USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 266 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 22 CYS SG : rot -160:sc= -1.1 USER MOD Set 1.2: A 25 CYS SG : rot 153:sc= 0.603 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.417 USER MOD Set 1.4: A 42 SER OG : rot 180:sc= 0 USER MOD Set 1.5: A 45 CYS SG : rot 150:sc= 0.663 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -140:sc= -2.29! USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 138:sc= -0.5 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-6.3!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.500 9.636 9.055 1.00 0.00 N ATOM 238 CA GLY A 18 9.629 10.785 8.882 1.00 0.00 C ATOM 239 C GLY A 18 8.875 10.747 7.568 1.00 0.00 C ATOM 240 O GLY A 18 7.842 11.400 7.420 1.00 0.00 O ATOM 0 HA2 GLY A 18 8.916 10.824 9.706 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.223 11.698 8.931 1.00 0.00 H new ATOM 244 N GLU A 19 9.392 9.983 6.612 1.00 0.00 N ATOM 245 CA GLU A 19 8.761 9.866 5.303 1.00 0.00 C ATOM 246 C GLU A 19 7.679 8.789 5.314 1.00 0.00 C ATOM 247 O GLU A 19 7.650 7.912 6.178 1.00 0.00 O ATOM 248 CB GLU A 19 9.807 9.542 4.234 1.00 0.00 C ATOM 249 CG GLU A 19 10.454 10.774 3.623 1.00 0.00 C ATOM 250 CD GLU A 19 9.440 11.740 3.043 1.00 0.00 C ATOM 251 OE1 GLU A 19 9.090 11.590 1.854 1.00 0.00 O ATOM 252 OE2 GLU A 19 8.995 12.645 3.780 1.00 0.00 O ATOM 0 H GLU A 19 10.246 9.436 6.719 1.00 0.00 H new ATOM 0 HA GLU A 19 8.295 10.823 5.067 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.582 8.915 4.674 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.337 8.958 3.443 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.043 11.286 4.384 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.146 10.465 2.839 1.00 0.00 H new ATOM 259 N PRO A 20 6.767 8.857 4.333 1.00 0.00 N ATOM 260 CA PRO A 20 5.667 7.896 4.208 1.00 0.00 C ATOM 261 C PRO A 20 6.151 6.510 3.796 1.00 0.00 C ATOM 262 O PRO A 20 7.161 6.376 3.103 1.00 0.00 O ATOM 263 CB PRO A 20 4.789 8.504 3.111 1.00 0.00 C ATOM 264 CG PRO A 20 5.718 9.344 2.304 1.00 0.00 C ATOM 265 CD PRO A 20 6.740 9.875 3.270 1.00 0.00 C ATOM 0 HA PRO A 20 5.148 7.745 5.155 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.325 7.729 2.501 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.982 9.102 3.535 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.192 8.757 1.518 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.183 10.158 1.815 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.716 9.990 2.799 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.456 10.853 3.658 1.00 0.00 H new ATOM 273 N ILE A 21 5.426 5.483 4.225 1.00 0.00 N ATOM 274 CA ILE A 21 5.782 4.108 3.899 1.00 0.00 C ATOM 275 C ILE A 21 4.554 3.309 3.475 1.00 0.00 C ATOM 276 O ILE A 21 3.459 3.506 4.000 1.00 0.00 O ATOM 277 CB ILE A 21 6.453 3.402 5.092 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.731 4.140 5.496 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.759 1.953 4.746 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.144 3.892 6.930 1.00 0.00 C ATOM 0 H ILE A 21 4.588 5.577 4.799 1.00 0.00 H new ATOM 0 HA ILE A 21 6.488 4.153 3.070 1.00 0.00 H new ATOM 0 HB ILE A 21 5.765 3.416 5.937 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.542 3.834 4.835 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.585 5.210 5.348 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.233 1.468 5.599 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.832 1.434 4.502 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.431 1.918 3.889 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.057 4.446 7.147 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.351 4.224 7.600 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.322 2.827 7.078 1.00 0.00 H new ATOM 292 N CYS A 22 4.746 2.403 2.521 1.00 0.00 N ATOM 293 CA CYS A 22 3.656 1.572 2.026 1.00 0.00 C ATOM 294 C CYS A 22 2.909 0.909 3.180 1.00 0.00 C ATOM 295 O CYS A 22 3.517 0.469 4.156 1.00 0.00 O ATOM 296 CB CYS A 22 4.194 0.503 1.072 1.00 0.00 C ATOM 297 SG CYS A 22 3.034 0.037 -0.253 1.00 0.00 S ATOM 0 H CYS A 22 5.647 2.226 2.076 1.00 0.00 H new ATOM 0 HA CYS A 22 2.960 2.214 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.118 0.866 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.448 -0.387 1.647 1.00 0.00 H new ATOM 0 HG CYS A 22 3.367 -1.125 -0.732 1.00 0.00 H new ATOM 302 N VAL A 23 1.587 0.841 3.061 1.00 0.00 N ATOM 303 CA VAL A 23 0.757 0.231 4.093 1.00 0.00 C ATOM 304 C VAL A 23 0.491 -1.239 3.787 1.00 0.00 C ATOM 305 O VAL A 23 -0.142 -1.943 4.573 1.00 0.00 O ATOM 306 CB VAL A 23 -0.589 0.965 4.237 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.382 2.347 4.838 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.291 1.060 2.891 1.00 0.00 C ATOM 0 H VAL A 23 1.068 1.201 2.260 1.00 0.00 H new ATOM 0 HA VAL A 23 1.308 0.310 5.030 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.224 0.392 4.913 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.344 2.851 4.932 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.075 2.251 5.823 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.272 2.931 4.190 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.240 1.582 3.012 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.662 1.609 2.190 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.474 0.057 2.505 1.00 0.00 H new ATOM 318 N VAL A 24 0.981 -1.697 2.639 1.00 0.00 N ATOM 319 CA VAL A 24 0.798 -3.084 2.229 1.00 0.00 C ATOM 320 C VAL A 24 2.139 -3.791 2.069 1.00 0.00 C ATOM 321 O VAL A 24 2.227 -5.014 2.189 1.00 0.00 O ATOM 322 CB VAL A 24 0.019 -3.179 0.903 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.391 -2.634 1.072 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.757 -2.440 -0.202 1.00 0.00 C ATOM 0 H VAL A 24 1.508 -1.127 1.977 1.00 0.00 H new ATOM 0 HA VAL A 24 0.224 -3.574 3.016 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.055 -4.229 0.619 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.926 -2.709 0.125 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.916 -3.212 1.832 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.343 -1.589 1.380 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.193 -2.517 -1.131 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.864 -1.390 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.744 -2.882 -0.339 1.00 0.00 H new ATOM 334 N CYS A 25 3.183 -3.014 1.799 1.00 0.00 N ATOM 335 CA CYS A 25 4.521 -3.565 1.623 1.00 0.00 C ATOM 336 C CYS A 25 5.353 -3.389 2.890 1.00 0.00 C ATOM 337 O CYS A 25 5.511 -4.323 3.676 1.00 0.00 O ATOM 338 CB CYS A 25 5.222 -2.890 0.442 1.00 0.00 C ATOM 339 SG CYS A 25 4.431 -3.200 -1.169 1.00 0.00 S ATOM 0 H CYS A 25 3.128 -2.001 1.697 1.00 0.00 H new ATOM 0 HA CYS A 25 4.424 -4.631 1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.253 -1.815 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.255 -3.236 0.400 1.00 0.00 H new ATOM 0 HG CYS A 25 4.679 -2.208 -1.972 1.00 0.00 H new ATOM 344 N GLY A 26 5.882 -2.184 3.082 1.00 0.00 N ATOM 345 CA GLY A 26 6.690 -1.907 4.255 1.00 0.00 C ATOM 346 C GLY A 26 8.069 -1.389 3.900 1.00 0.00 C ATOM 347 O GLY A 26 9.077 -1.892 4.398 1.00 0.00 O ATOM 0 H GLY A 26 5.765 -1.395 2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.179 -1.174 4.879 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.788 -2.817 4.848 1.00 0.00 H new ATOM 351 N ARG A 27 8.116 -0.381 3.034 1.00 0.00 N ATOM 352 CA ARG A 27 9.382 0.204 2.610 1.00 0.00 C ATOM 353 C ARG A 27 9.280 1.724 2.534 1.00 0.00 C ATOM 354 O ARG A 27 9.804 2.436 3.392 1.00 0.00 O ATOM 355 CB ARG A 27 9.798 -0.359 1.250 1.00 0.00 C ATOM 356 CG ARG A 27 10.046 -1.859 1.261 1.00 0.00 C ATOM 357 CD ARG A 27 11.408 -2.194 1.848 1.00 0.00 C ATOM 358 NE ARG A 27 11.912 -3.477 1.364 1.00 0.00 N ATOM 359 CZ ARG A 27 11.407 -4.649 1.730 1.00 0.00 C ATOM 360 NH1 ARG A 27 10.389 -4.701 2.578 1.00 0.00 N ATOM 361 NH2 ARG A 27 11.920 -5.774 1.247 1.00 0.00 N ATOM 0 H ARG A 27 7.292 0.047 2.613 1.00 0.00 H new ATOM 0 HA ARG A 27 10.139 -0.055 3.350 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.021 -0.133 0.520 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.704 0.148 0.918 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.267 -2.353 1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.981 -2.247 0.244 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.117 -1.406 1.592 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.338 -2.219 2.935 1.00 0.00 H new ATOM 0 HE ARG A 27 12.694 -3.472 0.709 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.992 -3.839 2.951 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.003 -5.603 2.857 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.703 -5.738 0.594 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.531 -6.674 1.529 1.00 0.00 H new ATOM 375 N TYR A 28 8.604 2.216 1.502 1.00 0.00 N ATOM 376 CA TYR A 28 8.436 3.651 1.312 1.00 0.00 C ATOM 377 C TYR A 28 7.195 3.949 0.476 1.00 0.00 C ATOM 378 O TYR A 28 6.825 3.173 -0.405 1.00 0.00 O ATOM 379 CB TYR A 28 9.673 4.246 0.637 1.00 0.00 C ATOM 380 CG TYR A 28 9.491 5.680 0.194 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.474 6.717 1.119 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.335 5.999 -1.149 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.307 8.029 0.719 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.169 7.307 -1.558 1.00 0.00 C ATOM 385 CZ TYR A 28 9.155 8.319 -0.621 1.00 0.00 C ATOM 386 OH TYR A 28 8.989 9.624 -1.024 1.00 0.00 O ATOM 0 H TYR A 28 8.163 1.641 0.784 1.00 0.00 H new ATOM 0 HA TYR A 28 8.310 4.109 2.293 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.515 4.192 1.328 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.932 3.637 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.593 6.494 2.169 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.344 5.210 -1.886 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.296 8.823 1.451 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.051 7.537 -2.607 1.00 0.00 H new ATOM 0 HH TYR A 28 8.897 9.656 -1.999 1.00 0.00 H new ATOM 396 N GLY A 29 6.556 5.080 0.758 1.00 0.00 N ATOM 397 CA GLY A 29 5.363 5.462 0.024 1.00 0.00 C ATOM 398 C GLY A 29 5.575 6.703 -0.820 1.00 0.00 C ATOM 399 O GLY A 29 5.308 7.818 -0.373 1.00 0.00 O ATOM 0 H GLY A 29 6.843 5.739 1.482 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.056 4.637 -0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.549 5.639 0.727 1.00 0.00 H new ATOM 403 N GLU A 30 6.056 6.509 -2.044 1.00 0.00 N ATOM 404 CA GLU A 30 6.305 7.623 -2.951 1.00 0.00 C ATOM 405 C GLU A 30 4.999 8.304 -3.348 1.00 0.00 C ATOM 406 O GLU A 30 4.988 9.473 -3.736 1.00 0.00 O ATOM 407 CB GLU A 30 7.041 7.137 -4.202 1.00 0.00 C ATOM 408 CG GLU A 30 7.821 8.230 -4.912 1.00 0.00 C ATOM 409 CD GLU A 30 9.144 7.737 -5.466 1.00 0.00 C ATOM 410 OE1 GLU A 30 9.805 6.925 -4.785 1.00 0.00 O ATOM 411 OE2 GLU A 30 9.518 8.162 -6.579 1.00 0.00 O ATOM 0 H GLU A 30 6.281 5.592 -2.430 1.00 0.00 H new ATOM 0 HA GLU A 30 6.929 8.349 -2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.726 6.337 -3.922 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.317 6.709 -4.896 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.218 8.632 -5.726 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.005 9.050 -4.217 1.00 0.00 H new ATOM 418 N TYR A 31 3.900 7.565 -3.249 1.00 0.00 N ATOM 419 CA TYR A 31 2.588 8.095 -3.601 1.00 0.00 C ATOM 420 C TYR A 31 1.682 8.166 -2.375 1.00 0.00 C ATOM 421 O TYR A 31 1.826 7.380 -1.438 1.00 0.00 O ATOM 422 CB TYR A 31 1.937 7.229 -4.680 1.00 0.00 C ATOM 423 CG TYR A 31 2.694 7.221 -5.989 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.225 8.392 -6.515 1.00 0.00 C ATOM 425 CD2 TYR A 31 2.880 6.041 -6.699 1.00 0.00 C ATOM 426 CE1 TYR A 31 3.916 8.389 -7.710 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.572 6.028 -7.895 1.00 0.00 C ATOM 428 CZ TYR A 31 4.088 7.205 -8.396 1.00 0.00 C ATOM 429 OH TYR A 31 4.778 7.197 -9.587 1.00 0.00 O ATOM 0 H TYR A 31 3.891 6.597 -2.928 1.00 0.00 H new ATOM 0 HA TYR A 31 2.725 9.105 -3.989 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.854 6.206 -4.312 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.923 7.587 -4.859 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.095 9.321 -5.980 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.477 5.118 -6.309 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.320 9.309 -8.106 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.708 5.102 -8.434 1.00 0.00 H new ATOM 0 HH TYR A 31 4.810 6.284 -9.940 1.00 0.00 H new ATOM 439 N ILE A 32 0.750 9.113 -2.390 1.00 0.00 N ATOM 440 CA ILE A 32 -0.180 9.286 -1.281 1.00 0.00 C ATOM 441 C ILE A 32 -1.566 9.675 -1.782 1.00 0.00 C ATOM 442 O ILE A 32 -1.716 10.627 -2.550 1.00 0.00 O ATOM 443 CB ILE A 32 0.316 10.358 -0.293 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.627 9.915 0.359 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.742 10.632 0.766 1.00 0.00 C ATOM 446 CD1 ILE A 32 2.859 10.452 -0.336 1.00 0.00 C ATOM 0 H ILE A 32 0.619 9.772 -3.158 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.238 8.327 -0.765 1.00 0.00 H new ATOM 0 HB ILE A 32 0.500 11.281 -0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.635 10.242 1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.670 8.826 0.367 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.377 11.392 1.457 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.654 10.986 0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.954 9.714 1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.751 10.098 0.180 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.875 10.104 -1.369 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.840 11.542 -0.321 1.00 0.00 H new ATOM 458 N CYS A 33 -2.578 8.935 -1.342 1.00 0.00 N ATOM 459 CA CYS A 33 -3.954 9.203 -1.745 1.00 0.00 C ATOM 460 C CYS A 33 -4.459 10.501 -1.124 1.00 0.00 C ATOM 461 O CYS A 33 -3.712 11.212 -0.452 1.00 0.00 O ATOM 462 CB CYS A 33 -4.862 8.041 -1.339 1.00 0.00 C ATOM 463 SG CYS A 33 -6.052 7.555 -2.610 1.00 0.00 S ATOM 0 H CYS A 33 -2.471 8.145 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.975 9.308 -2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.242 7.180 -1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.405 8.317 -0.435 1.00 0.00 H new ATOM 0 HG CYS A 33 -7.194 7.279 -2.053 1.00 0.00 H new ATOM 469 N ASP A 34 -5.732 10.804 -1.354 1.00 0.00 N ATOM 470 CA ASP A 34 -6.338 12.017 -0.818 1.00 0.00 C ATOM 471 C ASP A 34 -7.382 11.680 0.242 1.00 0.00 C ATOM 472 O ASP A 34 -7.300 12.142 1.380 1.00 0.00 O ATOM 473 CB ASP A 34 -6.979 12.833 -1.942 1.00 0.00 C ATOM 474 CG ASP A 34 -7.775 14.013 -1.419 1.00 0.00 C ATOM 475 OD1 ASP A 34 -7.375 14.588 -0.385 1.00 0.00 O ATOM 476 OD2 ASP A 34 -8.798 14.361 -2.045 1.00 0.00 O ATOM 0 H ASP A 34 -6.364 10.226 -1.908 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.552 12.611 -0.352 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.201 13.193 -2.615 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.634 12.188 -2.528 1.00 0.00 H new ATOM 481 N LYS A 35 -8.366 10.872 -0.140 1.00 0.00 N ATOM 482 CA LYS A 35 -9.427 10.472 0.776 1.00 0.00 C ATOM 483 C LYS A 35 -8.850 9.794 2.014 1.00 0.00 C ATOM 484 O LYS A 35 -9.142 10.187 3.144 1.00 0.00 O ATOM 485 CB LYS A 35 -10.406 9.528 0.074 1.00 0.00 C ATOM 486 CG LYS A 35 -11.336 10.231 -0.900 1.00 0.00 C ATOM 487 CD LYS A 35 -11.616 9.373 -2.122 1.00 0.00 C ATOM 488 CE LYS A 35 -11.437 10.162 -3.410 1.00 0.00 C ATOM 489 NZ LYS A 35 -10.088 9.952 -4.006 1.00 0.00 N ATOM 0 H LYS A 35 -8.450 10.481 -1.078 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.959 11.370 1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.841 8.765 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -11.003 9.013 0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.274 10.471 -0.400 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.891 11.176 -1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.947 8.513 -2.125 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.633 8.985 -2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.201 9.864 -4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.584 11.223 -3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.005 10.506 -4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.359 10.260 -3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.957 8.943 -4.221 1.00 0.00 H new ATOM 503 N THR A 36 -8.028 8.772 1.795 1.00 0.00 N ATOM 504 CA THR A 36 -7.409 8.039 2.893 1.00 0.00 C ATOM 505 C THR A 36 -6.090 8.681 3.308 1.00 0.00 C ATOM 506 O THR A 36 -5.670 8.570 4.460 1.00 0.00 O ATOM 507 CB THR A 36 -7.155 6.568 2.513 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.868 6.466 1.114 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.361 5.706 2.853 1.00 0.00 C ATOM 0 H THR A 36 -7.775 8.433 0.867 1.00 0.00 H new ATOM 0 HA THR A 36 -8.106 8.075 3.730 1.00 0.00 H new ATOM 0 HB THR A 36 -6.299 6.210 3.086 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.129 5.838 0.977 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.159 4.671 2.576 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.559 5.763 3.923 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.231 6.065 2.304 1.00 0.00 H new ATOM 517 N ASP A 37 -5.441 9.352 2.363 1.00 0.00 N ATOM 518 CA ASP A 37 -4.169 10.013 2.631 1.00 0.00 C ATOM 519 C ASP A 37 -3.097 8.996 3.009 1.00 0.00 C ATOM 520 O ASP A 37 -2.055 9.354 3.557 1.00 0.00 O ATOM 521 CB ASP A 37 -4.331 11.042 3.751 1.00 0.00 C ATOM 522 CG ASP A 37 -5.532 11.943 3.540 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.631 11.588 4.014 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.373 13.004 2.900 1.00 0.00 O ATOM 0 H ASP A 37 -5.775 9.453 1.404 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.854 10.524 1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.432 10.524 4.705 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.430 11.652 3.814 1.00 0.00 H new ATOM 529 N GLU A 38 -3.361 7.727 2.713 1.00 0.00 N ATOM 530 CA GLU A 38 -2.419 6.659 3.024 1.00 0.00 C ATOM 531 C GLU A 38 -1.124 6.829 2.236 1.00 0.00 C ATOM 532 O GLU A 38 -0.899 7.863 1.606 1.00 0.00 O ATOM 533 CB GLU A 38 -3.041 5.295 2.717 1.00 0.00 C ATOM 534 CG GLU A 38 -2.976 4.320 3.880 1.00 0.00 C ATOM 535 CD GLU A 38 -3.943 4.675 4.993 1.00 0.00 C ATOM 536 OE1 GLU A 38 -5.062 5.133 4.682 1.00 0.00 O ATOM 537 OE2 GLU A 38 -3.581 4.494 6.175 1.00 0.00 O ATOM 0 H GLU A 38 -4.219 7.414 2.259 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.186 6.713 4.087 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.083 5.437 2.431 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.531 4.858 1.859 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.196 3.315 3.520 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.961 4.301 4.277 1.00 0.00 H new ATOM 544 N ASP A 39 -0.276 5.807 2.276 1.00 0.00 N ATOM 545 CA ASP A 39 0.997 5.842 1.565 1.00 0.00 C ATOM 546 C ASP A 39 1.250 4.525 0.837 1.00 0.00 C ATOM 547 O ASP A 39 1.050 3.447 1.396 1.00 0.00 O ATOM 548 CB ASP A 39 2.142 6.128 2.539 1.00 0.00 C ATOM 549 CG ASP A 39 1.909 7.388 3.351 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.361 8.361 2.793 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.275 7.399 4.544 1.00 0.00 O ATOM 0 H ASP A 39 -0.447 4.944 2.793 1.00 0.00 H new ATOM 0 HA ASP A 39 0.950 6.642 0.826 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.261 5.281 3.214 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.074 6.225 1.982 1.00 0.00 H new ATOM 556 N VAL A 40 1.689 4.621 -0.414 1.00 0.00 N ATOM 557 CA VAL A 40 1.969 3.438 -1.218 1.00 0.00 C ATOM 558 C VAL A 40 3.177 3.661 -2.121 1.00 0.00 C ATOM 559 O VAL A 40 3.583 4.797 -2.364 1.00 0.00 O ATOM 560 CB VAL A 40 0.757 3.050 -2.086 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.293 2.337 -1.249 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.169 4.281 -2.760 1.00 0.00 C ATOM 0 H VAL A 40 1.858 5.506 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 40 2.184 2.626 -0.523 1.00 0.00 H new ATOM 0 HB VAL A 40 1.093 2.364 -2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.141 2.071 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.137 1.433 -0.819 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.629 2.996 -0.448 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.686 3.989 -3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.153 4.993 -2.000 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.925 4.744 -3.394 1.00 0.00 H new ATOM 572 N CYS A 41 3.747 2.568 -2.617 1.00 0.00 N ATOM 573 CA CYS A 41 4.909 2.642 -3.495 1.00 0.00 C ATOM 574 C CYS A 41 4.491 2.565 -4.960 1.00 0.00 C ATOM 575 O CYS A 41 5.037 3.268 -5.810 1.00 0.00 O ATOM 576 CB CYS A 41 5.890 1.512 -3.174 1.00 0.00 C ATOM 577 SG CYS A 41 5.205 -0.158 -3.416 1.00 0.00 S ATOM 0 H CYS A 41 3.423 1.620 -2.426 1.00 0.00 H new ATOM 0 HA CYS A 41 5.400 3.600 -3.325 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.775 1.624 -3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.217 1.612 -2.139 1.00 0.00 H new ATOM 0 HG CYS A 41 6.109 -1.045 -3.121 1.00 0.00 H new ATOM 582 N SER A 42 3.517 1.708 -5.247 1.00 0.00 N ATOM 583 CA SER A 42 3.026 1.536 -6.610 1.00 0.00 C ATOM 584 C SER A 42 1.523 1.784 -6.681 1.00 0.00 C ATOM 585 O SER A 42 0.861 1.963 -5.657 1.00 0.00 O ATOM 586 CB SER A 42 3.347 0.129 -7.117 1.00 0.00 C ATOM 587 OG SER A 42 4.747 -0.087 -7.170 1.00 0.00 O ATOM 0 H SER A 42 3.052 1.122 -4.554 1.00 0.00 H new ATOM 0 HA SER A 42 3.528 2.266 -7.245 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.886 -0.611 -6.462 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.916 -0.011 -8.109 1.00 0.00 H new ATOM 0 HG SER A 42 4.926 -0.994 -7.495 1.00 0.00 H new ATOM 593 N LEU A 43 0.988 1.794 -7.898 1.00 0.00 N ATOM 594 CA LEU A 43 -0.438 2.020 -8.105 1.00 0.00 C ATOM 595 C LEU A 43 -1.255 0.828 -7.616 1.00 0.00 C ATOM 596 O LEU A 43 -2.358 0.992 -7.096 1.00 0.00 O ATOM 597 CB LEU A 43 -0.724 2.275 -9.586 1.00 0.00 C ATOM 598 CG LEU A 43 -0.674 3.735 -10.037 1.00 0.00 C ATOM 599 CD1 LEU A 43 -1.022 3.850 -11.513 1.00 0.00 C ATOM 600 CD2 LEU A 43 -1.617 4.585 -9.197 1.00 0.00 C ATOM 0 H LEU A 43 1.521 1.648 -8.756 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.729 2.898 -7.528 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.005 1.708 -10.177 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.712 1.877 -9.818 1.00 0.00 H new ATOM 0 HG LEU A 43 0.341 4.105 -9.894 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.981 4.896 -11.816 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.308 3.274 -12.101 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.027 3.462 -11.681 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.569 5.621 -9.532 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.636 4.215 -9.308 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.322 4.528 -8.149 1.00 0.00 H new ATOM 612 N GLU A 44 -0.704 -0.370 -7.784 1.00 0.00 N ATOM 613 CA GLU A 44 -1.382 -1.588 -7.358 1.00 0.00 C ATOM 614 C GLU A 44 -1.644 -1.568 -5.855 1.00 0.00 C ATOM 615 O GLU A 44 -2.712 -1.974 -5.394 1.00 0.00 O ATOM 616 CB GLU A 44 -0.547 -2.818 -7.724 1.00 0.00 C ATOM 617 CG GLU A 44 -1.149 -4.127 -7.243 1.00 0.00 C ATOM 618 CD GLU A 44 -0.424 -5.339 -7.795 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.819 -5.388 -7.684 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.099 -6.239 -8.337 1.00 0.00 O ATOM 0 H GLU A 44 0.209 -0.523 -8.212 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.340 -1.640 -7.876 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.430 -2.858 -8.807 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.451 -2.709 -7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.122 -4.157 -6.154 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.198 -4.170 -7.537 1.00 0.00 H new ATOM 627 N CYS A 45 -0.663 -1.092 -5.095 1.00 0.00 N ATOM 628 CA CYS A 45 -0.786 -1.018 -3.645 1.00 0.00 C ATOM 629 C CYS A 45 -1.872 -0.026 -3.240 1.00 0.00 C ATOM 630 O CYS A 45 -2.653 -0.282 -2.323 1.00 0.00 O ATOM 631 CB CYS A 45 0.550 -0.613 -3.019 1.00 0.00 C ATOM 632 SG CYS A 45 1.917 -1.764 -3.373 1.00 0.00 S ATOM 0 H CYS A 45 0.226 -0.752 -5.460 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.067 -2.005 -3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.822 0.379 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.424 -0.536 -1.939 1.00 0.00 H new ATOM 0 HG CYS A 45 3.041 -1.110 -3.392 1.00 0.00 H new ATOM 637 N LYS A 46 -1.915 1.109 -3.930 1.00 0.00 N ATOM 638 CA LYS A 46 -2.905 2.141 -3.645 1.00 0.00 C ATOM 639 C LYS A 46 -4.313 1.554 -3.627 1.00 0.00 C ATOM 640 O LYS A 46 -4.957 1.493 -2.580 1.00 0.00 O ATOM 641 CB LYS A 46 -2.821 3.259 -4.687 1.00 0.00 C ATOM 642 CG LYS A 46 -3.386 4.584 -4.204 1.00 0.00 C ATOM 643 CD LYS A 46 -3.451 5.605 -5.327 1.00 0.00 C ATOM 644 CE LYS A 46 -3.107 7.001 -4.833 1.00 0.00 C ATOM 645 NZ LYS A 46 -2.212 7.721 -5.781 1.00 0.00 N ATOM 0 H LYS A 46 -1.275 1.337 -4.691 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.689 2.554 -2.659 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.779 3.401 -4.973 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.358 2.950 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.384 4.427 -3.795 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.767 4.971 -3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.761 5.319 -6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.451 5.608 -5.760 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.024 7.573 -4.694 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.624 6.932 -3.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.001 8.669 -5.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.326 7.188 -5.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.683 7.809 -6.704 1.00 0.00 H new ATOM 659 N ALA A 47 -4.784 1.122 -4.792 1.00 0.00 N ATOM 660 CA ALA A 47 -6.114 0.536 -4.909 1.00 0.00 C ATOM 661 C ALA A 47 -6.257 -0.685 -4.008 1.00 0.00 C ATOM 662 O ALA A 47 -7.358 -1.023 -3.573 1.00 0.00 O ATOM 663 CB ALA A 47 -6.402 0.164 -6.356 1.00 0.00 C ATOM 0 H ALA A 47 -4.264 1.167 -5.669 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.842 1.280 -4.586 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.398 -0.272 -6.428 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.351 1.057 -6.978 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.663 -0.560 -6.700 1.00 0.00 H new ATOM 669 N LYS A 48 -5.138 -1.345 -3.731 1.00 0.00 N ATOM 670 CA LYS A 48 -5.137 -2.529 -2.881 1.00 0.00 C ATOM 671 C LYS A 48 -5.561 -2.178 -1.458 1.00 0.00 C ATOM 672 O LYS A 48 -6.156 -2.997 -0.757 1.00 0.00 O ATOM 673 CB LYS A 48 -3.748 -3.172 -2.866 1.00 0.00 C ATOM 674 CG LYS A 48 -3.620 -4.366 -3.796 1.00 0.00 C ATOM 675 CD LYS A 48 -2.349 -5.152 -3.524 1.00 0.00 C ATOM 676 CE LYS A 48 -2.513 -6.081 -2.330 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.124 -7.480 -2.660 1.00 0.00 N ATOM 0 H LYS A 48 -4.219 -1.079 -4.084 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.855 -3.239 -3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.007 -2.423 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.514 -3.487 -1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.485 -5.018 -3.674 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.623 -4.024 -4.831 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.084 -5.735 -4.406 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.526 -4.462 -3.339 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.903 -5.720 -1.502 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.550 -6.062 -1.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.250 -8.082 -1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.723 -7.834 -3.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.127 -7.503 -2.956 1.00 0.00 H new ATOM 691 N HIS A 49 -5.252 -0.956 -1.038 1.00 0.00 N ATOM 692 CA HIS A 49 -5.604 -0.496 0.301 1.00 0.00 C ATOM 693 C HIS A 49 -6.942 0.237 0.290 1.00 0.00 C ATOM 694 O HIS A 49 -7.725 0.135 1.235 1.00 0.00 O ATOM 695 CB HIS A 49 -4.511 0.422 0.851 1.00 0.00 C ATOM 696 CG HIS A 49 -4.915 1.156 2.092 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.868 0.592 3.349 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.373 2.418 2.265 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.281 1.474 4.242 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.593 2.591 3.609 1.00 0.00 N ATOM 0 H HIS A 49 -4.759 -0.266 -1.605 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.694 -1.370 0.947 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.622 -0.172 1.063 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.236 1.146 0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.535 3.152 1.490 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.351 1.310 5.307 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -5.941 3.444 4.048 1.00 0.00 H new ATOM 708 N LEU A 50 -7.198 0.975 -0.784 1.00 0.00 N ATOM 709 CA LEU A 50 -8.441 1.726 -0.918 1.00 0.00 C ATOM 710 C LEU A 50 -9.644 0.788 -0.944 1.00 0.00 C ATOM 711 O LEU A 50 -10.583 0.945 -0.163 1.00 0.00 O ATOM 712 CB LEU A 50 -8.414 2.574 -2.192 1.00 0.00 C ATOM 713 CG LEU A 50 -7.371 3.691 -2.232 1.00 0.00 C ATOM 714 CD1 LEU A 50 -7.537 4.531 -3.489 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.474 4.562 -0.988 1.00 0.00 C ATOM 0 H LEU A 50 -6.561 1.070 -1.575 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.534 2.383 -0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.242 1.913 -3.041 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.399 3.019 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.380 3.237 -2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.786 5.321 -3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.412 3.899 -4.368 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -8.532 4.976 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.724 5.352 -1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.467 5.008 -0.937 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.304 3.951 -0.101 1.00 0.00 H new ATOM 727 N LEU A 51 -9.607 -0.188 -1.845 1.00 0.00 N ATOM 728 CA LEU A 51 -10.693 -1.154 -1.971 1.00 0.00 C ATOM 729 C LEU A 51 -10.801 -2.017 -0.718 1.00 0.00 C ATOM 730 O LEU A 51 -11.800 -2.707 -0.513 1.00 0.00 O ATOM 731 CB LEU A 51 -10.473 -2.040 -3.198 1.00 0.00 C ATOM 732 CG LEU A 51 -9.931 -3.443 -2.924 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.925 -4.271 -4.200 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.532 -3.367 -2.330 1.00 0.00 C ATOM 0 H LEU A 51 -8.837 -0.331 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.626 -0.603 -2.091 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.421 -2.135 -3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.783 -1.530 -3.870 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.586 -3.930 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.536 -5.267 -3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.941 -4.354 -4.585 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.293 -3.787 -4.945 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.162 -4.375 -2.141 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.867 -2.861 -3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.564 -2.811 -1.393 1.00 0.00 H new ATOM 746 N GLN A 52 -9.768 -1.972 0.117 1.00 0.00 N ATOM 747 CA GLN A 52 -9.749 -2.750 1.350 1.00 0.00 C ATOM 748 C GLN A 52 -10.330 -1.948 2.509 1.00 0.00 C ATOM 749 O GLN A 52 -10.855 -2.514 3.468 1.00 0.00 O ATOM 750 CB GLN A 52 -8.320 -3.185 1.681 1.00 0.00 C ATOM 751 CG GLN A 52 -7.953 -4.549 1.120 1.00 0.00 C ATOM 752 CD GLN A 52 -8.095 -5.658 2.143 1.00 0.00 C ATOM 753 OE1 GLN A 52 -9.036 -6.450 2.091 1.00 0.00 O ATOM 754 NE2 GLN A 52 -7.158 -5.722 3.082 1.00 0.00 N ATOM 0 H GLN A 52 -8.934 -1.406 -0.038 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.366 -3.636 1.200 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.624 -2.442 1.292 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.196 -3.202 2.764 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.589 -4.768 0.262 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.925 -4.524 0.757 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.395 -5.045 3.088 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -7.201 -6.448 3.797 1.00 0.00 H new ATOM 763 N VAL A 53 -10.234 -0.625 2.414 1.00 0.00 N ATOM 764 CA VAL A 53 -10.751 0.256 3.454 1.00 0.00 C ATOM 765 C VAL A 53 -12.261 0.423 3.331 1.00 0.00 C ATOM 766 O VAL A 53 -12.944 0.735 4.307 1.00 0.00 O ATOM 767 CB VAL A 53 -10.085 1.643 3.397 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.709 2.578 4.422 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.585 1.523 3.617 1.00 0.00 C ATOM 0 H VAL A 53 -9.803 -0.140 1.627 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.517 -0.211 4.411 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.251 2.066 2.406 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.225 3.553 4.367 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.773 2.688 4.214 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.576 2.163 5.421 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.131 2.513 3.573 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.395 1.079 4.594 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.153 0.891 2.841 1.00 0.00 H new