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 -161:sc= -0.599 USER MOD Set 1.2: A 25 CYS SG : rot 153:sc= 0.801 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.975 USER MOD Set 1.4: A 42 SER OG : rot 63:sc= 0.784 USER MOD Set 1.5: A 45 CYS SG : rot 151:sc= 0.372 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= -0.705 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.527 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= -1.43 K(o=-1.4,f=-3.6!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.711 9.748 8.780 1.00 0.00 N ATOM 238 CA GLY A 18 9.861 10.905 8.568 1.00 0.00 C ATOM 239 C GLY A 18 9.099 10.832 7.260 1.00 0.00 C ATOM 240 O GLY A 18 8.034 11.432 7.120 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.154 10.988 9.393 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.472 11.808 8.579 1.00 0.00 H new ATOM 244 N GLU A 19 9.648 10.097 6.297 1.00 0.00 N ATOM 245 CA GLU A 19 9.013 9.951 4.993 1.00 0.00 C ATOM 246 C GLU A 19 7.893 8.916 5.045 1.00 0.00 C ATOM 247 O GLU A 19 7.832 8.075 5.942 1.00 0.00 O ATOM 248 CB GLU A 19 10.047 9.546 3.940 1.00 0.00 C ATOM 249 CG GLU A 19 10.415 10.669 2.985 1.00 0.00 C ATOM 250 CD GLU A 19 11.640 11.440 3.434 1.00 0.00 C ATOM 251 OE1 GLU A 19 11.546 12.168 4.444 1.00 0.00 O ATOM 252 OE2 GLU A 19 12.694 11.315 2.776 1.00 0.00 O ATOM 0 H GLU A 19 10.530 9.594 6.396 1.00 0.00 H new ATOM 0 HA GLU A 19 8.582 10.914 4.718 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.949 9.198 4.444 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.658 8.705 3.366 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.596 10.253 1.994 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.572 11.354 2.894 1.00 0.00 H new ATOM 259 N PRO A 20 6.984 8.978 4.061 1.00 0.00 N ATOM 260 CA PRO A 20 5.849 8.055 3.972 1.00 0.00 C ATOM 261 C PRO A 20 6.282 6.637 3.615 1.00 0.00 C ATOM 262 O PRO A 20 7.291 6.438 2.939 1.00 0.00 O ATOM 263 CB PRO A 20 4.993 8.651 2.851 1.00 0.00 C ATOM 264 CG PRO A 20 5.952 9.424 2.013 1.00 0.00 C ATOM 265 CD PRO A 20 6.994 9.955 2.959 1.00 0.00 C ATOM 0 HA PRO A 20 5.325 7.961 4.923 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.500 7.870 2.271 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.209 9.294 3.251 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.404 8.789 1.251 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.447 10.237 1.492 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.974 10.016 2.485 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.746 10.957 3.308 1.00 0.00 H new ATOM 273 N ILE A 21 5.512 5.655 4.074 1.00 0.00 N ATOM 274 CA ILE A 21 5.816 4.256 3.801 1.00 0.00 C ATOM 275 C ILE A 21 4.563 3.491 3.391 1.00 0.00 C ATOM 276 O ILE A 21 3.469 3.757 3.890 1.00 0.00 O ATOM 277 CB ILE A 21 6.447 3.568 5.026 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.749 4.269 5.419 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.698 2.096 4.735 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.103 4.111 6.881 1.00 0.00 C ATOM 0 H ILE A 21 4.674 5.803 4.636 1.00 0.00 H new ATOM 0 HA ILE A 21 6.531 4.243 2.979 1.00 0.00 H new ATOM 0 HB ILE A 21 5.752 3.640 5.863 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.563 3.873 4.812 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.665 5.331 5.187 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.144 1.623 5.610 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.754 1.605 4.499 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.376 2.003 3.887 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.037 4.633 7.088 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.308 4.533 7.496 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.220 3.053 7.115 1.00 0.00 H new ATOM 292 N CYS A 22 4.729 2.538 2.481 1.00 0.00 N ATOM 293 CA CYS A 22 3.612 1.731 2.004 1.00 0.00 C ATOM 294 C CYS A 22 2.804 1.175 3.173 1.00 0.00 C ATOM 295 O CYS A 22 3.364 0.770 4.191 1.00 0.00 O ATOM 296 CB CYS A 22 4.121 0.584 1.129 1.00 0.00 C ATOM 297 SG CYS A 22 2.982 0.108 -0.211 1.00 0.00 S ATOM 0 H CYS A 22 5.628 2.305 2.058 1.00 0.00 H new ATOM 0 HA CYS A 22 2.962 2.372 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.078 0.871 0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.306 -0.285 1.760 1.00 0.00 H new ATOM 0 HG CYS A 22 3.277 -1.088 -0.627 1.00 0.00 H new ATOM 302 N VAL A 23 1.484 1.159 3.018 1.00 0.00 N ATOM 303 CA VAL A 23 0.599 0.652 4.059 1.00 0.00 C ATOM 304 C VAL A 23 0.283 -0.824 3.841 1.00 0.00 C ATOM 305 O VAL A 23 -0.442 -1.437 4.625 1.00 0.00 O ATOM 306 CB VAL A 23 -0.720 1.446 4.110 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.490 2.827 4.703 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.333 1.548 2.721 1.00 0.00 C ATOM 0 H VAL A 23 1.004 1.491 2.181 1.00 0.00 H new ATOM 0 HA VAL A 23 1.124 0.772 5.007 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.420 0.914 4.754 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.433 3.373 4.731 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.098 2.728 5.715 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.227 3.372 4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.264 2.112 2.775 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.638 2.057 2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.536 0.548 2.339 1.00 0.00 H new ATOM 318 N VAL A 24 0.833 -1.390 2.772 1.00 0.00 N ATOM 319 CA VAL A 24 0.612 -2.795 2.451 1.00 0.00 C ATOM 320 C VAL A 24 1.932 -3.553 2.366 1.00 0.00 C ATOM 321 O VAL A 24 1.999 -4.742 2.679 1.00 0.00 O ATOM 322 CB VAL A 24 -0.146 -2.954 1.120 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.586 -2.486 1.266 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.561 -2.191 0.010 1.00 0.00 C ATOM 0 H VAL A 24 1.435 -0.897 2.113 1.00 0.00 H new ATOM 0 HA VAL A 24 0.008 -3.213 3.256 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.158 -4.011 0.853 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.106 -2.606 0.315 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.086 -3.081 2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.599 -1.436 1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.012 -2.314 -0.923 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.606 -1.133 0.267 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.573 -2.578 -0.111 1.00 0.00 H new ATOM 334 N CYS A 25 2.981 -2.858 1.940 1.00 0.00 N ATOM 335 CA CYS A 25 4.301 -3.464 1.813 1.00 0.00 C ATOM 336 C CYS A 25 5.113 -3.273 3.091 1.00 0.00 C ATOM 337 O CYS A 25 5.227 -4.185 3.909 1.00 0.00 O ATOM 338 CB CYS A 25 5.050 -2.860 0.624 1.00 0.00 C ATOM 339 SG CYS A 25 4.285 -3.207 -0.992 1.00 0.00 S ATOM 0 H CYS A 25 2.943 -1.873 1.677 1.00 0.00 H new ATOM 0 HA CYS A 25 4.168 -4.533 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.114 -1.780 0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.071 -3.242 0.620 1.00 0.00 H new ATOM 0 HG CYS A 25 4.582 -2.255 -1.826 1.00 0.00 H new ATOM 344 N GLY A 26 5.675 -2.079 3.255 1.00 0.00 N ATOM 345 CA GLY A 26 6.469 -1.789 4.435 1.00 0.00 C ATOM 346 C GLY A 26 7.871 -1.328 4.091 1.00 0.00 C ATOM 347 O GLY A 26 8.851 -1.841 4.632 1.00 0.00 O ATOM 0 H GLY A 26 5.595 -1.308 2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.971 -1.019 5.024 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.526 -2.681 5.059 1.00 0.00 H new ATOM 351 N ARG A 27 7.969 -0.358 3.187 1.00 0.00 N ATOM 352 CA ARG A 27 9.262 0.170 2.769 1.00 0.00 C ATOM 353 C ARG A 27 9.204 1.686 2.610 1.00 0.00 C ATOM 354 O ARG A 27 9.737 2.428 3.435 1.00 0.00 O ATOM 355 CB ARG A 27 9.699 -0.476 1.453 1.00 0.00 C ATOM 356 CG ARG A 27 9.874 -1.983 1.543 1.00 0.00 C ATOM 357 CD ARG A 27 11.235 -2.354 2.112 1.00 0.00 C ATOM 358 NE ARG A 27 11.807 -3.521 1.447 1.00 0.00 N ATOM 359 CZ ARG A 27 11.328 -4.752 1.583 1.00 0.00 C ATOM 360 NH1 ARG A 27 10.273 -4.976 2.355 1.00 0.00 N ATOM 361 NH2 ARG A 27 11.904 -5.764 0.944 1.00 0.00 N ATOM 0 H ARG A 27 7.168 0.078 2.730 1.00 0.00 H new ATOM 0 HA ARG A 27 9.992 -0.069 3.543 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.960 -0.250 0.684 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.640 -0.028 1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.089 -2.404 2.171 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.761 -2.423 0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.914 -1.508 2.007 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.139 -2.556 3.179 1.00 0.00 H new ATOM 0 HE ARG A 27 12.619 -3.383 0.845 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.827 -4.201 2.846 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.908 -5.923 2.457 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.715 -5.596 0.348 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.536 -6.709 1.049 1.00 0.00 H new ATOM 375 N TYR A 28 8.554 2.139 1.544 1.00 0.00 N ATOM 376 CA TYR A 28 8.430 3.566 1.274 1.00 0.00 C ATOM 377 C TYR A 28 7.165 3.861 0.473 1.00 0.00 C ATOM 378 O TYR A 28 6.710 3.035 -0.317 1.00 0.00 O ATOM 379 CB TYR A 28 9.657 4.073 0.515 1.00 0.00 C ATOM 380 CG TYR A 28 9.551 5.519 0.087 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.506 6.541 1.028 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.494 5.864 -1.258 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.408 7.863 0.642 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.398 7.184 -1.653 1.00 0.00 C ATOM 385 CZ TYR A 28 9.355 8.180 -0.700 1.00 0.00 C ATOM 386 OH TYR A 28 9.257 9.496 -1.089 1.00 0.00 O ATOM 0 H TYR A 28 8.105 1.538 0.853 1.00 0.00 H new ATOM 0 HA TYR A 28 8.363 4.085 2.230 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.538 3.953 1.145 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.810 3.452 -0.368 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.548 6.297 2.079 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.525 5.087 -2.007 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.373 8.645 1.386 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.357 7.435 -2.703 1.00 0.00 H new ATOM 0 HH TYR A 28 9.232 9.547 -2.067 1.00 0.00 H new ATOM 396 N GLY A 29 6.602 5.047 0.683 1.00 0.00 N ATOM 397 CA GLY A 29 5.396 5.432 -0.026 1.00 0.00 C ATOM 398 C GLY A 29 5.582 6.693 -0.845 1.00 0.00 C ATOM 399 O GLY A 29 5.172 7.776 -0.430 1.00 0.00 O ATOM 0 H GLY A 29 6.960 5.748 1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.089 4.618 -0.683 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.590 5.584 0.691 1.00 0.00 H new ATOM 403 N GLU A 30 6.204 6.553 -2.012 1.00 0.00 N ATOM 404 CA GLU A 30 6.446 7.692 -2.890 1.00 0.00 C ATOM 405 C GLU A 30 5.134 8.361 -3.288 1.00 0.00 C ATOM 406 O GLU A 30 5.113 9.528 -3.679 1.00 0.00 O ATOM 407 CB GLU A 30 7.205 7.248 -4.142 1.00 0.00 C ATOM 408 CG GLU A 30 7.868 8.392 -4.890 1.00 0.00 C ATOM 409 CD GLU A 30 9.109 7.954 -5.645 1.00 0.00 C ATOM 410 OE1 GLU A 30 9.111 6.827 -6.181 1.00 0.00 O ATOM 411 OE2 GLU A 30 10.078 8.740 -5.698 1.00 0.00 O ATOM 0 H GLU A 30 6.549 5.663 -2.371 1.00 0.00 H new ATOM 0 HA GLU A 30 7.052 8.415 -2.344 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.966 6.522 -3.857 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.514 6.738 -4.814 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.154 8.825 -5.591 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.136 9.177 -4.183 1.00 0.00 H new ATOM 418 N TYR A 31 4.041 7.613 -3.185 1.00 0.00 N ATOM 419 CA TYR A 31 2.724 8.131 -3.537 1.00 0.00 C ATOM 420 C TYR A 31 1.822 8.204 -2.309 1.00 0.00 C ATOM 421 O TYR A 31 1.903 7.362 -1.415 1.00 0.00 O ATOM 422 CB TYR A 31 2.077 7.252 -4.608 1.00 0.00 C ATOM 423 CG TYR A 31 2.912 7.109 -5.861 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.555 8.206 -6.419 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.057 5.876 -6.485 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.319 8.081 -7.564 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.820 5.741 -7.629 1.00 0.00 C ATOM 428 CZ TYR A 31 4.449 6.846 -8.165 1.00 0.00 C ATOM 429 OH TYR A 31 5.208 6.715 -9.304 1.00 0.00 O ATOM 0 H TYR A 31 4.041 6.646 -2.861 1.00 0.00 H new ATOM 0 HA TYR A 31 2.851 9.139 -3.932 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.892 6.262 -4.190 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.107 7.673 -4.874 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.456 9.174 -5.950 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.565 5.009 -6.069 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.811 8.945 -7.986 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.924 4.775 -8.101 1.00 0.00 H new ATOM 0 HH TYR A 31 5.197 5.780 -9.599 1.00 0.00 H new ATOM 439 N ILE A 32 0.962 9.216 -2.275 1.00 0.00 N ATOM 440 CA ILE A 32 0.042 9.399 -1.159 1.00 0.00 C ATOM 441 C ILE A 32 -1.378 9.652 -1.653 1.00 0.00 C ATOM 442 O ILE A 32 -1.612 10.539 -2.474 1.00 0.00 O ATOM 443 CB ILE A 32 0.477 10.570 -0.258 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.802 10.245 0.434 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.602 10.876 0.770 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.012 10.796 -0.288 1.00 0.00 C ATOM 0 H ILE A 32 0.883 9.922 -3.007 1.00 0.00 H new ATOM 0 HA ILE A 32 0.063 8.477 -0.578 1.00 0.00 H new ATOM 0 HB ILE A 32 0.621 11.454 -0.880 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.781 10.645 1.448 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.902 9.163 0.520 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.280 11.706 1.399 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.526 11.146 0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.774 9.996 1.390 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.916 10.527 0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.058 10.377 -1.293 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.935 11.881 -0.351 1.00 0.00 H new ATOM 458 N CYS A 33 -2.323 8.868 -1.145 1.00 0.00 N ATOM 459 CA CYS A 33 -3.722 9.008 -1.534 1.00 0.00 C ATOM 460 C CYS A 33 -4.314 10.300 -0.980 1.00 0.00 C ATOM 461 O CYS A 33 -3.616 11.093 -0.348 1.00 0.00 O ATOM 462 CB CYS A 33 -4.532 7.809 -1.039 1.00 0.00 C ATOM 463 SG CYS A 33 -5.497 6.987 -2.329 1.00 0.00 S ATOM 0 H CYS A 33 -2.146 8.130 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.769 9.046 -2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.852 7.084 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.208 8.141 -0.251 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.438 5.699 -2.161 1.00 0.00 H new ATOM 469 N ASP A 34 -5.603 10.506 -1.224 1.00 0.00 N ATOM 470 CA ASP A 34 -6.290 11.702 -0.751 1.00 0.00 C ATOM 471 C ASP A 34 -7.262 11.362 0.374 1.00 0.00 C ATOM 472 O ASP A 34 -7.156 11.888 1.482 1.00 0.00 O ATOM 473 CB ASP A 34 -7.037 12.376 -1.902 1.00 0.00 C ATOM 474 CG ASP A 34 -6.908 13.887 -1.871 1.00 0.00 C ATOM 475 OD1 ASP A 34 -7.256 14.491 -0.835 1.00 0.00 O ATOM 476 OD2 ASP A 34 -6.458 14.464 -2.882 1.00 0.00 O ATOM 0 H ASP A 34 -6.194 9.860 -1.747 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.541 12.391 -0.362 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.652 12.001 -2.850 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.091 12.103 -1.856 1.00 0.00 H new ATOM 481 N LYS A 35 -8.211 10.479 0.081 1.00 0.00 N ATOM 482 CA LYS A 35 -9.204 10.067 1.067 1.00 0.00 C ATOM 483 C LYS A 35 -8.532 9.619 2.361 1.00 0.00 C ATOM 484 O LYS A 35 -8.574 10.324 3.371 1.00 0.00 O ATOM 485 CB LYS A 35 -10.067 8.933 0.509 1.00 0.00 C ATOM 486 CG LYS A 35 -11.220 9.414 -0.354 1.00 0.00 C ATOM 487 CD LYS A 35 -11.711 8.322 -1.289 1.00 0.00 C ATOM 488 CE LYS A 35 -13.021 8.708 -1.958 1.00 0.00 C ATOM 489 NZ LYS A 35 -13.728 7.523 -2.519 1.00 0.00 N ATOM 0 H LYS A 35 -8.314 10.035 -0.831 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.840 10.925 1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.438 8.265 -0.079 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.464 8.348 1.339 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.040 9.744 0.284 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.903 10.278 -0.938 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.956 8.127 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.846 7.396 -0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.666 9.206 -1.234 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.824 9.425 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.616 7.828 -2.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.124 7.062 -3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.939 6.850 -1.754 1.00 0.00 H new ATOM 503 N THR A 36 -7.911 8.444 2.325 1.00 0.00 N ATOM 504 CA THR A 36 -7.231 7.903 3.494 1.00 0.00 C ATOM 505 C THR A 36 -5.911 8.624 3.745 1.00 0.00 C ATOM 506 O THR A 36 -5.371 8.583 4.850 1.00 0.00 O ATOM 507 CB THR A 36 -6.957 6.395 3.337 1.00 0.00 C ATOM 508 OG1 THR A 36 -5.957 6.181 2.335 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.228 5.651 2.960 1.00 0.00 C ATOM 0 H THR A 36 -7.865 7.849 1.498 1.00 0.00 H new ATOM 0 HA THR A 36 -7.894 8.058 4.345 1.00 0.00 H new ATOM 0 HB THR A 36 -6.601 6.011 4.293 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.787 5.220 2.242 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.010 4.588 2.855 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.977 5.792 3.739 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.610 6.038 2.015 1.00 0.00 H new ATOM 517 N ASP A 37 -5.398 9.285 2.713 1.00 0.00 N ATOM 518 CA ASP A 37 -4.142 10.018 2.823 1.00 0.00 C ATOM 519 C ASP A 37 -2.985 9.070 3.120 1.00 0.00 C ATOM 520 O ASP A 37 -1.910 9.500 3.538 1.00 0.00 O ATOM 521 CB ASP A 37 -4.241 11.082 3.918 1.00 0.00 C ATOM 522 CG ASP A 37 -5.487 11.935 3.785 1.00 0.00 C ATOM 523 OD1 ASP A 37 -5.426 12.971 3.091 1.00 0.00 O ATOM 524 OD2 ASP A 37 -6.524 11.566 4.374 1.00 0.00 O ATOM 0 H ASP A 37 -5.832 9.328 1.791 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.951 10.508 1.868 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.239 10.596 4.894 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.360 11.722 3.879 1.00 0.00 H new ATOM 529 N GLU A 38 -3.213 7.779 2.903 1.00 0.00 N ATOM 530 CA GLU A 38 -2.189 6.771 3.150 1.00 0.00 C ATOM 531 C GLU A 38 -1.026 6.926 2.174 1.00 0.00 C ATOM 532 O GLU A 38 -0.994 7.861 1.373 1.00 0.00 O ATOM 533 CB GLU A 38 -2.785 5.366 3.031 1.00 0.00 C ATOM 534 CG GLU A 38 -3.693 4.990 4.189 1.00 0.00 C ATOM 535 CD GLU A 38 -3.087 5.324 5.538 1.00 0.00 C ATOM 536 OE1 GLU A 38 -3.183 6.497 5.957 1.00 0.00 O ATOM 537 OE2 GLU A 38 -2.516 4.414 6.175 1.00 0.00 O ATOM 0 H GLU A 38 -4.097 7.406 2.557 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.812 6.914 4.163 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.349 5.297 2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.974 4.641 2.966 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.645 5.511 4.083 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.908 3.922 4.146 1.00 0.00 H new ATOM 544 N ASP A 39 -0.072 6.004 2.248 1.00 0.00 N ATOM 545 CA ASP A 39 1.093 6.037 1.371 1.00 0.00 C ATOM 546 C ASP A 39 1.303 4.685 0.696 1.00 0.00 C ATOM 547 O ASP A 39 1.060 3.636 1.294 1.00 0.00 O ATOM 548 CB ASP A 39 2.342 6.426 2.163 1.00 0.00 C ATOM 549 CG ASP A 39 2.097 7.597 3.093 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.339 8.513 2.707 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.661 7.599 4.206 1.00 0.00 O ATOM 0 H ASP A 39 -0.083 5.225 2.906 1.00 0.00 H new ATOM 0 HA ASP A 39 0.915 6.785 0.598 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.681 5.569 2.745 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.144 6.678 1.470 1.00 0.00 H new ATOM 556 N VAL A 40 1.756 4.717 -0.553 1.00 0.00 N ATOM 557 CA VAL A 40 2.000 3.495 -1.310 1.00 0.00 C ATOM 558 C VAL A 40 3.224 3.638 -2.207 1.00 0.00 C ATOM 559 O VAL A 40 3.682 4.749 -2.477 1.00 0.00 O ATOM 560 CB VAL A 40 0.783 3.119 -2.176 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.323 2.526 -1.317 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.280 4.334 -2.943 1.00 0.00 C ATOM 0 H VAL A 40 1.962 5.576 -1.062 1.00 0.00 H new ATOM 0 HA VAL A 40 2.178 2.703 -0.583 1.00 0.00 H new ATOM 0 HB VAL A 40 1.093 2.363 -2.898 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.174 2.267 -1.947 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.045 1.630 -0.818 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.634 3.256 -0.570 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.580 4.051 -3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.013 5.113 -2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.073 4.710 -3.590 1.00 0.00 H new ATOM 572 N CYS A 41 3.749 2.508 -2.667 1.00 0.00 N ATOM 573 CA CYS A 41 4.921 2.506 -3.535 1.00 0.00 C ATOM 574 C CYS A 41 4.523 2.248 -4.985 1.00 0.00 C ATOM 575 O CYS A 41 5.096 2.826 -5.909 1.00 0.00 O ATOM 576 CB CYS A 41 5.922 1.446 -3.072 1.00 0.00 C ATOM 577 SG CYS A 41 5.324 -0.266 -3.245 1.00 0.00 S ATOM 0 H CYS A 41 3.381 1.581 -2.453 1.00 0.00 H new ATOM 0 HA CYS A 41 5.389 3.489 -3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.843 1.557 -3.644 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.171 1.629 -2.027 1.00 0.00 H new ATOM 0 HG CYS A 41 6.240 -1.090 -2.829 1.00 0.00 H new ATOM 582 N SER A 42 3.538 1.377 -5.177 1.00 0.00 N ATOM 583 CA SER A 42 3.065 1.039 -6.514 1.00 0.00 C ATOM 584 C SER A 42 1.574 1.330 -6.653 1.00 0.00 C ATOM 585 O SER A 42 0.814 1.211 -5.691 1.00 0.00 O ATOM 586 CB SER A 42 3.339 -0.435 -6.818 1.00 0.00 C ATOM 587 OG SER A 42 4.637 -0.811 -6.389 1.00 0.00 O ATOM 0 H SER A 42 3.052 0.892 -4.423 1.00 0.00 H new ATOM 0 HA SER A 42 3.606 1.657 -7.230 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.594 -1.057 -6.321 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.240 -0.613 -7.889 1.00 0.00 H new ATOM 0 HG SER A 42 4.702 -0.709 -5.417 1.00 0.00 H new ATOM 593 N LEU A 43 1.162 1.713 -7.857 1.00 0.00 N ATOM 594 CA LEU A 43 -0.238 2.022 -8.124 1.00 0.00 C ATOM 595 C LEU A 43 -1.144 0.883 -7.667 1.00 0.00 C ATOM 596 O LEU A 43 -2.284 1.108 -7.263 1.00 0.00 O ATOM 597 CB LEU A 43 -0.447 2.287 -9.616 1.00 0.00 C ATOM 598 CG LEU A 43 -0.289 3.739 -10.068 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.520 3.859 -11.567 1.00 0.00 C ATOM 600 CD2 LEU A 43 -1.246 4.642 -9.305 1.00 0.00 C ATOM 0 H LEU A 43 1.778 1.817 -8.663 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.500 2.918 -7.562 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.259 1.674 -10.176 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.447 1.950 -9.888 1.00 0.00 H new ATOM 0 HG LEU A 43 0.730 4.058 -9.851 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.404 4.899 -11.871 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.206 3.243 -12.097 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.528 3.521 -11.808 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.120 5.672 -9.640 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.272 4.324 -9.490 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.033 4.579 -8.238 1.00 0.00 H new ATOM 612 N GLU A 44 -0.626 -0.340 -7.731 1.00 0.00 N ATOM 613 CA GLU A 44 -1.389 -1.514 -7.322 1.00 0.00 C ATOM 614 C GLU A 44 -1.676 -1.481 -5.823 1.00 0.00 C ATOM 615 O GLU A 44 -2.745 -1.896 -5.375 1.00 0.00 O ATOM 616 CB GLU A 44 -0.629 -2.793 -7.679 1.00 0.00 C ATOM 617 CG GLU A 44 -1.332 -4.064 -7.232 1.00 0.00 C ATOM 618 CD GLU A 44 -0.773 -5.305 -7.899 1.00 0.00 C ATOM 619 OE1 GLU A 44 -1.211 -5.621 -9.025 1.00 0.00 O ATOM 620 OE2 GLU A 44 0.101 -5.961 -7.295 1.00 0.00 O ATOM 0 H GLU A 44 0.317 -0.543 -8.062 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.339 -1.503 -7.857 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.483 -2.829 -8.759 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.361 -2.756 -7.224 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.240 -4.165 -6.151 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.396 -3.984 -7.455 1.00 0.00 H new ATOM 627 N CYS A 45 -0.713 -0.985 -5.053 1.00 0.00 N ATOM 628 CA CYS A 45 -0.860 -0.899 -3.605 1.00 0.00 C ATOM 629 C CYS A 45 -1.966 0.083 -3.229 1.00 0.00 C ATOM 630 O CYS A 45 -2.698 -0.130 -2.262 1.00 0.00 O ATOM 631 CB CYS A 45 0.460 -0.468 -2.963 1.00 0.00 C ATOM 632 SG CYS A 45 1.821 -1.658 -3.190 1.00 0.00 S ATOM 0 H CYS A 45 0.178 -0.637 -5.408 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.132 -1.886 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.758 0.493 -3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.300 -0.315 -1.896 1.00 0.00 H new ATOM 0 HG CYS A 45 2.956 -1.024 -3.188 1.00 0.00 H new ATOM 637 N LYS A 46 -2.081 1.160 -3.999 1.00 0.00 N ATOM 638 CA LYS A 46 -3.098 2.174 -3.749 1.00 0.00 C ATOM 639 C LYS A 46 -4.487 1.549 -3.685 1.00 0.00 C ATOM 640 O LYS A 46 -5.135 1.558 -2.638 1.00 0.00 O ATOM 641 CB LYS A 46 -3.059 3.245 -4.842 1.00 0.00 C ATOM 642 CG LYS A 46 -4.261 4.174 -4.826 1.00 0.00 C ATOM 643 CD LYS A 46 -3.918 5.538 -5.401 1.00 0.00 C ATOM 644 CE LYS A 46 -4.944 5.982 -6.433 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.333 6.832 -7.492 1.00 0.00 N ATOM 0 H LYS A 46 -1.482 1.353 -4.802 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.883 2.637 -2.786 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.151 3.837 -4.727 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.000 2.757 -5.815 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.073 3.729 -5.401 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.620 4.289 -3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.869 6.271 -4.596 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.930 5.502 -5.860 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.402 5.105 -6.890 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.741 6.536 -5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.064 7.114 -8.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.918 7.682 -7.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.589 6.295 -7.982 1.00 0.00 H new ATOM 659 N ALA A 47 -4.938 1.004 -4.810 1.00 0.00 N ATOM 660 CA ALA A 47 -6.249 0.371 -4.880 1.00 0.00 C ATOM 661 C ALA A 47 -6.332 -0.826 -3.939 1.00 0.00 C ATOM 662 O ALA A 47 -7.404 -1.159 -3.434 1.00 0.00 O ATOM 663 CB ALA A 47 -6.553 -0.056 -6.309 1.00 0.00 C ATOM 0 H ALA A 47 -4.415 0.988 -5.685 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.995 1.100 -4.564 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.535 -0.527 -6.347 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.545 0.819 -6.960 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.797 -0.765 -6.645 1.00 0.00 H new ATOM 669 N LYS A 48 -5.193 -1.470 -3.708 1.00 0.00 N ATOM 670 CA LYS A 48 -5.135 -2.631 -2.827 1.00 0.00 C ATOM 671 C LYS A 48 -5.564 -2.260 -1.411 1.00 0.00 C ATOM 672 O LYS A 48 -6.093 -3.093 -0.674 1.00 0.00 O ATOM 673 CB LYS A 48 -3.719 -3.212 -2.807 1.00 0.00 C ATOM 674 CG LYS A 48 -3.561 -4.456 -3.663 1.00 0.00 C ATOM 675 CD LYS A 48 -2.262 -5.183 -3.356 1.00 0.00 C ATOM 676 CE LYS A 48 -2.347 -5.944 -2.042 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.105 -7.402 -2.229 1.00 0.00 N ATOM 0 H LYS A 48 -4.297 -1.208 -4.119 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.824 -3.383 -3.212 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.018 -2.452 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.448 -3.452 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.403 -5.126 -3.491 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.584 -4.179 -4.717 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.032 -5.876 -4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.444 -4.464 -3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.616 -5.541 -1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.331 -5.793 -1.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.172 -7.886 -1.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.818 -7.792 -2.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.156 -7.548 -2.629 1.00 0.00 H new ATOM 691 N HIS A 49 -5.333 -1.006 -1.036 1.00 0.00 N ATOM 692 CA HIS A 49 -5.698 -0.525 0.292 1.00 0.00 C ATOM 693 C HIS A 49 -7.080 0.120 0.275 1.00 0.00 C ATOM 694 O HIS A 49 -7.858 -0.030 1.219 1.00 0.00 O ATOM 695 CB HIS A 49 -4.660 0.478 0.797 1.00 0.00 C ATOM 696 CG HIS A 49 -5.064 1.172 2.061 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.782 0.674 3.316 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.730 2.334 2.260 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.259 1.498 4.231 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.839 2.514 3.616 1.00 0.00 N ATOM 0 H HIS A 49 -4.895 -0.304 -1.633 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.724 -1.380 0.967 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.716 -0.041 0.963 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.482 1.225 0.023 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.106 2.996 1.494 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.187 1.364 5.300 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.294 3.303 4.075 1.00 0.00 H new ATOM 708 N LEU A 50 -7.380 0.838 -0.801 1.00 0.00 N ATOM 709 CA LEU A 50 -8.669 1.507 -0.940 1.00 0.00 C ATOM 710 C LEU A 50 -9.811 0.496 -0.923 1.00 0.00 C ATOM 711 O LEU A 50 -10.737 0.603 -0.117 1.00 0.00 O ATOM 712 CB LEU A 50 -8.708 2.316 -2.238 1.00 0.00 C ATOM 713 CG LEU A 50 -7.764 3.517 -2.309 1.00 0.00 C ATOM 714 CD1 LEU A 50 -7.989 4.297 -3.595 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.953 4.417 -1.097 1.00 0.00 C ATOM 0 H LEU A 50 -6.748 0.972 -1.590 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.794 2.183 -0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.476 1.647 -3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.727 2.671 -2.391 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.738 3.149 -2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.309 5.148 -3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.802 3.649 -4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.018 4.654 -3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.273 5.266 -1.165 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.981 4.777 -1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.740 3.853 -0.189 1.00 0.00 H new ATOM 727 N LEU A 51 -9.740 -0.485 -1.815 1.00 0.00 N ATOM 728 CA LEU A 51 -10.767 -1.517 -1.901 1.00 0.00 C ATOM 729 C LEU A 51 -10.825 -2.336 -0.616 1.00 0.00 C ATOM 730 O LEU A 51 -11.796 -3.050 -0.367 1.00 0.00 O ATOM 731 CB LEU A 51 -10.496 -2.437 -3.093 1.00 0.00 C ATOM 732 CG LEU A 51 -9.872 -3.794 -2.766 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.818 -4.670 -4.008 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.480 -3.613 -2.178 1.00 0.00 C ATOM 0 H LEU A 51 -8.982 -0.588 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.730 -1.025 -2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.437 -2.609 -3.615 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.838 -1.915 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.497 -4.290 -2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.371 -5.632 -3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.828 -4.827 -4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.216 -4.180 -4.773 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.051 -4.589 -1.951 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.845 -3.096 -2.898 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.545 -3.024 -1.263 1.00 0.00 H new ATOM 746 N GLN A 52 -9.780 -2.226 0.198 1.00 0.00 N ATOM 747 CA GLN A 52 -9.713 -2.956 1.459 1.00 0.00 C ATOM 748 C GLN A 52 -10.320 -2.138 2.594 1.00 0.00 C ATOM 749 O GLN A 52 -10.772 -2.689 3.597 1.00 0.00 O ATOM 750 CB GLN A 52 -8.263 -3.312 1.790 1.00 0.00 C ATOM 751 CG GLN A 52 -7.840 -4.679 1.276 1.00 0.00 C ATOM 752 CD GLN A 52 -7.865 -5.742 2.357 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.778 -6.567 2.411 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.860 -5.729 3.224 1.00 0.00 N ATOM 0 H GLN A 52 -8.968 -1.639 0.007 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.289 -3.875 1.349 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.605 -2.554 1.365 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.128 -3.282 2.871 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.501 -4.978 0.463 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.834 -4.612 0.861 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.125 -5.027 3.142 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.823 -6.421 3.972 1.00 0.00 H new ATOM 763 N VAL A 53 -10.327 -0.819 2.428 1.00 0.00 N ATOM 764 CA VAL A 53 -10.879 0.075 3.439 1.00 0.00 C ATOM 765 C VAL A 53 -12.392 0.197 3.297 1.00 0.00 C ATOM 766 O VAL A 53 -13.100 0.447 4.272 1.00 0.00 O ATOM 767 CB VAL A 53 -10.251 1.479 3.349 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.895 2.418 4.358 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.747 1.404 3.561 1.00 0.00 C ATOM 0 H VAL A 53 -9.957 -0.346 1.603 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.642 -0.360 4.410 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.434 1.877 2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.439 3.405 4.280 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.963 2.495 4.153 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.746 2.028 5.365 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.320 2.405 3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.539 0.986 4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.303 0.768 2.795 1.00 0.00 H new