USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=11 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= -0.888 USER MOD Set 1.2: A 25 CYS SG : rot 152:sc= 0.658 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.453 USER MOD Set 1.4: A 42 SER OG : rot 180:sc= 0 USER MOD Set 1.5: A 45 CYS SG : rot 153:sc= 0.591 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= -0.234 USER MOD Single : A 35 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.088) USER MOD Single : A 36 THR OG1 : rot 150:sc= 0.0347 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 HE2:sc= -2 K(o=-2,f=-4.8) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.561 9.375 9.176 1.00 0.00 N ATOM 238 CA GLY A 18 9.838 10.620 8.992 1.00 0.00 C ATOM 239 C GLY A 18 9.036 10.640 7.706 1.00 0.00 C ATOM 240 O GLY A 18 8.038 11.351 7.602 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.167 10.775 9.837 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.545 11.450 8.989 1.00 0.00 H new ATOM 244 N GLU A 19 9.475 9.858 6.725 1.00 0.00 N ATOM 245 CA GLU A 19 8.791 9.792 5.438 1.00 0.00 C ATOM 246 C GLU A 19 7.708 8.716 5.453 1.00 0.00 C ATOM 247 O GLU A 19 7.705 7.814 6.290 1.00 0.00 O ATOM 248 CB GLU A 19 9.793 9.507 4.317 1.00 0.00 C ATOM 249 CG GLU A 19 10.411 10.760 3.722 1.00 0.00 C ATOM 250 CD GLU A 19 9.371 11.749 3.234 1.00 0.00 C ATOM 251 OE1 GLU A 19 8.946 12.608 4.035 1.00 0.00 O ATOM 252 OE2 GLU A 19 8.982 11.665 2.050 1.00 0.00 O ATOM 0 H GLU A 19 10.300 9.262 6.796 1.00 0.00 H new ATOM 0 HA GLU A 19 8.318 10.757 5.256 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.587 8.869 4.704 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.292 8.948 3.526 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.041 11.241 4.471 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.060 10.481 2.891 1.00 0.00 H new ATOM 259 N PRO A 20 6.765 8.814 4.504 1.00 0.00 N ATOM 260 CA PRO A 20 5.659 7.859 4.386 1.00 0.00 C ATOM 261 C PRO A 20 6.127 6.485 3.917 1.00 0.00 C ATOM 262 O PRO A 20 7.092 6.373 3.161 1.00 0.00 O ATOM 263 CB PRO A 20 4.748 8.500 3.336 1.00 0.00 C ATOM 264 CG PRO A 20 5.652 9.363 2.525 1.00 0.00 C ATOM 265 CD PRO A 20 6.706 9.864 3.473 1.00 0.00 C ATOM 0 HA PRO A 20 5.170 7.681 5.344 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.263 7.744 2.718 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.956 9.085 3.803 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.099 8.799 1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.103 10.192 2.078 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.667 9.992 2.974 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.437 10.831 3.899 1.00 0.00 H new ATOM 273 N ILE A 21 5.437 5.444 4.371 1.00 0.00 N ATOM 274 CA ILE A 21 5.782 4.078 3.996 1.00 0.00 C ATOM 275 C ILE A 21 4.547 3.302 3.551 1.00 0.00 C ATOM 276 O ILE A 21 3.450 3.508 4.071 1.00 0.00 O ATOM 277 CB ILE A 21 6.454 3.328 5.161 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.724 4.058 5.602 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.773 1.897 4.755 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.081 3.827 7.054 1.00 0.00 C ATOM 0 H ILE A 21 4.636 5.520 4.998 1.00 0.00 H new ATOM 0 HA ILE A 21 6.484 4.146 3.165 1.00 0.00 H new ATOM 0 HB ILE A 21 5.763 3.301 6.003 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.555 3.734 4.976 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.596 5.127 5.434 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.248 1.379 5.589 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.851 1.381 4.485 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.449 1.903 3.900 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.992 4.375 7.296 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.267 4.177 7.689 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.242 2.762 7.224 1.00 0.00 H new ATOM 292 N CYS A 22 4.734 2.408 2.586 1.00 0.00 N ATOM 293 CA CYS A 22 3.636 1.599 2.070 1.00 0.00 C ATOM 294 C CYS A 22 2.861 0.944 3.210 1.00 0.00 C ATOM 295 O CYS A 22 3.446 0.488 4.193 1.00 0.00 O ATOM 296 CB CYS A 22 4.170 0.525 1.119 1.00 0.00 C ATOM 297 SG CYS A 22 3.029 0.100 -0.236 1.00 0.00 S ATOM 0 H CYS A 22 5.636 2.225 2.145 1.00 0.00 H new ATOM 0 HA CYS A 22 2.959 2.256 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.112 0.868 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.389 -0.376 1.692 1.00 0.00 H new ATOM 0 HG CYS A 22 3.349 -1.062 -0.724 1.00 0.00 H new ATOM 302 N VAL A 23 1.540 0.901 3.071 1.00 0.00 N ATOM 303 CA VAL A 23 0.683 0.301 4.088 1.00 0.00 C ATOM 304 C VAL A 23 0.403 -1.164 3.775 1.00 0.00 C ATOM 305 O VAL A 23 -0.260 -1.859 4.546 1.00 0.00 O ATOM 306 CB VAL A 23 -0.655 1.054 4.210 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.440 2.431 4.819 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.330 1.163 2.851 1.00 0.00 C ATOM 0 H VAL A 23 1.039 1.274 2.264 1.00 0.00 H new ATOM 0 HA VAL A 23 1.218 0.371 5.035 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.311 0.489 4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.397 2.948 4.897 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.002 2.326 5.812 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.233 3.008 4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.274 1.698 2.955 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.680 1.705 2.164 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.520 0.164 2.458 1.00 0.00 H new ATOM 318 N VAL A 24 0.913 -1.629 2.639 1.00 0.00 N ATOM 319 CA VAL A 24 0.719 -3.013 2.224 1.00 0.00 C ATOM 320 C VAL A 24 2.053 -3.738 2.087 1.00 0.00 C ATOM 321 O VAL A 24 2.130 -4.956 2.249 1.00 0.00 O ATOM 322 CB VAL A 24 -0.039 -3.097 0.886 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.465 -2.595 1.047 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.694 -2.311 -0.191 1.00 0.00 C ATOM 0 H VAL A 24 1.464 -1.067 1.990 1.00 0.00 H new ATOM 0 HA VAL A 24 0.125 -3.496 3.000 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.081 -4.141 0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.984 -2.662 0.091 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.984 -3.205 1.786 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.450 -1.557 1.380 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.145 -2.381 -1.130 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.769 -1.266 0.109 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.694 -2.723 -0.324 1.00 0.00 H new ATOM 334 N CYS A 25 3.103 -2.981 1.787 1.00 0.00 N ATOM 335 CA CYS A 25 4.436 -3.550 1.627 1.00 0.00 C ATOM 336 C CYS A 25 5.250 -3.395 2.908 1.00 0.00 C ATOM 337 O CYS A 25 5.389 -4.337 3.687 1.00 0.00 O ATOM 338 CB CYS A 25 5.164 -2.877 0.462 1.00 0.00 C ATOM 339 SG CYS A 25 4.387 -3.156 -1.162 1.00 0.00 S ATOM 0 H CYS A 25 3.057 -1.971 1.650 1.00 0.00 H new ATOM 0 HA CYS A 25 4.327 -4.613 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.213 -1.804 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.190 -3.243 0.429 1.00 0.00 H new ATOM 0 HG CYS A 25 4.653 -2.155 -1.948 1.00 0.00 H new ATOM 344 N GLY A 26 5.787 -2.197 3.120 1.00 0.00 N ATOM 345 CA GLY A 26 6.581 -1.940 4.308 1.00 0.00 C ATOM 346 C GLY A 26 7.972 -1.435 3.978 1.00 0.00 C ATOM 347 O GLY A 26 8.967 -1.979 4.456 1.00 0.00 O ATOM 0 H GLY A 26 5.687 -1.400 2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.070 -1.206 4.931 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.660 -2.856 4.894 1.00 0.00 H new ATOM 351 N ARG A 27 8.042 -0.392 3.156 1.00 0.00 N ATOM 352 CA ARG A 27 9.321 0.184 2.760 1.00 0.00 C ATOM 353 C ARG A 27 9.224 1.703 2.656 1.00 0.00 C ATOM 354 O ARG A 27 9.732 2.427 3.512 1.00 0.00 O ATOM 355 CB ARG A 27 9.775 -0.401 1.421 1.00 0.00 C ATOM 356 CG ARG A 27 9.961 -1.910 1.448 1.00 0.00 C ATOM 357 CD ARG A 27 11.246 -2.301 2.160 1.00 0.00 C ATOM 358 NE ARG A 27 12.267 -2.771 1.228 1.00 0.00 N ATOM 359 CZ ARG A 27 13.470 -3.190 1.605 1.00 0.00 C ATOM 360 NH1 ARG A 27 13.799 -3.199 2.889 1.00 0.00 N ATOM 361 NH2 ARG A 27 14.345 -3.603 0.697 1.00 0.00 N ATOM 0 H ARG A 27 7.228 0.071 2.752 1.00 0.00 H new ATOM 0 HA ARG A 27 10.056 -0.065 3.526 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.041 -0.147 0.656 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.715 0.067 1.129 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.111 -2.373 1.949 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.978 -2.294 0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.628 -1.444 2.714 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.033 -3.083 2.889 1.00 0.00 H new ATOM 0 HE ARG A 27 12.044 -2.778 0.233 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.128 -2.884 3.590 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.723 -3.521 3.176 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.094 -3.599 -0.292 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.268 -3.924 0.988 1.00 0.00 H new ATOM 375 N TYR A 28 8.569 2.178 1.603 1.00 0.00 N ATOM 376 CA TYR A 28 8.408 3.611 1.386 1.00 0.00 C ATOM 377 C TYR A 28 7.155 3.900 0.565 1.00 0.00 C ATOM 378 O TYR A 28 6.759 3.105 -0.287 1.00 0.00 O ATOM 379 CB TYR A 28 9.638 4.182 0.678 1.00 0.00 C ATOM 380 CG TYR A 28 9.466 5.615 0.226 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.351 6.646 1.150 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.417 5.937 -1.125 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.192 7.957 0.742 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.261 7.244 -1.542 1.00 0.00 C ATOM 385 CZ TYR A 28 9.148 8.251 -0.605 1.00 0.00 C ATOM 386 OH TYR A 28 8.991 9.554 -1.017 1.00 0.00 O ATOM 0 H TYR A 28 8.141 1.592 0.886 1.00 0.00 H new ATOM 0 HA TYR A 28 8.302 4.091 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.494 4.122 1.350 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.869 3.562 -0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.386 6.419 2.205 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.502 5.152 -1.861 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.103 8.747 1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.228 7.477 -2.596 1.00 0.00 H new ATOM 0 HH TYR A 28 8.981 9.589 -1.996 1.00 0.00 H new ATOM 396 N GLY A 29 6.535 5.047 0.827 1.00 0.00 N ATOM 397 CA GLY A 29 5.333 5.423 0.105 1.00 0.00 C ATOM 398 C GLY A 29 5.540 6.645 -0.767 1.00 0.00 C ATOM 399 O GLY A 29 5.182 7.757 -0.382 1.00 0.00 O ATOM 0 H GLY A 29 6.844 5.722 1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.009 4.588 -0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.532 5.620 0.817 1.00 0.00 H new ATOM 403 N GLU A 30 6.121 6.438 -1.945 1.00 0.00 N ATOM 404 CA GLU A 30 6.376 7.534 -2.873 1.00 0.00 C ATOM 405 C GLU A 30 5.070 8.185 -3.319 1.00 0.00 C ATOM 406 O GLU A 30 5.059 9.328 -3.775 1.00 0.00 O ATOM 407 CB GLU A 30 7.150 7.029 -4.093 1.00 0.00 C ATOM 408 CG GLU A 30 7.695 8.142 -4.971 1.00 0.00 C ATOM 409 CD GLU A 30 8.303 7.623 -6.260 1.00 0.00 C ATOM 410 OE1 GLU A 30 7.960 6.492 -6.664 1.00 0.00 O ATOM 411 OE2 GLU A 30 9.122 8.347 -6.864 1.00 0.00 O ATOM 0 H GLU A 30 6.424 5.523 -2.279 1.00 0.00 H new ATOM 0 HA GLU A 30 6.976 8.282 -2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.978 6.406 -3.755 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.496 6.394 -4.690 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.892 8.840 -5.208 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.449 8.701 -4.417 1.00 0.00 H new ATOM 418 N TYR A 31 3.973 7.449 -3.184 1.00 0.00 N ATOM 419 CA TYR A 31 2.662 7.952 -3.576 1.00 0.00 C ATOM 420 C TYR A 31 1.739 8.066 -2.366 1.00 0.00 C ATOM 421 O TYR A 31 1.813 7.262 -1.437 1.00 0.00 O ATOM 422 CB TYR A 31 2.033 7.035 -4.626 1.00 0.00 C ATOM 423 CG TYR A 31 2.820 6.963 -5.915 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.365 8.107 -6.485 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.020 5.750 -6.562 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.083 8.045 -7.663 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.739 5.678 -7.740 1.00 0.00 C ATOM 428 CZ TYR A 31 4.268 6.829 -8.287 1.00 0.00 C ATOM 429 OH TYR A 31 4.985 6.763 -9.460 1.00 0.00 O ATOM 0 H TYR A 31 3.965 6.502 -2.806 1.00 0.00 H new ATOM 0 HA TYR A 31 2.795 8.945 -4.004 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.939 6.032 -4.211 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.024 7.385 -4.845 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.225 9.061 -5.998 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.606 4.847 -6.137 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.498 8.944 -8.094 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.886 4.727 -8.229 1.00 0.00 H new ATOM 0 HH TYR A 31 5.023 5.834 -9.768 1.00 0.00 H new ATOM 439 N ILE A 32 0.870 9.071 -2.386 1.00 0.00 N ATOM 440 CA ILE A 32 -0.069 9.291 -1.293 1.00 0.00 C ATOM 441 C ILE A 32 -1.449 9.668 -1.821 1.00 0.00 C ATOM 442 O ILE A 32 -1.587 10.590 -2.626 1.00 0.00 O ATOM 443 CB ILE A 32 0.424 10.397 -0.342 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.722 9.969 0.345 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.645 10.722 0.691 1.00 0.00 C ATOM 446 CD1 ILE A 32 2.968 10.464 -0.356 1.00 0.00 C ATOM 0 H ILE A 32 0.797 9.746 -3.147 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.137 8.353 -0.742 1.00 0.00 H new ATOM 0 HB ILE A 32 0.623 11.295 -0.926 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.720 10.339 1.370 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.753 8.881 0.399 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.282 11.505 1.356 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.548 11.065 0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.872 9.829 1.273 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.850 10.123 0.186 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.993 10.073 -1.373 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.960 11.554 -0.387 1.00 0.00 H new ATOM 458 N CYS A 33 -2.468 8.950 -1.363 1.00 0.00 N ATOM 459 CA CYS A 33 -3.839 9.209 -1.788 1.00 0.00 C ATOM 460 C CYS A 33 -4.343 10.532 -1.220 1.00 0.00 C ATOM 461 O CYS A 33 -3.598 11.263 -0.569 1.00 0.00 O ATOM 462 CB CYS A 33 -4.756 8.068 -1.347 1.00 0.00 C ATOM 463 SG CYS A 33 -5.937 7.539 -2.610 1.00 0.00 S ATOM 0 H CYS A 33 -2.371 8.184 -0.697 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.850 9.274 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.143 7.214 -1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.306 8.381 -0.459 1.00 0.00 H new ATOM 0 HG CYS A 33 -7.085 7.289 -2.053 1.00 0.00 H new ATOM 469 N ASP A 34 -5.612 10.833 -1.474 1.00 0.00 N ATOM 470 CA ASP A 34 -6.216 12.068 -0.988 1.00 0.00 C ATOM 471 C ASP A 34 -7.274 11.776 0.072 1.00 0.00 C ATOM 472 O ASP A 34 -7.186 12.258 1.201 1.00 0.00 O ATOM 473 CB ASP A 34 -6.840 12.845 -2.148 1.00 0.00 C ATOM 474 CG ASP A 34 -6.137 14.163 -2.407 1.00 0.00 C ATOM 475 OD1 ASP A 34 -6.135 15.023 -1.500 1.00 0.00 O ATOM 476 OD2 ASP A 34 -5.588 14.335 -3.515 1.00 0.00 O ATOM 0 H ASP A 34 -6.242 10.239 -2.013 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.431 12.674 -0.535 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.805 12.235 -3.050 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.891 13.034 -1.931 1.00 0.00 H new ATOM 481 N LYS A 35 -8.274 10.984 -0.300 1.00 0.00 N ATOM 482 CA LYS A 35 -9.349 10.627 0.617 1.00 0.00 C ATOM 483 C LYS A 35 -8.795 9.954 1.869 1.00 0.00 C ATOM 484 O LYS A 35 -9.084 10.371 2.991 1.00 0.00 O ATOM 485 CB LYS A 35 -10.349 9.697 -0.074 1.00 0.00 C ATOM 486 CG LYS A 35 -11.145 10.372 -1.177 1.00 0.00 C ATOM 487 CD LYS A 35 -11.703 9.359 -2.163 1.00 0.00 C ATOM 488 CE LYS A 35 -12.647 10.013 -3.160 1.00 0.00 C ATOM 489 NZ LYS A 35 -13.935 10.410 -2.526 1.00 0.00 N ATOM 0 H LYS A 35 -8.362 10.577 -1.231 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.859 11.544 0.913 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.812 8.847 -0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -11.039 9.302 0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.963 10.943 -0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.508 11.082 -1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.883 8.880 -2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.231 8.575 -1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.168 10.892 -3.591 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.844 9.323 -3.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.617 10.678 -3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.313 9.611 -1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.775 11.219 -1.892 1.00 0.00 H new ATOM 503 N THR A 36 -7.995 8.911 1.670 1.00 0.00 N ATOM 504 CA THR A 36 -7.400 8.181 2.783 1.00 0.00 C ATOM 505 C THR A 36 -6.070 8.799 3.197 1.00 0.00 C ATOM 506 O THR A 36 -5.638 8.657 4.341 1.00 0.00 O ATOM 507 CB THR A 36 -7.177 6.699 2.427 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.891 6.568 1.030 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.401 5.867 2.779 1.00 0.00 C ATOM 0 H THR A 36 -7.744 8.553 0.748 1.00 0.00 H new ATOM 0 HA THR A 36 -8.101 8.245 3.615 1.00 0.00 H new ATOM 0 HB THR A 36 -6.330 6.333 3.007 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.308 5.793 0.887 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.219 4.824 2.518 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.599 5.945 3.848 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.263 6.235 2.223 1.00 0.00 H new ATOM 517 N ASP A 37 -5.424 9.484 2.260 1.00 0.00 N ATOM 518 CA ASP A 37 -4.142 10.126 2.528 1.00 0.00 C ATOM 519 C ASP A 37 -3.092 9.094 2.927 1.00 0.00 C ATOM 520 O ASP A 37 -2.067 9.435 3.516 1.00 0.00 O ATOM 521 CB ASP A 37 -4.293 11.172 3.633 1.00 0.00 C ATOM 522 CG ASP A 37 -5.506 12.058 3.430 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.624 11.622 3.774 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.336 13.189 2.928 1.00 0.00 O ATOM 0 H ASP A 37 -5.767 9.609 1.308 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.812 10.620 1.614 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.371 10.669 4.597 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.396 11.791 3.668 1.00 0.00 H new ATOM 529 N GLU A 38 -3.355 7.832 2.601 1.00 0.00 N ATOM 530 CA GLU A 38 -2.432 6.751 2.927 1.00 0.00 C ATOM 531 C GLU A 38 -1.116 6.913 2.172 1.00 0.00 C ATOM 532 O GLU A 38 -0.862 7.952 1.561 1.00 0.00 O ATOM 533 CB GLU A 38 -3.060 5.396 2.594 1.00 0.00 C ATOM 534 CG GLU A 38 -3.018 4.406 3.746 1.00 0.00 C ATOM 535 CD GLU A 38 -3.973 4.772 4.865 1.00 0.00 C ATOM 536 OE1 GLU A 38 -4.529 5.890 4.828 1.00 0.00 O ATOM 537 OE2 GLU A 38 -4.165 3.941 5.778 1.00 0.00 O ATOM 0 H GLU A 38 -4.199 7.533 2.112 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.225 6.795 3.996 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.097 5.549 2.295 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.542 4.966 1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.264 3.411 3.374 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.003 4.357 4.141 1.00 0.00 H new ATOM 544 N ASP A 39 -0.282 5.880 2.220 1.00 0.00 N ATOM 545 CA ASP A 39 1.008 5.906 1.541 1.00 0.00 C ATOM 546 C ASP A 39 1.266 4.590 0.814 1.00 0.00 C ATOM 547 O ASP A 39 1.060 3.511 1.369 1.00 0.00 O ATOM 548 CB ASP A 39 2.131 6.178 2.543 1.00 0.00 C ATOM 549 CG ASP A 39 1.856 7.396 3.404 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.793 8.513 2.849 1.00 0.00 O ATOM 551 OD2 ASP A 39 1.703 7.231 4.632 1.00 0.00 O ATOM 0 H ASP A 39 -0.476 5.014 2.722 1.00 0.00 H new ATOM 0 HA ASP A 39 0.987 6.709 0.805 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.262 5.306 3.184 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.068 6.321 2.004 1.00 0.00 H new ATOM 556 N VAL A 40 1.717 4.687 -0.433 1.00 0.00 N ATOM 557 CA VAL A 40 2.004 3.505 -1.237 1.00 0.00 C ATOM 558 C VAL A 40 3.236 3.718 -2.108 1.00 0.00 C ATOM 559 O VAL A 40 3.656 4.852 -2.342 1.00 0.00 O ATOM 560 CB VAL A 40 0.809 3.135 -2.136 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.293 2.480 -1.318 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.287 4.367 -2.860 1.00 0.00 C ATOM 0 H VAL A 40 1.891 5.572 -0.908 1.00 0.00 H new ATOM 0 HA VAL A 40 2.193 2.687 -0.542 1.00 0.00 H new ATOM 0 HB VAL A 40 1.147 2.418 -2.884 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.128 2.226 -1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.091 1.573 -0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.633 3.171 -0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.557 4.088 -3.491 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.036 5.109 -2.130 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.079 4.788 -3.479 1.00 0.00 H new ATOM 572 N CYS A 41 3.812 2.621 -2.588 1.00 0.00 N ATOM 573 CA CYS A 41 4.997 2.686 -3.435 1.00 0.00 C ATOM 574 C CYS A 41 4.615 2.615 -4.910 1.00 0.00 C ATOM 575 O CYS A 41 5.212 3.289 -5.750 1.00 0.00 O ATOM 576 CB CYS A 41 5.959 1.547 -3.090 1.00 0.00 C ATOM 577 SG CYS A 41 5.271 -0.117 -3.367 1.00 0.00 S ATOM 0 H CYS A 41 3.477 1.675 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 41 5.493 3.639 -3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.865 1.658 -3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.252 1.638 -2.044 1.00 0.00 H new ATOM 0 HG CYS A 41 6.158 -1.012 -3.049 1.00 0.00 H new ATOM 582 N SER A 42 3.617 1.793 -5.219 1.00 0.00 N ATOM 583 CA SER A 42 3.158 1.631 -6.594 1.00 0.00 C ATOM 584 C SER A 42 1.677 1.978 -6.716 1.00 0.00 C ATOM 585 O SER A 42 1.054 2.439 -5.759 1.00 0.00 O ATOM 586 CB SER A 42 3.398 0.196 -7.068 1.00 0.00 C ATOM 587 OG SER A 42 4.781 -0.110 -7.088 1.00 0.00 O ATOM 0 H SER A 42 3.111 1.229 -4.536 1.00 0.00 H new ATOM 0 HA SER A 42 3.727 2.314 -7.224 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.878 -0.500 -6.409 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.979 0.064 -8.066 1.00 0.00 H new ATOM 0 HG SER A 42 4.907 -1.033 -7.393 1.00 0.00 H new ATOM 593 N LEU A 43 1.119 1.753 -7.901 1.00 0.00 N ATOM 594 CA LEU A 43 -0.289 2.041 -8.151 1.00 0.00 C ATOM 595 C LEU A 43 -1.173 0.898 -7.664 1.00 0.00 C ATOM 596 O LEU A 43 -2.295 1.119 -7.209 1.00 0.00 O ATOM 597 CB LEU A 43 -0.523 2.284 -9.643 1.00 0.00 C ATOM 598 CG LEU A 43 -0.389 3.731 -10.117 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.626 3.826 -11.616 1.00 0.00 C ATOM 600 CD2 LEU A 43 -1.358 4.631 -9.364 1.00 0.00 C ATOM 0 H LEU A 43 1.620 1.372 -8.704 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.555 2.942 -7.597 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.182 1.672 -10.205 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.523 1.931 -9.896 1.00 0.00 H new ATOM 0 HG LEU A 43 0.626 4.069 -9.908 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.526 4.863 -11.935 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.108 3.213 -12.140 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.629 3.469 -11.849 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.249 5.657 -9.714 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.380 4.294 -9.541 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.141 4.587 -8.297 1.00 0.00 H new ATOM 612 N GLU A 44 -0.659 -0.324 -7.763 1.00 0.00 N ATOM 613 CA GLU A 44 -1.403 -1.502 -7.332 1.00 0.00 C ATOM 614 C GLU A 44 -1.655 -1.465 -5.827 1.00 0.00 C ATOM 615 O GLU A 44 -2.705 -1.899 -5.351 1.00 0.00 O ATOM 616 CB GLU A 44 -0.642 -2.777 -7.701 1.00 0.00 C ATOM 617 CG GLU A 44 -1.315 -4.050 -7.215 1.00 0.00 C ATOM 618 CD GLU A 44 -0.601 -5.302 -7.684 1.00 0.00 C ATOM 619 OE1 GLU A 44 -0.768 -5.676 -8.864 1.00 0.00 O ATOM 620 OE2 GLU A 44 0.127 -5.909 -6.870 1.00 0.00 O ATOM 0 H GLU A 44 0.268 -0.524 -8.137 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.365 -1.500 -7.845 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.533 -2.824 -8.785 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.363 -2.724 -7.282 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.352 -4.044 -6.126 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.346 -4.070 -7.569 1.00 0.00 H new ATOM 627 N CYS A 45 -0.685 -0.945 -5.083 1.00 0.00 N ATOM 628 CA CYS A 45 -0.799 -0.852 -3.633 1.00 0.00 C ATOM 629 C CYS A 45 -1.895 0.134 -3.235 1.00 0.00 C ATOM 630 O CYS A 45 -2.592 -0.064 -2.240 1.00 0.00 O ATOM 631 CB CYS A 45 0.536 -0.421 -3.022 1.00 0.00 C ATOM 632 SG CYS A 45 1.904 -1.584 -3.329 1.00 0.00 S ATOM 0 H CYS A 45 0.190 -0.581 -5.461 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.065 -1.838 -3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.808 0.556 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.409 -0.302 -1.946 1.00 0.00 H new ATOM 0 HG CYS A 45 3.033 -0.939 -3.318 1.00 0.00 H new ATOM 637 N LYS A 46 -2.041 1.195 -4.021 1.00 0.00 N ATOM 638 CA LYS A 46 -3.051 2.212 -3.754 1.00 0.00 C ATOM 639 C LYS A 46 -4.442 1.590 -3.677 1.00 0.00 C ATOM 640 O LYS A 46 -5.074 1.588 -2.622 1.00 0.00 O ATOM 641 CB LYS A 46 -3.022 3.288 -4.841 1.00 0.00 C ATOM 642 CG LYS A 46 -4.219 4.221 -4.806 1.00 0.00 C ATOM 643 CD LYS A 46 -3.897 5.567 -5.435 1.00 0.00 C ATOM 644 CE LYS A 46 -4.920 5.947 -6.494 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.342 6.854 -7.523 1.00 0.00 N ATOM 0 H LYS A 46 -1.472 1.373 -4.849 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.823 2.671 -2.792 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.111 3.876 -4.734 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.977 2.805 -5.817 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.054 3.762 -5.335 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.537 4.368 -3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.871 6.334 -4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.904 5.532 -5.883 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.296 5.045 -6.976 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.772 6.433 -6.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.071 7.090 -8.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.006 7.726 -7.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.545 6.381 -7.995 1.00 0.00 H new ATOM 659 N ALA A 47 -4.911 1.061 -4.802 1.00 0.00 N ATOM 660 CA ALA A 47 -6.225 0.432 -4.861 1.00 0.00 C ATOM 661 C ALA A 47 -6.303 -0.766 -3.921 1.00 0.00 C ATOM 662 O ALA A 47 -7.369 -1.088 -3.396 1.00 0.00 O ATOM 663 CB ALA A 47 -6.544 0.008 -6.288 1.00 0.00 C ATOM 0 H ALA A 47 -4.401 1.055 -5.685 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.965 1.163 -4.537 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.528 -0.460 -6.317 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.539 0.883 -6.937 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.793 -0.703 -6.633 1.00 0.00 H new ATOM 669 N LYS A 48 -5.168 -1.424 -3.714 1.00 0.00 N ATOM 670 CA LYS A 48 -5.106 -2.587 -2.837 1.00 0.00 C ATOM 671 C LYS A 48 -5.515 -2.218 -1.414 1.00 0.00 C ATOM 672 O LYS A 48 -6.046 -3.048 -0.675 1.00 0.00 O ATOM 673 CB LYS A 48 -3.694 -3.177 -2.836 1.00 0.00 C ATOM 674 CG LYS A 48 -3.527 -4.356 -3.779 1.00 0.00 C ATOM 675 CD LYS A 48 -2.254 -5.131 -3.483 1.00 0.00 C ATOM 676 CE LYS A 48 -2.377 -5.935 -2.198 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.680 -7.368 -2.466 1.00 0.00 N ATOM 0 H LYS A 48 -4.277 -1.171 -4.142 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.805 -3.333 -3.215 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.984 -2.398 -3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.442 -3.494 -1.824 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.387 -5.019 -3.689 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.506 -3.999 -4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.034 -5.802 -4.313 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.416 -4.439 -3.402 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.448 -5.860 -1.633 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.164 -5.508 -1.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.756 -7.881 -1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.579 -7.442 -2.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.917 -7.783 -3.038 1.00 0.00 H new ATOM 691 N HIS A 49 -5.266 -0.968 -1.037 1.00 0.00 N ATOM 692 CA HIS A 49 -5.610 -0.489 0.297 1.00 0.00 C ATOM 693 C HIS A 49 -6.984 0.175 0.298 1.00 0.00 C ATOM 694 O HIS A 49 -7.748 0.043 1.255 1.00 0.00 O ATOM 695 CB HIS A 49 -4.554 0.498 0.795 1.00 0.00 C ATOM 696 CG HIS A 49 -4.960 1.234 2.035 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.901 0.676 3.295 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.431 2.492 2.204 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.320 1.558 4.184 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.647 2.669 3.548 1.00 0.00 N ATOM 0 H HIS A 49 -4.827 -0.269 -1.636 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.640 -1.347 0.968 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.627 -0.042 0.990 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.343 1.220 0.006 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -4.583 -0.270 3.507 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.605 3.221 1.426 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.384 1.398 5.250 1.00 0.00 H new ATOM 708 N LEU A 50 -7.292 0.888 -0.780 1.00 0.00 N ATOM 709 CA LEU A 50 -8.574 1.573 -0.903 1.00 0.00 C ATOM 710 C LEU A 50 -9.728 0.577 -0.879 1.00 0.00 C ATOM 711 O LEU A 50 -10.646 0.693 -0.066 1.00 0.00 O ATOM 712 CB LEU A 50 -8.616 2.389 -2.197 1.00 0.00 C ATOM 713 CG LEU A 50 -7.664 3.583 -2.269 1.00 0.00 C ATOM 714 CD1 LEU A 50 -7.879 4.360 -3.558 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.852 4.489 -1.060 1.00 0.00 C ATOM 0 H LEU A 50 -6.672 1.007 -1.581 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.682 2.246 -0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.394 1.722 -3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.634 2.752 -2.341 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.641 3.208 -2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.193 5.206 -3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.693 3.708 -4.411 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -8.906 4.724 -3.597 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.166 5.334 -1.128 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.878 4.856 -1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.646 3.927 -0.149 1.00 0.00 H new ATOM 727 N LEU A 51 -9.675 -0.404 -1.773 1.00 0.00 N ATOM 728 CA LEU A 51 -10.716 -1.423 -1.854 1.00 0.00 C ATOM 729 C LEU A 51 -10.771 -2.247 -0.571 1.00 0.00 C ATOM 730 O LEU A 51 -11.748 -2.951 -0.317 1.00 0.00 O ATOM 731 CB LEU A 51 -10.467 -2.341 -3.052 1.00 0.00 C ATOM 732 CG LEU A 51 -9.851 -3.704 -2.737 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.817 -4.575 -3.983 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.452 -3.538 -2.162 1.00 0.00 C ATOM 0 H LEU A 51 -8.922 -0.516 -2.452 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.674 -0.919 -1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.416 -2.503 -3.563 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.812 -1.822 -3.752 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.473 -4.198 -1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.375 -5.541 -3.740 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.832 -4.723 -4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.219 -4.086 -4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.030 -4.519 -1.944 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.820 -3.023 -2.886 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.503 -2.953 -1.244 1.00 0.00 H new ATOM 746 N GLN A 52 -9.717 -2.151 0.234 1.00 0.00 N ATOM 747 CA GLN A 52 -9.648 -2.886 1.491 1.00 0.00 C ATOM 748 C GLN A 52 -10.241 -2.069 2.634 1.00 0.00 C ATOM 749 O GLN A 52 -10.697 -2.621 3.635 1.00 0.00 O ATOM 750 CB GLN A 52 -8.198 -3.255 1.810 1.00 0.00 C ATOM 751 CG GLN A 52 -7.788 -4.622 1.286 1.00 0.00 C ATOM 752 CD GLN A 52 -7.818 -5.692 2.359 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.771 -6.466 2.453 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.773 -5.741 3.177 1.00 0.00 N ATOM 0 H GLN A 52 -8.900 -1.572 0.038 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.233 -3.799 1.382 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.538 -2.499 1.385 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.055 -3.232 2.890 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.454 -4.910 0.473 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.783 -4.560 0.868 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.005 -5.080 3.063 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.739 -6.440 3.919 1.00 0.00 H new ATOM 763 N VAL A 53 -10.231 -0.749 2.477 1.00 0.00 N ATOM 764 CA VAL A 53 -10.768 0.146 3.496 1.00 0.00 C ATOM 765 C VAL A 53 -12.281 0.279 3.367 1.00 0.00 C ATOM 766 O VAL A 53 -12.974 0.589 4.337 1.00 0.00 O ATOM 767 CB VAL A 53 -10.131 1.545 3.406 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.765 2.486 4.420 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.627 1.460 3.614 1.00 0.00 C ATOM 0 H VAL A 53 -9.857 -0.276 1.654 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.526 -0.293 4.464 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.315 1.945 2.409 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.303 3.470 4.342 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.833 2.570 4.220 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.614 2.093 5.425 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.193 2.458 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.419 1.039 4.598 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.189 0.822 2.846 1.00 0.00 H new