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= -0.606 USER MOD Set 1.2: A 25 CYS SG : rot 153:sc= 0.71 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.653 USER MOD Set 1.4: A 42 SER OG : rot 68:sc= 0.581 USER MOD Set 1.5: A 45 CYS SG : rot 153:sc= 0.338 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= -0.0134 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -170:sc= -0.687 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= -1.34 K(o=-1.3,f=-4.7) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.476 9.596 9.155 1.00 0.00 N ATOM 238 CA GLY A 18 9.689 10.793 8.921 1.00 0.00 C ATOM 239 C GLY A 18 8.957 10.755 7.594 1.00 0.00 C ATOM 240 O GLY A 18 7.948 11.436 7.415 1.00 0.00 O ATOM 0 HA2 GLY A 18 8.966 10.912 9.728 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.343 11.665 8.947 1.00 0.00 H new ATOM 244 N GLU A 19 9.468 9.957 6.661 1.00 0.00 N ATOM 245 CA GLU A 19 8.857 9.836 5.342 1.00 0.00 C ATOM 246 C GLU A 19 7.748 8.788 5.351 1.00 0.00 C ATOM 247 O GLU A 19 7.682 7.924 6.226 1.00 0.00 O ATOM 248 CB GLU A 19 9.913 9.468 4.298 1.00 0.00 C ATOM 249 CG GLU A 19 10.603 10.672 3.680 1.00 0.00 C ATOM 250 CD GLU A 19 9.624 11.655 3.068 1.00 0.00 C ATOM 251 OE1 GLU A 19 9.162 12.561 3.793 1.00 0.00 O ATOM 252 OE2 GLU A 19 9.321 11.519 1.864 1.00 0.00 O ATOM 0 H GLU A 19 10.302 9.385 6.794 1.00 0.00 H new ATOM 0 HA GLU A 19 8.420 10.800 5.082 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.664 8.828 4.762 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.442 8.884 3.507 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.192 11.180 4.443 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.299 10.333 2.913 1.00 0.00 H new ATOM 259 N PRO A 20 6.854 8.864 4.354 1.00 0.00 N ATOM 260 CA PRO A 20 5.731 7.931 4.224 1.00 0.00 C ATOM 261 C PRO A 20 6.186 6.527 3.840 1.00 0.00 C ATOM 262 O PRO A 20 7.212 6.356 3.181 1.00 0.00 O ATOM 263 CB PRO A 20 4.887 8.545 3.104 1.00 0.00 C ATOM 264 CG PRO A 20 5.851 9.349 2.301 1.00 0.00 C ATOM 265 CD PRO A 20 6.871 9.868 3.276 1.00 0.00 C ATOM 0 HA PRO A 20 5.192 7.808 5.163 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.413 7.774 2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.089 9.169 3.506 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.323 8.738 1.531 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.346 10.169 1.791 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.857 9.951 2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.606 10.859 3.645 1.00 0.00 H new ATOM 273 N ILE A 21 5.416 5.527 4.254 1.00 0.00 N ATOM 274 CA ILE A 21 5.739 4.138 3.951 1.00 0.00 C ATOM 275 C ILE A 21 4.500 3.369 3.508 1.00 0.00 C ATOM 276 O ILE A 21 3.399 3.602 4.008 1.00 0.00 O ATOM 277 CB ILE A 21 6.364 3.428 5.166 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.644 4.143 5.601 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.650 1.970 4.838 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.026 3.879 7.040 1.00 0.00 C ATOM 0 H ILE A 21 4.564 5.652 4.800 1.00 0.00 H new ATOM 0 HA ILE A 21 6.464 4.153 3.137 1.00 0.00 H new ATOM 0 HB ILE A 21 5.654 3.462 5.992 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.463 3.830 4.953 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.517 5.216 5.459 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.092 1.482 5.707 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.720 1.467 4.573 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.344 1.915 3.999 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.943 4.418 7.278 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.225 4.218 7.697 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.186 2.810 7.184 1.00 0.00 H new ATOM 292 N CYS A 22 4.686 2.449 2.567 1.00 0.00 N ATOM 293 CA CYS A 22 3.584 1.643 2.056 1.00 0.00 C ATOM 294 C CYS A 22 2.799 1.008 3.199 1.00 0.00 C ATOM 295 O CYS A 22 3.377 0.550 4.185 1.00 0.00 O ATOM 296 CB CYS A 22 4.112 0.555 1.118 1.00 0.00 C ATOM 297 SG CYS A 22 2.986 0.146 -0.254 1.00 0.00 S ATOM 0 H CYS A 22 5.590 2.243 2.143 1.00 0.00 H new ATOM 0 HA CYS A 22 2.914 2.299 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.068 0.878 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.304 -0.348 1.698 1.00 0.00 H new ATOM 0 HG CYS A 22 3.298 -1.019 -0.739 1.00 0.00 H new ATOM 302 N VAL A 23 1.477 0.983 3.061 1.00 0.00 N ATOM 303 CA VAL A 23 0.612 0.403 4.081 1.00 0.00 C ATOM 304 C VAL A 23 0.323 -1.065 3.786 1.00 0.00 C ATOM 305 O VAL A 23 -0.374 -1.737 4.547 1.00 0.00 O ATOM 306 CB VAL A 23 -0.722 1.166 4.186 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.502 2.544 4.790 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.384 1.272 2.820 1.00 0.00 C ATOM 0 H VAL A 23 0.982 1.358 2.252 1.00 0.00 H new ATOM 0 HA VAL A 23 1.143 0.483 5.029 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.389 0.609 4.845 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.455 3.069 4.856 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.075 2.440 5.787 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.182 3.113 4.160 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.325 1.814 2.913 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.724 1.806 2.136 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.578 0.272 2.431 1.00 0.00 H new ATOM 318 N VAL A 24 0.865 -1.558 2.677 1.00 0.00 N ATOM 319 CA VAL A 24 0.667 -2.948 2.282 1.00 0.00 C ATOM 320 C VAL A 24 1.999 -3.677 2.152 1.00 0.00 C ATOM 321 O VAL A 24 2.085 -4.884 2.381 1.00 0.00 O ATOM 322 CB VAL A 24 -0.094 -3.049 0.947 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.531 -2.580 1.114 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.615 -2.245 -0.132 1.00 0.00 C ATOM 0 H VAL A 24 1.444 -1.016 2.036 1.00 0.00 H new ATOM 0 HA VAL A 24 0.074 -3.419 3.066 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.112 -4.094 0.638 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.053 -2.659 0.160 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.033 -3.202 1.855 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.539 -1.542 1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.064 -2.328 -1.069 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.666 -1.198 0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.625 -2.632 -0.270 1.00 0.00 H new ATOM 334 N CYS A 25 3.039 -2.936 1.782 1.00 0.00 N ATOM 335 CA CYS A 25 4.369 -3.511 1.621 1.00 0.00 C ATOM 336 C CYS A 25 5.188 -3.355 2.900 1.00 0.00 C ATOM 337 O CYS A 25 5.326 -4.296 3.680 1.00 0.00 O ATOM 338 CB CYS A 25 5.097 -2.845 0.452 1.00 0.00 C ATOM 339 SG CYS A 25 4.313 -3.124 -1.168 1.00 0.00 S ATOM 0 H CYS A 25 2.986 -1.936 1.588 1.00 0.00 H new ATOM 0 HA CYS A 25 4.255 -4.574 1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.153 -1.772 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.121 -3.216 0.417 1.00 0.00 H new ATOM 0 HG CYS A 25 4.603 -2.140 -1.966 1.00 0.00 H new ATOM 344 N GLY A 26 5.729 -2.158 3.107 1.00 0.00 N ATOM 345 CA GLY A 26 6.527 -1.901 4.292 1.00 0.00 C ATOM 346 C GLY A 26 7.930 -1.437 3.956 1.00 0.00 C ATOM 347 O GLY A 26 8.911 -1.999 4.445 1.00 0.00 O ATOM 0 H GLY A 26 5.629 -1.363 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.033 -1.144 4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.582 -2.809 4.893 1.00 0.00 H new ATOM 351 N ARG A 27 8.028 -0.410 3.118 1.00 0.00 N ATOM 352 CA ARG A 27 9.322 0.127 2.715 1.00 0.00 C ATOM 353 C ARG A 27 9.276 1.650 2.632 1.00 0.00 C ATOM 354 O ARG A 27 9.867 2.345 3.459 1.00 0.00 O ATOM 355 CB ARG A 27 9.742 -0.456 1.365 1.00 0.00 C ATOM 356 CG ARG A 27 9.752 -1.976 1.334 1.00 0.00 C ATOM 357 CD ARG A 27 10.968 -2.539 2.054 1.00 0.00 C ATOM 358 NE ARG A 27 10.625 -3.684 2.893 1.00 0.00 N ATOM 359 CZ ARG A 27 10.368 -4.895 2.413 1.00 0.00 C ATOM 360 NH1 ARG A 27 10.415 -5.119 1.107 1.00 0.00 N ATOM 361 NH2 ARG A 27 10.064 -5.887 3.241 1.00 0.00 N ATOM 0 H ARG A 27 7.226 0.067 2.705 1.00 0.00 H new ATOM 0 HA ARG A 27 10.056 -0.157 3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.064 -0.090 0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.737 -0.089 1.114 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.843 -2.357 1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.748 -2.320 0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.717 -2.838 1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.418 -1.760 2.670 1.00 0.00 H new ATOM 0 HE ARG A 27 10.580 -3.546 3.903 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.649 -4.360 0.467 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.217 -6.051 0.742 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.028 -5.719 4.246 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.867 -6.817 2.872 1.00 0.00 H new ATOM 375 N TYR A 28 8.573 2.162 1.628 1.00 0.00 N ATOM 376 CA TYR A 28 8.452 3.602 1.434 1.00 0.00 C ATOM 377 C TYR A 28 7.252 3.935 0.554 1.00 0.00 C ATOM 378 O TYR A 28 6.895 3.173 -0.344 1.00 0.00 O ATOM 379 CB TYR A 28 9.730 4.162 0.807 1.00 0.00 C ATOM 380 CG TYR A 28 9.595 5.590 0.331 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.622 6.648 1.231 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.439 5.883 -1.018 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.499 7.956 0.802 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.317 7.187 -1.457 1.00 0.00 C ATOM 385 CZ TYR A 28 9.347 8.220 -0.543 1.00 0.00 C ATOM 386 OH TYR A 28 9.223 9.520 -0.977 1.00 0.00 O ATOM 0 H TYR A 28 8.078 1.601 0.935 1.00 0.00 H new ATOM 0 HA TYR A 28 8.302 4.063 2.410 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.538 4.106 1.537 1.00 0.00 H new ATOM 0 HB3 TYR A 28 10.017 3.533 -0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.741 6.445 2.285 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.413 5.077 -1.736 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.522 8.766 1.516 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.199 7.397 -2.510 1.00 0.00 H new ATOM 0 HH TYR A 28 9.125 9.531 -1.952 1.00 0.00 H new ATOM 396 N GLY A 29 6.631 5.081 0.819 1.00 0.00 N ATOM 397 CA GLY A 29 5.478 5.497 0.044 1.00 0.00 C ATOM 398 C GLY A 29 5.823 6.552 -0.988 1.00 0.00 C ATOM 399 O GLY A 29 5.814 7.746 -0.690 1.00 0.00 O ATOM 0 H GLY A 29 6.907 5.728 1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.049 4.629 -0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.714 5.887 0.716 1.00 0.00 H new ATOM 403 N GLU A 30 6.128 6.111 -2.204 1.00 0.00 N ATOM 404 CA GLU A 30 6.480 7.028 -3.282 1.00 0.00 C ATOM 405 C GLU A 30 5.264 7.833 -3.731 1.00 0.00 C ATOM 406 O GLU A 30 5.390 8.803 -4.479 1.00 0.00 O ATOM 407 CB GLU A 30 7.061 6.256 -4.469 1.00 0.00 C ATOM 408 CG GLU A 30 8.252 6.941 -5.118 1.00 0.00 C ATOM 409 CD GLU A 30 8.052 8.437 -5.270 1.00 0.00 C ATOM 410 OE1 GLU A 30 7.335 8.848 -6.206 1.00 0.00 O ATOM 411 OE2 GLU A 30 8.614 9.196 -4.453 1.00 0.00 O ATOM 0 H GLU A 30 6.139 5.126 -2.467 1.00 0.00 H new ATOM 0 HA GLU A 30 7.233 7.720 -2.904 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.362 5.264 -4.133 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.281 6.116 -5.217 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.144 6.756 -4.519 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.430 6.500 -6.099 1.00 0.00 H new ATOM 418 N TYR A 31 4.088 7.423 -3.269 1.00 0.00 N ATOM 419 CA TYR A 31 2.848 8.104 -3.625 1.00 0.00 C ATOM 420 C TYR A 31 1.904 8.174 -2.429 1.00 0.00 C ATOM 421 O TYR A 31 1.895 7.285 -1.577 1.00 0.00 O ATOM 422 CB TYR A 31 2.163 7.385 -4.788 1.00 0.00 C ATOM 423 CG TYR A 31 3.070 7.156 -5.976 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.340 8.179 -6.877 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.656 5.916 -6.199 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.168 7.974 -7.964 1.00 0.00 C ATOM 427 CE2 TYR A 31 4.486 5.702 -7.282 1.00 0.00 C ATOM 428 CZ TYR A 31 4.738 6.734 -8.162 1.00 0.00 C ATOM 429 OH TYR A 31 5.563 6.524 -9.243 1.00 0.00 O ATOM 0 H TYR A 31 3.967 6.623 -2.648 1.00 0.00 H new ATOM 0 HA TYR A 31 3.095 9.121 -3.930 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.786 6.424 -4.439 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.300 7.969 -5.108 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.895 9.151 -6.725 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.459 5.105 -5.513 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.368 8.780 -8.654 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.935 4.732 -7.439 1.00 0.00 H new ATOM 0 HH TYR A 31 5.882 5.598 -9.236 1.00 0.00 H new ATOM 439 N ILE A 32 1.109 9.238 -2.373 1.00 0.00 N ATOM 440 CA ILE A 32 0.159 9.424 -1.283 1.00 0.00 C ATOM 441 C ILE A 32 -1.238 9.721 -1.817 1.00 0.00 C ATOM 442 O ILE A 32 -1.418 10.601 -2.660 1.00 0.00 O ATOM 443 CB ILE A 32 0.592 10.568 -0.348 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.913 10.220 0.342 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.491 10.850 0.682 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.129 10.774 -0.366 1.00 0.00 C ATOM 0 H ILE A 32 1.104 9.983 -3.069 1.00 0.00 H new ATOM 0 HA ILE A 32 0.140 8.492 -0.718 1.00 0.00 H new ATOM 0 HB ILE A 32 0.741 11.468 -0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.892 10.602 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.004 9.136 0.409 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.169 11.661 1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.411 11.137 0.173 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.670 9.954 1.277 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.029 10.488 0.179 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.175 10.373 -1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.061 11.861 -0.409 1.00 0.00 H new ATOM 458 N CYS A 33 -2.224 8.983 -1.321 1.00 0.00 N ATOM 459 CA CYS A 33 -3.607 9.167 -1.747 1.00 0.00 C ATOM 460 C CYS A 33 -4.162 10.492 -1.234 1.00 0.00 C ATOM 461 O CYS A 33 -3.449 11.273 -0.604 1.00 0.00 O ATOM 462 CB CYS A 33 -4.475 8.010 -1.249 1.00 0.00 C ATOM 463 SG CYS A 33 -5.646 7.385 -2.477 1.00 0.00 S ATOM 0 H CYS A 33 -2.092 8.251 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.626 9.183 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.826 7.193 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.028 8.337 -0.369 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.697 6.088 -2.407 1.00 0.00 H new ATOM 469 N ASP A 34 -5.438 10.739 -1.509 1.00 0.00 N ATOM 470 CA ASP A 34 -6.089 11.970 -1.076 1.00 0.00 C ATOM 471 C ASP A 34 -7.130 11.684 0.002 1.00 0.00 C ATOM 472 O ASP A 34 -7.090 12.261 1.089 1.00 0.00 O ATOM 473 CB ASP A 34 -6.748 12.670 -2.266 1.00 0.00 C ATOM 474 CG ASP A 34 -7.356 14.006 -1.888 1.00 0.00 C ATOM 475 OD1 ASP A 34 -6.598 14.993 -1.778 1.00 0.00 O ATOM 476 OD2 ASP A 34 -8.589 14.065 -1.703 1.00 0.00 O ATOM 0 H ASP A 34 -6.042 10.103 -2.030 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.327 12.626 -0.655 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.007 12.821 -3.051 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.524 12.025 -2.679 1.00 0.00 H new ATOM 481 N LYS A 35 -8.064 10.791 -0.308 1.00 0.00 N ATOM 482 CA LYS A 35 -9.117 10.427 0.633 1.00 0.00 C ATOM 483 C LYS A 35 -8.528 10.036 1.985 1.00 0.00 C ATOM 484 O LYS A 35 -8.604 10.796 2.951 1.00 0.00 O ATOM 485 CB LYS A 35 -9.951 9.272 0.075 1.00 0.00 C ATOM 486 CG LYS A 35 -10.774 9.649 -1.145 1.00 0.00 C ATOM 487 CD LYS A 35 -11.861 8.625 -1.424 1.00 0.00 C ATOM 488 CE LYS A 35 -12.727 9.038 -2.604 1.00 0.00 C ATOM 489 NZ LYS A 35 -12.041 8.800 -3.904 1.00 0.00 N ATOM 0 H LYS A 35 -8.113 10.306 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.760 11.296 0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.287 8.448 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.619 8.908 0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.227 10.628 -0.991 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.121 9.733 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.406 7.656 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.485 8.505 -0.538 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.664 8.481 -2.580 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.982 10.094 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.663 9.094 -4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -11.160 9.351 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.820 7.788 -4.000 1.00 0.00 H new ATOM 503 N THR A 36 -7.939 8.845 2.046 1.00 0.00 N ATOM 504 CA THR A 36 -7.336 8.354 3.279 1.00 0.00 C ATOM 505 C THR A 36 -5.955 8.960 3.495 1.00 0.00 C ATOM 506 O THR A 36 -5.392 8.873 4.587 1.00 0.00 O ATOM 507 CB THR A 36 -7.215 6.818 3.272 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.147 6.415 2.407 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.516 6.175 2.813 1.00 0.00 C ATOM 0 H THR A 36 -7.867 8.203 1.256 1.00 0.00 H new ATOM 0 HA THR A 36 -7.993 8.656 4.094 1.00 0.00 H new ATOM 0 HB THR A 36 -7.003 6.487 4.289 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.175 5.443 2.283 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.407 5.090 2.816 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.321 6.460 3.490 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.753 6.513 1.804 1.00 0.00 H new ATOM 517 N ASP A 37 -5.413 9.575 2.450 1.00 0.00 N ATOM 518 CA ASP A 37 -4.097 10.198 2.526 1.00 0.00 C ATOM 519 C ASP A 37 -3.030 9.171 2.892 1.00 0.00 C ATOM 520 O ASP A 37 -1.951 9.525 3.367 1.00 0.00 O ATOM 521 CB ASP A 37 -4.105 11.331 3.553 1.00 0.00 C ATOM 522 CG ASP A 37 -4.591 12.641 2.965 1.00 0.00 C ATOM 523 OD1 ASP A 37 -4.201 12.960 1.822 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.362 13.349 3.648 1.00 0.00 O ATOM 0 H ASP A 37 -5.865 9.656 1.539 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.859 10.609 1.545 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.744 11.053 4.391 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.099 11.465 3.950 1.00 0.00 H new ATOM 529 N GLU A 38 -3.340 7.897 2.669 1.00 0.00 N ATOM 530 CA GLU A 38 -2.408 6.819 2.978 1.00 0.00 C ATOM 531 C GLU A 38 -1.122 6.964 2.170 1.00 0.00 C ATOM 532 O GLU A 38 -0.934 7.947 1.453 1.00 0.00 O ATOM 533 CB GLU A 38 -3.052 5.461 2.693 1.00 0.00 C ATOM 534 CG GLU A 38 -3.289 4.626 3.940 1.00 0.00 C ATOM 535 CD GLU A 38 -4.422 5.160 4.794 1.00 0.00 C ATOM 536 OE1 GLU A 38 -4.727 6.366 4.688 1.00 0.00 O ATOM 537 OE2 GLU A 38 -5.004 4.371 5.567 1.00 0.00 O ATOM 0 H GLU A 38 -4.229 7.587 2.276 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.160 6.880 4.038 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.004 5.619 2.186 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.414 4.903 2.008 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.512 3.600 3.648 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.375 4.598 4.533 1.00 0.00 H new ATOM 544 N ASP A 39 -0.239 5.979 2.292 1.00 0.00 N ATOM 545 CA ASP A 39 1.029 5.995 1.573 1.00 0.00 C ATOM 546 C ASP A 39 1.264 4.670 0.854 1.00 0.00 C ATOM 547 O ASP A 39 1.044 3.598 1.419 1.00 0.00 O ATOM 548 CB ASP A 39 2.183 6.278 2.537 1.00 0.00 C ATOM 549 CG ASP A 39 1.969 7.547 3.339 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.376 8.501 2.793 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.395 7.586 4.512 1.00 0.00 O ATOM 0 H ASP A 39 -0.378 5.159 2.882 1.00 0.00 H new ATOM 0 HA ASP A 39 0.985 6.789 0.828 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.298 5.436 3.219 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.112 6.360 1.973 1.00 0.00 H new ATOM 556 N VAL A 40 1.711 4.751 -0.395 1.00 0.00 N ATOM 557 CA VAL A 40 1.975 3.559 -1.191 1.00 0.00 C ATOM 558 C VAL A 40 3.200 3.751 -2.079 1.00 0.00 C ATOM 559 O VAL A 40 3.665 4.874 -2.278 1.00 0.00 O ATOM 560 CB VAL A 40 0.767 3.194 -2.074 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.331 2.554 -1.238 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.247 4.425 -2.800 1.00 0.00 C ATOM 0 H VAL A 40 1.898 5.630 -0.877 1.00 0.00 H new ATOM 0 HA VAL A 40 2.162 2.746 -0.490 1.00 0.00 H new ATOM 0 HB VAL A 40 1.090 2.470 -2.821 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.176 2.303 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.051 1.647 -0.769 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.655 3.253 -0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.606 4.149 -3.419 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.061 5.174 -2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.035 4.835 -3.431 1.00 0.00 H new ATOM 572 N CYS A 41 3.717 2.649 -2.611 1.00 0.00 N ATOM 573 CA CYS A 41 4.888 2.695 -3.478 1.00 0.00 C ATOM 574 C CYS A 41 4.495 2.467 -4.935 1.00 0.00 C ATOM 575 O CYS A 41 5.061 3.075 -5.844 1.00 0.00 O ATOM 576 CB CYS A 41 5.911 1.643 -3.044 1.00 0.00 C ATOM 577 SG CYS A 41 5.357 -0.076 -3.280 1.00 0.00 S ATOM 0 H CYS A 41 3.343 1.713 -2.457 1.00 0.00 H new ATOM 0 HA CYS A 41 5.335 3.685 -3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.833 1.796 -3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.148 1.795 -1.991 1.00 0.00 H new ATOM 0 HG CYS A 41 6.290 -0.891 -2.886 1.00 0.00 H new ATOM 582 N SER A 42 3.522 1.587 -5.149 1.00 0.00 N ATOM 583 CA SER A 42 3.055 1.276 -6.495 1.00 0.00 C ATOM 584 C SER A 42 1.559 1.545 -6.627 1.00 0.00 C ATOM 585 O SER A 42 0.822 1.522 -5.640 1.00 0.00 O ATOM 586 CB SER A 42 3.354 -0.185 -6.836 1.00 0.00 C ATOM 587 OG SER A 42 4.706 -0.507 -6.560 1.00 0.00 O ATOM 0 H SER A 42 3.042 1.077 -4.408 1.00 0.00 H new ATOM 0 HA SER A 42 3.585 1.921 -7.195 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.697 -0.838 -6.261 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.141 -0.367 -7.890 1.00 0.00 H new ATOM 0 HG SER A 42 4.856 -0.485 -5.592 1.00 0.00 H new ATOM 593 N LEU A 43 1.116 1.801 -7.853 1.00 0.00 N ATOM 594 CA LEU A 43 -0.292 2.075 -8.116 1.00 0.00 C ATOM 595 C LEU A 43 -1.168 0.913 -7.658 1.00 0.00 C ATOM 596 O LEU A 43 -2.302 1.112 -7.224 1.00 0.00 O ATOM 597 CB LEU A 43 -0.511 2.336 -9.608 1.00 0.00 C ATOM 598 CG LEU A 43 0.162 3.586 -10.176 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.307 3.845 -11.599 1.00 0.00 C ATOM 600 CD2 LEU A 43 -0.120 4.792 -9.292 1.00 0.00 C ATOM 0 H LEU A 43 1.712 1.825 -8.681 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.575 2.964 -7.552 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.153 1.470 -10.164 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.583 2.410 -9.790 1.00 0.00 H new ATOM 0 HG LEU A 43 1.239 3.418 -10.195 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.183 4.738 -11.987 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.053 2.991 -12.227 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.387 3.992 -11.605 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.367 5.672 -9.712 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.195 4.962 -9.240 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.266 4.607 -8.290 1.00 0.00 H new ATOM 612 N GLU A 44 -0.633 -0.300 -7.757 1.00 0.00 N ATOM 613 CA GLU A 44 -1.366 -1.493 -7.352 1.00 0.00 C ATOM 614 C GLU A 44 -1.643 -1.477 -5.851 1.00 0.00 C ATOM 615 O GLU A 44 -2.671 -1.977 -5.393 1.00 0.00 O ATOM 616 CB GLU A 44 -0.580 -2.753 -7.723 1.00 0.00 C ATOM 617 CG GLU A 44 -1.264 -4.043 -7.303 1.00 0.00 C ATOM 618 CD GLU A 44 -0.584 -5.274 -7.869 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.662 -5.341 -7.816 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.297 -6.171 -8.365 1.00 0.00 O ATOM 0 H GLU A 44 0.305 -0.482 -8.114 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.319 -1.500 -7.881 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.424 -2.769 -8.802 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.405 -2.706 -7.259 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.275 -4.106 -6.215 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.303 -4.023 -7.632 1.00 0.00 H new ATOM 627 N CYS A 45 -0.718 -0.901 -5.091 1.00 0.00 N ATOM 628 CA CYS A 45 -0.860 -0.820 -3.642 1.00 0.00 C ATOM 629 C CYS A 45 -1.980 0.142 -3.258 1.00 0.00 C ATOM 630 O CYS A 45 -2.687 -0.071 -2.272 1.00 0.00 O ATOM 631 CB CYS A 45 0.456 -0.369 -3.004 1.00 0.00 C ATOM 632 SG CYS A 45 1.855 -1.493 -3.312 1.00 0.00 S ATOM 0 H CYS A 45 0.139 -0.483 -5.455 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.115 -1.813 -3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.710 0.622 -3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.311 -0.273 -1.928 1.00 0.00 H new ATOM 0 HG CYS A 45 2.968 -0.824 -3.262 1.00 0.00 H new ATOM 637 N LYS A 46 -2.138 1.201 -4.044 1.00 0.00 N ATOM 638 CA LYS A 46 -3.173 2.196 -3.789 1.00 0.00 C ATOM 639 C LYS A 46 -4.548 1.542 -3.704 1.00 0.00 C ATOM 640 O LYS A 46 -5.182 1.542 -2.649 1.00 0.00 O ATOM 641 CB LYS A 46 -3.169 3.259 -4.890 1.00 0.00 C ATOM 642 CG LYS A 46 -4.396 4.154 -4.876 1.00 0.00 C ATOM 643 CD LYS A 46 -4.101 5.516 -5.481 1.00 0.00 C ATOM 644 CE LYS A 46 -5.126 5.890 -6.540 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.506 6.621 -7.680 1.00 0.00 N ATOM 0 H LYS A 46 -1.562 1.393 -4.864 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.957 2.671 -2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.278 3.877 -4.783 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.101 2.766 -5.860 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.203 3.675 -5.431 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.745 4.278 -3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.097 6.271 -4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.105 5.511 -5.923 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.612 4.987 -6.909 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.902 6.509 -6.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.238 6.858 -8.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.064 7.496 -7.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.783 6.021 -8.125 1.00 0.00 H new ATOM 659 N ALA A 47 -5.002 0.983 -4.821 1.00 0.00 N ATOM 660 CA ALA A 47 -6.300 0.322 -4.871 1.00 0.00 C ATOM 661 C ALA A 47 -6.345 -0.873 -3.924 1.00 0.00 C ATOM 662 O ALA A 47 -7.402 -1.222 -3.398 1.00 0.00 O ATOM 663 CB ALA A 47 -6.614 -0.118 -6.294 1.00 0.00 C ATOM 0 H ALA A 47 -4.490 0.975 -5.703 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.057 1.037 -4.548 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.586 -0.610 -6.316 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.633 0.753 -6.948 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.848 -0.813 -6.637 1.00 0.00 H new ATOM 669 N LYS A 48 -5.191 -1.496 -3.711 1.00 0.00 N ATOM 670 CA LYS A 48 -5.097 -2.652 -2.827 1.00 0.00 C ATOM 671 C LYS A 48 -5.517 -2.286 -1.407 1.00 0.00 C ATOM 672 O LYS A 48 -6.020 -3.127 -0.661 1.00 0.00 O ATOM 673 CB LYS A 48 -3.669 -3.202 -2.822 1.00 0.00 C ATOM 674 CG LYS A 48 -3.484 -4.421 -3.708 1.00 0.00 C ATOM 675 CD LYS A 48 -2.356 -5.308 -3.207 1.00 0.00 C ATOM 676 CE LYS A 48 -2.822 -6.218 -2.080 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.346 -7.617 -2.265 1.00 0.00 N ATOM 0 H LYS A 48 -4.307 -1.220 -4.139 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.774 -3.420 -3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.986 -2.418 -3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.392 -3.461 -1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.411 -4.993 -3.740 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.271 -4.102 -4.728 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.974 -5.912 -4.030 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.531 -4.687 -2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.457 -5.833 -1.128 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.911 -6.208 -2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.684 -8.206 -1.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.715 -7.993 -3.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.306 -7.630 -2.286 1.00 0.00 H new ATOM 691 N HIS A 49 -5.309 -1.025 -1.039 1.00 0.00 N ATOM 692 CA HIS A 49 -5.669 -0.548 0.291 1.00 0.00 C ATOM 693 C HIS A 49 -7.066 0.065 0.289 1.00 0.00 C ATOM 694 O HIS A 49 -7.835 -0.114 1.234 1.00 0.00 O ATOM 695 CB HIS A 49 -4.649 0.481 0.780 1.00 0.00 C ATOM 696 CG HIS A 49 -5.076 1.206 2.018 1.00 0.00 C ATOM 697 ND1 HIS A 49 -5.009 0.649 3.278 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.575 2.453 2.186 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.452 1.521 4.167 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.801 2.624 3.530 1.00 0.00 N ATOM 0 H HIS A 49 -4.893 -0.316 -1.643 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.667 -1.402 0.969 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.701 -0.022 0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.469 1.207 -0.013 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.761 3.179 1.408 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.517 1.359 5.233 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.177 3.466 3.965 1.00 0.00 H new ATOM 708 N LEU A 50 -7.387 0.789 -0.777 1.00 0.00 N ATOM 709 CA LEU A 50 -8.692 1.430 -0.902 1.00 0.00 C ATOM 710 C LEU A 50 -9.812 0.396 -0.868 1.00 0.00 C ATOM 711 O LEU A 50 -10.733 0.489 -0.056 1.00 0.00 O ATOM 712 CB LEU A 50 -8.765 2.235 -2.201 1.00 0.00 C ATOM 713 CG LEU A 50 -7.842 3.451 -2.289 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.099 4.224 -3.573 1.00 0.00 C ATOM 715 CD2 LEU A 50 -8.028 4.351 -1.076 1.00 0.00 C ATOM 0 H LEU A 50 -6.762 0.947 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.820 2.105 -0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.535 1.568 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.792 2.573 -2.339 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.810 3.100 -2.301 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.433 5.086 -3.618 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.914 3.577 -4.430 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.134 4.564 -3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.363 5.211 -1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.062 4.694 -1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.793 3.793 -0.170 1.00 0.00 H new ATOM 727 N LEU A 51 -9.726 -0.591 -1.754 1.00 0.00 N ATOM 728 CA LEU A 51 -10.732 -1.645 -1.824 1.00 0.00 C ATOM 729 C LEU A 51 -10.748 -2.469 -0.540 1.00 0.00 C ATOM 730 O LEU A 51 -11.694 -3.212 -0.281 1.00 0.00 O ATOM 731 CB LEU A 51 -10.462 -2.555 -3.024 1.00 0.00 C ATOM 732 CG LEU A 51 -9.808 -3.902 -2.711 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.756 -4.772 -3.957 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.411 -3.697 -2.143 1.00 0.00 C ATOM 0 H LEU A 51 -8.971 -0.683 -2.433 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.708 -1.175 -1.944 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.408 -2.742 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.824 -2.018 -3.726 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.412 -4.412 -1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.288 -5.726 -3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.768 -4.947 -4.321 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.175 -4.268 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.961 -4.666 -1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.797 -3.166 -2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.474 -3.112 -1.225 1.00 0.00 H new ATOM 746 N GLN A 52 -9.696 -2.329 0.259 1.00 0.00 N ATOM 747 CA GLN A 52 -9.591 -3.059 1.517 1.00 0.00 C ATOM 748 C GLN A 52 -10.189 -2.254 2.666 1.00 0.00 C ATOM 749 O GLN A 52 -10.608 -2.815 3.679 1.00 0.00 O ATOM 750 CB GLN A 52 -8.128 -3.391 1.818 1.00 0.00 C ATOM 751 CG GLN A 52 -7.694 -4.753 1.301 1.00 0.00 C ATOM 752 CD GLN A 52 -7.697 -5.815 2.382 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.704 -6.490 2.602 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.569 -5.971 3.064 1.00 0.00 N ATOM 0 H GLN A 52 -8.905 -1.717 0.058 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.154 -3.987 1.417 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.492 -2.624 1.376 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.970 -3.354 2.896 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.359 -5.060 0.494 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.693 -4.674 0.877 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.758 -5.390 2.849 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.513 -6.672 3.803 1.00 0.00 H new ATOM 763 N VAL A 53 -10.225 -0.935 2.502 1.00 0.00 N ATOM 764 CA VAL A 53 -10.773 -0.053 3.525 1.00 0.00 C ATOM 765 C VAL A 53 -12.294 0.004 3.445 1.00 0.00 C ATOM 766 O VAL A 53 -12.968 0.309 4.429 1.00 0.00 O ATOM 767 CB VAL A 53 -10.209 1.375 3.394 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.861 2.301 4.409 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.697 1.368 3.561 1.00 0.00 C ATOM 0 H VAL A 53 -9.881 -0.454 1.671 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.479 -0.466 4.490 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.440 1.748 2.396 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.450 3.305 4.302 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.937 2.329 4.238 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.663 1.934 5.416 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.316 2.385 3.465 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.441 0.976 4.545 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.249 0.739 2.792 1.00 0.00 H new