USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 381 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 21 THR OG1 : rot 36:sc= 0.143 USER MOD Set 1.2: A 24 GLN : amide:sc= -0.69 X(o=-0.55,f=-0.69) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 30:sc= 0.519 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 40:sc= 0.622 USER MOD Single : A 36 SER OG : rot 180:sc= -0.118 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 40 GLN :FLIP amide:sc= -0.255 F(o=-0.93,f=-0.26) USER MOD Single : A 50 THR OG1 : rot -90:sc= 0.406 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -50:sc= 1.12 USER MOD Single : A 62 SER OG : rot 83:sc= 0.0101 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.981 0.397 4.523 1.00 0.00 N ATOM 286 CA THR A 21 -10.604 0.299 5.837 1.00 0.00 C ATOM 287 C THR A 21 -9.599 0.585 6.946 1.00 0.00 C ATOM 288 O THR A 21 -8.427 0.222 6.841 1.00 0.00 O ATOM 289 CB THR A 21 -11.221 -1.095 6.064 1.00 0.00 C ATOM 290 OG1 THR A 21 -12.083 -1.433 4.972 1.00 0.00 O ATOM 291 CG2 THR A 21 -12.003 -1.134 7.368 1.00 0.00 C ATOM 0 HA THR A 21 -11.396 1.048 5.867 1.00 0.00 H new ATOM 0 HB THR A 21 -10.411 -1.822 6.124 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.711 -1.075 4.139 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.429 -2.127 7.507 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.336 -0.906 8.199 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.805 -0.397 7.333 1.00 0.00 H new ATOM 299 N GLN A 22 -10.065 1.235 8.007 1.00 0.00 N ATOM 300 CA GLN A 22 -9.204 1.570 9.137 1.00 0.00 C ATOM 301 C GLN A 22 -8.261 0.416 9.462 1.00 0.00 C ATOM 302 O GLN A 22 -7.058 0.612 9.628 1.00 0.00 O ATOM 303 CB GLN A 22 -10.049 1.917 10.364 1.00 0.00 C ATOM 304 CG GLN A 22 -10.470 3.375 10.420 1.00 0.00 C ATOM 305 CD GLN A 22 -11.020 3.771 11.776 1.00 0.00 C ATOM 306 OE1 GLN A 22 -12.234 3.827 11.974 1.00 0.00 O ATOM 307 NE2 GLN A 22 -10.128 4.052 12.718 1.00 0.00 N ATOM 0 H GLN A 22 -11.033 1.540 8.109 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.605 2.438 8.861 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.940 1.290 10.370 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.484 1.676 11.264 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.614 4.006 10.181 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.226 3.561 9.657 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.131 3.993 12.510 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.439 4.327 13.649 1.00 0.00 H new ATOM 316 N GLY A 23 -8.817 -0.789 9.552 1.00 0.00 N ATOM 317 CA GLY A 23 -8.010 -1.956 9.858 1.00 0.00 C ATOM 318 C GLY A 23 -6.833 -2.111 8.915 1.00 0.00 C ATOM 319 O GLY A 23 -5.680 -2.048 9.339 1.00 0.00 O ATOM 0 H GLY A 23 -9.811 -0.977 9.419 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.644 -1.882 10.882 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.633 -2.849 9.806 1.00 0.00 H new ATOM 323 N GLN A 24 -7.125 -2.317 7.635 1.00 0.00 N ATOM 324 CA GLN A 24 -6.082 -2.484 6.631 1.00 0.00 C ATOM 325 C GLN A 24 -4.959 -1.474 6.840 1.00 0.00 C ATOM 326 O GLN A 24 -3.781 -1.831 6.860 1.00 0.00 O ATOM 327 CB GLN A 24 -6.666 -2.331 5.226 1.00 0.00 C ATOM 328 CG GLN A 24 -7.677 -3.408 4.868 1.00 0.00 C ATOM 329 CD GLN A 24 -8.402 -3.119 3.569 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.581 -2.760 3.569 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.702 -3.276 2.452 1.00 0.00 N ATOM 0 H GLN A 24 -8.075 -2.372 7.269 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.669 -3.487 6.737 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.143 -1.354 5.144 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.854 -2.351 4.500 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.167 -4.368 4.789 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.405 -3.499 5.674 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.728 -3.575 2.498 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.138 -3.098 1.547 1.00 0.00 H new ATOM 340 N VAL A 25 -5.331 -0.206 6.994 1.00 0.00 N ATOM 341 CA VAL A 25 -4.355 0.858 7.201 1.00 0.00 C ATOM 342 C VAL A 25 -3.618 0.676 8.524 1.00 0.00 C ATOM 343 O VAL A 25 -2.411 0.900 8.609 1.00 0.00 O ATOM 344 CB VAL A 25 -5.026 2.244 7.186 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.006 3.334 7.480 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.710 2.490 5.850 1.00 0.00 C ATOM 0 H VAL A 25 -6.301 0.109 6.979 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.641 0.799 6.379 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.785 2.269 7.967 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.498 4.306 7.465 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.566 3.165 8.463 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.222 3.313 6.723 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.179 3.474 5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.971 2.446 5.050 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.471 1.727 5.685 1.00 0.00 H new ATOM 356 N LYS A 26 -4.352 0.268 9.554 1.00 0.00 N ATOM 357 CA LYS A 26 -3.769 0.054 10.872 1.00 0.00 C ATOM 358 C LYS A 26 -2.679 -1.011 10.819 1.00 0.00 C ATOM 359 O LYS A 26 -1.652 -0.896 11.488 1.00 0.00 O ATOM 360 CB LYS A 26 -4.852 -0.359 11.871 1.00 0.00 C ATOM 361 CG LYS A 26 -4.304 -0.792 13.219 1.00 0.00 C ATOM 362 CD LYS A 26 -5.419 -1.050 14.218 1.00 0.00 C ATOM 363 CE LYS A 26 -6.067 -2.407 13.991 1.00 0.00 C ATOM 364 NZ LYS A 26 -7.191 -2.652 14.938 1.00 0.00 N ATOM 0 H LYS A 26 -5.353 0.079 9.500 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.320 0.992 11.199 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.536 0.477 12.018 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.434 -1.176 11.445 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.708 -1.696 13.097 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.638 -0.021 13.607 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.020 -1.001 15.231 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.173 -0.267 14.134 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.436 -2.466 12.967 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.318 -3.191 14.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.606 -3.587 14.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.835 -2.621 15.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.918 -1.919 14.811 1.00 0.00 H new ATOM 378 N ILE A 27 -2.908 -2.046 10.017 1.00 0.00 N ATOM 379 CA ILE A 27 -1.944 -3.130 9.875 1.00 0.00 C ATOM 380 C ILE A 27 -0.669 -2.646 9.192 1.00 0.00 C ATOM 381 O ILE A 27 0.433 -3.082 9.529 1.00 0.00 O ATOM 382 CB ILE A 27 -2.530 -4.303 9.069 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.830 -4.792 9.711 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.521 -5.438 8.973 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.662 -5.668 8.800 1.00 0.00 C ATOM 0 H ILE A 27 -3.753 -2.156 9.456 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.707 -3.474 10.882 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.753 -3.955 8.060 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.591 -5.348 10.618 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.423 -3.929 10.013 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.951 -6.260 8.400 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.619 -5.082 8.476 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.269 -5.787 9.975 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.568 -5.978 9.321 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.932 -5.109 7.904 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.087 -6.550 8.518 1.00 0.00 H new ATOM 397 N LEU A 28 -0.825 -1.740 8.232 1.00 0.00 N ATOM 398 CA LEU A 28 0.313 -1.194 7.502 1.00 0.00 C ATOM 399 C LEU A 28 1.080 -0.193 8.362 1.00 0.00 C ATOM 400 O LEU A 28 2.301 -0.279 8.489 1.00 0.00 O ATOM 401 CB LEU A 28 -0.158 -0.521 6.212 1.00 0.00 C ATOM 402 CG LEU A 28 -0.936 -1.408 5.239 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.482 -0.581 4.085 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.052 -2.532 4.720 1.00 0.00 C ATOM 0 H LEU A 28 -1.729 -1.368 7.941 1.00 0.00 H new ATOM 0 HA LEU A 28 0.982 -2.017 7.250 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.785 0.330 6.478 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.715 -0.124 5.693 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.777 -1.851 5.772 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.033 -1.228 3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.149 0.189 4.473 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.656 -0.110 3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.622 -3.153 4.029 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.809 -2.109 4.202 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.291 -3.141 5.557 1.00 0.00 H new ATOM 416 N GLU A 29 0.356 0.755 8.946 1.00 0.00 N ATOM 417 CA GLU A 29 0.969 1.772 9.794 1.00 0.00 C ATOM 418 C GLU A 29 1.916 1.136 10.807 1.00 0.00 C ATOM 419 O GLU A 29 3.067 1.550 10.943 1.00 0.00 O ATOM 420 CB GLU A 29 -0.108 2.579 10.521 1.00 0.00 C ATOM 421 CG GLU A 29 -0.597 3.786 9.740 1.00 0.00 C ATOM 422 CD GLU A 29 -1.599 4.617 10.516 1.00 0.00 C ATOM 423 OE1 GLU A 29 -1.604 4.530 11.761 1.00 0.00 O ATOM 424 OE2 GLU A 29 -2.379 5.355 9.877 1.00 0.00 O ATOM 0 H GLU A 29 -0.656 0.841 8.848 1.00 0.00 H new ATOM 0 HA GLU A 29 1.545 2.442 9.156 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.956 1.928 10.735 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.287 2.914 11.480 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.256 4.410 9.471 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.053 3.451 8.808 1.00 0.00 H new ATOM 431 N ASP A 30 1.422 0.126 11.516 1.00 0.00 N ATOM 432 CA ASP A 30 2.224 -0.569 12.518 1.00 0.00 C ATOM 433 C ASP A 30 3.535 -1.066 11.916 1.00 0.00 C ATOM 434 O ASP A 30 4.589 -0.980 12.544 1.00 0.00 O ATOM 435 CB ASP A 30 1.440 -1.743 13.105 1.00 0.00 C ATOM 436 CG ASP A 30 2.053 -2.264 14.389 1.00 0.00 C ATOM 437 OD1 ASP A 30 3.284 -2.134 14.554 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.303 -2.804 15.228 1.00 0.00 O ATOM 0 H ASP A 30 0.471 -0.230 11.416 1.00 0.00 H new ATOM 0 HA ASP A 30 2.456 0.137 13.315 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.413 -1.431 13.296 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.397 -2.550 12.373 1.00 0.00 H new ATOM 443 N SER A 31 3.459 -1.586 10.695 1.00 0.00 N ATOM 444 CA SER A 31 4.639 -2.101 10.009 1.00 0.00 C ATOM 445 C SER A 31 5.574 -0.965 9.608 1.00 0.00 C ATOM 446 O SER A 31 6.766 -0.986 9.919 1.00 0.00 O ATOM 447 CB SER A 31 4.227 -2.899 8.771 1.00 0.00 C ATOM 448 OG SER A 31 5.160 -3.928 8.494 1.00 0.00 O ATOM 0 H SER A 31 2.594 -1.662 10.161 1.00 0.00 H new ATOM 0 HA SER A 31 5.170 -2.759 10.697 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.239 -3.332 8.926 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.152 -2.231 7.913 1.00 0.00 H new ATOM 0 HG SER A 31 5.574 -4.228 9.330 1.00 0.00 H new ATOM 454 N PHE A 32 5.025 0.027 8.915 1.00 0.00 N ATOM 455 CA PHE A 32 5.810 1.173 8.469 1.00 0.00 C ATOM 456 C PHE A 32 6.422 1.909 9.659 1.00 0.00 C ATOM 457 O PHE A 32 7.644 1.988 9.790 1.00 0.00 O ATOM 458 CB PHE A 32 4.936 2.132 7.658 1.00 0.00 C ATOM 459 CG PHE A 32 5.707 3.256 7.026 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.180 4.308 7.794 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.958 3.260 5.663 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.888 5.343 7.213 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.667 4.292 5.077 1.00 0.00 C ATOM 464 CZ PHE A 32 7.134 5.334 5.854 1.00 0.00 C ATOM 0 H PHE A 32 4.041 0.061 8.650 1.00 0.00 H new ATOM 0 HA PHE A 32 6.618 0.805 7.836 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.422 1.571 6.878 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.168 2.550 8.309 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.993 4.319 8.858 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.595 2.447 5.051 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.249 6.159 7.822 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.855 4.283 4.014 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.691 6.140 5.400 1.00 0.00 H new ATOM 474 N LEU A 33 5.565 2.446 10.520 1.00 0.00 N ATOM 475 CA LEU A 33 6.020 3.175 11.699 1.00 0.00 C ATOM 476 C LEU A 33 7.295 2.554 12.265 1.00 0.00 C ATOM 477 O LEU A 33 8.207 3.263 12.691 1.00 0.00 O ATOM 478 CB LEU A 33 4.927 3.189 12.768 1.00 0.00 C ATOM 479 CG LEU A 33 3.855 4.267 12.616 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.594 3.878 13.373 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.376 5.612 13.102 1.00 0.00 C ATOM 0 H LEU A 33 4.551 2.390 10.424 1.00 0.00 H new ATOM 0 HA LEU A 33 6.239 4.200 11.400 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.437 2.215 12.771 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.401 3.311 13.742 1.00 0.00 H new ATOM 0 HG LEU A 33 3.607 4.357 11.558 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.842 4.658 13.253 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.208 2.938 12.978 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.827 3.759 14.431 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.598 6.367 12.986 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.654 5.536 14.153 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.249 5.897 12.515 1.00 0.00 H new ATOM 493 N LYS A 34 7.350 1.227 12.265 1.00 0.00 N ATOM 494 CA LYS A 34 8.512 0.510 12.775 1.00 0.00 C ATOM 495 C LYS A 34 9.646 0.516 11.755 1.00 0.00 C ATOM 496 O LYS A 34 10.748 0.985 12.042 1.00 0.00 O ATOM 497 CB LYS A 34 8.135 -0.932 13.124 1.00 0.00 C ATOM 498 CG LYS A 34 7.499 -1.079 14.494 1.00 0.00 C ATOM 499 CD LYS A 34 7.019 -2.501 14.737 1.00 0.00 C ATOM 500 CE LYS A 34 6.782 -2.764 16.216 1.00 0.00 C ATOM 501 NZ LYS A 34 5.945 -3.976 16.436 1.00 0.00 N ATOM 0 H LYS A 34 6.603 0.626 11.917 1.00 0.00 H new ATOM 0 HA LYS A 34 8.854 1.019 13.676 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.445 -1.311 12.370 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.029 -1.554 13.079 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.220 -0.801 15.263 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.659 -0.390 14.582 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.096 -2.674 14.183 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.757 -3.206 14.355 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.740 -2.888 16.721 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.294 -1.899 16.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.806 -4.121 17.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.021 -3.848 15.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.422 -4.806 16.030 1.00 0.00 H new ATOM 515 N SER A 35 9.369 -0.004 10.564 1.00 0.00 N ATOM 516 CA SER A 35 10.368 -0.060 9.502 1.00 0.00 C ATOM 517 C SER A 35 9.779 0.417 8.177 1.00 0.00 C ATOM 518 O SER A 35 9.017 -0.302 7.531 1.00 0.00 O ATOM 519 CB SER A 35 10.905 -1.485 9.353 1.00 0.00 C ATOM 520 OG SER A 35 9.853 -2.403 9.106 1.00 0.00 O ATOM 0 H SER A 35 8.461 -0.393 10.309 1.00 0.00 H new ATOM 0 HA SER A 35 11.190 0.603 9.773 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.624 -1.522 8.535 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.438 -1.773 10.259 1.00 0.00 H new ATOM 0 HG SER A 35 9.208 -2.002 8.487 1.00 0.00 H new ATOM 526 N SER A 36 10.139 1.633 7.780 1.00 0.00 N ATOM 527 CA SER A 36 9.645 2.207 6.535 1.00 0.00 C ATOM 528 C SER A 36 9.677 1.177 5.410 1.00 0.00 C ATOM 529 O SER A 36 8.691 0.987 4.698 1.00 0.00 O ATOM 530 CB SER A 36 10.479 3.430 6.146 1.00 0.00 C ATOM 531 OG SER A 36 11.824 3.068 5.888 1.00 0.00 O ATOM 0 H SER A 36 10.771 2.239 8.303 1.00 0.00 H new ATOM 0 HA SER A 36 8.611 2.515 6.692 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.050 3.901 5.262 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.445 4.168 6.948 1.00 0.00 H new ATOM 0 HG SER A 36 12.336 3.866 5.640 1.00 0.00 H new ATOM 537 N PHE A 37 10.818 0.514 5.257 1.00 0.00 N ATOM 538 CA PHE A 37 10.980 -0.497 4.218 1.00 0.00 C ATOM 539 C PHE A 37 10.791 -1.899 4.791 1.00 0.00 C ATOM 540 O PHE A 37 11.677 -2.458 5.437 1.00 0.00 O ATOM 541 CB PHE A 37 12.364 -0.379 3.575 1.00 0.00 C ATOM 542 CG PHE A 37 12.393 0.524 2.376 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.141 1.880 2.507 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.671 0.016 1.116 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.166 2.713 1.404 1.00 0.00 C ATOM 546 CE2 PHE A 37 12.697 0.844 0.011 1.00 0.00 C ATOM 547 CZ PHE A 37 12.446 2.195 0.155 1.00 0.00 C ATOM 0 H PHE A 37 11.644 0.658 5.838 1.00 0.00 H new ATOM 0 HA PHE A 37 10.218 -0.328 3.458 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.070 -0.007 4.317 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.705 -1.372 3.281 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.923 2.291 3.482 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.869 -1.039 0.997 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.967 3.768 1.519 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.913 0.436 -0.965 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.469 2.845 -0.708 1.00 0.00 H new ATOM 557 N PRO A 38 9.607 -2.481 4.547 1.00 0.00 N ATOM 558 CA PRO A 38 9.273 -3.825 5.028 1.00 0.00 C ATOM 559 C PRO A 38 10.066 -4.913 4.311 1.00 0.00 C ATOM 560 O PRO A 38 10.495 -4.733 3.170 1.00 0.00 O ATOM 561 CB PRO A 38 7.781 -3.954 4.710 1.00 0.00 C ATOM 562 CG PRO A 38 7.553 -3.018 3.574 1.00 0.00 C ATOM 563 CD PRO A 38 8.505 -1.874 3.783 1.00 0.00 C ATOM 0 HA PRO A 38 9.511 -3.950 6.084 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.521 -4.977 4.438 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.168 -3.688 5.571 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.738 -3.510 2.619 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.521 -2.669 3.557 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.852 -1.462 2.835 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.037 -1.057 4.333 1.00 0.00 H new ATOM 571 N THR A 39 10.257 -6.041 4.986 1.00 0.00 N ATOM 572 CA THR A 39 10.998 -7.157 4.413 1.00 0.00 C ATOM 573 C THR A 39 10.060 -8.157 3.746 1.00 0.00 C ATOM 574 O THR A 39 8.844 -8.099 3.931 1.00 0.00 O ATOM 575 CB THR A 39 11.831 -7.887 5.483 1.00 0.00 C ATOM 576 OG1 THR A 39 12.706 -8.836 4.862 1.00 0.00 O ATOM 577 CG2 THR A 39 10.927 -8.600 6.479 1.00 0.00 C ATOM 0 H THR A 39 9.909 -6.206 5.930 1.00 0.00 H new ATOM 0 HA THR A 39 11.669 -6.738 3.664 1.00 0.00 H new ATOM 0 HB THR A 39 12.423 -7.145 6.019 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.233 -9.294 5.550 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.537 -9.109 7.225 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.283 -7.872 6.972 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.312 -9.331 5.954 1.00 0.00 H new ATOM 585 N GLN A 40 10.633 -9.074 2.973 1.00 0.00 N ATOM 586 CA GLN A 40 9.845 -10.088 2.279 1.00 0.00 C ATOM 587 C GLN A 40 8.798 -10.692 3.208 1.00 0.00 C ATOM 588 O GLN A 40 7.598 -10.575 2.965 1.00 0.00 O ATOM 589 CB GLN A 40 10.757 -11.188 1.734 1.00 0.00 C ATOM 590 CG GLN A 40 11.581 -10.754 0.532 1.00 0.00 C ATOM 591 CD GLN A 40 10.743 -10.591 -0.720 1.00 0.00 C ATOM 592 OE1 GLN A 40 10.088 -9.443 -0.849 1.00 0.00 O flip ATOM 593 NE2 GLN A 40 10.686 -11.486 -1.564 1.00 0.00 N flip ATOM 0 H GLN A 40 11.638 -9.136 2.811 1.00 0.00 H new ATOM 0 HA GLN A 40 9.331 -9.607 1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.430 -11.516 2.526 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.149 -12.048 1.456 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.077 -9.810 0.758 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.364 -11.490 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.206 -12.352 -1.424 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.119 -11.361 -2.403 1.00 0.00 H new ATOM 602 N ALA A 41 9.261 -11.341 4.272 1.00 0.00 N ATOM 603 CA ALA A 41 8.364 -11.964 5.238 1.00 0.00 C ATOM 604 C ALA A 41 7.280 -10.989 5.686 1.00 0.00 C ATOM 605 O ALA A 41 6.092 -11.308 5.648 1.00 0.00 O ATOM 606 CB ALA A 41 9.150 -12.471 6.437 1.00 0.00 C ATOM 0 H ALA A 41 10.252 -11.449 4.487 1.00 0.00 H new ATOM 0 HA ALA A 41 7.877 -12.811 4.753 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.468 -12.934 7.150 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.883 -13.207 6.107 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.663 -11.637 6.915 1.00 0.00 H new ATOM 612 N GLU A 42 7.697 -9.802 6.113 1.00 0.00 N ATOM 613 CA GLU A 42 6.760 -8.784 6.573 1.00 0.00 C ATOM 614 C GLU A 42 5.667 -8.543 5.534 1.00 0.00 C ATOM 615 O GLU A 42 4.500 -8.862 5.761 1.00 0.00 O ATOM 616 CB GLU A 42 7.498 -7.475 6.863 1.00 0.00 C ATOM 617 CG GLU A 42 6.611 -6.395 7.460 1.00 0.00 C ATOM 618 CD GLU A 42 6.419 -6.558 8.956 1.00 0.00 C ATOM 619 OE1 GLU A 42 6.063 -7.674 9.391 1.00 0.00 O ATOM 620 OE2 GLU A 42 6.625 -5.569 9.691 1.00 0.00 O ATOM 0 H GLU A 42 8.677 -9.521 6.150 1.00 0.00 H new ATOM 0 HA GLU A 42 6.294 -9.143 7.491 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.322 -7.676 7.548 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.937 -7.102 5.937 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.049 -5.418 7.258 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.638 -6.416 6.968 1.00 0.00 H new ATOM 627 N LEU A 43 6.054 -7.979 4.396 1.00 0.00 N ATOM 628 CA LEU A 43 5.108 -7.695 3.323 1.00 0.00 C ATOM 629 C LEU A 43 4.132 -8.852 3.137 1.00 0.00 C ATOM 630 O LEU A 43 2.918 -8.675 3.241 1.00 0.00 O ATOM 631 CB LEU A 43 5.856 -7.428 2.014 1.00 0.00 C ATOM 632 CG LEU A 43 6.239 -5.972 1.745 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.216 -5.884 0.584 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.998 -5.137 1.466 1.00 0.00 C ATOM 0 H LEU A 43 7.016 -7.709 4.192 1.00 0.00 H new ATOM 0 HA LEU A 43 4.541 -6.806 3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.765 -8.029 2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.238 -7.779 1.188 1.00 0.00 H new ATOM 0 HG LEU A 43 6.727 -5.574 2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.477 -4.841 0.407 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.117 -6.448 0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.755 -6.300 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.290 -4.104 1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.481 -5.534 0.592 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.333 -5.174 2.329 1.00 0.00 H new ATOM 646 N ASP A 44 4.671 -10.035 2.865 1.00 0.00 N ATOM 647 CA ASP A 44 3.846 -11.222 2.669 1.00 0.00 C ATOM 648 C ASP A 44 2.673 -11.237 3.643 1.00 0.00 C ATOM 649 O ASP A 44 1.549 -11.579 3.273 1.00 0.00 O ATOM 650 CB ASP A 44 4.688 -12.487 2.844 1.00 0.00 C ATOM 651 CG ASP A 44 3.938 -13.741 2.442 1.00 0.00 C ATOM 652 OD1 ASP A 44 3.506 -13.826 1.273 1.00 0.00 O ATOM 653 OD2 ASP A 44 3.786 -14.640 3.294 1.00 0.00 O ATOM 0 H ASP A 44 5.674 -10.198 2.775 1.00 0.00 H new ATOM 0 HA ASP A 44 3.450 -11.196 1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.595 -12.402 2.246 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.000 -12.571 3.885 1.00 0.00 H new ATOM 658 N ARG A 45 2.943 -10.865 4.891 1.00 0.00 N ATOM 659 CA ARG A 45 1.909 -10.839 5.919 1.00 0.00 C ATOM 660 C ARG A 45 1.014 -9.613 5.758 1.00 0.00 C ATOM 661 O ARG A 45 -0.204 -9.696 5.924 1.00 0.00 O ATOM 662 CB ARG A 45 2.545 -10.840 7.311 1.00 0.00 C ATOM 663 CG ARG A 45 1.689 -11.513 8.370 1.00 0.00 C ATOM 664 CD ARG A 45 1.996 -12.999 8.474 1.00 0.00 C ATOM 665 NE ARG A 45 3.362 -13.245 8.927 1.00 0.00 N ATOM 666 CZ ARG A 45 3.885 -14.459 9.059 1.00 0.00 C ATOM 667 NH1 ARG A 45 3.158 -15.532 8.776 1.00 0.00 N ATOM 668 NH2 ARG A 45 5.136 -14.603 9.476 1.00 0.00 N ATOM 0 H ARG A 45 3.867 -10.578 5.214 1.00 0.00 H new ATOM 0 HA ARG A 45 1.296 -11.733 5.806 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.509 -11.345 7.260 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.740 -9.811 7.613 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.861 -11.037 9.335 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.635 -11.374 8.129 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.295 -13.466 9.166 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.846 -13.469 7.502 1.00 0.00 H new ATOM 0 HE ARG A 45 3.947 -12.441 9.155 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.195 -15.426 8.456 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.562 -16.463 8.878 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.698 -13.781 9.696 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.536 -15.536 9.577 1.00 0.00 H new ATOM 682 N LEU A 46 1.624 -8.479 5.435 1.00 0.00 N ATOM 683 CA LEU A 46 0.883 -7.236 5.253 1.00 0.00 C ATOM 684 C LEU A 46 -0.161 -7.382 4.151 1.00 0.00 C ATOM 685 O LEU A 46 -1.315 -6.989 4.320 1.00 0.00 O ATOM 686 CB LEU A 46 1.841 -6.092 4.916 1.00 0.00 C ATOM 687 CG LEU A 46 2.952 -5.825 5.932 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.759 -4.600 5.531 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.366 -5.648 7.326 1.00 0.00 C ATOM 0 H LEU A 46 2.631 -8.394 5.294 1.00 0.00 H new ATOM 0 HA LEU A 46 0.370 -7.008 6.187 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.302 -6.303 3.951 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.257 -5.179 4.798 1.00 0.00 H new ATOM 0 HG LEU A 46 3.621 -6.685 5.946 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.545 -4.426 6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.208 -4.765 4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.103 -3.730 5.488 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.170 -5.459 8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.675 -4.805 7.326 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.832 -6.554 7.614 1.00 0.00 H new ATOM 701 N ARG A 47 0.252 -7.952 3.024 1.00 0.00 N ATOM 702 CA ARG A 47 -0.648 -8.150 1.893 1.00 0.00 C ATOM 703 C ARG A 47 -1.856 -8.987 2.302 1.00 0.00 C ATOM 704 O ARG A 47 -2.985 -8.498 2.322 1.00 0.00 O ATOM 705 CB ARG A 47 0.091 -8.830 0.739 1.00 0.00 C ATOM 706 CG ARG A 47 1.160 -7.959 0.101 1.00 0.00 C ATOM 707 CD ARG A 47 2.147 -8.786 -0.705 1.00 0.00 C ATOM 708 NE ARG A 47 1.563 -9.271 -1.952 1.00 0.00 N ATOM 709 CZ ARG A 47 2.064 -10.284 -2.653 1.00 0.00 C ATOM 710 NH1 ARG A 47 3.150 -10.914 -2.230 1.00 0.00 N ATOM 711 NH2 ARG A 47 1.474 -10.667 -3.780 1.00 0.00 N ATOM 0 H ARG A 47 1.204 -8.285 2.869 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.999 -7.172 1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.553 -9.747 1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.632 -9.120 -0.023 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.689 -7.220 -0.547 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.693 -7.409 0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 47 3.028 -8.184 -0.927 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.483 -9.634 -0.108 1.00 0.00 H new ATOM 0 HE ARG A 47 0.725 -8.808 -2.305 1.00 0.00 H new ATOM 0 HH11 ARG A 47 3.604 -10.622 -1.364 1.00 0.00 H new ATOM 0 HH12 ARG A 47 3.532 -11.691 -2.770 1.00 0.00 H new ATOM 0 HH21 ARG A 47 0.637 -10.184 -4.107 1.00 0.00 H new ATOM 0 HH22 ARG A 47 1.858 -11.444 -4.318 1.00 0.00 H new ATOM 725 N VAL A 48 -1.610 -10.253 2.626 1.00 0.00 N ATOM 726 CA VAL A 48 -2.679 -11.158 3.035 1.00 0.00 C ATOM 727 C VAL A 48 -3.526 -10.543 4.143 1.00 0.00 C ATOM 728 O VAL A 48 -4.751 -10.495 4.043 1.00 0.00 O ATOM 729 CB VAL A 48 -2.114 -12.506 3.524 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.946 -12.284 4.472 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.205 -13.328 4.192 1.00 0.00 C ATOM 0 H VAL A 48 -0.681 -10.675 2.613 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.303 -11.329 2.158 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.748 -13.062 2.661 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.561 -13.247 4.806 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.157 -11.737 3.956 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.282 -11.708 5.335 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.789 -14.277 4.532 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.602 -12.780 5.046 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.006 -13.518 3.478 1.00 0.00 H new ATOM 741 N GLU A 49 -2.865 -10.074 5.196 1.00 0.00 N ATOM 742 CA GLU A 49 -3.560 -9.462 6.322 1.00 0.00 C ATOM 743 C GLU A 49 -4.511 -8.368 5.846 1.00 0.00 C ATOM 744 O GLU A 49 -5.725 -8.465 6.021 1.00 0.00 O ATOM 745 CB GLU A 49 -2.553 -8.881 7.317 1.00 0.00 C ATOM 746 CG GLU A 49 -1.811 -9.936 8.119 1.00 0.00 C ATOM 747 CD GLU A 49 -0.601 -9.378 8.842 1.00 0.00 C ATOM 748 OE1 GLU A 49 0.119 -8.552 8.240 1.00 0.00 O ATOM 749 OE2 GLU A 49 -0.374 -9.763 10.008 1.00 0.00 O ATOM 0 H GLU A 49 -1.850 -10.106 5.293 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.145 -10.236 6.818 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.829 -8.273 6.775 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.076 -8.216 8.004 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.491 -10.379 8.846 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.493 -10.737 7.451 1.00 0.00 H new ATOM 756 N THR A 50 -3.949 -7.325 5.242 1.00 0.00 N ATOM 757 CA THR A 50 -4.744 -6.211 4.742 1.00 0.00 C ATOM 758 C THR A 50 -5.528 -6.611 3.497 1.00 0.00 C ATOM 759 O THR A 50 -6.344 -5.841 2.991 1.00 0.00 O ATOM 760 CB THR A 50 -3.859 -4.994 4.410 1.00 0.00 C ATOM 761 OG1 THR A 50 -2.925 -5.335 3.380 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.111 -4.515 5.644 1.00 0.00 C ATOM 0 H THR A 50 -2.945 -7.229 5.088 1.00 0.00 H new ATOM 0 HA THR A 50 -5.441 -5.938 5.534 1.00 0.00 H new ATOM 0 HB THR A 50 -4.504 -4.187 4.062 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.104 -5.685 3.785 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.493 -3.655 5.384 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.826 -4.228 6.415 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.476 -5.318 6.019 1.00 0.00 H new ATOM 770 N LYS A 51 -5.277 -7.820 3.009 1.00 0.00 N ATOM 771 CA LYS A 51 -5.960 -8.324 1.824 1.00 0.00 C ATOM 772 C LYS A 51 -5.664 -7.448 0.612 1.00 0.00 C ATOM 773 O LYS A 51 -6.565 -7.107 -0.156 1.00 0.00 O ATOM 774 CB LYS A 51 -7.470 -8.385 2.067 1.00 0.00 C ATOM 775 CG LYS A 51 -7.870 -9.338 3.179 1.00 0.00 C ATOM 776 CD LYS A 51 -7.836 -10.784 2.713 1.00 0.00 C ATOM 777 CE LYS A 51 -8.095 -11.746 3.862 1.00 0.00 C ATOM 778 NZ LYS A 51 -8.222 -13.154 3.389 1.00 0.00 N ATOM 0 H LYS A 51 -4.605 -8.470 3.416 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.590 -9.329 1.622 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.831 -7.385 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.966 -8.688 1.145 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.197 -9.212 4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.872 -9.091 3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.585 -10.934 1.935 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.865 -11.001 2.267 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.281 -11.677 4.584 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.007 -11.454 4.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.398 -13.779 4.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.015 -13.225 2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.342 -13.442 2.915 1.00 0.00 H new ATOM 792 N LEU A 52 -4.397 -7.089 0.442 1.00 0.00 N ATOM 793 CA LEU A 52 -3.982 -6.252 -0.679 1.00 0.00 C ATOM 794 C LEU A 52 -2.779 -6.859 -1.395 1.00 0.00 C ATOM 795 O LEU A 52 -2.174 -7.816 -0.912 1.00 0.00 O ATOM 796 CB LEU A 52 -3.642 -4.842 -0.192 1.00 0.00 C ATOM 797 CG LEU A 52 -4.727 -4.132 0.618 1.00 0.00 C ATOM 798 CD1 LEU A 52 -4.119 -3.039 1.482 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.790 -3.556 -0.305 1.00 0.00 C ATOM 0 H LEU A 52 -3.638 -7.364 1.066 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.811 -6.195 -1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.740 -4.897 0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.404 -4.227 -1.060 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.201 -4.863 1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.906 -2.545 2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.396 -3.478 2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.618 -2.309 0.846 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.554 -3.054 0.289 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.331 -2.839 -0.986 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.248 -4.361 -0.880 1.00 0.00 H new ATOM 811 N SER A 53 -2.437 -6.295 -2.549 1.00 0.00 N ATOM 812 CA SER A 53 -1.307 -6.781 -3.332 1.00 0.00 C ATOM 813 C SER A 53 -0.083 -5.893 -3.129 1.00 0.00 C ATOM 814 O SER A 53 -0.176 -4.813 -2.547 1.00 0.00 O ATOM 815 CB SER A 53 -1.672 -6.833 -4.817 1.00 0.00 C ATOM 816 OG SER A 53 -2.581 -7.889 -5.081 1.00 0.00 O ATOM 0 H SER A 53 -2.926 -5.501 -2.962 1.00 0.00 H new ATOM 0 HA SER A 53 -1.066 -7.787 -2.989 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.114 -5.884 -5.120 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.769 -6.968 -5.412 1.00 0.00 H new ATOM 0 HG SER A 53 -2.800 -7.901 -6.036 1.00 0.00 H new ATOM 822 N ARG A 54 1.064 -6.358 -3.614 1.00 0.00 N ATOM 823 CA ARG A 54 2.307 -5.608 -3.486 1.00 0.00 C ATOM 824 C ARG A 54 2.115 -4.158 -3.923 1.00 0.00 C ATOM 825 O ARG A 54 2.464 -3.228 -3.196 1.00 0.00 O ATOM 826 CB ARG A 54 3.411 -6.261 -4.320 1.00 0.00 C ATOM 827 CG ARG A 54 3.754 -7.674 -3.876 1.00 0.00 C ATOM 828 CD ARG A 54 5.244 -7.950 -3.995 1.00 0.00 C ATOM 829 NE ARG A 54 5.726 -7.764 -5.363 1.00 0.00 N ATOM 830 CZ ARG A 54 6.997 -7.909 -5.718 1.00 0.00 C ATOM 831 NH1 ARG A 54 7.909 -8.237 -4.815 1.00 0.00 N ATOM 832 NH2 ARG A 54 7.358 -7.724 -6.981 1.00 0.00 N ATOM 0 H ARG A 54 1.158 -7.250 -4.099 1.00 0.00 H new ATOM 0 HA ARG A 54 2.601 -5.618 -2.436 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.101 -6.283 -5.365 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.308 -5.644 -4.266 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.438 -7.819 -2.843 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.201 -8.391 -4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.791 -7.287 -3.324 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.451 -8.971 -3.673 1.00 0.00 H new ATOM 0 HE ARG A 54 5.050 -7.509 -6.083 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.636 -8.379 -3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.884 -8.347 -5.092 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.659 -7.470 -7.679 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.334 -7.835 -7.254 1.00 0.00 H new ATOM 846 N ARG A 55 1.561 -3.974 -5.116 1.00 0.00 N ATOM 847 CA ARG A 55 1.324 -2.639 -5.652 1.00 0.00 C ATOM 848 C ARG A 55 0.482 -1.808 -4.689 1.00 0.00 C ATOM 849 O ARG A 55 0.878 -0.715 -4.287 1.00 0.00 O ATOM 850 CB ARG A 55 0.626 -2.727 -7.011 1.00 0.00 C ATOM 851 CG ARG A 55 1.437 -3.463 -8.065 1.00 0.00 C ATOM 852 CD ARG A 55 0.576 -3.858 -9.254 1.00 0.00 C ATOM 853 NE ARG A 55 -0.315 -4.971 -8.939 1.00 0.00 N ATOM 854 CZ ARG A 55 -1.440 -5.222 -9.601 1.00 0.00 C ATOM 855 NH1 ARG A 55 -1.808 -4.443 -10.607 1.00 0.00 N ATOM 856 NH2 ARG A 55 -2.198 -6.255 -9.254 1.00 0.00 N ATOM 0 H ARG A 55 1.267 -4.733 -5.731 1.00 0.00 H new ATOM 0 HA ARG A 55 2.290 -2.150 -5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -0.333 -3.230 -6.886 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.413 -1.719 -7.367 1.00 0.00 H new ATOM 0 HG2 ARG A 55 2.257 -2.829 -8.403 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.883 -4.355 -7.625 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.015 -3.000 -9.574 1.00 0.00 H new ATOM 0 HD3 ARG A 55 1.218 -4.133 -10.091 1.00 0.00 H new ATOM 0 HE ARG A 55 -0.060 -5.590 -8.169 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -1.228 -3.648 -10.875 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -2.672 -4.638 -11.113 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -1.917 -6.856 -8.479 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -3.061 -6.448 -9.762 1.00 0.00 H new ATOM 870 N GLU A 56 -0.682 -2.336 -4.323 1.00 0.00 N ATOM 871 CA GLU A 56 -1.582 -1.641 -3.407 1.00 0.00 C ATOM 872 C GLU A 56 -0.799 -0.972 -2.281 1.00 0.00 C ATOM 873 O GLU A 56 -0.801 0.253 -2.153 1.00 0.00 O ATOM 874 CB GLU A 56 -2.605 -2.618 -2.823 1.00 0.00 C ATOM 875 CG GLU A 56 -3.616 -3.120 -3.839 1.00 0.00 C ATOM 876 CD GLU A 56 -4.432 -1.999 -4.453 1.00 0.00 C ATOM 877 OE1 GLU A 56 -3.880 -1.256 -5.293 1.00 0.00 O ATOM 878 OE2 GLU A 56 -5.620 -1.863 -4.094 1.00 0.00 O ATOM 0 H GLU A 56 -1.024 -3.241 -4.646 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.108 -0.869 -3.969 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.078 -3.471 -2.396 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.136 -2.130 -2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.094 -3.659 -4.629 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.287 -3.831 -3.357 1.00 0.00 H new ATOM 885 N ILE A 57 -0.134 -1.784 -1.467 1.00 0.00 N ATOM 886 CA ILE A 57 0.652 -1.271 -0.352 1.00 0.00 C ATOM 887 C ILE A 57 1.764 -0.348 -0.842 1.00 0.00 C ATOM 888 O ILE A 57 1.936 0.759 -0.333 1.00 0.00 O ATOM 889 CB ILE A 57 1.275 -2.413 0.471 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.185 -3.367 0.968 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.069 -1.853 1.642 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.716 -4.708 1.421 1.00 0.00 C ATOM 0 H ILE A 57 -0.124 -2.800 -1.559 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.032 -0.708 0.283 1.00 0.00 H new ATOM 0 HB ILE A 57 1.957 -2.971 -0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.347 -2.898 1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.541 -3.524 0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.503 -2.674 2.213 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.866 -1.211 1.267 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.408 -1.273 2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.112 -5.331 1.760 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.223 -5.198 0.590 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.420 -4.563 2.241 1.00 0.00 H new ATOM 904 N ASP A 58 2.515 -0.811 -1.834 1.00 0.00 N ATOM 905 CA ASP A 58 3.609 -0.027 -2.395 1.00 0.00 C ATOM 906 C ASP A 58 3.260 1.457 -2.414 1.00 0.00 C ATOM 907 O ASP A 58 3.992 2.285 -1.872 1.00 0.00 O ATOM 908 CB ASP A 58 3.934 -0.505 -3.812 1.00 0.00 C ATOM 909 CG ASP A 58 5.382 -0.262 -4.188 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.026 0.593 -3.546 1.00 0.00 O ATOM 911 OD2 ASP A 58 5.872 -0.929 -5.122 1.00 0.00 O ATOM 0 H ASP A 58 2.387 -1.726 -2.267 1.00 0.00 H new ATOM 0 HA ASP A 58 4.485 -0.168 -1.762 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.715 -1.570 -3.892 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.286 0.008 -4.523 1.00 0.00 H new ATOM 916 N SER A 59 2.135 1.788 -3.042 1.00 0.00 N ATOM 917 CA SER A 59 1.692 3.173 -3.135 1.00 0.00 C ATOM 918 C SER A 59 1.557 3.795 -1.749 1.00 0.00 C ATOM 919 O SER A 59 2.023 4.909 -1.509 1.00 0.00 O ATOM 920 CB SER A 59 0.355 3.254 -3.874 1.00 0.00 C ATOM 921 OG SER A 59 -0.687 2.669 -3.110 1.00 0.00 O ATOM 0 H SER A 59 1.515 1.115 -3.493 1.00 0.00 H new ATOM 0 HA SER A 59 2.443 3.732 -3.693 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.115 4.296 -4.084 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.436 2.745 -4.835 1.00 0.00 H new ATOM 0 HG SER A 59 -0.412 1.778 -2.810 1.00 0.00 H new ATOM 927 N TRP A 60 0.916 3.069 -0.840 1.00 0.00 N ATOM 928 CA TRP A 60 0.719 3.548 0.522 1.00 0.00 C ATOM 929 C TRP A 60 2.048 3.933 1.161 1.00 0.00 C ATOM 930 O TRP A 60 2.237 5.075 1.582 1.00 0.00 O ATOM 931 CB TRP A 60 0.024 2.477 1.366 1.00 0.00 C ATOM 932 CG TRP A 60 -0.494 2.996 2.674 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.751 3.464 2.929 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.233 3.097 3.903 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.850 3.854 4.244 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.647 3.637 4.864 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.539 2.785 4.288 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.259 3.870 6.179 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.922 3.017 5.595 1.00 0.00 C ATOM 940 CH2 TRP A 60 1.026 3.555 6.528 1.00 0.00 C ATOM 0 H TRP A 60 0.524 2.145 -1.023 1.00 0.00 H new ATOM 0 HA TRP A 60 0.087 4.435 0.481 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.805 2.056 0.796 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.724 1.664 1.557 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.550 3.520 2.205 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.683 4.242 4.686 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.237 2.370 3.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.948 4.285 6.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.930 2.779 5.903 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.356 3.724 7.542 1.00 0.00 H new ATOM 951 N PHE A 61 2.966 2.975 1.229 1.00 0.00 N ATOM 952 CA PHE A 61 4.279 3.216 1.818 1.00 0.00 C ATOM 953 C PHE A 61 5.002 4.346 1.092 1.00 0.00 C ATOM 954 O PHE A 61 5.511 5.275 1.719 1.00 0.00 O ATOM 955 CB PHE A 61 5.124 1.941 1.771 1.00 0.00 C ATOM 956 CG PHE A 61 4.778 0.953 2.847 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.487 0.468 2.974 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.747 0.507 3.733 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.166 -0.442 3.964 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.433 -0.403 4.725 1.00 0.00 C ATOM 961 CZ PHE A 61 4.140 -0.877 4.840 1.00 0.00 C ATOM 0 H PHE A 61 2.826 2.025 0.884 1.00 0.00 H new ATOM 0 HA PHE A 61 4.135 3.510 2.858 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.997 1.466 0.798 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.177 2.209 1.860 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.721 0.805 2.291 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.759 0.875 3.647 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.155 -0.812 4.052 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.197 -0.743 5.409 1.00 0.00 H new ATOM 0 HZ PHE A 61 3.892 -1.587 5.615 1.00 0.00 H new ATOM 971 N SER A 62 5.041 4.260 -0.234 1.00 0.00 N ATOM 972 CA SER A 62 5.706 5.272 -1.046 1.00 0.00 C ATOM 973 C SER A 62 5.299 6.676 -0.605 1.00 0.00 C ATOM 974 O SER A 62 6.149 7.531 -0.361 1.00 0.00 O ATOM 975 CB SER A 62 5.368 5.072 -2.524 1.00 0.00 C ATOM 976 OG SER A 62 6.215 4.102 -3.114 1.00 0.00 O ATOM 0 H SER A 62 4.620 3.500 -0.768 1.00 0.00 H new ATOM 0 HA SER A 62 6.782 5.164 -0.908 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.328 4.760 -2.624 1.00 0.00 H new ATOM 0 HB3 SER A 62 5.469 6.019 -3.055 1.00 0.00 H new ATOM 0 HG SER A 62 5.868 3.205 -2.923 1.00 0.00 H new ATOM 982 N GLU A 63 3.992 6.902 -0.505 1.00 0.00 N ATOM 983 CA GLU A 63 3.473 8.201 -0.093 1.00 0.00 C ATOM 984 C GLU A 63 3.762 8.460 1.383 1.00 0.00 C ATOM 985 O GLU A 63 4.262 9.523 1.750 1.00 0.00 O ATOM 986 CB GLU A 63 1.967 8.277 -0.351 1.00 0.00 C ATOM 987 CG GLU A 63 1.612 8.816 -1.728 1.00 0.00 C ATOM 988 CD GLU A 63 1.533 7.724 -2.778 1.00 0.00 C ATOM 989 OE1 GLU A 63 2.453 6.881 -2.827 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.553 7.714 -3.552 1.00 0.00 O ATOM 0 H GLU A 63 3.275 6.204 -0.703 1.00 0.00 H new ATOM 0 HA GLU A 63 3.975 8.968 -0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.537 7.282 -0.237 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.508 8.911 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 63 0.655 9.335 -1.676 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.357 9.552 -2.030 1.00 0.00 H new ATOM 997 N ARG A 64 3.440 7.482 2.222 1.00 0.00 N ATOM 998 CA ARG A 64 3.661 7.604 3.659 1.00 0.00 C ATOM 999 C ARG A 64 5.050 8.167 3.948 1.00 0.00 C ATOM 1000 O ARG A 64 5.218 9.010 4.829 1.00 0.00 O ATOM 1001 CB ARG A 64 3.499 6.244 4.339 1.00 0.00 C ATOM 1002 CG ARG A 64 3.450 6.323 5.857 1.00 0.00 C ATOM 1003 CD ARG A 64 2.208 7.057 6.336 1.00 0.00 C ATOM 1004 NE ARG A 64 1.839 6.676 7.697 1.00 0.00 N ATOM 1005 CZ ARG A 64 1.056 7.410 8.479 1.00 0.00 C ATOM 1006 NH1 ARG A 64 0.563 8.558 8.038 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.765 6.996 9.705 1.00 0.00 N ATOM 0 H ARG A 64 3.025 6.596 1.933 1.00 0.00 H new ATOM 0 HA ARG A 64 2.917 8.293 4.059 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.584 5.774 3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.327 5.599 4.044 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.463 5.317 6.276 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.340 6.833 6.225 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.384 8.132 6.295 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.378 6.844 5.662 1.00 0.00 H new ATOM 0 HE ARG A 64 2.203 5.798 8.067 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.785 8.880 7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.038 9.120 8.641 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.143 6.113 10.048 1.00 0.00 H new ATOM 0 HH22 ARG A 64 0.163 7.561 10.305 1.00 0.00 H new ATOM 1021 N ARG A 65 6.042 7.693 3.200 1.00 0.00 N ATOM 1022 CA ARG A 65 7.416 8.148 3.378 1.00 0.00 C ATOM 1023 C ARG A 65 7.508 9.665 3.249 1.00 0.00 C ATOM 1024 O ARG A 65 8.090 10.338 4.099 1.00 0.00 O ATOM 1025 CB ARG A 65 8.333 7.480 2.350 1.00 0.00 C ATOM 1026 CG ARG A 65 8.865 6.128 2.797 1.00 0.00 C ATOM 1027 CD ARG A 65 10.196 5.808 2.136 1.00 0.00 C ATOM 1028 NE ARG A 65 11.276 6.652 2.642 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.390 6.907 1.965 1.00 0.00 C ATOM 1030 NH1 ARG A 65 12.570 6.385 0.759 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.325 7.683 2.493 1.00 0.00 N ATOM 0 H ARG A 65 5.920 6.995 2.466 1.00 0.00 H new ATOM 0 HA ARG A 65 7.739 7.867 4.380 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.787 7.355 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.174 8.141 2.142 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.985 6.123 3.880 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.140 5.352 2.553 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.444 4.761 2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.107 5.941 1.058 1.00 0.00 H new ATOM 0 HE ARG A 65 11.169 7.069 3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.852 5.787 0.350 1.00 0.00 H new ATOM 0 HH12 ARG A 65 13.426 6.582 0.241 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.190 8.085 3.420 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.180 7.878 1.972 1.00 0.00 H new