USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 284 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 42 SER OG : rot -120:sc= 0.193 USER MOD Set 1.2: A 44 HIS : no HD1:sc= -0.0875 X(o=0.1,f=-0.36) USER MOD Set 2.1: A 23 CYS SG : rot 157:sc= 1.78 USER MOD Set 2.2: A 25 ASN : amide:sc= -0.0216 K(o=1.3,f=-0.89) USER MOD Set 2.3: A 26 CYS SG : rot -48:sc= -0.649 USER MOD Set 2.4: A 47 CYS SG : rot -132:sc= 1.37 USER MOD Set 2.5: A 48 SER OG : rot -57:sc= 0.06 USER MOD Set 2.6: A 51 CYS SG : rot 135:sc= -1.22 USER MOD Set 2.7: A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 147:sc= -0.817 (180deg=-2.3!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -119:sc=-0.00528 (180deg=-0.818) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.281 X(o=-0.28,f=-0.0028) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0.328 K(o=0.33,f=-0.94) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= -0.0979 USER MOD Single : A 56 SER OG : rot 43:sc= 0.844 USER MOD ----------------------------------------------------------------- ATOM 251 N LYS A 20 6.113 3.925 -1.578 1.00 0.00 N ATOM 252 CA LYS A 20 6.362 2.517 -1.295 1.00 0.00 C ATOM 253 C LYS A 20 5.143 1.668 -1.645 1.00 0.00 C ATOM 254 O LYS A 20 4.008 2.139 -1.578 1.00 0.00 O ATOM 255 CB LYS A 20 6.721 2.328 0.180 1.00 0.00 C ATOM 256 CG LYS A 20 7.475 1.040 0.462 1.00 0.00 C ATOM 257 CD LYS A 20 8.348 1.164 1.700 1.00 0.00 C ATOM 258 CE LYS A 20 9.683 1.817 1.377 1.00 0.00 C ATOM 259 NZ LYS A 20 9.584 3.303 1.360 1.00 0.00 N ATOM 0 HA LYS A 20 7.200 2.191 -1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.326 3.173 0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.806 2.341 0.773 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.765 0.224 0.597 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.095 0.785 -0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.828 1.752 2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.519 0.176 2.127 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.425 1.511 2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.034 1.465 0.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.480 3.714 1.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.392 3.627 0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.811 3.607 1.986 1.00 0.00 H new ATOM 273 N ILE A 21 5.387 0.416 -2.016 1.00 0.00 N ATOM 274 CA ILE A 21 4.310 -0.498 -2.374 1.00 0.00 C ATOM 275 C ILE A 21 4.518 -1.869 -1.738 1.00 0.00 C ATOM 276 O ILE A 21 5.632 -2.393 -1.715 1.00 0.00 O ATOM 277 CB ILE A 21 4.196 -0.665 -3.900 1.00 0.00 C ATOM 278 CG1 ILE A 21 4.039 0.700 -4.574 1.00 0.00 C ATOM 279 CG2 ILE A 21 3.024 -1.571 -4.248 1.00 0.00 C ATOM 280 CD1 ILE A 21 4.095 0.638 -6.084 1.00 0.00 C ATOM 0 H ILE A 21 6.321 0.011 -2.077 1.00 0.00 H new ATOM 0 HA ILE A 21 3.387 -0.060 -1.995 1.00 0.00 H new ATOM 0 HB ILE A 21 5.111 -1.129 -4.269 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.088 1.138 -4.271 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.825 1.365 -4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.957 -1.679 -5.331 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.174 -2.551 -3.794 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.101 -1.133 -3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.977 1.641 -6.494 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.056 0.229 -6.396 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.292 -0.001 -6.452 1.00 0.00 H new ATOM 292 N THR A 22 3.437 -2.447 -1.223 1.00 0.00 N ATOM 293 CA THR A 22 3.500 -3.757 -0.588 1.00 0.00 C ATOM 294 C THR A 22 2.448 -4.698 -1.163 1.00 0.00 C ATOM 295 O THR A 22 1.434 -4.256 -1.704 1.00 0.00 O ATOM 296 CB THR A 22 3.300 -3.652 0.936 1.00 0.00 C ATOM 297 OG1 THR A 22 2.218 -2.762 1.229 1.00 0.00 O ATOM 298 CG2 THR A 22 4.569 -3.158 1.615 1.00 0.00 C ATOM 0 H THR A 22 2.507 -2.028 -1.234 1.00 0.00 H new ATOM 0 HA THR A 22 4.493 -4.159 -0.791 1.00 0.00 H new ATOM 0 HB THR A 22 3.065 -4.645 1.319 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.097 -2.703 2.200 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.404 -3.092 2.690 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.383 -3.854 1.415 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.830 -2.174 1.227 1.00 0.00 H new ATOM 306 N CYS A 23 2.694 -5.998 -1.042 1.00 0.00 N ATOM 307 CA CYS A 23 1.768 -7.003 -1.550 1.00 0.00 C ATOM 308 C CYS A 23 0.407 -6.882 -0.869 1.00 0.00 C ATOM 309 O CYS A 23 0.323 -6.674 0.341 1.00 0.00 O ATOM 310 CB CYS A 23 2.336 -8.407 -1.332 1.00 0.00 C ATOM 311 SG CYS A 23 1.237 -9.749 -1.888 1.00 0.00 S ATOM 0 H CYS A 23 3.528 -6.381 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 23 1.637 -6.833 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.287 -8.489 -1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.547 -8.541 -0.271 1.00 0.00 H new ATOM 0 HG CYS A 23 1.941 -10.816 -2.126 1.00 0.00 H new ATOM 316 N ALA A 24 -0.655 -7.013 -1.657 1.00 0.00 N ATOM 317 CA ALA A 24 -2.012 -6.921 -1.131 1.00 0.00 C ATOM 318 C ALA A 24 -2.456 -8.247 -0.523 1.00 0.00 C ATOM 319 O ALA A 24 -3.649 -8.491 -0.347 1.00 0.00 O ATOM 320 CB ALA A 24 -2.975 -6.492 -2.228 1.00 0.00 C ATOM 0 H ALA A 24 -0.602 -7.183 -2.661 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.019 -6.169 -0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.984 -6.427 -1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.676 -5.517 -2.614 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.955 -7.224 -3.036 1.00 0.00 H new ATOM 326 N ASN A 25 -1.489 -9.101 -0.206 1.00 0.00 N ATOM 327 CA ASN A 25 -1.781 -10.404 0.381 1.00 0.00 C ATOM 328 C ASN A 25 -0.916 -10.652 1.613 1.00 0.00 C ATOM 329 O ASN A 25 -1.429 -10.849 2.716 1.00 0.00 O ATOM 330 CB ASN A 25 -1.553 -11.513 -0.648 1.00 0.00 C ATOM 331 CG ASN A 25 -2.298 -12.787 -0.299 1.00 0.00 C ATOM 332 OD1 ASN A 25 -3.444 -12.980 -0.706 1.00 0.00 O ATOM 333 ND2 ASN A 25 -1.648 -13.664 0.457 1.00 0.00 N ATOM 0 H ASN A 25 -0.496 -8.915 -0.346 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.827 -10.411 0.686 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.874 -11.165 -1.630 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.486 -11.726 -0.718 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.098 -14.540 0.723 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.699 -13.462 0.771 1.00 0.00 H new ATOM 340 N CYS A 26 0.398 -10.641 1.418 1.00 0.00 N ATOM 341 CA CYS A 26 1.336 -10.864 2.512 1.00 0.00 C ATOM 342 C CYS A 26 1.819 -9.539 3.094 1.00 0.00 C ATOM 343 O CYS A 26 2.401 -9.499 4.178 1.00 0.00 O ATOM 344 CB CYS A 26 2.531 -11.688 2.027 1.00 0.00 C ATOM 345 SG CYS A 26 3.391 -10.973 0.590 1.00 0.00 S ATOM 0 H CYS A 26 0.838 -10.480 0.512 1.00 0.00 H new ATOM 0 HA CYS A 26 0.817 -11.416 3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.242 -11.795 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.188 -12.690 1.770 1.00 0.00 H new ATOM 0 HG CYS A 26 2.520 -10.646 -0.318 1.00 0.00 H new ATOM 350 N LYS A 27 1.573 -8.455 2.365 1.00 0.00 N ATOM 351 CA LYS A 27 1.981 -7.127 2.807 1.00 0.00 C ATOM 352 C LYS A 27 3.498 -7.040 2.940 1.00 0.00 C ATOM 353 O LYS A 27 4.017 -6.565 3.951 1.00 0.00 O ATOM 354 CB LYS A 27 1.321 -6.787 4.146 1.00 0.00 C ATOM 355 CG LYS A 27 -0.150 -6.427 4.024 1.00 0.00 C ATOM 356 CD LYS A 27 -0.338 -5.059 3.390 1.00 0.00 C ATOM 357 CE LYS A 27 -1.811 -4.697 3.273 1.00 0.00 C ATOM 358 NZ LYS A 27 -2.501 -5.512 2.235 1.00 0.00 N ATOM 0 H LYS A 27 1.093 -8.471 1.465 1.00 0.00 H new ATOM 0 HA LYS A 27 1.658 -6.406 2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.424 -7.638 4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.854 -5.953 4.603 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.661 -7.180 3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.611 -6.438 5.011 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.177 -4.306 3.987 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.120 -5.049 2.401 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.299 -4.846 4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.907 -3.639 3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.877 -4.885 1.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.825 -6.180 1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.283 -6.040 2.672 1.00 0.00 H new ATOM 372 N LYS A 28 4.205 -7.500 1.913 1.00 0.00 N ATOM 373 CA LYS A 28 5.663 -7.471 1.913 1.00 0.00 C ATOM 374 C LYS A 28 6.183 -6.270 1.131 1.00 0.00 C ATOM 375 O LYS A 28 5.614 -5.864 0.118 1.00 0.00 O ATOM 376 CB LYS A 28 6.218 -8.764 1.312 1.00 0.00 C ATOM 377 CG LYS A 28 6.360 -9.892 2.320 1.00 0.00 C ATOM 378 CD LYS A 28 6.567 -11.231 1.633 1.00 0.00 C ATOM 379 CE LYS A 28 8.031 -11.464 1.294 1.00 0.00 C ATOM 380 NZ LYS A 28 8.203 -12.560 0.300 1.00 0.00 N ATOM 0 H LYS A 28 3.792 -7.898 1.070 1.00 0.00 H new ATOM 0 HA LYS A 28 6.000 -7.383 2.946 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.562 -9.090 0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.192 -8.560 0.869 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.202 -9.687 2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.468 -9.937 2.945 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.211 -12.032 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.971 -11.269 0.721 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.463 -10.545 0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.580 -11.709 2.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.215 -12.688 0.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.814 -13.444 0.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.701 -12.315 -0.577 1.00 0.00 H new ATOM 394 N PRO A 29 7.293 -5.687 1.609 1.00 0.00 N ATOM 395 CA PRO A 29 7.915 -4.525 0.969 1.00 0.00 C ATOM 396 C PRO A 29 8.558 -4.876 -0.369 1.00 0.00 C ATOM 397 O PRO A 29 9.692 -5.356 -0.417 1.00 0.00 O ATOM 398 CB PRO A 29 8.982 -4.092 1.978 1.00 0.00 C ATOM 399 CG PRO A 29 9.303 -5.330 2.743 1.00 0.00 C ATOM 400 CD PRO A 29 8.024 -6.118 2.812 1.00 0.00 C ATOM 0 HA PRO A 29 7.186 -3.748 0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 29 9.865 -3.697 1.476 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.610 -3.306 2.635 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.088 -5.902 2.248 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.667 -5.088 3.742 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.212 -7.192 2.805 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.465 -5.899 3.722 1.00 0.00 H new ATOM 408 N LEU A 30 7.829 -4.632 -1.452 1.00 0.00 N ATOM 409 CA LEU A 30 8.329 -4.922 -2.792 1.00 0.00 C ATOM 410 C LEU A 30 9.326 -3.859 -3.243 1.00 0.00 C ATOM 411 O LEU A 30 9.271 -2.714 -2.795 1.00 0.00 O ATOM 412 CB LEU A 30 7.168 -5.003 -3.784 1.00 0.00 C ATOM 413 CG LEU A 30 5.990 -5.884 -3.368 1.00 0.00 C ATOM 414 CD1 LEU A 30 4.775 -5.597 -4.237 1.00 0.00 C ATOM 415 CD2 LEU A 30 6.369 -7.356 -3.449 1.00 0.00 C ATOM 0 H LEU A 30 6.890 -4.234 -1.429 1.00 0.00 H new ATOM 0 HA LEU A 30 8.841 -5.884 -2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.796 -3.994 -3.961 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.554 -5.372 -4.735 1.00 0.00 H new ATOM 0 HG LEU A 30 5.735 -5.651 -2.334 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.947 -6.234 -3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.489 -4.551 -4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.017 -5.801 -5.280 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.518 -7.968 -3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.651 -7.603 -4.472 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.210 -7.552 -2.783 1.00 0.00 H new ATOM 427 N GLN A 31 10.234 -4.247 -4.133 1.00 0.00 N ATOM 428 CA GLN A 31 11.241 -3.326 -4.646 1.00 0.00 C ATOM 429 C GLN A 31 10.981 -2.996 -6.112 1.00 0.00 C ATOM 430 O GLN A 31 10.432 -3.809 -6.855 1.00 0.00 O ATOM 431 CB GLN A 31 12.639 -3.925 -4.486 1.00 0.00 C ATOM 432 CG GLN A 31 12.997 -4.259 -3.047 1.00 0.00 C ATOM 433 CD GLN A 31 13.625 -3.089 -2.315 1.00 0.00 C ATOM 434 OE1 GLN A 31 13.035 -2.012 -2.220 1.00 0.00 O ATOM 435 NE2 GLN A 31 14.829 -3.294 -1.793 1.00 0.00 N ATOM 0 H GLN A 31 10.293 -5.192 -4.513 1.00 0.00 H new ATOM 0 HA GLN A 31 11.180 -2.403 -4.069 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.708 -4.831 -5.088 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.373 -3.223 -4.881 1.00 0.00 H new ATOM 0 HG2 GLN A 31 12.098 -4.574 -2.517 1.00 0.00 H new ATOM 0 HG3 GLN A 31 13.687 -5.103 -3.035 1.00 0.00 H new ATOM 0 HE21 GLN A 31 15.281 -4.202 -1.896 1.00 0.00 H new ATOM 0 HE22 GLN A 31 15.301 -2.543 -1.290 1.00 0.00 H new ATOM 444 N LYS A 32 11.379 -1.796 -6.523 1.00 0.00 N ATOM 445 CA LYS A 32 11.191 -1.358 -7.901 1.00 0.00 C ATOM 446 C LYS A 32 11.769 -2.375 -8.879 1.00 0.00 C ATOM 447 O LYS A 32 11.161 -2.677 -9.906 1.00 0.00 O ATOM 448 CB LYS A 32 11.850 0.006 -8.118 1.00 0.00 C ATOM 449 CG LYS A 32 13.359 -0.012 -7.941 1.00 0.00 C ATOM 450 CD LYS A 32 13.985 1.307 -8.361 1.00 0.00 C ATOM 451 CE LYS A 32 15.329 1.526 -7.683 1.00 0.00 C ATOM 452 NZ LYS A 32 15.863 2.893 -7.939 1.00 0.00 N ATOM 0 H LYS A 32 11.834 -1.110 -5.921 1.00 0.00 H new ATOM 0 HA LYS A 32 10.120 -1.271 -8.086 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.615 0.358 -9.122 1.00 0.00 H new ATOM 0 HB3 LYS A 32 11.419 0.723 -7.420 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.602 -0.215 -6.898 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.786 -0.823 -8.531 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.115 1.321 -9.443 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.312 2.127 -8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.223 1.373 -6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 32 16.042 0.784 -8.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.780 3.003 -7.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.988 3.031 -8.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.195 3.601 -7.573 1.00 0.00 H new ATOM 466 N GLY A 33 12.945 -2.901 -8.554 1.00 0.00 N ATOM 467 CA GLY A 33 13.584 -3.880 -9.414 1.00 0.00 C ATOM 468 C GLY A 33 12.808 -5.179 -9.490 1.00 0.00 C ATOM 469 O GLY A 33 12.605 -5.726 -10.574 1.00 0.00 O ATOM 0 H GLY A 33 13.467 -2.667 -7.710 1.00 0.00 H new ATOM 0 HA2 GLY A 33 13.690 -3.465 -10.416 1.00 0.00 H new ATOM 0 HA3 GLY A 33 14.589 -4.082 -9.045 1.00 0.00 H new ATOM 473 N GLN A 34 12.375 -5.676 -8.336 1.00 0.00 N ATOM 474 CA GLN A 34 11.619 -6.922 -8.276 1.00 0.00 C ATOM 475 C GLN A 34 10.421 -6.877 -9.219 1.00 0.00 C ATOM 476 O GLN A 34 10.125 -5.841 -9.817 1.00 0.00 O ATOM 477 CB GLN A 34 11.147 -7.189 -6.846 1.00 0.00 C ATOM 478 CG GLN A 34 12.285 -7.357 -5.852 1.00 0.00 C ATOM 479 CD GLN A 34 12.982 -8.697 -5.984 1.00 0.00 C ATOM 480 OE1 GLN A 34 12.697 -9.635 -5.239 1.00 0.00 O ATOM 481 NE2 GLN A 34 13.902 -8.793 -6.937 1.00 0.00 N ATOM 0 H GLN A 34 12.535 -5.235 -7.430 1.00 0.00 H new ATOM 0 HA GLN A 34 12.277 -7.732 -8.591 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.511 -6.365 -6.522 1.00 0.00 H new ATOM 0 HB3 GLN A 34 10.532 -8.089 -6.837 1.00 0.00 H new ATOM 0 HG2 GLN A 34 13.012 -6.558 -5.999 1.00 0.00 H new ATOM 0 HG3 GLN A 34 11.896 -7.252 -4.839 1.00 0.00 H new ATOM 0 HE21 GLN A 34 14.106 -7.990 -7.532 1.00 0.00 H new ATOM 0 HE22 GLN A 34 14.404 -9.670 -7.074 1.00 0.00 H new ATOM 490 N THR A 35 9.733 -8.007 -9.349 1.00 0.00 N ATOM 491 CA THR A 35 8.568 -8.097 -10.220 1.00 0.00 C ATOM 492 C THR A 35 7.292 -8.299 -9.412 1.00 0.00 C ATOM 493 O THR A 35 7.261 -9.090 -8.470 1.00 0.00 O ATOM 494 CB THR A 35 8.711 -9.251 -11.231 1.00 0.00 C ATOM 495 OG1 THR A 35 9.866 -9.045 -12.051 1.00 0.00 O ATOM 496 CG2 THR A 35 7.473 -9.358 -12.108 1.00 0.00 C ATOM 0 H THR A 35 9.963 -8.873 -8.862 1.00 0.00 H new ATOM 0 HA THR A 35 8.505 -7.154 -10.763 1.00 0.00 H new ATOM 0 HB THR A 35 8.824 -10.181 -10.673 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.950 -9.784 -12.689 1.00 0.00 H new ATOM 0 HG21 THR A 35 7.597 -10.179 -12.814 1.00 0.00 H new ATOM 0 HG22 THR A 35 6.600 -9.545 -11.483 1.00 0.00 H new ATOM 0 HG23 THR A 35 7.334 -8.426 -12.656 1.00 0.00 H new ATOM 504 N ALA A 36 6.239 -7.579 -9.787 1.00 0.00 N ATOM 505 CA ALA A 36 4.959 -7.682 -9.099 1.00 0.00 C ATOM 506 C ALA A 36 3.857 -8.131 -10.052 1.00 0.00 C ATOM 507 O ALA A 36 4.091 -8.306 -11.249 1.00 0.00 O ATOM 508 CB ALA A 36 4.595 -6.350 -8.459 1.00 0.00 C ATOM 0 H ALA A 36 6.248 -6.918 -10.564 1.00 0.00 H new ATOM 0 HA ALA A 36 5.055 -8.435 -8.317 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.636 -6.442 -7.948 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.364 -6.070 -7.739 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.523 -5.583 -9.230 1.00 0.00 H new ATOM 514 N TYR A 37 2.657 -8.318 -9.516 1.00 0.00 N ATOM 515 CA TYR A 37 1.519 -8.751 -10.319 1.00 0.00 C ATOM 516 C TYR A 37 0.313 -7.845 -10.089 1.00 0.00 C ATOM 517 O TYR A 37 0.144 -7.284 -9.007 1.00 0.00 O ATOM 518 CB TYR A 37 1.154 -10.199 -9.986 1.00 0.00 C ATOM 519 CG TYR A 37 2.275 -11.180 -10.244 1.00 0.00 C ATOM 520 CD1 TYR A 37 3.417 -11.185 -9.452 1.00 0.00 C ATOM 521 CD2 TYR A 37 2.193 -12.102 -11.280 1.00 0.00 C ATOM 522 CE1 TYR A 37 4.444 -12.079 -9.684 1.00 0.00 C ATOM 523 CE2 TYR A 37 3.214 -13.001 -11.519 1.00 0.00 C ATOM 524 CZ TYR A 37 4.338 -12.986 -10.718 1.00 0.00 C ATOM 525 OH TYR A 37 5.358 -13.879 -10.954 1.00 0.00 O ATOM 0 H TYR A 37 2.446 -8.177 -8.528 1.00 0.00 H new ATOM 0 HA TYR A 37 1.803 -8.687 -11.369 1.00 0.00 H new ATOM 0 HB2 TYR A 37 0.863 -10.260 -8.937 1.00 0.00 H new ATOM 0 HB3 TYR A 37 0.284 -10.490 -10.575 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.503 -10.477 -8.641 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.316 -12.116 -11.910 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.325 -12.068 -9.059 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.133 -13.712 -12.328 1.00 0.00 H new ATOM 0 HH TYR A 37 5.125 -14.448 -11.717 1.00 0.00 H new ATOM 535 N GLN A 38 -0.521 -7.709 -11.114 1.00 0.00 N ATOM 536 CA GLN A 38 -1.711 -6.872 -11.024 1.00 0.00 C ATOM 537 C GLN A 38 -2.903 -7.547 -11.694 1.00 0.00 C ATOM 538 O GLN A 38 -2.740 -8.341 -12.620 1.00 0.00 O ATOM 539 CB GLN A 38 -1.452 -5.510 -11.671 1.00 0.00 C ATOM 540 CG GLN A 38 -2.356 -4.406 -11.146 1.00 0.00 C ATOM 541 CD GLN A 38 -2.117 -3.078 -11.838 1.00 0.00 C ATOM 542 OE1 GLN A 38 -1.141 -2.913 -12.570 1.00 0.00 O ATOM 543 NE2 GLN A 38 -3.009 -2.122 -11.609 1.00 0.00 N ATOM 0 H GLN A 38 -0.395 -8.168 -12.016 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.944 -6.727 -9.969 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.413 -5.228 -11.502 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.587 -5.597 -12.749 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.397 -4.699 -11.280 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -2.194 -4.288 -10.075 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.803 -2.302 -10.995 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -2.900 -1.207 -12.047 1.00 0.00 H new ATOM 552 N ARG A 39 -4.102 -7.226 -11.219 1.00 0.00 N ATOM 553 CA ARG A 39 -5.322 -7.803 -11.771 1.00 0.00 C ATOM 554 C ARG A 39 -5.969 -6.850 -12.773 1.00 0.00 C ATOM 555 O ARG A 39 -5.515 -5.721 -12.955 1.00 0.00 O ATOM 556 CB ARG A 39 -6.310 -8.128 -10.649 1.00 0.00 C ATOM 557 CG ARG A 39 -6.042 -9.461 -9.969 1.00 0.00 C ATOM 558 CD ARG A 39 -6.706 -10.609 -10.712 1.00 0.00 C ATOM 559 NE ARG A 39 -5.836 -11.171 -11.742 1.00 0.00 N ATOM 560 CZ ARG A 39 -6.021 -12.368 -12.287 1.00 0.00 C ATOM 561 NH1 ARG A 39 -7.040 -13.125 -11.904 1.00 0.00 N ATOM 562 NH2 ARG A 39 -5.186 -12.810 -13.219 1.00 0.00 N ATOM 0 H ARG A 39 -4.255 -6.570 -10.453 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.056 -8.724 -12.291 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -6.273 -7.335 -9.902 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.321 -8.134 -11.057 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.967 -9.634 -9.916 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.411 -9.428 -8.944 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.979 -11.390 -10.003 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.630 -10.258 -11.171 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.043 -10.614 -12.060 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.685 -12.789 -11.189 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.179 -14.044 -12.325 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.401 -12.230 -13.517 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.329 -13.729 -13.637 1.00 0.00 H new ATOM 576 N LYS A 40 -7.032 -7.315 -13.420 1.00 0.00 N ATOM 577 CA LYS A 40 -7.743 -6.506 -14.403 1.00 0.00 C ATOM 578 C LYS A 40 -8.750 -5.583 -13.723 1.00 0.00 C ATOM 579 O LYS A 40 -9.681 -6.043 -13.064 1.00 0.00 O ATOM 580 CB LYS A 40 -8.461 -7.406 -15.412 1.00 0.00 C ATOM 581 CG LYS A 40 -7.541 -7.981 -16.476 1.00 0.00 C ATOM 582 CD LYS A 40 -7.146 -6.929 -17.499 1.00 0.00 C ATOM 583 CE LYS A 40 -6.569 -7.563 -18.755 1.00 0.00 C ATOM 584 NZ LYS A 40 -5.113 -7.841 -18.619 1.00 0.00 N ATOM 0 H LYS A 40 -7.420 -8.248 -13.281 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.011 -5.892 -14.929 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.942 -8.225 -14.878 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.252 -6.835 -15.898 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.645 -8.385 -16.004 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.038 -8.810 -16.979 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.017 -6.329 -17.760 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.412 -6.252 -17.062 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.097 -8.492 -18.968 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.734 -6.900 -19.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.759 -8.273 -19.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.605 -6.951 -18.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.957 -8.494 -17.824 1.00 0.00 H new ATOM 598 N GLY A 41 -8.557 -4.278 -13.890 1.00 0.00 N ATOM 599 CA GLY A 41 -9.457 -3.313 -13.287 1.00 0.00 C ATOM 600 C GLY A 41 -9.246 -3.177 -11.793 1.00 0.00 C ATOM 601 O GLY A 41 -10.200 -3.230 -11.017 1.00 0.00 O ATOM 0 H GLY A 41 -7.794 -3.872 -14.432 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.314 -2.342 -13.761 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.487 -3.612 -13.479 1.00 0.00 H new ATOM 605 N SER A 42 -7.992 -3.004 -11.387 1.00 0.00 N ATOM 606 CA SER A 42 -7.658 -2.866 -9.974 1.00 0.00 C ATOM 607 C SER A 42 -6.182 -2.524 -9.796 1.00 0.00 C ATOM 608 O SER A 42 -5.319 -3.073 -10.480 1.00 0.00 O ATOM 609 CB SER A 42 -7.988 -4.157 -9.222 1.00 0.00 C ATOM 610 OG SER A 42 -8.334 -3.888 -7.874 1.00 0.00 O ATOM 0 H SER A 42 -7.191 -2.956 -12.016 1.00 0.00 H new ATOM 0 HA SER A 42 -8.254 -2.052 -9.563 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.813 -4.669 -9.717 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.131 -4.829 -9.253 1.00 0.00 H new ATOM 0 HG SER A 42 -7.710 -4.352 -7.277 1.00 0.00 H new ATOM 616 N ALA A 43 -5.900 -1.612 -8.871 1.00 0.00 N ATOM 617 CA ALA A 43 -4.529 -1.197 -8.601 1.00 0.00 C ATOM 618 C ALA A 43 -3.812 -2.213 -7.718 1.00 0.00 C ATOM 619 O ALA A 43 -2.619 -2.468 -7.891 1.00 0.00 O ATOM 620 CB ALA A 43 -4.513 0.177 -7.947 1.00 0.00 C ATOM 0 H ALA A 43 -6.603 -1.147 -8.296 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.998 -1.142 -9.551 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.483 0.475 -7.751 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.980 0.903 -8.613 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.065 0.139 -7.008 1.00 0.00 H new ATOM 626 N HIS A 44 -4.545 -2.791 -6.772 1.00 0.00 N ATOM 627 CA HIS A 44 -3.979 -3.780 -5.862 1.00 0.00 C ATOM 628 C HIS A 44 -2.943 -4.644 -6.575 1.00 0.00 C ATOM 629 O HIS A 44 -3.243 -5.291 -7.579 1.00 0.00 O ATOM 630 CB HIS A 44 -5.084 -4.663 -5.282 1.00 0.00 C ATOM 631 CG HIS A 44 -6.272 -3.893 -4.794 1.00 0.00 C ATOM 632 ND1 HIS A 44 -7.570 -4.324 -4.964 1.00 0.00 N ATOM 633 CD2 HIS A 44 -6.352 -2.713 -4.136 1.00 0.00 C ATOM 634 CE1 HIS A 44 -8.398 -3.442 -4.433 1.00 0.00 C ATOM 635 NE2 HIS A 44 -7.684 -2.455 -3.923 1.00 0.00 N ATOM 0 H HIS A 44 -5.533 -2.591 -6.616 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.485 -3.248 -5.049 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -5.409 -5.372 -6.044 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -4.676 -5.247 -4.457 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.523 -2.090 -3.835 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -9.475 -3.516 -4.418 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -8.061 -1.635 -3.448 1.00 0.00 H new ATOM 644 N LEU A 45 -1.722 -4.648 -6.051 1.00 0.00 N ATOM 645 CA LEU A 45 -0.640 -5.432 -6.638 1.00 0.00 C ATOM 646 C LEU A 45 -0.328 -6.655 -5.782 1.00 0.00 C ATOM 647 O LEU A 45 -0.907 -6.841 -4.712 1.00 0.00 O ATOM 648 CB LEU A 45 0.614 -4.571 -6.794 1.00 0.00 C ATOM 649 CG LEU A 45 0.538 -3.459 -7.841 1.00 0.00 C ATOM 650 CD1 LEU A 45 1.751 -2.546 -7.739 1.00 0.00 C ATOM 651 CD2 LEU A 45 0.429 -4.049 -9.239 1.00 0.00 C ATOM 0 H LEU A 45 -1.456 -4.118 -5.221 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.963 -5.773 -7.622 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.843 -4.119 -5.829 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.450 -5.224 -7.046 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.356 -2.865 -7.648 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.680 -1.761 -8.492 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.785 -2.096 -6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.658 -3.127 -7.905 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.376 -3.243 -9.971 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.304 -4.667 -9.442 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.471 -4.660 -9.307 1.00 0.00 H new ATOM 663 N PHE A 46 0.593 -7.486 -6.260 1.00 0.00 N ATOM 664 CA PHE A 46 0.984 -8.691 -5.538 1.00 0.00 C ATOM 665 C PHE A 46 2.465 -8.995 -5.749 1.00 0.00 C ATOM 666 O PHE A 46 3.053 -8.603 -6.757 1.00 0.00 O ATOM 667 CB PHE A 46 0.137 -9.881 -5.992 1.00 0.00 C ATOM 668 CG PHE A 46 -1.324 -9.731 -5.678 1.00 0.00 C ATOM 669 CD1 PHE A 46 -1.779 -9.834 -4.373 1.00 0.00 C ATOM 670 CD2 PHE A 46 -2.242 -9.487 -6.686 1.00 0.00 C ATOM 671 CE1 PHE A 46 -3.123 -9.698 -4.081 1.00 0.00 C ATOM 672 CE2 PHE A 46 -3.587 -9.350 -6.401 1.00 0.00 C ATOM 673 CZ PHE A 46 -4.028 -9.454 -5.096 1.00 0.00 C ATOM 0 H PHE A 46 1.082 -7.347 -7.144 1.00 0.00 H new ATOM 0 HA PHE A 46 0.815 -8.519 -4.475 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.258 -10.014 -7.067 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.512 -10.787 -5.515 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.076 -10.023 -3.575 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.902 -9.403 -7.708 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.466 -9.782 -3.060 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.292 -9.162 -7.197 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.078 -9.345 -4.870 1.00 0.00 H new ATOM 683 N CYS A 47 3.061 -9.697 -4.791 1.00 0.00 N ATOM 684 CA CYS A 47 4.472 -10.054 -4.870 1.00 0.00 C ATOM 685 C CYS A 47 4.676 -11.270 -5.770 1.00 0.00 C ATOM 686 O CYS A 47 5.641 -11.337 -6.531 1.00 0.00 O ATOM 687 CB CYS A 47 5.026 -10.341 -3.473 1.00 0.00 C ATOM 688 SG CYS A 47 4.467 -11.923 -2.762 1.00 0.00 S ATOM 0 H CYS A 47 2.588 -10.030 -3.951 1.00 0.00 H new ATOM 0 HA CYS A 47 5.011 -9.210 -5.301 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.115 -10.340 -3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.734 -9.531 -2.805 1.00 0.00 H new ATOM 0 HG CYS A 47 4.050 -11.729 -1.546 1.00 0.00 H new ATOM 693 N SER A 48 3.760 -12.229 -5.676 1.00 0.00 N ATOM 694 CA SER A 48 3.840 -13.444 -6.478 1.00 0.00 C ATOM 695 C SER A 48 2.448 -13.994 -6.772 1.00 0.00 C ATOM 696 O SER A 48 1.454 -13.536 -6.207 1.00 0.00 O ATOM 697 CB SER A 48 4.677 -14.502 -5.757 1.00 0.00 C ATOM 698 OG SER A 48 4.319 -14.590 -4.389 1.00 0.00 O ATOM 0 H SER A 48 2.954 -12.188 -5.052 1.00 0.00 H new ATOM 0 HA SER A 48 4.320 -13.194 -7.424 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.536 -15.471 -6.236 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.735 -14.255 -5.844 1.00 0.00 H new ATOM 0 HG SER A 48 4.430 -13.714 -3.965 1.00 0.00 H new ATOM 704 N THR A 49 2.384 -14.980 -7.662 1.00 0.00 N ATOM 705 CA THR A 49 1.114 -15.593 -8.033 1.00 0.00 C ATOM 706 C THR A 49 0.430 -16.217 -6.822 1.00 0.00 C ATOM 707 O THR A 49 -0.769 -16.034 -6.610 1.00 0.00 O ATOM 708 CB THR A 49 1.307 -16.674 -9.113 1.00 0.00 C ATOM 709 OG1 THR A 49 2.382 -17.546 -8.747 1.00 0.00 O ATOM 710 CG2 THR A 49 1.599 -16.042 -10.466 1.00 0.00 C ATOM 0 H THR A 49 3.196 -15.371 -8.139 1.00 0.00 H new ATOM 0 HA THR A 49 0.484 -14.798 -8.433 1.00 0.00 H new ATOM 0 HB THR A 49 0.384 -17.248 -9.189 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.497 -18.231 -9.438 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.732 -16.825 -11.212 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.766 -15.402 -10.756 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.509 -15.446 -10.400 1.00 0.00 H new ATOM 718 N THR A 50 1.200 -16.955 -6.028 1.00 0.00 N ATOM 719 CA THR A 50 0.667 -17.606 -4.838 1.00 0.00 C ATOM 720 C THR A 50 -0.283 -16.683 -4.084 1.00 0.00 C ATOM 721 O THR A 50 -1.302 -17.124 -3.552 1.00 0.00 O ATOM 722 CB THR A 50 1.796 -18.049 -3.888 1.00 0.00 C ATOM 723 OG1 THR A 50 1.239 -18.624 -2.700 1.00 0.00 O ATOM 724 CG2 THR A 50 2.686 -16.873 -3.519 1.00 0.00 C ATOM 0 H THR A 50 2.194 -17.117 -6.188 1.00 0.00 H new ATOM 0 HA THR A 50 0.120 -18.486 -5.177 1.00 0.00 H new ATOM 0 HB THR A 50 2.402 -18.795 -4.403 1.00 0.00 H new ATOM 0 HG1 THR A 50 1.963 -18.904 -2.102 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.476 -17.211 -2.848 1.00 0.00 H new ATOM 0 HG22 THR A 50 3.131 -16.456 -4.422 1.00 0.00 H new ATOM 0 HG23 THR A 50 2.090 -16.108 -3.022 1.00 0.00 H new ATOM 732 N CYS A 51 0.056 -15.399 -4.042 1.00 0.00 N ATOM 733 CA CYS A 51 -0.767 -14.412 -3.354 1.00 0.00 C ATOM 734 C CYS A 51 -1.903 -13.930 -4.251 1.00 0.00 C ATOM 735 O CYS A 51 -3.062 -13.889 -3.836 1.00 0.00 O ATOM 736 CB CYS A 51 0.089 -13.223 -2.912 1.00 0.00 C ATOM 737 SG CYS A 51 1.168 -13.572 -1.487 1.00 0.00 S ATOM 0 H CYS A 51 0.896 -15.017 -4.477 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.200 -14.887 -2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.706 -12.902 -3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.567 -12.390 -2.661 1.00 0.00 H new ATOM 0 HG CYS A 51 2.355 -13.093 -1.714 1.00 0.00 H new ATOM 742 N LEU A 52 -1.563 -13.566 -5.483 1.00 0.00 N ATOM 743 CA LEU A 52 -2.554 -13.087 -6.440 1.00 0.00 C ATOM 744 C LEU A 52 -3.811 -13.949 -6.399 1.00 0.00 C ATOM 745 O LEU A 52 -4.929 -13.438 -6.470 1.00 0.00 O ATOM 746 CB LEU A 52 -1.968 -13.085 -7.853 1.00 0.00 C ATOM 747 CG LEU A 52 -2.959 -12.835 -8.990 1.00 0.00 C ATOM 748 CD1 LEU A 52 -3.066 -11.347 -9.287 1.00 0.00 C ATOM 749 CD2 LEU A 52 -2.544 -13.601 -10.238 1.00 0.00 C ATOM 0 H LEU A 52 -0.609 -13.594 -5.842 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.826 -12.068 -6.165 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.191 -12.323 -7.901 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.483 -14.046 -8.025 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.939 -13.194 -8.677 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.776 -11.188 -10.099 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.410 -10.822 -8.396 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.089 -10.963 -9.579 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.261 -13.411 -11.037 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.554 -13.273 -10.554 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.520 -14.668 -10.019 1.00 0.00 H new ATOM 761 N SER A 53 -3.621 -15.259 -6.283 1.00 0.00 N ATOM 762 CA SER A 53 -4.740 -16.193 -6.235 1.00 0.00 C ATOM 763 C SER A 53 -5.267 -16.335 -4.810 1.00 0.00 C ATOM 764 O SER A 53 -6.475 -16.294 -4.576 1.00 0.00 O ATOM 765 CB SER A 53 -4.314 -17.561 -6.772 1.00 0.00 C ATOM 766 OG SER A 53 -3.345 -18.160 -5.929 1.00 0.00 O ATOM 0 H SER A 53 -2.702 -15.698 -6.220 1.00 0.00 H new ATOM 0 HA SER A 53 -5.539 -15.798 -6.862 1.00 0.00 H new ATOM 0 HB2 SER A 53 -5.185 -18.212 -6.850 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.908 -17.450 -7.777 1.00 0.00 H new ATOM 0 HG SER A 53 -3.090 -19.034 -6.293 1.00 0.00 H new ATOM 772 N SER A 54 -4.352 -16.504 -3.861 1.00 0.00 N ATOM 773 CA SER A 54 -4.724 -16.656 -2.459 1.00 0.00 C ATOM 774 C SER A 54 -5.711 -15.572 -2.038 1.00 0.00 C ATOM 775 O SER A 54 -6.733 -15.855 -1.413 1.00 0.00 O ATOM 776 CB SER A 54 -3.479 -16.602 -1.571 1.00 0.00 C ATOM 777 OG SER A 54 -3.833 -16.496 -0.203 1.00 0.00 O ATOM 0 H SER A 54 -3.348 -16.539 -4.037 1.00 0.00 H new ATOM 0 HA SER A 54 -5.205 -17.627 -2.339 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.879 -17.498 -1.726 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.861 -15.751 -1.857 1.00 0.00 H new ATOM 0 HG SER A 54 -3.020 -16.465 0.344 1.00 0.00 H new ATOM 783 N PHE A 55 -5.396 -14.328 -2.384 1.00 0.00 N ATOM 784 CA PHE A 55 -6.254 -13.199 -2.041 1.00 0.00 C ATOM 785 C PHE A 55 -7.720 -13.530 -2.306 1.00 0.00 C ATOM 786 O PHE A 55 -8.571 -13.370 -1.432 1.00 0.00 O ATOM 787 CB PHE A 55 -5.846 -11.960 -2.841 1.00 0.00 C ATOM 788 CG PHE A 55 -6.460 -10.688 -2.331 1.00 0.00 C ATOM 789 CD1 PHE A 55 -5.966 -10.073 -1.192 1.00 0.00 C ATOM 790 CD2 PHE A 55 -7.532 -10.107 -2.990 1.00 0.00 C ATOM 791 CE1 PHE A 55 -6.528 -8.902 -0.720 1.00 0.00 C ATOM 792 CE2 PHE A 55 -8.098 -8.936 -2.523 1.00 0.00 C ATOM 793 CZ PHE A 55 -7.597 -8.334 -1.385 1.00 0.00 C ATOM 0 H PHE A 55 -4.554 -14.076 -2.901 1.00 0.00 H new ATOM 0 HA PHE A 55 -6.133 -12.992 -0.978 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.760 -11.864 -2.819 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -6.132 -12.100 -3.883 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.132 -10.514 -0.667 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.929 -10.575 -3.879 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.132 -8.432 0.168 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.931 -8.492 -3.047 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.040 -7.421 -1.016 1.00 0.00 H new ATOM 803 N SER A 56 -8.006 -13.991 -3.519 1.00 0.00 N ATOM 804 CA SER A 56 -9.369 -14.341 -3.902 1.00 0.00 C ATOM 805 C SER A 56 -9.576 -15.852 -3.855 1.00 0.00 C ATOM 806 O SER A 56 -9.333 -16.554 -4.837 1.00 0.00 O ATOM 807 CB SER A 56 -9.678 -13.816 -5.305 1.00 0.00 C ATOM 808 OG SER A 56 -8.794 -14.371 -6.264 1.00 0.00 O ATOM 0 H SER A 56 -7.312 -14.131 -4.254 1.00 0.00 H new ATOM 0 HA SER A 56 -10.051 -13.876 -3.190 1.00 0.00 H new ATOM 0 HB2 SER A 56 -10.707 -14.061 -5.570 1.00 0.00 H new ATOM 0 HB3 SER A 56 -9.596 -12.729 -5.316 1.00 0.00 H new ATOM 0 HG SER A 56 -8.680 -15.328 -6.089 1.00 0.00 H new