USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 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 Single : A 19 SER OG : rot 30:sc= 0.0277 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -4.15! C(o=-4.2!,f=-7.3!) USER MOD Single : A 33 LYS NZ :NH3+ -134:sc= -5.37! (180deg=-9.86!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.0346) USER MOD Single : A 42 ASN : amide:sc= -0.061 K(o=-0.061,f=-1.9!) USER MOD Single : A 45 ASN : amide:sc= -0.83 K(o=-0.83,f=-1.6!) USER MOD Single : A 46 ASN : amide:sc= -0.0224 X(o=-0.022,f=0) USER MOD Single : A 48 LYS NZ :NH3+ -115:sc= -1.79 (180deg=-4.37!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.414 USER MOD Single : A 54 LYS NZ :NH3+ -154:sc= -0.705 (180deg=-1.38) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.614 4.270 -4.341 1.00 0.49 N ATOM 274 CA SER A 19 4.788 3.075 -4.679 1.00 0.33 C ATOM 275 C SER A 19 4.036 2.590 -3.438 1.00 0.29 C ATOM 276 O SER A 19 2.887 2.198 -3.513 1.00 0.28 O ATOM 277 CB SER A 19 5.701 1.958 -5.183 1.00 0.41 C ATOM 278 OG SER A 19 6.264 2.339 -6.431 1.00 0.80 O ATOM 0 HA SER A 19 4.068 3.344 -5.452 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.492 1.764 -4.458 1.00 0.41 H new ATOM 0 HB3 SER A 19 5.136 1.033 -5.293 1.00 0.41 H new ATOM 0 HG SER A 19 6.353 3.314 -6.466 1.00 0.80 H new ATOM 284 N LEU A 20 4.671 2.608 -2.300 1.00 0.31 N ATOM 285 CA LEU A 20 3.984 2.143 -1.063 1.00 0.32 C ATOM 286 C LEU A 20 2.749 3.019 -0.828 1.00 0.25 C ATOM 287 O LEU A 20 1.646 2.534 -0.675 1.00 0.23 O ATOM 288 CB LEU A 20 4.966 2.272 0.117 1.00 0.41 C ATOM 289 CG LEU A 20 4.534 1.403 1.315 1.00 0.45 C ATOM 290 CD1 LEU A 20 3.135 1.810 1.794 1.00 0.99 C ATOM 291 CD2 LEU A 20 4.547 -0.093 0.934 1.00 1.09 C ATOM 0 H LEU A 20 5.633 2.923 -2.173 1.00 0.31 H new ATOM 0 HA LEU A 20 3.670 1.104 -1.158 1.00 0.32 H new ATOM 0 HB2 LEU A 20 5.964 1.976 -0.206 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.027 3.315 0.427 1.00 0.41 H new ATOM 0 HG LEU A 20 5.245 1.563 2.126 1.00 0.45 H new ATOM 0 HD11 LEU A 20 2.845 1.187 2.640 1.00 0.99 H new ATOM 0 HD12 LEU A 20 3.145 2.856 2.100 1.00 0.99 H new ATOM 0 HD13 LEU A 20 2.419 1.676 0.983 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.239 -0.690 1.793 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.857 -0.264 0.107 1.00 1.09 H new ATOM 0 HD23 LEU A 20 5.554 -0.383 0.633 1.00 1.09 H new ATOM 303 N ALA A 21 2.930 4.311 -0.815 1.00 0.24 N ATOM 304 CA ALA A 21 1.778 5.226 -0.601 1.00 0.22 C ATOM 305 C ALA A 21 0.797 5.107 -1.767 1.00 0.18 C ATOM 306 O ALA A 21 -0.404 5.160 -1.589 1.00 0.19 O ATOM 307 CB ALA A 21 2.284 6.668 -0.509 1.00 0.27 C ATOM 0 H ALA A 21 3.831 4.772 -0.944 1.00 0.24 H new ATOM 0 HA ALA A 21 1.271 4.954 0.325 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.440 7.340 -0.352 1.00 0.27 H new ATOM 0 HB2 ALA A 21 2.979 6.757 0.326 1.00 0.27 H new ATOM 0 HB3 ALA A 21 2.793 6.935 -1.435 1.00 0.27 H new ATOM 313 N GLU A 22 1.299 4.963 -2.963 1.00 0.18 N ATOM 314 CA GLU A 22 0.395 4.856 -4.141 1.00 0.19 C ATOM 315 C GLU A 22 -0.523 3.641 -3.985 1.00 0.18 C ATOM 316 O GLU A 22 -1.691 3.690 -4.312 1.00 0.21 O ATOM 317 CB GLU A 22 1.226 4.708 -5.418 1.00 0.24 C ATOM 318 CG GLU A 22 0.303 4.777 -6.636 1.00 0.50 C ATOM 319 CD GLU A 22 1.128 4.637 -7.915 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.344 4.649 -7.817 1.00 1.27 O ATOM 321 OE2 GLU A 22 0.530 4.519 -8.972 1.00 1.15 O ATOM 0 H GLU A 22 2.296 4.915 -3.174 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.212 5.759 -4.206 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.976 5.498 -5.471 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.763 3.759 -5.408 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.443 3.984 -6.584 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.237 5.724 -6.642 1.00 0.50 H new ATOM 328 N ALA A 23 -0.006 2.550 -3.493 1.00 0.18 N ATOM 329 CA ALA A 23 -0.857 1.339 -3.328 1.00 0.19 C ATOM 330 C ALA A 23 -2.024 1.664 -2.395 1.00 0.15 C ATOM 331 O ALA A 23 -3.162 1.347 -2.679 1.00 0.16 O ATOM 332 CB ALA A 23 -0.025 0.207 -2.725 1.00 0.23 C ATOM 0 H ALA A 23 0.965 2.444 -3.199 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.240 1.029 -4.300 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.649 -0.679 -2.605 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.809 -0.024 -3.387 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.358 0.516 -1.752 1.00 0.23 H new ATOM 338 N LYS A 24 -1.761 2.304 -1.287 1.00 0.15 N ATOM 339 CA LYS A 24 -2.872 2.649 -0.357 1.00 0.18 C ATOM 340 C LYS A 24 -3.754 3.720 -1.003 1.00 0.19 C ATOM 341 O LYS A 24 -4.964 3.685 -0.895 1.00 0.26 O ATOM 342 CB LYS A 24 -2.304 3.191 0.958 1.00 0.22 C ATOM 343 CG LYS A 24 -1.624 2.055 1.733 1.00 0.21 C ATOM 344 CD LYS A 24 -1.232 2.530 3.144 1.00 0.27 C ATOM 345 CE LYS A 24 0.068 3.337 3.089 1.00 0.53 C ATOM 346 NZ LYS A 24 0.446 3.768 4.465 1.00 1.23 N ATOM 0 H LYS A 24 -0.832 2.600 -0.988 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.460 1.754 -0.153 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.587 3.986 0.755 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -3.103 3.627 1.558 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.297 1.200 1.804 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.737 1.719 1.196 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -2.030 3.141 3.565 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.107 1.671 3.803 1.00 0.27 H new ATOM 0 HE2 LYS A 24 0.865 2.733 2.654 1.00 0.53 H new ATOM 0 HE3 LYS A 24 -0.059 4.208 2.446 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.329 4.316 4.427 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 -0.311 4.359 4.864 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.584 2.930 5.066 1.00 1.23 H new ATOM 360 N VAL A 25 -3.162 4.677 -1.670 1.00 0.19 N ATOM 361 CA VAL A 25 -3.982 5.742 -2.312 1.00 0.23 C ATOM 362 C VAL A 25 -4.874 5.114 -3.387 1.00 0.24 C ATOM 363 O VAL A 25 -6.066 5.344 -3.426 1.00 0.27 O ATOM 364 CB VAL A 25 -3.071 6.800 -2.944 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.903 7.754 -3.810 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.371 7.598 -1.839 1.00 0.29 C ATOM 0 H VAL A 25 -2.154 4.765 -1.796 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.604 6.222 -1.557 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.326 6.305 -3.567 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.250 8.504 -4.256 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.400 7.189 -4.599 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.652 8.248 -3.191 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.723 8.351 -2.288 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -3.118 8.088 -1.215 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.773 6.923 -1.226 1.00 0.29 H new ATOM 376 N LEU A 26 -4.310 4.321 -4.262 1.00 0.22 N ATOM 377 CA LEU A 26 -5.146 3.691 -5.323 1.00 0.25 C ATOM 378 C LEU A 26 -6.206 2.797 -4.679 1.00 0.23 C ATOM 379 O LEU A 26 -7.346 2.773 -5.098 1.00 0.28 O ATOM 380 CB LEU A 26 -4.271 2.843 -6.259 1.00 0.26 C ATOM 381 CG LEU A 26 -3.367 3.735 -7.121 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.456 2.838 -7.970 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.220 4.632 -8.044 1.00 0.78 C ATOM 0 H LEU A 26 -3.318 4.085 -4.287 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.628 4.479 -5.901 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.659 2.159 -5.671 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.905 2.232 -6.901 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.767 4.376 -6.475 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.808 3.459 -8.588 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.846 2.216 -7.315 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.067 2.201 -8.610 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.565 5.259 -8.649 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.829 4.007 -8.697 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.869 5.264 -7.438 1.00 0.78 H new ATOM 395 N ALA A 27 -5.844 2.062 -3.665 1.00 0.18 N ATOM 396 CA ALA A 27 -6.842 1.176 -3.005 1.00 0.18 C ATOM 397 C ALA A 27 -7.862 2.032 -2.250 1.00 0.16 C ATOM 398 O ALA A 27 -9.047 1.765 -2.265 1.00 0.19 O ATOM 399 CB ALA A 27 -6.128 0.243 -2.029 1.00 0.20 C ATOM 0 H ALA A 27 -4.905 2.036 -3.267 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.358 0.581 -3.759 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.858 -0.406 -1.546 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.404 -0.366 -2.571 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.611 0.834 -1.273 1.00 0.20 H new ATOM 405 N ASN A 28 -7.411 3.066 -1.595 1.00 0.15 N ATOM 406 CA ASN A 28 -8.349 3.949 -0.844 1.00 0.14 C ATOM 407 C ASN A 28 -9.367 4.544 -1.817 1.00 0.15 C ATOM 408 O ASN A 28 -10.540 4.658 -1.516 1.00 0.18 O ATOM 409 CB ASN A 28 -7.550 5.073 -0.183 1.00 0.15 C ATOM 410 CG ASN A 28 -8.494 5.990 0.592 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.497 6.431 0.068 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.215 6.293 1.831 1.00 0.22 N ATOM 0 H ASN A 28 -6.429 3.339 -1.547 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.873 3.375 -0.080 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.802 4.653 0.490 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.013 5.644 -0.940 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.840 6.901 2.360 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.372 5.922 2.269 1.00 0.22 H new ATOM 419 N ARG A 29 -8.925 4.919 -2.984 1.00 0.18 N ATOM 420 CA ARG A 29 -9.853 5.506 -3.992 1.00 0.22 C ATOM 421 C ARG A 29 -10.943 4.486 -4.338 1.00 0.19 C ATOM 422 O ARG A 29 -12.096 4.828 -4.507 1.00 0.21 O ATOM 423 CB ARG A 29 -9.063 5.866 -5.257 1.00 0.31 C ATOM 424 CG ARG A 29 -8.124 7.058 -4.984 1.00 1.18 C ATOM 425 CD ARG A 29 -8.885 8.388 -5.085 1.00 1.46 C ATOM 426 NE ARG A 29 -9.580 8.477 -6.413 1.00 2.22 N ATOM 427 CZ ARG A 29 -8.919 8.411 -7.538 1.00 2.79 C ATOM 428 NH1 ARG A 29 -7.614 8.456 -7.542 1.00 2.95 N ATOM 429 NH2 ARG A 29 -9.568 8.351 -8.669 1.00 3.73 N ATOM 0 H ARG A 29 -7.954 4.844 -3.286 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.317 6.404 -3.585 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.482 5.005 -5.587 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.751 6.115 -6.065 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.684 6.960 -3.991 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.301 7.050 -5.699 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -9.613 8.463 -4.277 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.194 9.223 -4.969 1.00 1.46 H new ATOM 0 HE ARG A 29 -10.593 8.592 -6.437 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -7.104 8.543 -6.663 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -7.105 8.404 -8.424 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -10.588 8.356 -8.673 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -9.055 8.299 -9.549 1.00 3.73 H new ATOM 443 N GLU A 30 -10.589 3.237 -4.459 1.00 0.21 N ATOM 444 CA GLU A 30 -11.610 2.208 -4.804 1.00 0.28 C ATOM 445 C GLU A 30 -12.699 2.182 -3.727 1.00 0.27 C ATOM 446 O GLU A 30 -13.875 2.223 -4.021 1.00 0.33 O ATOM 447 CB GLU A 30 -10.933 0.833 -4.889 1.00 0.37 C ATOM 448 CG GLU A 30 -11.938 -0.221 -5.365 1.00 0.60 C ATOM 449 CD GLU A 30 -12.371 0.092 -6.799 1.00 0.64 C ATOM 450 OE1 GLU A 30 -11.656 0.822 -7.466 1.00 1.39 O ATOM 451 OE2 GLU A 30 -13.408 -0.403 -7.205 1.00 1.33 O ATOM 0 H GLU A 30 -9.640 2.885 -4.334 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.064 2.451 -5.765 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.088 0.877 -5.576 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.536 0.554 -3.913 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -11.489 -1.213 -5.319 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -12.807 -0.233 -4.707 1.00 0.60 H new ATOM 458 N LEU A 31 -12.315 2.122 -2.483 1.00 0.23 N ATOM 459 CA LEU A 31 -13.323 2.097 -1.379 1.00 0.28 C ATOM 460 C LEU A 31 -14.111 3.395 -1.403 1.00 0.32 C ATOM 461 O LEU A 31 -15.301 3.431 -1.162 1.00 0.43 O ATOM 462 CB LEU A 31 -12.600 1.993 -0.039 1.00 0.26 C ATOM 463 CG LEU A 31 -11.645 0.807 -0.083 1.00 0.25 C ATOM 464 CD1 LEU A 31 -10.906 0.683 1.258 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.430 -0.485 -0.375 1.00 0.33 C ATOM 0 H LEU A 31 -11.342 2.089 -2.179 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.990 1.245 -1.510 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.050 2.912 0.165 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.321 1.867 0.769 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.914 0.964 -0.877 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.224 -0.167 1.221 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.339 1.595 1.447 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.629 0.533 2.060 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.742 -1.330 -0.405 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -13.169 -0.647 0.410 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.936 -0.394 -1.336 1.00 0.33 H new ATOM 477 N ASP A 32 -13.436 4.461 -1.685 1.00 0.28 N ATOM 478 CA ASP A 32 -14.092 5.784 -1.728 1.00 0.35 C ATOM 479 C ASP A 32 -15.194 5.754 -2.789 1.00 0.42 C ATOM 480 O ASP A 32 -16.266 6.294 -2.600 1.00 0.54 O ATOM 481 CB ASP A 32 -13.031 6.818 -2.085 1.00 0.38 C ATOM 482 CG ASP A 32 -13.656 8.214 -2.141 1.00 0.54 C ATOM 483 OD1 ASP A 32 -14.866 8.297 -2.268 1.00 1.12 O ATOM 484 OD2 ASP A 32 -12.910 9.176 -2.055 1.00 1.14 O ATOM 0 H ASP A 32 -12.437 4.472 -1.892 1.00 0.28 H new ATOM 0 HA ASP A 32 -14.541 6.037 -0.768 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.230 6.799 -1.346 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -12.582 6.573 -3.048 1.00 0.38 H new ATOM 489 N LYS A 33 -14.941 5.117 -3.899 1.00 0.38 N ATOM 490 CA LYS A 33 -15.978 5.043 -4.966 1.00 0.46 C ATOM 491 C LYS A 33 -17.224 4.346 -4.411 1.00 0.42 C ATOM 492 O LYS A 33 -18.330 4.830 -4.551 1.00 0.46 O ATOM 493 CB LYS A 33 -15.426 4.230 -6.140 1.00 0.58 C ATOM 494 CG LYS A 33 -16.480 4.144 -7.246 1.00 0.74 C ATOM 495 CD LYS A 33 -15.867 3.506 -8.499 1.00 1.34 C ATOM 496 CE LYS A 33 -15.397 2.078 -8.192 1.00 1.16 C ATOM 497 NZ LYS A 33 -14.035 2.120 -7.585 1.00 1.78 N ATOM 0 H LYS A 33 -14.062 4.645 -4.113 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.239 6.047 -5.300 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.519 4.697 -6.524 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -15.153 3.229 -5.806 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -17.331 3.554 -6.905 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -16.856 5.140 -7.481 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -16.602 3.489 -9.304 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -15.026 4.106 -8.847 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -16.095 1.593 -7.510 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -15.381 1.485 -9.106 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -13.430 1.407 -8.040 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -13.622 3.064 -7.724 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -14.102 1.918 -6.567 1.00 1.78 H new ATOM 511 N TYR A 34 -17.056 3.217 -3.776 1.00 0.36 N ATOM 512 CA TYR A 34 -18.232 2.497 -3.206 1.00 0.37 C ATOM 513 C TYR A 34 -18.870 3.349 -2.105 1.00 0.33 C ATOM 514 O TYR A 34 -20.077 3.424 -1.987 1.00 0.55 O ATOM 515 CB TYR A 34 -17.786 1.145 -2.628 1.00 0.40 C ATOM 516 CG TYR A 34 -17.616 0.147 -3.751 1.00 0.59 C ATOM 517 CD1 TYR A 34 -18.706 -0.623 -4.173 1.00 1.03 C ATOM 518 CD2 TYR A 34 -16.372 -0.003 -4.375 1.00 1.10 C ATOM 519 CE1 TYR A 34 -18.552 -1.541 -5.219 1.00 1.16 C ATOM 520 CE2 TYR A 34 -16.217 -0.921 -5.419 1.00 1.25 C ATOM 521 CZ TYR A 34 -17.308 -1.690 -5.842 1.00 0.99 C ATOM 522 OH TYR A 34 -17.155 -2.594 -6.874 1.00 1.20 O ATOM 0 H TYR A 34 -16.155 2.762 -3.627 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.964 2.321 -3.994 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.848 1.261 -2.086 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.524 0.782 -1.913 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -19.666 -0.509 -3.692 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -15.531 0.591 -4.050 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -19.394 -2.134 -5.545 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -15.256 -1.037 -5.899 1.00 1.25 H new ATOM 0 HH TYR A 34 -16.229 -2.571 -7.195 1.00 1.20 H new ATOM 532 N GLY A 35 -18.070 3.996 -1.296 1.00 0.24 N ATOM 533 CA GLY A 35 -18.629 4.845 -0.200 1.00 0.31 C ATOM 534 C GLY A 35 -18.660 4.050 1.109 1.00 0.31 C ATOM 535 O GLY A 35 -19.341 4.413 2.047 1.00 0.36 O ATOM 0 H GLY A 35 -17.052 3.973 -1.347 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.022 5.742 -0.077 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.635 5.174 -0.460 1.00 0.31 H new ATOM 539 N VAL A 36 -17.927 2.973 1.183 1.00 0.33 N ATOM 540 CA VAL A 36 -17.919 2.168 2.439 1.00 0.38 C ATOM 541 C VAL A 36 -17.475 3.064 3.602 1.00 0.42 C ATOM 542 O VAL A 36 -16.945 4.138 3.401 1.00 0.45 O ATOM 543 CB VAL A 36 -16.963 0.972 2.281 1.00 0.41 C ATOM 544 CG1 VAL A 36 -15.508 1.435 2.388 1.00 0.71 C ATOM 545 CG2 VAL A 36 -17.252 -0.066 3.370 1.00 0.66 C ATOM 0 H VAL A 36 -17.336 2.616 0.432 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.919 1.785 2.645 1.00 0.38 H new ATOM 0 HB VAL A 36 -17.120 0.525 1.299 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -14.844 0.578 2.274 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -15.299 2.162 1.604 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -15.343 1.895 3.362 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -16.574 -0.912 3.256 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.107 0.386 4.351 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -18.282 -0.412 3.279 1.00 0.66 H new ATOM 555 N SER A 37 -17.689 2.636 4.815 1.00 0.55 N ATOM 556 CA SER A 37 -17.281 3.468 5.982 1.00 0.64 C ATOM 557 C SER A 37 -15.791 3.799 5.877 1.00 0.50 C ATOM 558 O SER A 37 -15.015 3.048 5.320 1.00 0.93 O ATOM 559 CB SER A 37 -17.542 2.700 7.277 1.00 0.96 C ATOM 560 OG SER A 37 -18.927 2.396 7.372 1.00 1.56 O ATOM 0 H SER A 37 -18.129 1.746 5.049 1.00 0.55 H new ATOM 0 HA SER A 37 -17.860 4.392 5.987 1.00 0.64 H new ATOM 0 HB2 SER A 37 -16.955 1.782 7.294 1.00 0.96 H new ATOM 0 HB3 SER A 37 -17.229 3.294 8.135 1.00 0.96 H new ATOM 0 HG SER A 37 -19.097 1.902 8.201 1.00 1.56 H new ATOM 566 N ASP A 38 -15.390 4.925 6.400 1.00 0.43 N ATOM 567 CA ASP A 38 -13.956 5.321 6.324 1.00 0.37 C ATOM 568 C ASP A 38 -13.118 4.417 7.228 1.00 0.54 C ATOM 569 O ASP A 38 -11.905 4.492 7.243 1.00 1.41 O ATOM 570 CB ASP A 38 -13.806 6.775 6.776 1.00 0.53 C ATOM 571 CG ASP A 38 -14.166 6.888 8.259 1.00 1.52 C ATOM 572 OD1 ASP A 38 -14.843 6.001 8.753 1.00 2.35 O ATOM 573 OD2 ASP A 38 -13.759 7.859 8.875 1.00 2.16 O ATOM 0 H ASP A 38 -15.997 5.590 6.879 1.00 0.43 H new ATOM 0 HA ASP A 38 -13.609 5.219 5.296 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -12.783 7.114 6.612 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -14.455 7.420 6.183 1.00 0.53 H new ATOM 578 N TYR A 39 -13.751 3.566 7.982 1.00 0.42 N ATOM 579 CA TYR A 39 -12.988 2.661 8.884 1.00 0.33 C ATOM 580 C TYR A 39 -12.038 1.784 8.060 1.00 0.25 C ATOM 581 O TYR A 39 -10.872 1.655 8.375 1.00 0.26 O ATOM 582 CB TYR A 39 -13.970 1.774 9.654 1.00 0.44 C ATOM 583 CG TYR A 39 -13.202 0.761 10.465 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.883 -0.478 9.903 1.00 1.35 C ATOM 585 CD2 TYR A 39 -12.808 1.060 11.775 1.00 1.19 C ATOM 586 CE1 TYR A 39 -12.167 -1.421 10.646 1.00 1.51 C ATOM 587 CE2 TYR A 39 -12.092 0.116 12.520 1.00 1.30 C ATOM 588 CZ TYR A 39 -11.771 -1.126 11.956 1.00 1.02 C ATOM 589 OH TYR A 39 -11.065 -2.056 12.691 1.00 1.27 O ATOM 0 H TYR A 39 -14.765 3.457 8.013 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.403 3.256 9.585 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.592 2.385 10.309 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.640 1.267 8.960 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.190 -0.707 8.893 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -13.056 2.017 12.210 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -11.919 -2.377 10.209 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -11.787 0.345 13.530 1.00 1.30 H new ATOM 0 HH TYR A 39 -10.868 -1.690 13.579 1.00 1.27 H new ATOM 599 N TYR A 40 -12.530 1.168 7.021 1.00 0.25 N ATOM 600 CA TYR A 40 -11.656 0.285 6.194 1.00 0.23 C ATOM 601 C TYR A 40 -10.485 1.086 5.610 1.00 0.19 C ATOM 602 O TYR A 40 -9.368 0.610 5.565 1.00 0.19 O ATOM 603 CB TYR A 40 -12.475 -0.316 5.052 1.00 0.29 C ATOM 604 CG TYR A 40 -13.616 -1.129 5.617 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.405 -2.450 6.027 1.00 0.66 C ATOM 606 CD2 TYR A 40 -14.888 -0.559 5.720 1.00 0.80 C ATOM 607 CE1 TYR A 40 -14.468 -3.202 6.543 1.00 0.76 C ATOM 608 CE2 TYR A 40 -15.952 -1.308 6.234 1.00 0.94 C ATOM 609 CZ TYR A 40 -15.743 -2.631 6.647 1.00 0.70 C ATOM 610 OH TYR A 40 -16.791 -3.370 7.153 1.00 0.93 O ATOM 0 H TYR A 40 -13.498 1.237 6.708 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.261 -0.510 6.827 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -12.863 0.477 4.413 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.840 -0.946 4.429 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.422 -2.890 5.946 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.050 0.461 5.403 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -14.305 -4.221 6.860 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -16.935 -0.867 6.313 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.605 -2.824 7.157 1.00 0.93 H new ATOM 620 N LYS A 41 -10.712 2.300 5.170 1.00 0.18 N ATOM 621 CA LYS A 41 -9.582 3.095 4.610 1.00 0.17 C ATOM 622 C LYS A 41 -8.623 3.435 5.736 1.00 0.16 C ATOM 623 O LYS A 41 -7.419 3.388 5.581 1.00 0.17 O ATOM 624 CB LYS A 41 -10.099 4.389 3.981 1.00 0.22 C ATOM 625 CG LYS A 41 -10.875 4.068 2.703 1.00 0.79 C ATOM 626 CD LYS A 41 -11.374 5.365 2.055 1.00 1.17 C ATOM 627 CE LYS A 41 -12.621 5.881 2.773 1.00 1.68 C ATOM 628 NZ LYS A 41 -13.277 6.922 1.934 1.00 2.14 N ATOM 0 H LYS A 41 -11.619 2.767 5.175 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.077 2.510 3.841 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -10.743 4.915 4.686 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -9.265 5.053 3.754 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.236 3.526 2.006 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -11.719 3.418 2.933 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -10.589 6.121 2.090 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.600 5.189 1.003 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -13.313 5.060 2.960 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -12.350 6.297 3.743 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -13.833 7.557 2.541 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.551 7.471 1.431 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -13.906 6.465 1.243 1.00 2.14 H new ATOM 642 N ASN A 42 -9.150 3.761 6.877 1.00 0.19 N ATOM 643 CA ASN A 42 -8.269 4.086 8.021 1.00 0.21 C ATOM 644 C ASN A 42 -7.432 2.852 8.345 1.00 0.18 C ATOM 645 O ASN A 42 -6.257 2.943 8.639 1.00 0.19 O ATOM 646 CB ASN A 42 -9.114 4.480 9.234 1.00 0.25 C ATOM 647 CG ASN A 42 -9.771 5.838 8.977 1.00 0.32 C ATOM 648 OD1 ASN A 42 -9.324 6.591 8.134 1.00 1.12 O ATOM 649 ND2 ASN A 42 -10.817 6.186 9.674 1.00 1.16 N ATOM 0 H ASN A 42 -10.151 3.816 7.066 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.618 4.923 7.769 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.877 3.724 9.420 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.489 4.529 10.126 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -11.260 7.090 9.512 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -11.192 5.554 10.381 1.00 1.16 H new ATOM 656 N LEU A 43 -8.027 1.695 8.283 1.00 0.16 N ATOM 657 CA LEU A 43 -7.264 0.455 8.574 1.00 0.16 C ATOM 658 C LEU A 43 -6.112 0.328 7.572 1.00 0.14 C ATOM 659 O LEU A 43 -5.010 -0.042 7.925 1.00 0.17 O ATOM 660 CB LEU A 43 -8.202 -0.755 8.469 1.00 0.17 C ATOM 661 CG LEU A 43 -7.438 -2.054 8.766 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.799 -1.997 10.165 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.421 -3.231 8.704 1.00 0.63 C ATOM 0 H LEU A 43 -9.009 1.556 8.043 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.854 0.495 9.583 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.029 -0.644 9.170 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.636 -0.801 7.470 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.647 -2.181 8.027 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.262 -2.926 10.358 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.104 -1.159 10.214 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.578 -1.866 10.916 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -7.890 -4.160 8.913 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.207 -3.088 9.445 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -8.864 -3.283 7.710 1.00 0.63 H new ATOM 675 N ILE A 44 -6.354 0.642 6.324 1.00 0.13 N ATOM 676 CA ILE A 44 -5.263 0.547 5.310 1.00 0.13 C ATOM 677 C ILE A 44 -4.149 1.526 5.680 1.00 0.14 C ATOM 678 O ILE A 44 -2.979 1.206 5.611 1.00 0.15 O ATOM 679 CB ILE A 44 -5.812 0.890 3.919 1.00 0.16 C ATOM 680 CG1 ILE A 44 -6.745 -0.231 3.469 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.656 1.017 2.924 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.491 0.185 2.199 1.00 0.38 C ATOM 0 H ILE A 44 -7.255 0.958 5.966 1.00 0.13 H new ATOM 0 HA ILE A 44 -4.869 -0.469 5.294 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.354 1.835 3.960 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -6.172 -1.139 3.283 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.458 -0.461 4.260 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.050 1.261 1.937 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -3.980 1.808 3.250 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.113 0.073 2.875 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.154 -0.621 1.886 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -8.079 1.081 2.399 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.772 0.392 1.406 1.00 0.38 H new ATOM 694 N ASN A 45 -4.505 2.714 6.077 1.00 0.15 N ATOM 695 CA ASN A 45 -3.470 3.713 6.458 1.00 0.19 C ATOM 696 C ASN A 45 -2.508 3.074 7.460 1.00 0.20 C ATOM 697 O ASN A 45 -1.352 3.440 7.547 1.00 0.28 O ATOM 698 CB ASN A 45 -4.142 4.937 7.087 1.00 0.22 C ATOM 699 CG ASN A 45 -4.908 5.705 6.009 1.00 0.65 C ATOM 700 OD1 ASN A 45 -6.017 6.145 6.232 1.00 1.46 O ATOM 701 ND2 ASN A 45 -4.356 5.886 4.840 1.00 0.94 N ATOM 0 H ASN A 45 -5.469 3.037 6.154 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.918 4.030 5.573 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.822 4.625 7.880 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -3.392 5.582 7.545 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -4.857 6.397 4.113 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.424 5.516 4.653 1.00 0.94 H new ATOM 708 N ASN A 46 -2.978 2.120 8.220 1.00 0.17 N ATOM 709 CA ASN A 46 -2.098 1.448 9.224 1.00 0.22 C ATOM 710 C ASN A 46 -1.550 0.144 8.638 1.00 0.24 C ATOM 711 O ASN A 46 -1.025 -0.691 9.348 1.00 0.27 O ATOM 712 CB ASN A 46 -2.914 1.132 10.480 1.00 0.24 C ATOM 713 CG ASN A 46 -3.455 2.431 11.080 1.00 0.41 C ATOM 714 OD1 ASN A 46 -4.645 2.571 11.281 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.626 3.394 11.378 1.00 1.22 N ATOM 0 H ASN A 46 -3.937 1.775 8.189 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.269 2.108 9.478 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.738 0.463 10.232 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.292 0.614 11.210 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -2.977 4.263 11.779 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -1.627 3.277 11.210 1.00 1.22 H new ATOM 722 N ALA A 47 -1.672 -0.045 7.352 1.00 0.24 N ATOM 723 CA ALA A 47 -1.159 -1.304 6.738 1.00 0.30 C ATOM 724 C ALA A 47 0.345 -1.423 6.991 1.00 0.51 C ATOM 725 O ALA A 47 1.073 -0.452 6.926 1.00 1.49 O ATOM 726 CB ALA A 47 -1.423 -1.284 5.233 1.00 0.21 C ATOM 0 H ALA A 47 -2.102 0.614 6.703 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.670 -2.157 7.185 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.048 -2.204 4.786 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.495 -1.204 5.053 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -0.915 -0.430 4.786 1.00 0.21 H new ATOM 732 N LYS A 48 0.814 -2.614 7.286 1.00 0.60 N ATOM 733 CA LYS A 48 2.273 -2.825 7.557 1.00 0.53 C ATOM 734 C LYS A 48 2.868 -3.768 6.509 1.00 0.42 C ATOM 735 O LYS A 48 3.922 -4.339 6.708 1.00 0.51 O ATOM 736 CB LYS A 48 2.438 -3.448 8.945 1.00 0.68 C ATOM 737 CG LYS A 48 1.747 -4.814 8.974 1.00 1.13 C ATOM 738 CD LYS A 48 1.689 -5.333 10.416 1.00 1.72 C ATOM 739 CE LYS A 48 3.108 -5.567 10.951 1.00 2.29 C ATOM 740 NZ LYS A 48 3.669 -4.279 11.450 1.00 2.97 N ATOM 0 H LYS A 48 0.242 -3.456 7.351 1.00 0.60 H new ATOM 0 HA LYS A 48 2.791 -1.867 7.512 1.00 0.53 H new ATOM 0 HB2 LYS A 48 3.496 -3.558 9.183 1.00 0.68 H new ATOM 0 HB3 LYS A 48 2.007 -2.794 9.703 1.00 0.68 H new ATOM 0 HG2 LYS A 48 0.740 -4.731 8.566 1.00 1.13 H new ATOM 0 HG3 LYS A 48 2.289 -5.520 8.345 1.00 1.13 H new ATOM 0 HD2 LYS A 48 1.168 -4.614 11.048 1.00 1.72 H new ATOM 0 HD3 LYS A 48 1.120 -6.262 10.454 1.00 1.72 H new ATOM 0 HE2 LYS A 48 3.089 -6.303 11.755 1.00 2.29 H new ATOM 0 HE3 LYS A 48 3.743 -5.972 10.163 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 4.483 -4.004 10.864 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 2.940 -3.539 11.398 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 3.976 -4.393 12.437 1.00 2.97 H new ATOM 754 N THR A 49 2.207 -3.943 5.397 1.00 0.35 N ATOM 755 CA THR A 49 2.750 -4.857 4.348 1.00 0.42 C ATOM 756 C THR A 49 2.271 -4.390 2.968 1.00 0.62 C ATOM 757 O THR A 49 1.306 -3.671 2.854 1.00 1.59 O ATOM 758 CB THR A 49 2.256 -6.287 4.628 1.00 0.45 C ATOM 759 OG1 THR A 49 2.177 -6.482 6.034 1.00 0.57 O ATOM 760 CG2 THR A 49 3.231 -7.305 4.032 1.00 0.48 C ATOM 0 H THR A 49 1.319 -3.496 5.169 1.00 0.35 H new ATOM 0 HA THR A 49 3.840 -4.843 4.365 1.00 0.42 H new ATOM 0 HB THR A 49 1.275 -6.425 4.174 1.00 0.45 H new ATOM 0 HG1 THR A 49 1.861 -7.391 6.221 1.00 0.57 H new ATOM 0 HG21 THR A 49 2.873 -8.314 4.235 1.00 0.48 H new ATOM 0 HG22 THR A 49 3.300 -7.155 2.955 1.00 0.48 H new ATOM 0 HG23 THR A 49 4.215 -7.172 4.481 1.00 0.48 H new ATOM 768 N VAL A 50 2.944 -4.786 1.922 1.00 0.44 N ATOM 769 CA VAL A 50 2.524 -4.352 0.556 1.00 0.33 C ATOM 770 C VAL A 50 1.362 -5.218 0.062 1.00 0.37 C ATOM 771 O VAL A 50 0.247 -4.758 -0.084 1.00 0.40 O ATOM 772 CB VAL A 50 3.690 -4.509 -0.411 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.351 -3.824 -1.737 1.00 0.47 C ATOM 774 CG2 VAL A 50 4.947 -3.876 0.189 1.00 0.44 C ATOM 0 H VAL A 50 3.765 -5.390 1.952 1.00 0.44 H new ATOM 0 HA VAL A 50 2.211 -3.309 0.603 1.00 0.33 H new ATOM 0 HB VAL A 50 3.872 -5.569 -0.588 1.00 0.42 H new ATOM 0 HG11 VAL A 50 4.186 -3.937 -2.429 1.00 0.47 H new ATOM 0 HG12 VAL A 50 2.460 -4.282 -2.166 1.00 0.47 H new ATOM 0 HG13 VAL A 50 3.165 -2.764 -1.562 1.00 0.47 H new ATOM 0 HG21 VAL A 50 5.779 -3.990 -0.506 1.00 0.44 H new ATOM 0 HG22 VAL A 50 4.769 -2.816 0.371 1.00 0.44 H new ATOM 0 HG23 VAL A 50 5.189 -4.370 1.130 1.00 0.44 H new ATOM 784 N GLU A 51 1.624 -6.470 -0.212 1.00 0.43 N ATOM 785 CA GLU A 51 0.545 -7.364 -0.714 1.00 0.53 C ATOM 786 C GLU A 51 -0.585 -7.416 0.309 1.00 0.49 C ATOM 787 O GLU A 51 -1.730 -7.650 -0.022 1.00 0.62 O ATOM 788 CB GLU A 51 1.109 -8.772 -0.964 1.00 0.66 C ATOM 789 CG GLU A 51 1.710 -9.359 0.323 1.00 1.57 C ATOM 790 CD GLU A 51 3.074 -8.722 0.601 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.611 -8.092 -0.295 1.00 2.64 O ATOM 792 OE2 GLU A 51 3.562 -8.878 1.708 1.00 2.14 O ATOM 0 H GLU A 51 2.539 -6.909 -0.109 1.00 0.43 H new ATOM 0 HA GLU A 51 0.155 -6.975 -1.655 1.00 0.53 H new ATOM 0 HB2 GLU A 51 0.317 -9.425 -1.331 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.873 -8.729 -1.740 1.00 0.66 H new ATOM 0 HG2 GLU A 51 1.038 -9.180 1.162 1.00 1.57 H new ATOM 0 HG3 GLU A 51 1.817 -10.439 0.225 1.00 1.57 H new ATOM 799 N GLY A 52 -0.275 -7.187 1.550 1.00 0.40 N ATOM 800 CA GLY A 52 -1.336 -7.206 2.588 1.00 0.41 C ATOM 801 C GLY A 52 -2.340 -6.091 2.292 1.00 0.31 C ATOM 802 O GLY A 52 -3.500 -6.181 2.639 1.00 0.35 O ATOM 0 H GLY A 52 0.666 -6.988 1.890 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -1.838 -8.173 2.595 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -0.899 -7.066 3.577 1.00 0.41 H new ATOM 806 N VAL A 53 -1.900 -5.032 1.661 1.00 0.22 N ATOM 807 CA VAL A 53 -2.839 -3.909 1.360 1.00 0.15 C ATOM 808 C VAL A 53 -3.877 -4.337 0.318 1.00 0.14 C ATOM 809 O VAL A 53 -5.057 -4.161 0.515 1.00 0.17 O ATOM 810 CB VAL A 53 -2.043 -2.702 0.839 1.00 0.14 C ATOM 811 CG1 VAL A 53 -2.996 -1.646 0.263 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.251 -2.086 1.996 1.00 0.14 C ATOM 0 H VAL A 53 -0.940 -4.897 1.344 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.363 -3.634 2.275 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.364 -3.035 0.054 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.419 -0.796 -0.103 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.565 -2.079 -0.560 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -3.682 -1.311 1.042 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -0.684 -1.229 1.633 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -1.940 -1.761 2.776 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.565 -2.829 2.403 1.00 0.14 H new ATOM 822 N LYS A 54 -3.456 -4.881 -0.792 1.00 0.18 N ATOM 823 CA LYS A 54 -4.443 -5.288 -1.839 1.00 0.21 C ATOM 824 C LYS A 54 -5.264 -6.497 -1.375 1.00 0.20 C ATOM 825 O LYS A 54 -6.403 -6.667 -1.760 1.00 0.21 O ATOM 826 CB LYS A 54 -3.704 -5.625 -3.137 1.00 0.26 C ATOM 827 CG LYS A 54 -2.701 -6.750 -2.886 1.00 0.30 C ATOM 828 CD LYS A 54 -1.782 -6.902 -4.103 1.00 0.78 C ATOM 829 CE LYS A 54 -2.607 -7.233 -5.351 1.00 1.14 C ATOM 830 NZ LYS A 54 -3.676 -8.211 -5.003 1.00 1.73 N ATOM 0 H LYS A 54 -2.478 -5.061 -1.020 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.127 -4.458 -2.014 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -4.417 -5.926 -3.904 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -3.187 -4.742 -3.511 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -2.110 -6.532 -1.997 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -3.228 -7.685 -2.697 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -1.222 -5.981 -4.262 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -1.052 -7.691 -3.921 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -3.051 -6.324 -5.757 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -1.962 -7.646 -6.126 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -3.935 -8.758 -5.849 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -3.329 -8.857 -4.266 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -4.511 -7.701 -4.651 1.00 1.73 H new ATOM 844 N ALA A 55 -4.698 -7.342 -0.560 1.00 0.22 N ATOM 845 CA ALA A 55 -5.454 -8.541 -0.085 1.00 0.23 C ATOM 846 C ALA A 55 -6.596 -8.105 0.844 1.00 0.20 C ATOM 847 O ALA A 55 -7.627 -8.742 0.917 1.00 0.19 O ATOM 848 CB ALA A 55 -4.496 -9.479 0.667 1.00 0.30 C ATOM 0 H ALA A 55 -3.747 -7.257 -0.201 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.879 -9.066 -0.941 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.043 -10.355 1.015 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.695 -9.794 -0.002 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.069 -8.954 1.522 1.00 0.30 H new ATOM 854 N LEU A 56 -6.416 -7.031 1.556 1.00 0.20 N ATOM 855 CA LEU A 56 -7.485 -6.557 2.479 1.00 0.21 C ATOM 856 C LEU A 56 -8.745 -6.266 1.665 1.00 0.18 C ATOM 857 O LEU A 56 -9.824 -6.718 1.988 1.00 0.19 O ATOM 858 CB LEU A 56 -7.009 -5.284 3.192 1.00 0.26 C ATOM 859 CG LEU A 56 -8.089 -4.765 4.156 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.233 -5.709 5.359 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.688 -3.370 4.638 1.00 0.46 C ATOM 0 H LEU A 56 -5.572 -6.458 1.540 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.706 -7.319 3.226 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -6.092 -5.491 3.743 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.772 -4.516 2.456 1.00 0.26 H new ATOM 0 HG LEU A 56 -9.047 -4.721 3.637 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.001 -5.327 6.031 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.517 -6.702 5.010 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.283 -5.769 5.890 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -8.446 -2.990 5.323 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.729 -3.425 5.153 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -7.603 -2.700 3.783 1.00 0.46 H new ATOM 873 N ILE A 57 -8.611 -5.520 0.606 1.00 0.16 N ATOM 874 CA ILE A 57 -9.796 -5.196 -0.237 1.00 0.17 C ATOM 875 C ILE A 57 -10.392 -6.495 -0.765 1.00 0.17 C ATOM 876 O ILE A 57 -11.594 -6.634 -0.881 1.00 0.20 O ATOM 877 CB ILE A 57 -9.380 -4.297 -1.409 1.00 0.18 C ATOM 878 CG1 ILE A 57 -9.024 -2.894 -0.896 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.530 -4.174 -2.409 1.00 0.23 C ATOM 880 CD1 ILE A 57 -7.789 -2.949 0.000 1.00 0.21 C ATOM 0 H ILE A 57 -7.729 -5.119 0.286 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.537 -4.665 0.360 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.513 -4.744 -1.895 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -8.839 -2.228 -1.739 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -9.865 -2.479 -0.341 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -10.225 -3.534 -3.237 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.788 -5.162 -2.790 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -11.398 -3.738 -1.914 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -7.552 -1.946 0.354 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -7.987 -3.598 0.853 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -6.945 -3.343 -0.567 1.00 0.21 H new ATOM 892 N ASP A 58 -9.570 -7.450 -1.094 1.00 0.16 N ATOM 893 CA ASP A 58 -10.119 -8.729 -1.618 1.00 0.19 C ATOM 894 C ASP A 58 -11.032 -9.342 -0.557 1.00 0.19 C ATOM 895 O ASP A 58 -12.088 -9.865 -0.856 1.00 0.22 O ATOM 896 CB ASP A 58 -8.977 -9.698 -1.933 1.00 0.21 C ATOM 897 CG ASP A 58 -8.200 -9.196 -3.150 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.751 -8.401 -3.895 1.00 1.17 O ATOM 899 OD2 ASP A 58 -7.067 -9.616 -3.319 1.00 1.11 O ATOM 0 H ASP A 58 -8.554 -7.402 -1.024 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.682 -8.540 -2.532 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.312 -9.783 -1.074 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.375 -10.694 -2.128 1.00 0.21 H new ATOM 904 N GLU A 59 -10.643 -9.265 0.686 1.00 0.18 N ATOM 905 CA GLU A 59 -11.496 -9.823 1.768 1.00 0.21 C ATOM 906 C GLU A 59 -12.738 -8.949 1.924 1.00 0.24 C ATOM 907 O GLU A 59 -13.831 -9.433 2.141 1.00 0.30 O ATOM 908 CB GLU A 59 -10.717 -9.839 3.084 1.00 0.23 C ATOM 909 CG GLU A 59 -9.611 -10.894 3.013 1.00 0.25 C ATOM 910 CD GLU A 59 -8.835 -10.907 4.330 1.00 0.38 C ATOM 911 OE1 GLU A 59 -9.049 -10.011 5.131 1.00 0.98 O ATOM 912 OE2 GLU A 59 -8.039 -11.813 4.518 1.00 1.04 O ATOM 0 H GLU A 59 -9.770 -8.839 0.997 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.789 -10.841 1.513 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.285 -8.857 3.274 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.389 -10.058 3.914 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -10.043 -11.877 2.823 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.938 -10.676 2.184 1.00 0.25 H new ATOM 919 N ILE A 60 -12.569 -7.658 1.833 1.00 0.23 N ATOM 920 CA ILE A 60 -13.728 -6.740 1.994 1.00 0.27 C ATOM 921 C ILE A 60 -14.671 -6.864 0.794 1.00 0.28 C ATOM 922 O ILE A 60 -15.877 -6.857 0.942 1.00 0.33 O ATOM 923 CB ILE A 60 -13.222 -5.301 2.101 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.317 -5.170 3.330 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.411 -4.349 2.244 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.611 -3.813 3.307 1.00 0.27 C ATOM 0 H ILE A 60 -11.675 -7.200 1.654 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.273 -7.008 2.900 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.659 -5.047 1.203 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.908 -5.268 4.241 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.581 -5.974 3.339 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -14.049 -3.324 2.320 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -15.058 -4.442 1.372 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.974 -4.603 3.142 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.968 -3.723 4.182 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -11.007 -3.732 2.403 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.354 -3.016 3.319 1.00 0.27 H new ATOM 938 N LEU A 61 -14.138 -6.980 -0.393 1.00 0.25 N ATOM 939 CA LEU A 61 -15.018 -7.105 -1.592 1.00 0.30 C ATOM 940 C LEU A 61 -15.510 -8.546 -1.715 1.00 0.33 C ATOM 941 O LEU A 61 -16.391 -8.843 -2.499 1.00 0.46 O ATOM 942 CB LEU A 61 -14.243 -6.711 -2.858 1.00 0.29 C ATOM 943 CG LEU A 61 -14.052 -5.183 -2.923 1.00 0.32 C ATOM 944 CD1 LEU A 61 -13.161 -4.823 -4.131 1.00 1.15 C ATOM 945 CD2 LEU A 61 -15.421 -4.472 -3.057 1.00 1.27 C ATOM 0 H LEU A 61 -13.136 -6.994 -0.584 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.873 -6.438 -1.480 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.271 -7.205 -2.865 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.781 -7.054 -3.742 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.572 -4.850 -2.002 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -13.027 -3.742 -4.175 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.189 -5.305 -4.023 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.636 -5.168 -5.049 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -15.268 -3.394 -3.102 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.917 -4.806 -3.968 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -16.043 -4.715 -2.196 1.00 1.27 H new ATOM 957 N ALA A 62 -14.961 -9.445 -0.948 1.00 0.28 N ATOM 958 CA ALA A 62 -15.416 -10.858 -1.030 1.00 0.32 C ATOM 959 C ALA A 62 -16.906 -10.922 -0.686 1.00 0.37 C ATOM 960 O ALA A 62 -17.696 -11.500 -1.407 1.00 0.48 O ATOM 961 CB ALA A 62 -14.624 -11.709 -0.034 1.00 0.31 C ATOM 0 H ALA A 62 -14.220 -9.263 -0.271 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.253 -11.240 -2.038 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.958 -12.745 -0.094 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.562 -11.655 -0.274 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.787 -11.333 0.976 1.00 0.31 H new