USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=11 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 31 SER OG : rot 82:sc= -4.51! USER MOD Set 1.2: A 34 LYS NZ :NH3+ 153:sc= -0.29 (180deg=-0.397) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0424 USER MOD Single : A 22 GLN : amide:sc= -0.519 K(o=-0.52,f=-4.3!) USER MOD Single : A 24 GLN : amide:sc= -2.22 K(o=-2.2,f=-3.1!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.299 X(o=-0.3,f=-0.17) USER MOD Single : A 50 THR OG1 : rot -65:sc= 0.611 USER MOD Single : A 51 LYS NZ :NH3+ 158:sc= -0.056 (180deg=-0.341) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.850 0.344 4.755 1.00 0.00 N ATOM 286 CA THR A 21 -10.513 0.563 6.033 1.00 0.00 C ATOM 287 C THR A 21 -9.496 0.783 7.148 1.00 0.00 C ATOM 288 O THR A 21 -8.312 0.489 6.987 1.00 0.00 O ATOM 289 CB THR A 21 -11.418 -0.626 6.409 1.00 0.00 C ATOM 290 OG1 THR A 21 -12.254 -0.275 7.516 1.00 0.00 O ATOM 291 CG2 THR A 21 -10.587 -1.849 6.761 1.00 0.00 C ATOM 0 HA THR A 21 -11.127 1.456 5.921 1.00 0.00 H new ATOM 0 HB THR A 21 -12.041 -0.866 5.547 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.827 -1.036 7.747 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.248 -2.675 7.023 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.975 -2.132 5.905 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.941 -1.619 7.608 1.00 0.00 H new ATOM 299 N GLN A 22 -9.968 1.301 8.278 1.00 0.00 N ATOM 300 CA GLN A 22 -9.098 1.561 9.420 1.00 0.00 C ATOM 301 C GLN A 22 -8.274 0.326 9.769 1.00 0.00 C ATOM 302 O GLN A 22 -7.059 0.408 9.948 1.00 0.00 O ATOM 303 CB GLN A 22 -9.927 1.994 10.631 1.00 0.00 C ATOM 304 CG GLN A 22 -10.700 3.284 10.409 1.00 0.00 C ATOM 305 CD GLN A 22 -9.815 4.514 10.480 1.00 0.00 C ATOM 306 OE1 GLN A 22 -8.734 4.549 9.891 1.00 0.00 O ATOM 307 NE2 GLN A 22 -10.270 5.531 11.201 1.00 0.00 N ATOM 0 H GLN A 22 -10.946 1.549 8.427 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.415 2.366 9.149 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.628 1.199 10.884 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.265 2.120 11.488 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.188 3.248 9.435 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.488 3.364 11.158 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.172 5.459 11.673 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.718 6.385 11.284 1.00 0.00 H new ATOM 316 N GLY A 23 -8.943 -0.819 9.862 1.00 0.00 N ATOM 317 CA GLY A 23 -8.255 -2.055 10.189 1.00 0.00 C ATOM 318 C GLY A 23 -7.042 -2.293 9.314 1.00 0.00 C ATOM 319 O GLY A 23 -5.940 -2.513 9.815 1.00 0.00 O ATOM 0 H GLY A 23 -9.948 -0.913 9.717 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.946 -2.029 11.234 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.946 -2.891 10.082 1.00 0.00 H new ATOM 323 N GLN A 24 -7.245 -2.252 8.000 1.00 0.00 N ATOM 324 CA GLN A 24 -6.159 -2.469 7.053 1.00 0.00 C ATOM 325 C GLN A 24 -5.038 -1.457 7.271 1.00 0.00 C ATOM 326 O GLN A 24 -3.871 -1.828 7.406 1.00 0.00 O ATOM 327 CB GLN A 24 -6.678 -2.370 5.618 1.00 0.00 C ATOM 328 CG GLN A 24 -7.685 -3.451 5.260 1.00 0.00 C ATOM 329 CD GLN A 24 -8.405 -3.169 3.955 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.634 -3.105 3.914 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.642 -2.999 2.882 1.00 0.00 N ATOM 0 H GLN A 24 -8.151 -2.071 7.569 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.760 -3.469 7.219 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.139 -1.393 5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.834 -2.429 4.930 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.172 -4.410 5.188 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.417 -3.540 6.063 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.627 -3.061 2.963 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.071 -2.807 1.977 1.00 0.00 H new ATOM 340 N VAL A 25 -5.398 -0.179 7.304 1.00 0.00 N ATOM 341 CA VAL A 25 -4.422 0.886 7.506 1.00 0.00 C ATOM 342 C VAL A 25 -3.619 0.659 8.782 1.00 0.00 C ATOM 343 O VAL A 25 -2.399 0.824 8.796 1.00 0.00 O ATOM 344 CB VAL A 25 -5.105 2.266 7.580 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.076 3.357 7.833 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.885 2.542 6.304 1.00 0.00 C ATOM 0 H VAL A 25 -6.359 0.145 7.193 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.749 0.867 6.648 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.807 2.262 8.414 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.576 4.324 7.882 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.566 3.164 8.777 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.348 3.366 7.022 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.361 3.520 6.373 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.205 2.528 5.452 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.649 1.776 6.171 1.00 0.00 H new ATOM 356 N LYS A 26 -4.310 0.279 9.851 1.00 0.00 N ATOM 357 CA LYS A 26 -3.662 0.028 11.132 1.00 0.00 C ATOM 358 C LYS A 26 -2.532 -0.986 10.979 1.00 0.00 C ATOM 359 O LYS A 26 -1.448 -0.809 11.534 1.00 0.00 O ATOM 360 CB LYS A 26 -4.682 -0.477 12.153 1.00 0.00 C ATOM 361 CG LYS A 26 -5.424 0.635 12.874 1.00 0.00 C ATOM 362 CD LYS A 26 -6.015 0.151 14.188 1.00 0.00 C ATOM 363 CE LYS A 26 -4.940 -0.032 15.248 1.00 0.00 C ATOM 364 NZ LYS A 26 -4.652 1.238 15.970 1.00 0.00 N ATOM 0 H LYS A 26 -5.320 0.138 9.855 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.238 0.967 11.488 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.405 -1.115 11.646 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.170 -1.097 12.889 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.743 1.464 13.064 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.220 1.016 12.235 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.757 0.868 14.540 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.535 -0.794 14.028 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.259 -0.791 15.962 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.027 -0.399 14.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.914 1.072 16.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.323 1.955 15.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.517 1.575 16.438 1.00 0.00 H new ATOM 378 N ILE A 27 -2.795 -2.048 10.226 1.00 0.00 N ATOM 379 CA ILE A 27 -1.800 -3.089 10.000 1.00 0.00 C ATOM 380 C ILE A 27 -0.564 -2.527 9.304 1.00 0.00 C ATOM 381 O ILE A 27 0.562 -2.925 9.598 1.00 0.00 O ATOM 382 CB ILE A 27 -2.372 -4.241 9.154 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.613 -4.830 9.829 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.318 -5.319 8.944 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.415 -5.743 8.927 1.00 0.00 C ATOM 0 H ILE A 27 -3.689 -2.211 9.762 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.519 -3.474 10.980 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.661 -3.847 8.180 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.306 -5.386 10.715 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.252 -4.016 10.170 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.738 -6.126 8.344 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.459 -4.892 8.427 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.002 -5.712 9.910 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.279 -6.124 9.471 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.753 -5.186 8.053 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.791 -6.577 8.607 1.00 0.00 H new ATOM 397 N LEU A 28 -0.786 -1.598 8.380 1.00 0.00 N ATOM 398 CA LEU A 28 0.309 -0.979 7.642 1.00 0.00 C ATOM 399 C LEU A 28 1.064 0.015 8.519 1.00 0.00 C ATOM 400 O LEU A 28 2.270 -0.113 8.721 1.00 0.00 O ATOM 401 CB LEU A 28 -0.225 -0.271 6.396 1.00 0.00 C ATOM 402 CG LEU A 28 -0.998 -1.147 5.408 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.552 -0.305 4.268 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.108 -2.258 4.868 1.00 0.00 C ATOM 0 H LEU A 28 -1.713 -1.258 8.125 1.00 0.00 H new ATOM 0 HA LEU A 28 0.999 -1.766 7.338 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.875 0.543 6.715 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.616 0.181 5.870 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.835 -1.604 5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.099 -0.945 3.575 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.224 0.453 4.669 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.730 0.181 3.742 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.675 -2.870 4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.750 -1.821 4.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.240 -2.879 5.693 1.00 0.00 H new ATOM 416 N GLU A 29 0.344 1.005 9.038 1.00 0.00 N ATOM 417 CA GLU A 29 0.947 2.020 9.894 1.00 0.00 C ATOM 418 C GLU A 29 1.919 1.387 10.886 1.00 0.00 C ATOM 419 O GLU A 29 3.024 1.889 11.095 1.00 0.00 O ATOM 420 CB GLU A 29 -0.139 2.792 10.649 1.00 0.00 C ATOM 421 CG GLU A 29 -0.685 3.982 9.880 1.00 0.00 C ATOM 422 CD GLU A 29 -1.218 5.072 10.791 1.00 0.00 C ATOM 423 OE1 GLU A 29 -2.418 5.029 11.129 1.00 0.00 O ATOM 424 OE2 GLU A 29 -0.430 5.967 11.165 1.00 0.00 O ATOM 0 H GLU A 29 -0.657 1.126 8.881 1.00 0.00 H new ATOM 0 HA GLU A 29 1.501 2.712 9.260 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.960 2.114 10.883 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.268 3.139 11.599 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.102 4.394 9.249 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.482 3.646 9.217 1.00 0.00 H new ATOM 431 N ASP A 30 1.498 0.284 11.495 1.00 0.00 N ATOM 432 CA ASP A 30 2.331 -0.419 12.464 1.00 0.00 C ATOM 433 C ASP A 30 3.620 -0.915 11.815 1.00 0.00 C ATOM 434 O ASP A 30 4.715 -0.683 12.328 1.00 0.00 O ATOM 435 CB ASP A 30 1.565 -1.595 13.069 1.00 0.00 C ATOM 436 CG ASP A 30 2.288 -2.212 14.251 1.00 0.00 C ATOM 437 OD1 ASP A 30 3.416 -2.712 14.061 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.726 -2.193 15.366 1.00 0.00 O ATOM 0 H ASP A 30 0.585 -0.143 11.335 1.00 0.00 H new ATOM 0 HA ASP A 30 2.591 0.281 13.258 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.579 -1.257 13.387 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.410 -2.356 12.304 1.00 0.00 H new ATOM 443 N SER A 31 3.480 -1.602 10.686 1.00 0.00 N ATOM 444 CA SER A 31 4.633 -2.135 9.969 1.00 0.00 C ATOM 445 C SER A 31 5.597 -1.018 9.581 1.00 0.00 C ATOM 446 O SER A 31 6.804 -1.118 9.806 1.00 0.00 O ATOM 447 CB SER A 31 4.177 -2.889 8.718 1.00 0.00 C ATOM 448 OG SER A 31 3.941 -4.256 9.004 1.00 0.00 O ATOM 0 H SER A 31 2.581 -1.803 10.248 1.00 0.00 H new ATOM 0 HA SER A 31 5.154 -2.826 10.632 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.267 -2.434 8.327 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.936 -2.803 7.941 1.00 0.00 H new ATOM 0 HG SER A 31 3.049 -4.359 9.396 1.00 0.00 H new ATOM 454 N PHE A 32 5.056 0.045 8.997 1.00 0.00 N ATOM 455 CA PHE A 32 5.866 1.183 8.576 1.00 0.00 C ATOM 456 C PHE A 32 6.475 1.892 9.783 1.00 0.00 C ATOM 457 O PHE A 32 7.696 1.962 9.925 1.00 0.00 O ATOM 458 CB PHE A 32 5.022 2.166 7.764 1.00 0.00 C ATOM 459 CG PHE A 32 5.824 3.269 7.135 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.613 3.022 6.022 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.791 4.551 7.655 1.00 0.00 C ATOM 462 CE1 PHE A 32 7.353 4.034 5.441 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.528 5.568 7.079 1.00 0.00 C ATOM 464 CZ PHE A 32 7.311 5.309 5.971 1.00 0.00 C ATOM 0 H PHE A 32 4.059 0.143 8.804 1.00 0.00 H new ATOM 0 HA PHE A 32 6.676 0.809 7.949 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.495 1.620 6.982 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.264 2.604 8.413 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.650 2.027 5.604 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.182 4.759 8.522 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.963 3.829 4.574 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.492 6.564 7.495 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.889 6.102 5.520 1.00 0.00 H new ATOM 474 N LEU A 33 5.614 2.419 10.646 1.00 0.00 N ATOM 475 CA LEU A 33 6.065 3.126 11.840 1.00 0.00 C ATOM 476 C LEU A 33 7.221 2.386 12.506 1.00 0.00 C ATOM 477 O LEU A 33 8.148 3.003 13.032 1.00 0.00 O ATOM 478 CB LEU A 33 4.909 3.285 12.829 1.00 0.00 C ATOM 479 CG LEU A 33 3.897 4.384 12.505 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.535 4.046 13.093 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.384 5.730 13.024 1.00 0.00 C ATOM 0 H LEU A 33 4.600 2.370 10.542 1.00 0.00 H new ATOM 0 HA LEU A 33 6.415 4.113 11.538 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.377 2.336 12.891 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.326 3.482 13.816 1.00 0.00 H new ATOM 0 HG LEU A 33 3.797 4.450 11.422 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.828 4.840 12.852 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.181 3.105 12.673 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.619 3.951 14.176 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.650 6.500 12.784 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.514 5.678 14.105 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.336 5.978 12.555 1.00 0.00 H new ATOM 493 N LYS A 34 7.161 1.058 12.480 1.00 0.00 N ATOM 494 CA LYS A 34 8.202 0.233 13.078 1.00 0.00 C ATOM 495 C LYS A 34 9.378 0.061 12.120 1.00 0.00 C ATOM 496 O LYS A 34 10.520 -0.101 12.548 1.00 0.00 O ATOM 497 CB LYS A 34 7.639 -1.138 13.461 1.00 0.00 C ATOM 498 CG LYS A 34 7.454 -2.071 12.278 1.00 0.00 C ATOM 499 CD LYS A 34 7.628 -3.526 12.683 1.00 0.00 C ATOM 500 CE LYS A 34 6.818 -4.454 11.789 1.00 0.00 C ATOM 501 NZ LYS A 34 5.448 -4.683 12.326 1.00 0.00 N ATOM 0 H LYS A 34 6.401 0.531 12.050 1.00 0.00 H new ATOM 0 HA LYS A 34 8.558 0.737 13.977 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.308 -1.608 14.182 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.679 -1.001 13.959 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.461 -1.927 11.852 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.175 -1.820 11.499 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.683 -3.796 12.629 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.318 -3.656 13.720 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.749 -4.027 10.789 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.335 -5.409 11.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.801 -4.905 11.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.466 -5.478 12.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.119 -3.826 12.814 1.00 0.00 H new ATOM 515 N SER A 35 9.089 0.101 10.823 1.00 0.00 N ATOM 516 CA SER A 35 10.122 -0.052 9.805 1.00 0.00 C ATOM 517 C SER A 35 9.673 0.557 8.482 1.00 0.00 C ATOM 518 O SER A 35 8.801 0.018 7.801 1.00 0.00 O ATOM 519 CB SER A 35 10.460 -1.532 9.610 1.00 0.00 C ATOM 520 OG SER A 35 11.794 -1.694 9.160 1.00 0.00 O ATOM 0 H SER A 35 8.149 0.238 10.453 1.00 0.00 H new ATOM 0 HA SER A 35 11.014 0.475 10.144 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.322 -2.067 10.550 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.773 -1.973 8.888 1.00 0.00 H new ATOM 0 HG SER A 35 11.987 -2.648 9.044 1.00 0.00 H new ATOM 526 N SER A 36 10.276 1.687 8.122 1.00 0.00 N ATOM 527 CA SER A 36 9.937 2.373 6.880 1.00 0.00 C ATOM 528 C SER A 36 9.988 1.411 5.696 1.00 0.00 C ATOM 529 O SER A 36 9.129 1.449 4.815 1.00 0.00 O ATOM 530 CB SER A 36 10.895 3.543 6.643 1.00 0.00 C ATOM 531 OG SER A 36 12.237 3.160 6.880 1.00 0.00 O ATOM 0 H SER A 36 11.001 2.146 8.673 1.00 0.00 H new ATOM 0 HA SER A 36 8.921 2.756 6.970 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.791 3.900 5.618 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.629 4.373 7.298 1.00 0.00 H new ATOM 0 HG SER A 36 12.829 3.925 6.720 1.00 0.00 H new ATOM 537 N PHE A 37 11.000 0.550 5.685 1.00 0.00 N ATOM 538 CA PHE A 37 11.165 -0.420 4.609 1.00 0.00 C ATOM 539 C PHE A 37 11.009 -1.844 5.135 1.00 0.00 C ATOM 540 O PHE A 37 11.916 -2.410 5.747 1.00 0.00 O ATOM 541 CB PHE A 37 12.535 -0.254 3.949 1.00 0.00 C ATOM 542 CG PHE A 37 12.558 0.795 2.875 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.600 2.140 3.203 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.540 0.436 1.537 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.620 3.107 2.216 1.00 0.00 C ATOM 546 CE2 PHE A 37 12.562 1.399 0.544 1.00 0.00 C ATOM 547 CZ PHE A 37 12.603 2.736 0.886 1.00 0.00 C ATOM 0 H PHE A 37 11.718 0.504 6.408 1.00 0.00 H new ATOM 0 HA PHE A 37 10.389 -0.238 3.866 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.269 0.003 4.713 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.841 -1.208 3.521 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.617 2.436 4.241 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.508 -0.609 1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.649 4.153 2.485 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.547 1.106 -0.495 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.622 3.491 0.114 1.00 0.00 H new ATOM 557 N PRO A 38 9.833 -2.441 4.890 1.00 0.00 N ATOM 558 CA PRO A 38 9.531 -3.806 5.330 1.00 0.00 C ATOM 559 C PRO A 38 10.332 -4.853 4.563 1.00 0.00 C ATOM 560 O PRO A 38 11.019 -4.535 3.592 1.00 0.00 O ATOM 561 CB PRO A 38 8.037 -3.952 5.032 1.00 0.00 C ATOM 562 CG PRO A 38 7.774 -2.983 3.932 1.00 0.00 C ATOM 563 CD PRO A 38 8.708 -1.827 4.167 1.00 0.00 C ATOM 0 HA PRO A 38 9.788 -3.963 6.378 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.791 -4.970 4.730 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.434 -3.726 5.911 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.955 -3.439 2.959 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.735 -2.654 3.942 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.031 -1.374 3.230 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.234 -1.040 4.754 1.00 0.00 H new ATOM 571 N THR A 39 10.240 -6.103 5.004 1.00 0.00 N ATOM 572 CA THR A 39 10.956 -7.197 4.360 1.00 0.00 C ATOM 573 C THR A 39 9.991 -8.150 3.662 1.00 0.00 C ATOM 574 O THR A 39 8.824 -8.248 4.035 1.00 0.00 O ATOM 575 CB THR A 39 11.801 -7.990 5.374 1.00 0.00 C ATOM 576 OG1 THR A 39 12.602 -8.961 4.691 1.00 0.00 O ATOM 577 CG2 THR A 39 10.910 -8.687 6.392 1.00 0.00 C ATOM 0 H THR A 39 9.676 -6.384 5.806 1.00 0.00 H new ATOM 0 HA THR A 39 11.619 -6.749 3.620 1.00 0.00 H new ATOM 0 HB THR A 39 12.449 -7.290 5.900 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.138 -9.460 5.343 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.529 -9.241 7.098 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.322 -7.944 6.930 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.240 -9.376 5.878 1.00 0.00 H new ATOM 585 N GLN A 40 10.490 -8.850 2.649 1.00 0.00 N ATOM 586 CA GLN A 40 9.672 -9.795 1.898 1.00 0.00 C ATOM 587 C GLN A 40 8.676 -10.500 2.815 1.00 0.00 C ATOM 588 O GLN A 40 7.468 -10.449 2.591 1.00 0.00 O ATOM 589 CB GLN A 40 10.558 -10.828 1.199 1.00 0.00 C ATOM 590 CG GLN A 40 11.579 -10.214 0.256 1.00 0.00 C ATOM 591 CD GLN A 40 10.994 -9.104 -0.596 1.00 0.00 C ATOM 592 OE1 GLN A 40 11.502 -7.983 -0.611 1.00 0.00 O ATOM 593 NE2 GLN A 40 9.917 -9.411 -1.310 1.00 0.00 N ATOM 0 H GLN A 40 11.456 -8.781 2.329 1.00 0.00 H new ATOM 0 HA GLN A 40 9.115 -9.237 1.146 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.080 -11.417 1.953 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.926 -11.517 0.638 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.413 -9.820 0.837 1.00 0.00 H new ATOM 0 HG3 GLN A 40 11.982 -10.991 -0.393 1.00 0.00 H new ATOM 0 HE21 GLN A 40 9.529 -10.353 -1.268 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.478 -8.705 -1.901 1.00 0.00 H new ATOM 602 N ALA A 41 9.194 -11.158 3.847 1.00 0.00 N ATOM 603 CA ALA A 41 8.349 -11.870 4.800 1.00 0.00 C ATOM 604 C ALA A 41 7.247 -10.967 5.340 1.00 0.00 C ATOM 605 O ALA A 41 6.066 -11.307 5.274 1.00 0.00 O ATOM 606 CB ALA A 41 9.191 -12.422 5.941 1.00 0.00 C ATOM 0 H ALA A 41 10.193 -11.213 4.045 1.00 0.00 H new ATOM 0 HA ALA A 41 7.875 -12.701 4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.548 -12.951 6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.937 -13.110 5.543 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.692 -11.601 6.454 1.00 0.00 H new ATOM 612 N GLU A 42 7.641 -9.816 5.874 1.00 0.00 N ATOM 613 CA GLU A 42 6.685 -8.865 6.429 1.00 0.00 C ATOM 614 C GLU A 42 5.587 -8.545 5.418 1.00 0.00 C ATOM 615 O GLU A 42 4.417 -8.862 5.635 1.00 0.00 O ATOM 616 CB GLU A 42 7.398 -7.576 6.847 1.00 0.00 C ATOM 617 CG GLU A 42 6.475 -6.550 7.485 1.00 0.00 C ATOM 618 CD GLU A 42 5.654 -7.129 8.621 1.00 0.00 C ATOM 619 OE1 GLU A 42 4.782 -7.979 8.348 1.00 0.00 O ATOM 620 OE2 GLU A 42 5.884 -6.730 9.781 1.00 0.00 O ATOM 0 H GLU A 42 8.615 -9.519 5.934 1.00 0.00 H new ATOM 0 HA GLU A 42 6.227 -9.320 7.307 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.194 -7.822 7.549 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.871 -7.132 5.971 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.069 -5.716 7.859 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.804 -6.148 6.725 1.00 0.00 H new ATOM 627 N LEU A 43 5.973 -7.917 4.314 1.00 0.00 N ATOM 628 CA LEU A 43 5.022 -7.552 3.268 1.00 0.00 C ATOM 629 C LEU A 43 4.070 -8.706 2.973 1.00 0.00 C ATOM 630 O LEU A 43 2.850 -8.549 3.033 1.00 0.00 O ATOM 631 CB LEU A 43 5.766 -7.152 1.993 1.00 0.00 C ATOM 632 CG LEU A 43 6.309 -5.723 1.953 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.253 -5.545 0.774 1.00 0.00 C ATOM 634 CD2 LEU A 43 5.168 -4.720 1.882 1.00 0.00 C ATOM 0 H LEU A 43 6.938 -7.649 4.119 1.00 0.00 H new ATOM 0 HA LEU A 43 4.437 -6.703 3.622 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.599 -7.840 1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.093 -7.288 1.146 1.00 0.00 H new ATOM 0 HG LEU A 43 6.868 -5.541 2.871 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.630 -4.522 0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.089 -6.239 0.869 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.718 -5.746 -0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.574 -3.709 1.854 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.581 -4.900 0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.531 -4.831 2.759 1.00 0.00 H new ATOM 646 N ASP A 44 4.635 -9.867 2.658 1.00 0.00 N ATOM 647 CA ASP A 44 3.836 -11.049 2.358 1.00 0.00 C ATOM 648 C ASP A 44 2.622 -11.135 3.280 1.00 0.00 C ATOM 649 O ASP A 44 1.516 -11.448 2.840 1.00 0.00 O ATOM 650 CB ASP A 44 4.685 -12.314 2.495 1.00 0.00 C ATOM 651 CG ASP A 44 4.058 -13.510 1.804 1.00 0.00 C ATOM 652 OD1 ASP A 44 2.813 -13.566 1.729 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.814 -14.390 1.338 1.00 0.00 O ATOM 0 H ASP A 44 5.643 -10.014 2.604 1.00 0.00 H new ATOM 0 HA ASP A 44 3.484 -10.966 1.330 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.674 -12.132 2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.826 -12.541 3.552 1.00 0.00 H new ATOM 658 N ARG A 45 2.839 -10.854 4.561 1.00 0.00 N ATOM 659 CA ARG A 45 1.765 -10.901 5.545 1.00 0.00 C ATOM 660 C ARG A 45 0.899 -9.647 5.466 1.00 0.00 C ATOM 661 O ARG A 45 -0.316 -9.704 5.662 1.00 0.00 O ATOM 662 CB ARG A 45 2.341 -11.048 6.954 1.00 0.00 C ATOM 663 CG ARG A 45 1.418 -11.776 7.918 1.00 0.00 C ATOM 664 CD ARG A 45 1.980 -11.782 9.331 1.00 0.00 C ATOM 665 NE ARG A 45 2.025 -10.441 9.908 1.00 0.00 N ATOM 666 CZ ARG A 45 2.065 -10.204 11.214 1.00 0.00 C ATOM 667 NH1 ARG A 45 2.067 -11.213 12.075 1.00 0.00 N ATOM 668 NH2 ARG A 45 2.105 -8.956 11.663 1.00 0.00 N ATOM 0 H ARG A 45 3.748 -10.592 4.941 1.00 0.00 H new ATOM 0 HA ARG A 45 1.141 -11.767 5.323 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.288 -11.585 6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.560 -10.057 7.353 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.439 -11.298 7.917 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.272 -12.802 7.579 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.369 -12.428 9.962 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.984 -12.206 9.320 1.00 0.00 H new ATOM 0 HE ARG A 45 2.026 -9.643 9.273 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.038 -12.174 11.735 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.098 -11.028 13.078 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.105 -8.177 11.005 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.136 -8.776 12.666 1.00 0.00 H new ATOM 682 N LEU A 46 1.532 -8.515 5.179 1.00 0.00 N ATOM 683 CA LEU A 46 0.822 -7.245 5.074 1.00 0.00 C ATOM 684 C LEU A 46 -0.275 -7.322 4.016 1.00 0.00 C ATOM 685 O LEU A 46 -1.427 -6.971 4.276 1.00 0.00 O ATOM 686 CB LEU A 46 1.797 -6.118 4.733 1.00 0.00 C ATOM 687 CG LEU A 46 2.960 -5.919 5.707 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.936 -4.885 5.169 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.445 -5.507 7.077 1.00 0.00 C ATOM 0 H LEU A 46 2.537 -8.451 5.015 1.00 0.00 H new ATOM 0 HA LEU A 46 0.359 -7.035 6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.208 -6.308 3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.236 -5.185 4.672 1.00 0.00 H new ATOM 0 HG LEU A 46 3.488 -6.867 5.810 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.756 -4.757 5.875 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.331 -5.222 4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.421 -3.934 5.035 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.287 -5.370 7.756 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.892 -4.572 6.992 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.787 -6.283 7.467 1.00 0.00 H new ATOM 701 N ARG A 47 0.091 -7.781 2.825 1.00 0.00 N ATOM 702 CA ARG A 47 -0.862 -7.903 1.728 1.00 0.00 C ATOM 703 C ARG A 47 -2.106 -8.667 2.171 1.00 0.00 C ATOM 704 O ARG A 47 -3.195 -8.100 2.265 1.00 0.00 O ATOM 705 CB ARG A 47 -0.213 -8.612 0.537 1.00 0.00 C ATOM 706 CG ARG A 47 0.854 -7.782 -0.158 1.00 0.00 C ATOM 707 CD ARG A 47 1.511 -8.555 -1.290 1.00 0.00 C ATOM 708 NE ARG A 47 2.078 -9.821 -0.832 1.00 0.00 N ATOM 709 CZ ARG A 47 2.313 -10.854 -1.633 1.00 0.00 C ATOM 710 NH1 ARG A 47 2.033 -10.771 -2.927 1.00 0.00 N ATOM 711 NH2 ARG A 47 2.829 -11.973 -1.142 1.00 0.00 N ATOM 0 H ARG A 47 1.040 -8.075 2.594 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.161 -6.899 1.426 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.231 -9.547 0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.986 -8.873 -0.185 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.407 -6.869 -0.551 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.611 -7.481 0.566 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.776 -8.749 -2.071 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.297 -7.946 -1.736 1.00 0.00 H new ATOM 0 HE ARG A 47 2.306 -9.917 0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.636 -9.912 -3.309 1.00 0.00 H new ATOM 0 HH12 ARG A 47 2.214 -11.566 -3.540 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.046 -12.041 -0.148 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.009 -12.765 -1.759 1.00 0.00 H new ATOM 725 N VAL A 48 -1.937 -9.957 2.444 1.00 0.00 N ATOM 726 CA VAL A 48 -3.045 -10.800 2.878 1.00 0.00 C ATOM 727 C VAL A 48 -3.781 -10.174 4.058 1.00 0.00 C ATOM 728 O VAL A 48 -5.006 -10.069 4.053 1.00 0.00 O ATOM 729 CB VAL A 48 -2.561 -12.206 3.276 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.337 -12.113 4.176 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.677 -12.981 3.957 1.00 0.00 C ATOM 0 H VAL A 48 -1.042 -10.442 2.372 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.726 -10.887 2.032 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.278 -12.744 2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.008 -13.116 4.448 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.535 -11.599 3.647 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.591 -11.557 5.079 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -3.317 -13.972 4.231 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.994 -12.449 4.854 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.522 -13.078 3.275 1.00 0.00 H new ATOM 741 N GLU A 49 -3.022 -9.760 5.069 1.00 0.00 N ATOM 742 CA GLU A 49 -3.602 -9.145 6.257 1.00 0.00 C ATOM 743 C GLU A 49 -4.552 -8.014 5.874 1.00 0.00 C ATOM 744 O GLU A 49 -5.752 -8.077 6.144 1.00 0.00 O ATOM 745 CB GLU A 49 -2.499 -8.612 7.173 1.00 0.00 C ATOM 746 CG GLU A 49 -1.761 -9.700 7.936 1.00 0.00 C ATOM 747 CD GLU A 49 -2.442 -10.061 9.241 1.00 0.00 C ATOM 748 OE1 GLU A 49 -2.233 -9.338 10.237 1.00 0.00 O ATOM 749 OE2 GLU A 49 -3.182 -11.067 9.268 1.00 0.00 O ATOM 0 H GLU A 49 -2.005 -9.840 5.088 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.169 -9.908 6.790 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.782 -8.050 6.575 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.937 -7.913 7.886 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.686 -10.590 7.311 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -0.743 -9.368 8.141 1.00 0.00 H new ATOM 756 N THR A 50 -4.006 -6.977 5.245 1.00 0.00 N ATOM 757 CA THR A 50 -4.803 -5.831 4.828 1.00 0.00 C ATOM 758 C THR A 50 -5.670 -6.173 3.621 1.00 0.00 C ATOM 759 O THR A 50 -6.486 -5.364 3.179 1.00 0.00 O ATOM 760 CB THR A 50 -3.911 -4.624 4.479 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.070 -4.943 3.365 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.055 -4.222 5.670 1.00 0.00 C ATOM 0 H THR A 50 -3.015 -6.908 5.014 1.00 0.00 H new ATOM 0 HA THR A 50 -5.444 -5.569 5.670 1.00 0.00 H new ATOM 0 HB THR A 50 -4.557 -3.786 4.217 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.442 -5.650 3.621 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.434 -3.368 5.400 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.699 -3.952 6.507 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.417 -5.058 5.958 1.00 0.00 H new ATOM 770 N LYS A 51 -5.490 -7.378 3.093 1.00 0.00 N ATOM 771 CA LYS A 51 -6.256 -7.831 1.938 1.00 0.00 C ATOM 772 C LYS A 51 -5.967 -6.960 0.718 1.00 0.00 C ATOM 773 O LYS A 51 -6.879 -6.594 -0.025 1.00 0.00 O ATOM 774 CB LYS A 51 -7.753 -7.806 2.253 1.00 0.00 C ATOM 775 CG LYS A 51 -8.143 -8.691 3.423 1.00 0.00 C ATOM 776 CD LYS A 51 -8.363 -10.130 2.986 1.00 0.00 C ATOM 777 CE LYS A 51 -9.317 -10.858 3.919 1.00 0.00 C ATOM 778 NZ LYS A 51 -10.709 -10.341 3.802 1.00 0.00 N ATOM 0 H LYS A 51 -4.819 -8.060 3.447 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.955 -8.854 1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.053 -6.781 2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.307 -8.122 1.369 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.362 -8.656 4.183 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.053 -8.307 3.883 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.762 -10.146 1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.407 -10.653 2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.305 -11.924 3.691 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.974 -10.748 4.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.377 -11.062 4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.809 -9.480 4.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.915 -10.120 2.807 1.00 0.00 H new ATOM 792 N LEU A 52 -4.696 -6.633 0.518 1.00 0.00 N ATOM 793 CA LEU A 52 -4.288 -5.806 -0.612 1.00 0.00 C ATOM 794 C LEU A 52 -3.196 -6.496 -1.425 1.00 0.00 C ATOM 795 O LEU A 52 -2.641 -7.509 -1.002 1.00 0.00 O ATOM 796 CB LEU A 52 -3.790 -4.446 -0.121 1.00 0.00 C ATOM 797 CG LEU A 52 -4.753 -3.661 0.770 1.00 0.00 C ATOM 798 CD1 LEU A 52 -4.015 -2.556 1.511 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.893 -3.083 -0.055 1.00 0.00 C ATOM 0 H LEU A 52 -3.930 -6.928 1.123 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.156 -5.658 -1.254 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.861 -4.598 0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.550 -3.834 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.175 -4.345 1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.717 -2.008 2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.235 -2.994 2.134 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.564 -1.873 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.568 -2.528 0.596 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.489 -2.414 -0.815 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.439 -3.893 -0.538 1.00 0.00 H new ATOM 811 N SER A 53 -2.893 -5.939 -2.593 1.00 0.00 N ATOM 812 CA SER A 53 -1.871 -6.501 -3.466 1.00 0.00 C ATOM 813 C SER A 53 -0.536 -5.787 -3.270 1.00 0.00 C ATOM 814 O SER A 53 -0.496 -4.583 -3.019 1.00 0.00 O ATOM 815 CB SER A 53 -2.306 -6.399 -4.929 1.00 0.00 C ATOM 816 OG SER A 53 -3.428 -7.225 -5.185 1.00 0.00 O ATOM 0 H SER A 53 -3.342 -5.098 -2.956 1.00 0.00 H new ATOM 0 HA SER A 53 -1.744 -7.552 -3.205 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.550 -5.364 -5.168 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.480 -6.690 -5.578 1.00 0.00 H new ATOM 0 HG SER A 53 -3.688 -7.141 -6.126 1.00 0.00 H new ATOM 822 N ARG A 54 0.553 -6.539 -3.387 1.00 0.00 N ATOM 823 CA ARG A 54 1.889 -5.980 -3.220 1.00 0.00 C ATOM 824 C ARG A 54 1.950 -4.550 -3.752 1.00 0.00 C ATOM 825 O ARG A 54 2.394 -3.637 -3.057 1.00 0.00 O ATOM 826 CB ARG A 54 2.922 -6.847 -3.941 1.00 0.00 C ATOM 827 CG ARG A 54 4.271 -6.898 -3.241 1.00 0.00 C ATOM 828 CD ARG A 54 4.926 -5.527 -3.196 1.00 0.00 C ATOM 829 NE ARG A 54 5.138 -4.978 -4.533 1.00 0.00 N ATOM 830 CZ ARG A 54 5.996 -3.999 -4.798 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.719 -3.466 -3.823 1.00 0.00 N ATOM 832 NH2 ARG A 54 6.133 -3.553 -6.040 1.00 0.00 N ATOM 0 H ARG A 54 0.537 -7.537 -3.597 1.00 0.00 H new ATOM 0 HA ARG A 54 2.118 -5.964 -2.154 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.532 -7.861 -4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.061 -6.465 -4.952 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.142 -7.274 -2.226 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.925 -7.598 -3.760 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.301 -4.845 -2.619 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.882 -5.599 -2.678 1.00 0.00 H new ATOM 0 HE ARG A 54 4.598 -5.368 -5.305 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.617 -3.808 -2.867 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.377 -2.714 -4.029 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.579 -3.962 -6.793 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.792 -2.801 -6.242 1.00 0.00 H new ATOM 846 N ARG A 55 1.501 -4.366 -4.989 1.00 0.00 N ATOM 847 CA ARG A 55 1.505 -3.050 -5.615 1.00 0.00 C ATOM 848 C ARG A 55 0.777 -2.031 -4.745 1.00 0.00 C ATOM 849 O ARG A 55 1.332 -0.990 -4.394 1.00 0.00 O ATOM 850 CB ARG A 55 0.853 -3.115 -6.997 1.00 0.00 C ATOM 851 CG ARG A 55 1.562 -4.052 -7.962 1.00 0.00 C ATOM 852 CD ARG A 55 1.235 -3.715 -9.408 1.00 0.00 C ATOM 853 NE ARG A 55 1.921 -4.600 -10.345 1.00 0.00 N ATOM 854 CZ ARG A 55 1.543 -5.851 -10.587 1.00 0.00 C ATOM 855 NH1 ARG A 55 0.489 -6.360 -9.964 1.00 0.00 N ATOM 856 NH2 ARG A 55 2.219 -6.594 -11.454 1.00 0.00 N ATOM 0 H ARG A 55 1.130 -5.112 -5.577 1.00 0.00 H new ATOM 0 HA ARG A 55 2.542 -2.733 -5.725 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -0.182 -3.437 -6.886 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.831 -2.113 -7.426 1.00 0.00 H new ATOM 0 HG2 ARG A 55 2.639 -3.988 -7.807 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.270 -5.081 -7.752 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.158 -3.788 -9.563 1.00 0.00 H new ATOM 0 HD3 ARG A 55 1.517 -2.682 -9.612 1.00 0.00 H new ATOM 0 HE ARG A 55 2.735 -4.238 -10.841 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -0.033 -5.791 -9.298 1.00 0.00 H new ATOM 0 HH12 ARG A 55 0.201 -7.320 -10.151 1.00 0.00 H new ATOM 0 HH21 ARG A 55 3.030 -6.205 -11.936 1.00 0.00 H new ATOM 0 HH22 ARG A 55 1.928 -7.554 -11.639 1.00 0.00 H new ATOM 870 N GLU A 56 -0.470 -2.338 -4.401 1.00 0.00 N ATOM 871 CA GLU A 56 -1.276 -1.449 -3.572 1.00 0.00 C ATOM 872 C GLU A 56 -0.448 -0.876 -2.425 1.00 0.00 C ATOM 873 O GLU A 56 -0.357 0.341 -2.258 1.00 0.00 O ATOM 874 CB GLU A 56 -2.491 -2.195 -3.016 1.00 0.00 C ATOM 875 CG GLU A 56 -3.474 -2.638 -4.086 1.00 0.00 C ATOM 876 CD GLU A 56 -4.869 -2.867 -3.538 1.00 0.00 C ATOM 877 OE1 GLU A 56 -5.089 -3.913 -2.892 1.00 0.00 O ATOM 878 OE2 GLU A 56 -5.741 -1.999 -3.754 1.00 0.00 O ATOM 0 H GLU A 56 -0.944 -3.196 -4.684 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.620 -0.624 -4.196 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.148 -3.070 -2.464 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.007 -1.551 -2.304 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.516 -1.883 -4.871 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.113 -3.557 -4.547 1.00 0.00 H new ATOM 885 N ILE A 57 0.152 -1.761 -1.637 1.00 0.00 N ATOM 886 CA ILE A 57 0.972 -1.345 -0.506 1.00 0.00 C ATOM 887 C ILE A 57 2.095 -0.415 -0.954 1.00 0.00 C ATOM 888 O ILE A 57 2.248 0.687 -0.426 1.00 0.00 O ATOM 889 CB ILE A 57 1.585 -2.557 0.221 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.482 -3.479 0.742 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.478 -2.093 1.364 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.995 -4.802 1.265 1.00 0.00 C ATOM 0 H ILE A 57 0.086 -2.771 -1.761 1.00 0.00 H new ATOM 0 HA ILE A 57 0.314 -0.813 0.182 1.00 0.00 H new ATOM 0 HB ILE A 57 2.195 -3.116 -0.488 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.060 -2.969 1.538 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.232 -3.667 -0.060 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.904 -2.960 1.868 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.282 -1.472 0.969 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.888 -1.514 2.074 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.157 -5.403 1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.512 -5.333 0.466 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.686 -4.624 2.089 1.00 0.00 H new ATOM 904 N ASP A 58 2.875 -0.865 -1.931 1.00 0.00 N ATOM 905 CA ASP A 58 3.981 -0.071 -2.452 1.00 0.00 C ATOM 906 C ASP A 58 3.585 1.398 -2.574 1.00 0.00 C ATOM 907 O ASP A 58 4.342 2.288 -2.186 1.00 0.00 O ATOM 908 CB ASP A 58 4.423 -0.606 -3.814 1.00 0.00 C ATOM 909 CG ASP A 58 5.238 0.403 -4.597 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.463 0.486 -4.363 1.00 0.00 O ATOM 911 OD2 ASP A 58 4.654 1.111 -5.443 1.00 0.00 O ATOM 0 H ASP A 58 2.762 -1.775 -2.378 1.00 0.00 H new ATOM 0 HA ASP A 58 4.813 -0.148 -1.752 1.00 0.00 H new ATOM 0 HB2 ASP A 58 5.012 -1.512 -3.671 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.543 -0.886 -4.394 1.00 0.00 H new ATOM 916 N SER A 59 2.397 1.643 -3.117 1.00 0.00 N ATOM 917 CA SER A 59 1.905 3.004 -3.294 1.00 0.00 C ATOM 918 C SER A 59 1.742 3.703 -1.948 1.00 0.00 C ATOM 919 O SER A 59 2.112 4.866 -1.792 1.00 0.00 O ATOM 920 CB SER A 59 0.570 2.992 -4.041 1.00 0.00 C ATOM 921 OG SER A 59 -0.003 4.288 -4.084 1.00 0.00 O ATOM 0 H SER A 59 1.758 0.917 -3.442 1.00 0.00 H new ATOM 0 HA SER A 59 2.638 3.556 -3.883 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.721 2.624 -5.056 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.118 2.303 -3.551 1.00 0.00 H new ATOM 0 HG SER A 59 -0.854 4.253 -4.568 1.00 0.00 H new ATOM 927 N TRP A 60 1.186 2.985 -0.981 1.00 0.00 N ATOM 928 CA TRP A 60 0.973 3.535 0.354 1.00 0.00 C ATOM 929 C TRP A 60 2.291 3.976 0.977 1.00 0.00 C ATOM 930 O TRP A 60 2.427 5.117 1.424 1.00 0.00 O ATOM 931 CB TRP A 60 0.291 2.500 1.252 1.00 0.00 C ATOM 932 CG TRP A 60 -0.203 3.071 2.546 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.435 3.607 2.788 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.526 3.164 3.775 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.517 4.029 4.093 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.328 3.767 4.720 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.814 2.796 4.171 1.00 0.00 C ATOM 938 CZ2 TRP A 60 0.068 4.010 6.033 1.00 0.00 C ATOM 939 CZ3 TRP A 60 2.206 3.038 5.473 1.00 0.00 C ATOM 940 CH2 TRP A 60 1.336 3.638 6.392 1.00 0.00 C ATOM 0 H TRP A 60 0.874 2.021 -1.095 1.00 0.00 H new ATOM 0 HA TRP A 60 0.326 4.408 0.261 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.548 2.059 0.714 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.993 1.694 1.463 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.229 3.688 2.060 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.331 4.466 4.525 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.492 2.330 3.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.601 4.475 6.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 3.201 2.760 5.788 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.672 3.811 7.404 1.00 0.00 H new ATOM 951 N PHE A 61 3.263 3.071 1.003 1.00 0.00 N ATOM 952 CA PHE A 61 4.572 3.369 1.573 1.00 0.00 C ATOM 953 C PHE A 61 5.266 4.479 0.789 1.00 0.00 C ATOM 954 O PHE A 61 5.832 5.403 1.372 1.00 0.00 O ATOM 955 CB PHE A 61 5.446 2.113 1.581 1.00 0.00 C ATOM 956 CG PHE A 61 5.101 1.150 2.681 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.853 0.553 2.731 1.00 0.00 C ATOM 958 CD2 PHE A 61 6.028 0.843 3.666 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.533 -0.334 3.743 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.714 -0.042 4.680 1.00 0.00 C ATOM 961 CZ PHE A 61 4.465 -0.631 4.718 1.00 0.00 C ATOM 0 H PHE A 61 3.169 2.124 0.636 1.00 0.00 H new ATOM 0 HA PHE A 61 4.426 3.708 2.598 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.348 1.606 0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.491 2.408 1.681 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.121 0.782 1.971 1.00 0.00 H new ATOM 0 HD2 PHE A 61 7.006 1.301 3.640 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.556 -0.794 3.771 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.444 -0.273 5.442 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.218 -1.323 5.509 1.00 0.00 H new ATOM 971 N SER A 62 5.217 4.380 -0.536 1.00 0.00 N ATOM 972 CA SER A 62 5.844 5.373 -1.400 1.00 0.00 C ATOM 973 C SER A 62 5.559 6.786 -0.900 1.00 0.00 C ATOM 974 O SER A 62 6.473 7.594 -0.738 1.00 0.00 O ATOM 975 CB SER A 62 5.344 5.218 -2.838 1.00 0.00 C ATOM 976 OG SER A 62 6.194 5.892 -3.749 1.00 0.00 O ATOM 0 H SER A 62 4.750 3.622 -1.034 1.00 0.00 H new ATOM 0 HA SER A 62 6.921 5.209 -1.378 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.294 4.160 -3.097 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.332 5.614 -2.919 1.00 0.00 H new ATOM 0 HG SER A 62 5.854 5.776 -4.661 1.00 0.00 H new ATOM 982 N GLU A 63 4.285 7.075 -0.658 1.00 0.00 N ATOM 983 CA GLU A 63 3.878 8.391 -0.176 1.00 0.00 C ATOM 984 C GLU A 63 4.153 8.532 1.318 1.00 0.00 C ATOM 985 O GLU A 63 4.698 9.540 1.768 1.00 0.00 O ATOM 986 CB GLU A 63 2.393 8.625 -0.458 1.00 0.00 C ATOM 987 CG GLU A 63 2.123 9.269 -1.808 1.00 0.00 C ATOM 988 CD GLU A 63 2.109 10.784 -1.739 1.00 0.00 C ATOM 989 OE1 GLU A 63 3.102 11.365 -1.256 1.00 0.00 O ATOM 990 OE2 GLU A 63 1.103 11.387 -2.168 1.00 0.00 O ATOM 0 H GLU A 63 3.517 6.417 -0.787 1.00 0.00 H new ATOM 0 HA GLU A 63 4.463 9.142 -0.707 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.868 7.671 -0.409 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.978 9.258 0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.885 8.948 -2.518 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.164 8.917 -2.189 1.00 0.00 H new ATOM 997 N ARG A 64 3.770 7.515 2.083 1.00 0.00 N ATOM 998 CA ARG A 64 3.973 7.526 3.526 1.00 0.00 C ATOM 999 C ARG A 64 5.367 8.039 3.877 1.00 0.00 C ATOM 1000 O ARG A 64 5.546 8.760 4.857 1.00 0.00 O ATOM 1001 CB ARG A 64 3.777 6.121 4.102 1.00 0.00 C ATOM 1002 CG ARG A 64 3.394 6.114 5.572 1.00 0.00 C ATOM 1003 CD ARG A 64 2.077 6.834 5.810 1.00 0.00 C ATOM 1004 NE ARG A 64 1.567 6.613 7.161 1.00 0.00 N ATOM 1005 CZ ARG A 64 0.732 7.442 7.775 1.00 0.00 C ATOM 1006 NH1 ARG A 64 0.313 8.542 7.164 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.313 7.172 9.005 1.00 0.00 N ATOM 0 H ARG A 64 3.317 6.673 1.727 1.00 0.00 H new ATOM 0 HA ARG A 64 3.236 8.198 3.964 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.003 5.608 3.531 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.698 5.553 3.972 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.316 5.085 5.923 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.181 6.591 6.156 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.213 7.903 5.645 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.340 6.491 5.084 1.00 0.00 H new ATOM 0 HE ARG A 64 1.869 5.776 7.660 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.632 8.753 6.219 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.329 9.176 7.639 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.633 6.327 9.479 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.329 7.809 9.477 1.00 0.00 H new ATOM 1021 N ARG A 65 6.352 7.661 3.067 1.00 0.00 N ATOM 1022 CA ARG A 65 7.730 8.082 3.292 1.00 0.00 C ATOM 1023 C ARG A 65 7.896 9.572 3.005 1.00 0.00 C ATOM 1024 O ARG A 65 8.567 10.287 3.751 1.00 0.00 O ATOM 1025 CB ARG A 65 8.683 7.272 2.410 1.00 0.00 C ATOM 1026 CG ARG A 65 9.155 5.979 3.052 1.00 0.00 C ATOM 1027 CD ARG A 65 10.165 5.257 2.173 1.00 0.00 C ATOM 1028 NE ARG A 65 9.529 4.603 1.033 1.00 0.00 N ATOM 1029 CZ ARG A 65 8.878 3.449 1.117 1.00 0.00 C ATOM 1030 NH1 ARG A 65 8.776 2.824 2.284 1.00 0.00 N ATOM 1031 NH2 ARG A 65 8.325 2.916 0.035 1.00 0.00 N ATOM 0 H ARG A 65 6.221 7.065 2.250 1.00 0.00 H new ATOM 0 HA ARG A 65 7.973 7.902 4.339 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.185 7.040 1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.551 7.886 2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.604 6.195 4.021 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.300 5.329 3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.908 5.969 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.697 4.514 2.767 1.00 0.00 H new ATOM 0 HE ARG A 65 9.588 5.058 0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.198 3.230 3.119 1.00 0.00 H new ATOM 0 HH12 ARG A 65 8.275 1.938 2.346 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.400 3.393 -0.864 1.00 0.00 H new ATOM 0 HH22 ARG A 65 7.825 2.029 0.102 1.00 0.00 H new