4.738 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.713 2.097 6.937 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.630 1.579 4.651 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.006 0.255 5.615 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.583 0.916 6.593 1.00 0.00 H new ATOM 599 N VAL A 43 -0.654 1.775 3.844 1.00 0.00 N ATOM 600 CA VAL A 43 0.409 1.215 3.018 1.00 0.00 C ATOM 601 C VAL A 43 1.777 1.716 3.467 1.00 0.00 C ATOM 602 O VAL A 43 2.709 0.932 3.644 1.00 0.00 O ATOM 603 CB VAL A 43 0.209 1.567 1.531 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.441 1.192 0.723 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.030 0.876 0.983 1.00 0.00 C ATOM 0 H VAL A 43 -1.266 2.430 3.357 1.00 0.00 H new ATOM 0 HA VAL A 43 0.365 0.132 3.137 1.00 0.00 H new ATOM 0 HB VAL A 43 0.064 2.644 1.446 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.281 1.448 -0.324 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.305 1.738 1.102 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.622 0.121 0.811 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.156 1.135 -0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.917 -0.204 1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.906 1.201 1.545 1.00 0.00 H new ATOM 615 N ALA A 44 1.890 3.027 3.651 1.00 0.00 N ATOM 616 CA ALA A 44 3.143 3.633 4.083 1.00 0.00 C ATOM 617 C ALA A 44 3.559 3.114 5.455 1.00 0.00 C ATOM 618 O ALA A 44 4.738 2.855 5.702 1.00 0.00 O ATOM 619 CB ALA A 44 3.016 5.149 4.106 1.00 0.00 C ATOM 0 H ALA A 44 1.128 3.690 3.507 1.00 0.00 H new ATOM 0 HA ALA A 44 3.918 3.355 3.368 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.959 5.588 4.431 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.773 5.509 3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.225 5.437 4.798 1.00 0.00 H new ATOM 625 N LYS A 45 2.585 2.964 6.347 1.00 0.00 N ATOM 626 CA LYS A 45 2.850 2.476 7.695 1.00 0.00 C ATOM 627 C LYS A 45 3.472 1.084 7.657 1.00 0.00 C ATOM 628 O LYS A 45 4.260 0.721 8.531 1.00 0.00 O ATOM 629 CB LYS A 45 1.555 2.445 8.511 1.00 0.00 C ATOM 630 CG LYS A 45 1.330 3.697 9.341 1.00 0.00 C ATOM 631 CD LYS A 45 -0.140 3.887 9.676 1.00 0.00 C ATOM 632 CE LYS A 45 -0.513 3.176 10.967 1.00 0.00 C ATOM 633 NZ LYS A 45 -0.347 4.059 12.155 1.00 0.00 N ATOM 0 H LYS A 45 1.604 3.174 6.160 1.00 0.00 H new ATOM 0 HA LYS A 45 3.556 3.157 8.170 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.712 2.312 7.834 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.573 1.579 9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.909 3.633 10.262 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.695 4.567 8.795 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.359 4.951 9.769 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.753 3.506 8.859 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.547 2.836 10.909 1.00 0.00 H new ATOM 0 HE3 LYS A 45 0.108 2.288 11.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.611 3.537 13.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.645 4.363 12.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.959 4.894 12.055 1.00 0.00 H new ATOM 647 N TYR A 46 3.114 0.309 6.639 1.00 0.00 N ATOM 648 CA TYR A 46 3.637 -1.044 6.488 1.00 0.00 C ATOM 649 C TYR A 46 4.899 -1.048 5.630 1.00 0.00 C ATOM 650 O TYR A 46 5.738 -1.941 5.743 1.00 0.00 O ATOM 651 CB TYR A 46 2.580 -1.956 5.863 1.00 0.00 C ATOM 652 CG TYR A 46 2.810 -3.425 6.134 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.484 -3.985 7.363 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.353 -4.254 5.160 1.00 0.00 C ATOM 655 CE1 TYR A 46 2.694 -5.327 7.615 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.565 -5.598 5.403 1.00 0.00 C ATOM 657 CZ TYR A 46 3.234 -6.129 6.632 1.00 0.00 C ATOM 658 OH TYR A 46 3.443 -7.466 6.878 1.00 0.00 O ATOM 0 H TYR A 46 2.464 0.594 5.906 1.00 0.00 H new ATOM 0 HA TYR A 46 3.891 -1.420 7.479 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.598 -1.674 6.244 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.563 -1.792 4.785 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.059 -3.360 8.135 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.614 -3.841 4.197 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.437 -5.746 8.577 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.987 -6.229 4.635 1.00 0.00 H new ATOM 0 HH TYR A 46 3.828 -7.889 6.082 1.00 0.00 H new ATOM 668 N PHE A 47 5.026 -0.041 4.771 1.00 0.00 N ATOM 669 CA PHE A 47 6.184 0.073 3.893 1.00 0.00 C ATOM 670 C PHE A 47 7.029 1.288 4.263 1.00 0.00 C ATOM 671 O PHE A 47 7.669 1.896 3.405 1.00 0.00 O ATOM 672 CB PHE A 47 5.736 0.175 2.433 1.00 0.00 C ATOM 673 CG PHE A 47 5.058 -1.066 1.926 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.572 -2.320 2.216 1.00 0.00 C ATOM 675 CD2 PHE A 47 3.908 -0.979 1.159 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.951 -3.464 1.752 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.282 -2.119 0.692 1.00 0.00 C ATOM 678 CZ PHE A 47 3.805 -3.363 0.988 1.00 0.00 C ATOM 0 H PHE A 47 4.341 0.707 4.665 1.00 0.00 H new ATOM 0 HA PHE A 47 6.792 -0.823 4.017 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.055 1.020 2.328 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.604 0.386 1.809 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.469 -2.404 2.812 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.496 -0.009 0.923 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.361 -4.435 1.986 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.385 -2.038 0.096 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.318 -4.255 0.622 1.00 0.00 H new ATOM 688 N GLN A 48 7.026 1.635 5.546 1.00 0.00 N ATOM 689 CA GLN A 48 7.791 2.778 6.030 1.00 0.00 C ATOM 690 C GLN A 48 9.189 2.795 5.419 1.00 0.00 C ATOM 691 O GLN A 48 9.612 1.828 4.786 1.00 0.00 O ATOM 692 CB GLN A 48 7.890 2.744 7.556 1.00 0.00 C ATOM 693 CG GLN A 48 7.843 4.121 8.199 1.00 0.00 C ATOM 694 CD GLN A 48 8.661 4.197 9.473 1.00 0.00 C ATOM 695 OE1 GLN A 48 8.126 4.444 10.554 1.00 0.00 O ATOM 696 NE2 GLN A 48 9.966 3.984 9.353 1.00 0.00 N ATOM 0 H GLN A 48 6.502 1.141 6.269 1.00 0.00 H new ATOM 0 HA GLN A 48 7.270 3.686 5.727 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.074 2.139 7.951 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.819 2.251 7.841 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.212 4.862 7.490 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.808 4.380 8.420 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.368 3.782 8.437 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.567 4.022 10.176 1.00 0.00 H new ATOM 755 N PRO A 53 9.612 -3.359 -0.115 1.00 0.00 N ATOM 756 CA PRO A 53 8.344 -3.605 0.578 1.00 0.00 C ATOM 757 C PRO A 53 7.773 -4.985 0.270 1.00 0.00 C ATOM 758 O PRO A 53 7.884 -5.477 -0.853 1.00 0.00 O ATOM 759 CB PRO A 53 7.423 -2.511 0.031 1.00 0.00 C ATOM 760 CG PRO A 53 7.990 -2.171 -1.304 1.00 0.00 C ATOM 761 CD PRO A 53 9.478 -2.351 -1.180 1.00 0.00 C ATOM 0 HA PRO A 53 8.460 -3.581 1.662 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.395 -2.864 -0.054 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.408 -1.641 0.688 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.582 -2.820 -2.078 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.743 -1.147 -1.584 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.921 -2.693 -2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.975 -1.418 -0.915 1.00 0.00 H new ATOM 769 N ARG A 54 7.162 -5.604 1.274 1.00 0.00 N ATOM 770 CA ARG A 54 6.574 -6.929 1.111 1.00 0.00 C ATOM 771 C ARG A 54 5.082 -6.904 1.428 1.00 0.00 C ATOM 772 O ARG A 54 4.671 -6.453 2.497 1.00 0.00 O ATOM 773 CB ARG A 54 7.282 -7.939 2.015 1.00 0.00 C ATOM 774 CG ARG A 54 8.702 -8.257 1.578 1.00 0.00 C ATOM 775 CD ARG A 54 9.129 -9.643 2.036 1.00 0.00 C ATOM 776 NE ARG A 54 10.563 -9.860 1.860 1.00 0.00 N ATOM 777 CZ ARG A 54 11.264 -10.741 2.565 1.00 0.00 C ATOM 778 NH1 ARG A 54 10.667 -11.484 3.486 1.00 0.00 N ATOM 779 NH2 ARG A 54 12.566 -10.880 2.347 1.00 0.00 N ATOM 0 H ARG A 54 7.061 -5.210 2.209 1.00 0.00 H new ATOM 0 HA ARG A 54 6.702 -7.231 0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.303 -7.550 3.033 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.703 -8.862 2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.772 -8.194 0.492 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.385 -7.512 1.986 1.00 0.00 H new ATOM 0 HD2 ARG A 54 8.869 -9.774 3.086 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.577 -10.397 1.474 1.00 0.00 H new ATOM 0 HE ARG A 54 11.052 -9.305 1.158 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.666 -11.380 3.655 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.208 -12.160 4.026 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.028 -10.310 1.638 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.104 -11.556 2.888 1.00 0.00 H new ATOM 793 N CYS A 55 4.275 -7.391 0.491 1.00 0.00 N ATOM 794 CA CYS A 55 2.828 -7.424 0.669 1.00 0.00 C ATOM 795 C CYS A 55 2.450 -8.252 1.894 1.00 0.00 C ATOM 796 O CYS A 55 2.886 -9.390 2.064 1.00 0.00 O ATOM 797 CB CYS A 55 2.153 -8.001 -0.578 1.00 0.00 C ATOM 798 SG CYS A 55 0.333 -7.963 -0.522 1.00 0.00 S ATOM 0 H CYS A 55 4.599 -7.768 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 55 2.482 -6.402 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.491 -7.444 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.480 -9.032 -0.711 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.138 -7.924 -1.733 1.00 0.00 H new ATOM 803 N PRO A 56 1.618 -7.667 2.769 1.00 0.00 N ATOM 804 CA PRO A 56 1.162 -8.332 3.993 1.00 0.00 C ATOM 805 C PRO A 56 0.205 -9.484 3.705 1.00 0.00 C ATOM 806 O PRO A 56 -0.350 -10.088 4.623 1.00 0.00 O ATOM 807 CB PRO A 56 0.441 -7.216 4.755 1.00 0.00 C ATOM 808 CG PRO A 56 0.004 -6.259 3.700 1.00 0.00 C ATOM 809 CD PRO A 56 1.059 -6.312 2.630 1.00 0.00 C ATOM 0 HA PRO A 56 1.988 -8.780 4.545 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.410 -7.604 5.314 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.104 -6.736 5.475 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.971 -6.537 3.301 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.093 -5.251 4.103 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.634 -6.152 1.639 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.820 -5.546 2.778 1.00 0.00 H new ATOM 817 N HIS A 57 0.018 -9.785 2.424 1.00 0.00 N ATOM 818 CA HIS A 57 -0.871 -10.866 2.015 1.00 0.00 C ATOM 819 C HIS A 57 -0.098 -11.957 1.280 1.00 0.00 C ATOM 820 O HIS A 57 -0.267 -13.145 1.555 1.00 0.00 O ATOM 821 CB HIS A 57 -1.989 -10.327 1.121 1.00 0.00 C ATOM 822 CG HIS A 57 -3.113 -11.295 0.917 1.00 0.00 C ATOM 823 ND1 HIS A 57 -4.308 -11.216 1.601 1.00 0.00 N ATOM 824 CD2 HIS A 57 -3.220 -12.367 0.098 1.00 0.00 C ATOM 825 CE1 HIS A 57 -5.100 -12.199 1.213 1.00 0.00 C ATOM 826 NE2 HIS A 57 -4.464 -12.912 0.301 1.00 0.00 N ATOM 0 H HIS A 57 0.470 -9.296 1.652 1.00 0.00 H new ATOM 0 HA HIS A 57 -1.312 -11.299 2.913 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.385 -9.411 1.560 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.570 -10.060 0.151 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -2.467 -12.727 -0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -6.098 -12.388 1.579 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -4.836 -13.734 -0.175 1.00 0.00 H new ATOM 834 N CYS A 58 0.750 -11.545 0.343 1.00 0.00 N ATOM 835 CA CYS A 58 1.549 -12.486 -0.433 1.00 0.00 C ATOM 836 C CYS A 58 3.040 -12.246 -0.212 1.00 0.00 C ATOM 837 O CYS A 58 3.873 -12.686 -1.002 1.00 0.00 O ATOM 838 CB CYS A 58 1.217 -12.362 -1.921 1.00 0.00 C ATOM 839 SG CYS A 58 1.605 -10.733 -2.637 1.00 0.00 S ATOM 0 H CYS A 58 0.901 -10.565 0.103 1.00 0.00 H new ATOM 0 HA CYS A 58 1.307 -13.494 -0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 58 1.765 -13.128 -2.470 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.156 -12.566 -2.064 1.00 0.00 H new ATOM 0 HG CYS A 58 0.981 -9.807 -1.972 1.00 0.00 H new ATOM 844 N ASN A 59 3.366 -11.544 0.869 1.00 0.00 N ATOM 845 CA ASN A 59 4.756 -11.245 1.195 1.00 0.00 C ATOM 846 C ASN A 59 5.588 -11.077 -0.073 1.00 0.00 C ATOM 847 O ASN A 59 6.758 -11.458 -0.115 1.00 0.00 O ATOM 848 CB ASN A 59 5.348 -12.357 2.063 1.00 0.00 C ATOM 849 CG ASN A 59 6.710 -11.990 2.622 1.00 0.00 C ATOM 850 OD1 ASN A 59 6.913 -10.880 3.115 1.00 0.00 O ATOM 851 ND2 ASN A 59 7.651 -12.924 2.547 1.00 0.00 N ATOM 0 H ASN A 59 2.687 -11.172 1.533 1.00 0.00 H new ATOM 0 HA ASN A 59 4.780 -10.308 1.751 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.667 -12.574 2.886 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.434 -13.269 1.472 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.587 -12.735 2.906 1.00 0.00 H new ATOM 0 HD22 ASN A 59 7.438 -13.830 2.130 1.00 0.00 H new ATOM 858 N ASP A 60 4.976 -10.503 -1.103 1.00 0.00 N ATOM 859 CA ASP A 60 5.660 -10.282 -2.372 1.00 0.00 C ATOM 860 C ASP A 60 6.065 -8.819 -2.524 1.00 0.00 C ATOM 861 O ASP A 60 5.444 -7.929 -1.940 1.00 0.00 O ATOM 862 CB ASP A 60 4.763 -10.700 -3.539 1.00 0.00 C ATOM 863 CG ASP A 60 5.558 -11.089 -4.769 1.00 0.00 C ATOM 864 OD1 ASP A 60 6.750 -11.435 -4.622 1.00 0.00 O ATOM 865 OD2 ASP A 60 4.989 -11.049 -5.880 1.00 0.00 O ATOM 0 H ASP A 60 4.008 -10.182 -1.084 1.00 0.00 H new ATOM 0 HA ASP A 60 6.563 -10.893 -2.381 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.140 -11.540 -3.232 1.00 0.00 H new ATOM 0 HB3 ASP A 60 4.091 -9.879 -3.789 1.00 0.00 H new ATOM 870 N TYR A 61 7.108 -8.578 -3.309 1.00 0.00 N ATOM 871 CA TYR A 61 7.598 -7.223 -3.534 1.00 0.00 C ATOM 872 C TYR A 61 6.482 -6.318 -4.048 1.00 0.00 C ATOM 873 O TYR A 61 5.893 -6.576 -5.098 1.00 0.00 O ATOM 874 CB TYR A 61 8.758 -7.237 -4.531 1.00 0.00 C ATOM 875 CG TYR A 61 8.924 -5.936 -5.285 1.00 0.00 C ATOM 876 CD1 TYR A 61 8.211 -5.690 -6.451 1.00 0.00 C ATOM 877 CD2 TYR A 61 9.795 -4.954 -4.829 1.00 0.00 C ATOM 878 CE1 TYR A 61 8.361 -4.504 -7.143 1.00 0.00 C ATOM 879 CE2 TYR A 61 9.950 -3.764 -5.514 1.00 0.00 C ATOM 880 CZ TYR A 61 9.231 -3.544 -6.670 1.00 0.00 C ATOM 881 OH TYR A 61 9.382 -2.360 -7.356 1.00 0.00 O ATOM 0 H TYR A 61 7.631 -9.303 -3.801 1.00 0.00 H new ATOM 0 HA TYR A 61 7.951 -6.829 -2.581 1.00 0.00 H new ATOM 0 HB2 TYR A 61 9.682 -7.458 -3.997 1.00 0.00 H new ATOM 0 HB3 TYR A 61 8.602 -8.044 -5.246 1.00 0.00 H new ATOM 0 HD1 TYR A 61 7.527 -6.439 -6.823 1.00 0.00 H new ATOM 0 HD2 TYR A 61 10.360 -5.124 -3.924 1.00 0.00 H new ATOM 0 HE1 TYR A 61 7.800 -4.329 -8.049 1.00 0.00 H new ATOM 0 HE2 TYR A 61 10.630 -3.010 -5.146 1.00 0.00 H new ATOM 0 HH TYR A 61 10.030 -1.792 -6.890 1.00 0.00 H new ATOM 891 N TRP A 62 6.197 -5.259 -3.300 1.00 0.00 N ATOM 892 CA TRP A 62 5.152 -4.314 -3.679 1.00 0.00 C ATOM 893 C TRP A 62 5.313 -3.879 -5.132 1.00 0.00 C ATOM 894 O TRP A 62 6.253 -3.169 -5.491 1.00 0.00 O ATOM 895 CB TRP A 62 5.183 -3.092 -2.761 1.00 0.00 C ATOM 896 CG TRP A 62 3.859 -2.400 -2.648 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.615 -1.065 -2.803 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.596 -3.008 -2.354 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.278 -0.807 -2.623 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.631 -1.982 -2.347 1.00 0.00 C ATOM 901 CE3 TRP A 62 2.187 -4.319 -2.098 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.285 -2.229 -2.093 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.851 -4.563 -1.845 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.088 -3.522 -1.845 1.00 0.00 C ATOM 0 H TRP A 62 6.674 -5.032 -2.428 1.00 0.00 H new ATOM 0 HA TRP A 62 4.189 -4.814 -3.573 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.509 -3.401 -1.768 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.924 -2.385 -3.134 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.364 -0.321 -3.033 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.838 0.111 -2.685 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.903 -5.128 -2.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.440 -1.428 -2.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.524 -5.573 -1.644 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.126 -3.745 -1.645 1.00 0.00 H new ATOM 915 N PRO A 63 4.376 -4.312 -5.988 1.00 0.00 N ATOM 916 CA PRO A 63 4.392 -3.977 -7.415 1.00 0.00 C ATOM 917 C PRO A 63 4.084 -2.506 -7.669 1.00 0.00 C ATOM 918 O PRO A 63 4.373 -1.977 -8.743 1.00 0.00 O ATOM 919 CB PRO A 63 3.289 -4.863 -8.000 1.00 0.00 C ATOM 920 CG PRO A 63 2.365 -5.120 -6.860 1.00 0.00 C ATOM 921 CD PRO A 63 3.228 -5.161 -5.628 1.00 0.00 C ATOM 0 HA PRO A 63 5.373 -4.143 -7.861 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.775 -4.364 -8.822 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.697 -5.793 -8.397 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.612 -4.335 -6.783 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.832 -6.061 -6.994 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.701 -4.776 -4.755 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.539 -6.178 -5.389 1.00 0.00 H new ATOM 929 N HIS A 64 3.495 -1.849 -6.675 1.00 0.00 N ATOM 930 CA HIS A 64 3.149 -0.437 -6.791 1.00 0.00 C ATOM 931 C HIS A 64 4.111 0.427 -5.981 1.00 0.00 C ATOM 932 O HIS A 64 5.009 -0.086 -5.314 1.00 0.00 O ATOM 933 CB HIS A 64 1.714 -0.201 -6.318 1.00 0.00 C ATOM 934 CG HIS A 64 1.012 0.896 -7.058 1.00 0.00 C ATOM 935 ND1 HIS A 64 0.118 1.819 -6.633 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 1.198 1.136 -8.403 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -0.215 2.592 -7.717 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 0.451 2.160 -8.773 1.00 0.00 N flip ATOM 0 H HIS A 64 3.247 -2.272 -5.780 1.00 0.00 H new ATOM 0 HA HIS A 64 3.230 -0.154 -7.841 1.00 0.00 H new ATOM 0 HB2 HIS A 64 1.147 -1.125 -6.430 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.725 0.039 -5.255 1.00 0.00 H new ATOM 0 HD2 HIS A 64 1.853 0.574 -9.053 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -0.909 3.419 -7.708 1.00 0.00 H new ATOM 0 HE2 HIS A 64 0.397 2.551 -9.714 1.00 0.00 H new ATOM 946 N GLU A 65 3.917 1.741 -6.046 1.00 0.00 N ATOM 947 CA GLU A 65 4.770 2.675 -5.320 1.00 0.00 C ATOM 948 C GLU A 65 4.312 2.816 -3.871 1.00 0.00 C ATOM 949 O GLU A 65 3.255 2.311 -3.491 1.00 0.00 O ATOM 950 CB GLU A 65 4.763 4.044 -6.004 1.00 0.00 C ATOM 951 CG GLU A 65 3.390 4.693 -6.052 1.00 0.00 C ATOM 952 CD GLU A 65 3.334 5.870 -7.006 1.00 0.00 C ATOM 953 OE1 GLU A 65 3.654 6.998 -6.576 1.00 0.00 O ATOM 954 OE2 GLU A 65 2.971 5.664 -8.183 1.00 0.00 O ATOM 0 H GLU A 65 3.178 2.182 -6.593 1.00 0.00 H new ATOM 0 HA GLU A 65 5.786 2.279 -5.325 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.451 4.707 -5.479 1.00 0.00 H new ATOM 0 HB3 GLU A 65 5.140 3.935 -7.021 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.652 3.950 -6.354 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.115 5.028 -5.052 1.00 0.00 H new ATOM 961 N ILE A 66 5.115 3.505 -3.067 1.00 0.00 N ATOM 962 CA ILE A 66 4.793 3.713 -1.661 1.00 0.00 C ATOM 963 C ILE A 66 4.316 5.139 -1.411 1.00 0.00 C ATOM 964 O ILE A 66 4.986 6.113 -1.756 1.00 0.00 O ATOM 965 CB ILE A 66 6.006 3.423 -0.757 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.510 1.996 -0.984 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.640 3.635 0.704 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.465 0.936 -0.714 1.00 0.00 C ATOM 0 H ILE A 66 5.993 3.929 -3.366 1.00 0.00 H new ATOM 0 HA ILE A 66 3.992 3.016 -1.415 1.00 0.00 H new ATOM 0 HB ILE A 66 6.807 4.116 -1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.855 1.901 -2.014 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.372 1.817 -0.341 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.507 3.426 1.330 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.324 4.667 0.854 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.826 2.963 0.976 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.892 -0.050 -0.895 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.137 1.004 0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.612 1.089 -1.375 1.00 0.00 H new ATOM 980 N PRO A 67 3.132 5.268 -0.796 1.00 0.00 N ATOM 981 CA PRO A 67 2.539 6.572 -0.484 1.00 0.00 C ATOM 982 C PRO A 67 3.300 7.306 0.615 1.00 0.00 C ATOM 983 O PRO A 67 4.196 6.745 1.246 1.00 0.00 O ATOM 984 CB PRO A 67 1.128 6.216 -0.010 1.00 0.00 C ATOM 985 CG PRO A 67 1.239 4.820 0.498 1.00 0.00 C ATOM 986 CD PRO A 67 2.279 4.150 -0.357 1.00 0.00 C ATOM 0 HA PRO A 67 2.558 7.244 -1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.790 6.896 0.772 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.408 6.284 -0.825 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.531 4.809 1.548 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.283 4.302 0.427 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.846 3.409 0.207 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.830 3.631 -1.204 1.00 0.00 H new ATOM 994 N LYS A 68 2.938 8.565 0.839 1.00 0.00 N ATOM 995 CA LYS A 68 3.585 9.377 1.863 1.00 0.00 C ATOM 996 C LYS A 68 2.769 9.379 3.152 1.00 0.00 C ATOM 997 O LYS A 68 1.567 9.114 3.137 1.00 0.00 O ATOM 998 CB LYS A 68 3.773 10.811 1.363 1.00 0.00 C ATOM 999 CG LYS A 68 4.688 10.919 0.156 1.00 0.00 C ATOM 1000 CD LYS A 68 5.101 12.358 -0.104 1.00 0.00 C ATOM 1001 CE LYS A 68 4.019 13.123 -0.850 1.00 0.00 C ATOM 1002 NZ LYS A 68 3.914 12.691 -2.271 1.00 0.00 N ATOM 0 H LYS A 68 2.200 9.045 0.325 1.00 0.00 H new ATOM 0 HA LYS A 68 4.562 8.941 2.073 1.00 0.00 H new ATOM 0 HB2 LYS A 68 2.799 11.229 1.109 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.179 11.419 2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.576 10.308 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.181 10.521 -0.723 1.00 0.00 H new ATOM 0 HD2 LYS A 68 5.311 12.854 0.844 1.00 0.00 H new ATOM 0 HD3 LYS A 68 6.024 12.374 -0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 68 3.060 12.974 -0.353 1.00 0.00 H new ATOM 0 HE3 LYS A 68 4.236 14.190 -0.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.375 13.399 -2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.867 12.599 -2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 3.427 11.774 -2.320 1.00 0.00 H new