USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 225 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 20 MET CE :methyl 147:sc= -0.132 (180deg=-1.06) USER MOD Single : A 34 SER OG : rot 180:sc= -0.303 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.0289 X(o=-0.029,f=-0.18) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 34:sc= 0.808 USER MOD Single : A 47 ASN : amide:sc= -0.0473 X(o=-0.047,f=0) USER MOD ----------------------------------------------------------------- ATOM 261 N ARG A 17 60.358 -5.951 41.316 1.00-10.00 N ATOM 262 CA ARG A 17 59.367 -4.895 41.738 1.00-10.00 C ATOM 263 C ARG A 17 59.072 -4.925 43.257 1.00-10.00 C ATOM 264 O ARG A 17 58.833 -3.891 43.855 1.00-10.00 O ATOM 265 CB ARG A 17 58.055 -5.116 40.976 1.00-10.00 C ATOM 266 CG ARG A 17 57.098 -3.947 41.239 1.00-10.00 C ATOM 267 CD ARG A 17 56.047 -4.358 42.280 1.00-10.00 C ATOM 268 NE ARG A 17 56.154 -3.471 43.478 1.00-10.00 N ATOM 269 CZ ARG A 17 55.212 -3.475 44.387 1.00-10.00 C ATOM 270 NH1 ARG A 17 55.279 -4.305 45.397 1.00-10.00 N ATOM 271 NH2 ARG A 17 54.210 -2.640 44.292 1.00-10.00 N ATOM 0 HA ARG A 17 59.805 -3.924 41.508 1.00-10.00 H new ATOM 0 HB2 ARG A 17 58.254 -5.202 39.908 1.00-10.00 H new ATOM 0 HB3 ARG A 17 57.595 -6.053 41.290 1.00-10.00 H new ATOM 0 HG2 ARG A 17 57.656 -3.081 41.595 1.00-10.00 H new ATOM 0 HG3 ARG A 17 56.608 -3.651 40.312 1.00-10.00 H new ATOM 0 HD2 ARG A 17 55.048 -4.287 41.850 1.00-10.00 H new ATOM 0 HD3 ARG A 17 56.196 -5.398 42.571 1.00-10.00 H new ATOM 0 HE ARG A 17 56.964 -2.860 43.588 1.00-10.00 H new ATOM 0 HH11 ARG A 17 56.066 -4.949 45.476 1.00-10.00 H new ATOM 0 HH12 ARG A 17 54.545 -4.307 46.105 1.00-10.00 H new ATOM 0 HH21 ARG A 17 54.163 -1.987 43.510 1.00-10.00 H new ATOM 0 HH22 ARG A 17 53.475 -2.642 45.000 1.00-10.00 H new ATOM 285 N GLU A 18 59.040 -6.088 43.871 1.00-10.00 N ATOM 286 CA GLU A 18 58.702 -6.180 45.337 1.00-10.00 C ATOM 287 C GLU A 18 59.587 -5.273 46.223 1.00-10.00 C ATOM 288 O GLU A 18 59.104 -4.308 46.790 1.00-10.00 O ATOM 289 CB GLU A 18 58.851 -7.635 45.801 1.00-10.00 C ATOM 290 CG GLU A 18 57.740 -7.974 46.804 1.00-10.00 C ATOM 291 CD GLU A 18 57.906 -7.132 48.075 1.00-10.00 C ATOM 292 OE1 GLU A 18 58.770 -7.461 48.874 1.00-10.00 O ATOM 293 OE2 GLU A 18 57.167 -6.172 48.229 1.00-10.00 O ATOM 0 H GLU A 18 59.234 -6.982 43.420 1.00-10.00 H new ATOM 0 HA GLU A 18 57.674 -5.834 45.449 1.00-10.00 H new ATOM 0 HB2 GLU A 18 58.799 -8.307 44.945 1.00-10.00 H new ATOM 0 HB3 GLU A 18 59.828 -7.782 46.262 1.00-10.00 H new ATOM 0 HG2 GLU A 18 56.764 -7.784 46.357 1.00-10.00 H new ATOM 0 HG3 GLU A 18 57.775 -9.035 47.053 1.00-10.00 H new ATOM 300 N ARG A 19 60.853 -5.593 46.384 1.00-10.00 N ATOM 301 CA ARG A 19 61.742 -4.767 47.277 1.00-10.00 C ATOM 302 C ARG A 19 62.080 -3.398 46.649 1.00-10.00 C ATOM 303 O ARG A 19 62.525 -2.495 47.338 1.00-10.00 O ATOM 304 CB ARG A 19 63.037 -5.544 47.562 1.00-10.00 C ATOM 305 CG ARG A 19 63.959 -5.503 46.338 1.00-10.00 C ATOM 306 CD ARG A 19 64.998 -4.393 46.520 1.00-10.00 C ATOM 307 NE ARG A 19 66.314 -4.992 46.883 1.00-10.00 N ATOM 308 CZ ARG A 19 67.421 -4.411 46.506 1.00-10.00 C ATOM 309 NH1 ARG A 19 67.884 -4.609 45.301 1.00-10.00 N ATOM 310 NH2 ARG A 19 68.065 -3.631 47.337 1.00-10.00 N ATOM 0 H ARG A 19 61.310 -6.388 45.938 1.00-10.00 H new ATOM 0 HA ARG A 19 61.204 -4.577 48.206 1.00-10.00 H new ATOM 0 HB2 ARG A 19 63.546 -5.113 48.424 1.00-10.00 H new ATOM 0 HB3 ARG A 19 62.801 -6.578 47.815 1.00-10.00 H new ATOM 0 HG2 ARG A 19 64.456 -6.465 46.211 1.00-10.00 H new ATOM 0 HG3 ARG A 19 63.375 -5.325 45.435 1.00-10.00 H new ATOM 0 HD2 ARG A 19 65.092 -3.815 45.601 1.00-10.00 H new ATOM 0 HD3 ARG A 19 64.674 -3.703 47.299 1.00-10.00 H new ATOM 0 HE ARG A 19 66.350 -5.855 47.425 1.00-10.00 H new ATOM 0 HH11 ARG A 19 67.381 -5.217 44.655 1.00-10.00 H new ATOM 0 HH12 ARG A 19 68.749 -4.155 45.006 1.00-10.00 H new ATOM 0 HH21 ARG A 19 67.702 -3.478 48.278 1.00-10.00 H new ATOM 0 HH22 ARG A 19 68.930 -3.177 47.044 1.00-10.00 H new ATOM 324 N MET A 20 61.897 -3.248 45.357 1.00-10.00 N ATOM 325 CA MET A 20 62.230 -1.955 44.667 1.00-10.00 C ATOM 326 C MET A 20 61.570 -0.745 45.358 1.00-10.00 C ATOM 327 O MET A 20 62.131 0.336 45.375 1.00-10.00 O ATOM 328 CB MET A 20 61.746 -2.024 43.215 1.00-10.00 C ATOM 329 CG MET A 20 62.505 -0.999 42.371 1.00-10.00 C ATOM 330 SD MET A 20 61.923 -1.076 40.659 1.00-10.00 S ATOM 331 CE MET A 20 60.270 -0.390 40.940 1.00-10.00 C ATOM 0 H MET A 20 61.527 -3.974 44.743 1.00-10.00 H new ATOM 0 HA MET A 20 63.311 -1.820 44.712 1.00-10.00 H new ATOM 0 HB2 MET A 20 61.903 -3.026 42.816 1.00-10.00 H new ATOM 0 HB3 MET A 20 60.675 -1.827 43.168 1.00-10.00 H new ATOM 0 HG2 MET A 20 62.353 0.003 42.773 1.00-10.00 H new ATOM 0 HG3 MET A 20 63.576 -1.200 42.412 1.00-10.00 H new ATOM 0 HE1 MET A 20 59.961 0.183 40.066 1.00-10.00 H new ATOM 0 HE2 MET A 20 59.563 -1.202 41.110 1.00-10.00 H new ATOM 0 HE3 MET A 20 60.290 0.262 41.813 1.00-10.00 H new ATOM 341 N ARG A 21 60.382 -0.907 45.895 1.00-10.00 N ATOM 342 CA ARG A 21 59.678 0.247 46.549 1.00-10.00 C ATOM 343 C ARG A 21 60.235 0.539 47.951 1.00-10.00 C ATOM 344 O ARG A 21 60.306 1.684 48.362 1.00-10.00 O ATOM 345 CB ARG A 21 58.184 -0.076 46.666 1.00-10.00 C ATOM 346 CG ARG A 21 57.370 1.223 46.619 1.00-10.00 C ATOM 347 CD ARG A 21 57.037 1.678 48.045 1.00-10.00 C ATOM 348 NE ARG A 21 56.425 3.038 48.005 1.00-10.00 N ATOM 349 CZ ARG A 21 57.172 4.100 48.166 1.00-10.00 C ATOM 350 NH1 ARG A 21 57.510 4.487 49.368 1.00-10.00 N ATOM 351 NH2 ARG A 21 57.579 4.776 47.123 1.00-10.00 N ATOM 0 H ARG A 21 59.869 -1.788 45.909 1.00-10.00 H new ATOM 0 HA ARG A 21 59.838 1.130 45.930 1.00-10.00 H new ATOM 0 HB2 ARG A 21 57.880 -0.737 45.854 1.00-10.00 H new ATOM 0 HB3 ARG A 21 57.988 -0.606 47.598 1.00-10.00 H new ATOM 0 HG2 ARG A 21 57.935 1.999 46.102 1.00-10.00 H new ATOM 0 HG3 ARG A 21 56.452 1.067 46.053 1.00-10.00 H new ATOM 0 HD2 ARG A 21 56.350 0.972 48.512 1.00-10.00 H new ATOM 0 HD3 ARG A 21 57.941 1.693 48.654 1.00-10.00 H new ATOM 0 HE ARG A 21 55.422 3.140 47.852 1.00-10.00 H new ATOM 0 HH11 ARG A 21 57.191 3.961 50.182 1.00-10.00 H new ATOM 0 HH12 ARG A 21 58.092 5.315 49.492 1.00-10.00 H new ATOM 0 HH21 ARG A 21 57.314 4.475 46.185 1.00-10.00 H new ATOM 0 HH22 ARG A 21 58.161 5.604 47.247 1.00-10.00 H new ATOM 365 N ARG A 22 60.598 -0.478 48.695 1.00-10.00 N ATOM 366 CA ARG A 22 61.114 -0.258 50.088 1.00-10.00 C ATOM 367 C ARG A 22 62.441 0.515 50.074 1.00-10.00 C ATOM 368 O ARG A 22 62.578 1.516 50.753 1.00-10.00 O ATOM 369 CB ARG A 22 61.309 -1.611 50.786 1.00-10.00 C ATOM 370 CG ARG A 22 61.688 -1.389 52.255 1.00-10.00 C ATOM 371 CD ARG A 22 60.501 -0.785 53.015 1.00-10.00 C ATOM 372 NE ARG A 22 60.995 0.198 54.025 1.00-10.00 N ATOM 373 CZ ARG A 22 61.440 1.368 53.642 1.00-10.00 C ATOM 374 NH1 ARG A 22 60.604 2.274 53.204 1.00-10.00 N ATOM 375 NH2 ARG A 22 62.720 1.632 53.708 1.00-10.00 N ATOM 0 H ARG A 22 60.560 -1.453 48.399 1.00-10.00 H new ATOM 0 HA ARG A 22 60.381 0.336 50.634 1.00-10.00 H new ATOM 0 HB2 ARG A 22 60.393 -2.199 50.722 1.00-10.00 H new ATOM 0 HB3 ARG A 22 62.089 -2.181 50.282 1.00-10.00 H new ATOM 0 HG2 ARG A 22 61.980 -2.335 52.711 1.00-10.00 H new ATOM 0 HG3 ARG A 22 62.549 -0.724 52.321 1.00-10.00 H new ATOM 0 HD2 ARG A 22 59.823 -0.294 52.317 1.00-10.00 H new ATOM 0 HD3 ARG A 22 59.934 -1.574 53.509 1.00-10.00 H new ATOM 0 HE ARG A 22 60.986 -0.043 55.016 1.00-10.00 H new ATOM 0 HH11 ARG A 22 59.606 2.069 53.161 1.00-10.00 H new ATOM 0 HH12 ARG A 22 60.950 3.186 52.906 1.00-10.00 H new ATOM 0 HH21 ARG A 22 63.369 0.927 54.057 1.00-10.00 H new ATOM 0 HH22 ARG A 22 63.069 2.543 53.410 1.00-10.00 H new ATOM 389 N ALA A 23 63.411 0.057 49.314 1.00-10.00 N ATOM 390 CA ALA A 23 64.747 0.748 49.254 1.00-10.00 C ATOM 391 C ALA A 23 65.320 0.951 50.677 1.00-10.00 C ATOM 392 O ALA A 23 64.807 0.416 51.645 1.00-10.00 O ATOM 393 CB ALA A 23 64.573 2.106 48.563 1.00-10.00 C ATOM 0 H ALA A 23 63.335 -0.773 48.727 1.00-10.00 H new ATOM 0 HA ALA A 23 65.446 0.130 48.690 1.00-10.00 H new ATOM 0 HB1 ALA A 23 65.535 2.615 48.514 1.00-10.00 H new ATOM 0 HB2 ALA A 23 64.191 1.954 47.553 1.00-10.00 H new ATOM 0 HB3 ALA A 23 63.869 2.715 49.130 1.00-10.00 H new ATOM 399 N GLU A 24 66.395 1.704 50.803 1.00-10.00 N ATOM 400 CA GLU A 24 67.013 1.929 52.149 1.00-10.00 C ATOM 401 C GLU A 24 66.622 3.317 52.683 1.00-10.00 C ATOM 402 O GLU A 24 66.783 4.308 51.991 1.00-10.00 O ATOM 403 CB GLU A 24 68.537 1.848 52.022 1.00-10.00 C ATOM 404 CG GLU A 24 69.010 0.443 52.409 1.00-10.00 C ATOM 405 CD GLU A 24 70.537 0.430 52.544 1.00-10.00 C ATOM 406 OE1 GLU A 24 71.020 0.716 53.628 1.00-10.00 O ATOM 407 OE2 GLU A 24 71.198 0.133 51.561 1.00-10.00 O ATOM 0 H GLU A 24 66.868 2.171 50.029 1.00-10.00 H new ATOM 0 HA GLU A 24 66.655 1.166 52.840 1.00-10.00 H new ATOM 0 HB2 GLU A 24 68.840 2.076 51.000 1.00-10.00 H new ATOM 0 HB3 GLU A 24 69.006 2.591 52.667 1.00-10.00 H new ATOM 0 HG2 GLU A 24 68.550 0.140 53.349 1.00-10.00 H new ATOM 0 HG3 GLU A 24 68.696 -0.278 51.654 1.00-10.00 H new ATOM 414 N PRO A 25 66.122 3.350 53.905 1.00-10.00 N ATOM 415 CA PRO A 25 65.704 4.606 54.563 1.00-10.00 C ATOM 416 C PRO A 25 66.918 5.365 55.124 1.00-10.00 C ATOM 417 O PRO A 25 67.020 6.571 54.988 1.00-10.00 O ATOM 418 CB PRO A 25 64.790 4.129 55.698 1.00-10.00 C ATOM 419 CG PRO A 25 65.180 2.661 55.988 1.00-10.00 C ATOM 420 CD PRO A 25 65.921 2.143 54.741 1.00-10.00 C ATOM 0 HA PRO A 25 65.211 5.297 53.879 1.00-10.00 H new ATOM 0 HB2 PRO A 25 64.919 4.747 56.586 1.00-10.00 H new ATOM 0 HB3 PRO A 25 63.742 4.202 55.409 1.00-10.00 H new ATOM 0 HG2 PRO A 25 65.817 2.597 56.870 1.00-10.00 H new ATOM 0 HG3 PRO A 25 64.294 2.058 56.190 1.00-10.00 H new ATOM 0 HD2 PRO A 25 66.872 1.681 55.007 1.00-10.00 H new ATOM 0 HD3 PRO A 25 65.336 1.388 54.216 1.00-10.00 H new ATOM 428 N ALA A 26 67.826 4.662 55.759 1.00-10.00 N ATOM 429 CA ALA A 26 69.037 5.318 56.350 1.00-10.00 C ATOM 430 C ALA A 26 69.968 5.819 55.240 1.00-10.00 C ATOM 431 O ALA A 26 70.216 5.130 54.266 1.00-10.00 O ATOM 432 CB ALA A 26 69.788 4.308 57.221 1.00-10.00 C ATOM 0 H ALA A 26 67.779 3.652 55.894 1.00-10.00 H new ATOM 0 HA ALA A 26 68.718 6.167 56.955 1.00-10.00 H new ATOM 0 HB1 ALA A 26 70.669 4.783 57.652 1.00-10.00 H new ATOM 0 HB2 ALA A 26 69.135 3.961 58.022 1.00-10.00 H new ATOM 0 HB3 ALA A 26 70.096 3.459 56.611 1.00-10.00 H new ATOM 438 N ALA A 27 70.486 7.016 55.391 1.00-10.00 N ATOM 439 CA ALA A 27 71.408 7.583 54.364 1.00-10.00 C ATOM 440 C ALA A 27 72.722 8.020 55.039 1.00-10.00 C ATOM 441 O ALA A 27 73.081 7.521 56.093 1.00-10.00 O ATOM 442 CB ALA A 27 70.732 8.788 53.699 1.00-10.00 C ATOM 0 H ALA A 27 70.306 7.626 56.189 1.00-10.00 H new ATOM 0 HA ALA A 27 71.633 6.831 53.608 1.00-10.00 H new ATOM 0 HB1 ALA A 27 71.398 9.210 52.946 1.00-10.00 H new ATOM 0 HB2 ALA A 27 69.804 8.469 53.224 1.00-10.00 H new ATOM 0 HB3 ALA A 27 70.512 9.544 54.453 1.00-10.00 H new ATOM 448 N ASP A 28 73.434 8.948 54.434 1.00-10.00 N ATOM 449 CA ASP A 28 74.730 9.444 55.009 1.00-10.00 C ATOM 450 C ASP A 28 75.615 8.260 55.447 1.00-10.00 C ATOM 451 O ASP A 28 76.048 8.177 56.585 1.00-10.00 O ATOM 452 CB ASP A 28 74.437 10.356 56.211 1.00-10.00 C ATOM 453 CG ASP A 28 73.641 11.584 55.750 1.00-10.00 C ATOM 454 OD1 ASP A 28 74.264 12.566 55.379 1.00-10.00 O ATOM 455 OD2 ASP A 28 72.422 11.523 55.779 1.00-10.00 O ATOM 0 H ASP A 28 73.167 9.388 53.553 1.00-10.00 H new ATOM 0 HA ASP A 28 75.266 10.008 54.245 1.00-10.00 H new ATOM 0 HB2 ASP A 28 73.873 9.808 56.966 1.00-10.00 H new ATOM 0 HB3 ASP A 28 75.371 10.670 56.677 1.00-10.00 H new ATOM 460 N GLY A 29 75.889 7.346 54.542 1.00-10.00 N ATOM 461 CA GLY A 29 76.747 6.168 54.881 1.00-10.00 C ATOM 462 C GLY A 29 77.747 5.917 53.745 1.00-10.00 C ATOM 463 O GLY A 29 78.322 6.844 53.201 1.00-10.00 O ATOM 0 H GLY A 29 75.552 7.368 53.579 1.00-10.00 H new ATOM 0 HA2 GLY A 29 77.280 6.350 55.815 1.00-10.00 H new ATOM 0 HA3 GLY A 29 76.126 5.285 55.035 1.00-10.00 H new ATOM 467 N VAL A 30 77.957 4.671 53.384 1.00-10.00 N ATOM 468 CA VAL A 30 78.919 4.348 52.279 1.00-10.00 C ATOM 469 C VAL A 30 78.465 3.077 51.545 1.00-10.00 C ATOM 470 O VAL A 30 78.161 2.068 52.160 1.00-10.00 O ATOM 471 CB VAL A 30 80.332 4.130 52.845 1.00-10.00 C ATOM 472 CG1 VAL A 30 80.997 5.483 53.105 1.00-10.00 C ATOM 473 CG2 VAL A 30 80.260 3.339 54.156 1.00-10.00 C ATOM 0 H VAL A 30 77.503 3.862 53.808 1.00-10.00 H new ATOM 0 HA VAL A 30 78.939 5.186 51.582 1.00-10.00 H new ATOM 0 HB VAL A 30 80.919 3.567 52.119 1.00-10.00 H new ATOM 0 HG11 VAL A 30 81.998 5.325 53.506 1.00-10.00 H new ATOM 0 HG12 VAL A 30 81.064 6.041 52.171 1.00-10.00 H new ATOM 0 HG13 VAL A 30 80.403 6.048 53.823 1.00-10.00 H new ATOM 0 HG21 VAL A 30 81.267 3.191 54.547 1.00-10.00 H new ATOM 0 HG22 VAL A 30 79.666 3.893 54.883 1.00-10.00 H new ATOM 0 HG23 VAL A 30 79.796 2.370 53.971 1.00-10.00 H new ATOM 483 N GLY A 31 78.421 3.125 50.234 1.00-10.00 N ATOM 484 CA GLY A 31 77.995 1.929 49.439 1.00-10.00 C ATOM 485 C GLY A 31 78.716 1.913 48.081 1.00-10.00 C ATOM 486 O GLY A 31 78.192 1.404 47.108 1.00-10.00 O ATOM 0 H GLY A 31 78.663 3.945 49.678 1.00-10.00 H new ATOM 0 HA2 GLY A 31 78.222 1.017 49.991 1.00-10.00 H new ATOM 0 HA3 GLY A 31 76.916 1.950 49.286 1.00-10.00 H new ATOM 490 N ALA A 32 79.913 2.465 48.016 1.00-10.00 N ATOM 491 CA ALA A 32 80.693 2.496 46.733 1.00-10.00 C ATOM 492 C ALA A 32 81.887 3.440 46.897 1.00-10.00 C ATOM 493 O ALA A 32 81.754 4.526 47.437 1.00-10.00 O ATOM 494 CB ALA A 32 79.811 3.010 45.590 1.00-10.00 C ATOM 0 H ALA A 32 80.385 2.900 48.809 1.00-10.00 H new ATOM 0 HA ALA A 32 81.034 1.487 46.500 1.00-10.00 H new ATOM 0 HB1 ALA A 32 80.388 3.028 44.665 1.00-10.00 H new ATOM 0 HB2 ALA A 32 78.951 2.351 45.469 1.00-10.00 H new ATOM 0 HB3 ALA A 32 79.466 4.018 45.822 1.00-10.00 H new ATOM 500 N ALA A 33 83.052 3.043 46.439 1.00-10.00 N ATOM 501 CA ALA A 33 84.242 3.933 46.578 1.00-10.00 C ATOM 502 C ALA A 33 84.216 5.007 45.487 1.00-10.00 C ATOM 503 O ALA A 33 84.119 6.184 45.786 1.00-10.00 O ATOM 504 CB ALA A 33 85.527 3.112 46.454 1.00-10.00 C ATOM 0 H ALA A 33 83.226 2.149 45.980 1.00-10.00 H new ATOM 0 HA ALA A 33 84.214 4.410 47.558 1.00-10.00 H new ATOM 0 HB1 ALA A 33 86.390 3.770 46.557 1.00-10.00 H new ATOM 0 HB2 ALA A 33 85.552 2.355 47.238 1.00-10.00 H new ATOM 0 HB3 ALA A 33 85.555 2.626 45.479 1.00-10.00 H new ATOM 510 N SER A 34 84.297 4.626 44.227 1.00-10.00 N ATOM 511 CA SER A 34 84.271 5.657 43.144 1.00-10.00 C ATOM 512 C SER A 34 82.816 6.001 42.781 1.00-10.00 C ATOM 513 O SER A 34 82.234 6.898 43.365 1.00-10.00 O ATOM 514 CB SER A 34 85.021 5.129 41.913 1.00-10.00 C ATOM 515 OG SER A 34 84.531 3.838 41.567 1.00-10.00 O ATOM 0 H SER A 34 84.379 3.660 43.911 1.00-10.00 H new ATOM 0 HA SER A 34 84.763 6.564 43.495 1.00-10.00 H new ATOM 0 HB2 SER A 34 84.891 5.814 41.075 1.00-10.00 H new ATOM 0 HB3 SER A 34 86.090 5.079 42.121 1.00-10.00 H new ATOM 0 HG SER A 34 85.011 3.506 40.780 1.00-10.00 H new ATOM 521 N ARG A 35 82.212 5.293 41.841 1.00-10.00 N ATOM 522 CA ARG A 35 80.790 5.593 41.481 1.00-10.00 C ATOM 523 C ARG A 35 79.855 4.480 41.989 1.00-10.00 C ATOM 524 O ARG A 35 79.378 4.525 43.106 1.00-10.00 O ATOM 525 CB ARG A 35 80.668 5.725 39.958 1.00-10.00 C ATOM 526 CG ARG A 35 81.173 7.101 39.518 1.00-10.00 C ATOM 527 CD ARG A 35 80.830 7.326 38.043 1.00-10.00 C ATOM 528 NE ARG A 35 82.075 7.251 37.227 1.00-10.00 N ATOM 529 CZ ARG A 35 82.497 6.097 36.783 1.00-10.00 C ATOM 530 NH1 ARG A 35 82.079 5.650 35.627 1.00-10.00 N ATOM 531 NH2 ARG A 35 83.334 5.389 37.497 1.00-10.00 N ATOM 0 H ARG A 35 82.642 4.531 41.317 1.00-10.00 H new ATOM 0 HA ARG A 35 80.496 6.530 41.954 1.00-10.00 H new ATOM 0 HB2 ARG A 35 81.245 4.941 39.468 1.00-10.00 H new ATOM 0 HB3 ARG A 35 79.630 5.594 39.654 1.00-10.00 H new ATOM 0 HG2 ARG A 35 80.718 7.879 40.130 1.00-10.00 H new ATOM 0 HG3 ARG A 35 82.251 7.168 39.666 1.00-10.00 H new ATOM 0 HD2 ARG A 35 80.116 6.575 37.706 1.00-10.00 H new ATOM 0 HD3 ARG A 35 80.355 8.299 37.913 1.00-10.00 H new ATOM 0 HE ARG A 35 82.598 8.101 37.015 1.00-10.00 H new ATOM 0 HH11 ARG A 35 81.424 6.202 35.073 1.00-10.00 H new ATOM 0 HH12 ARG A 35 82.408 4.749 35.279 1.00-10.00 H new ATOM 0 HH21 ARG A 35 83.657 5.738 38.400 1.00-10.00 H new ATOM 0 HH22 ARG A 35 83.664 4.488 37.151 1.00-10.00 H new ATOM 545 N ASP A 36 79.591 3.484 41.161 1.00-10.00 N ATOM 546 CA ASP A 36 78.690 2.356 41.563 1.00-10.00 C ATOM 547 C ASP A 36 79.450 1.020 41.547 1.00-10.00 C ATOM 548 O ASP A 36 79.508 0.308 42.534 1.00-10.00 O ATOM 549 CB ASP A 36 77.510 2.281 40.584 1.00-10.00 C ATOM 550 CG ASP A 36 76.555 3.453 40.835 1.00-10.00 C ATOM 551 OD1 ASP A 36 76.797 4.518 40.287 1.00-10.00 O ATOM 552 OD2 ASP A 36 75.600 3.267 41.572 1.00-10.00 O ATOM 0 H ASP A 36 79.968 3.410 40.216 1.00-10.00 H new ATOM 0 HA ASP A 36 78.329 2.539 42.575 1.00-10.00 H new ATOM 0 HB2 ASP A 36 77.875 2.310 39.557 1.00-10.00 H new ATOM 0 HB3 ASP A 36 76.982 1.336 40.708 1.00-10.00 H new ATOM 557 N LEU A 37 79.984 0.673 40.393 1.00-10.00 N ATOM 558 CA LEU A 37 80.712 -0.626 40.199 1.00-10.00 C ATOM 559 C LEU A 37 81.750 -0.893 41.298 1.00-10.00 C ATOM 560 O LEU A 37 81.920 -2.021 41.710 1.00-10.00 O ATOM 561 CB LEU A 37 81.424 -0.596 38.843 1.00-10.00 C ATOM 562 CG LEU A 37 81.052 -1.843 38.037 1.00-10.00 C ATOM 563 CD1 LEU A 37 79.914 -1.511 37.070 1.00-10.00 C ATOM 564 CD2 LEU A 37 82.271 -2.315 37.241 1.00-10.00 C ATOM 0 H LEU A 37 79.943 1.254 39.556 1.00-10.00 H new ATOM 0 HA LEU A 37 79.973 -1.426 40.244 1.00-10.00 H new ATOM 0 HB2 LEU A 37 81.142 0.302 38.293 1.00-10.00 H new ATOM 0 HB3 LEU A 37 82.503 -0.554 38.989 1.00-10.00 H new ATOM 0 HG LEU A 37 80.730 -2.631 38.718 1.00-10.00 H new ATOM 0 HD11 LEU A 37 79.652 -2.401 36.498 1.00-10.00 H new ATOM 0 HD12 LEU A 37 79.045 -1.173 37.634 1.00-10.00 H new ATOM 0 HD13 LEU A 37 80.234 -0.723 36.389 1.00-10.00 H new ATOM 0 HD21 LEU A 37 82.009 -3.203 36.666 1.00-10.00 H new ATOM 0 HD22 LEU A 37 82.590 -1.524 36.562 1.00-10.00 H new ATOM 0 HD23 LEU A 37 83.083 -2.554 37.927 1.00-10.00 H new ATOM 576 N GLU A 38 82.460 0.114 41.752 1.00-10.00 N ATOM 577 CA GLU A 38 83.510 -0.107 42.805 1.00-10.00 C ATOM 578 C GLU A 38 82.949 -0.932 43.975 1.00-10.00 C ATOM 579 O GLU A 38 83.624 -1.800 44.502 1.00-10.00 O ATOM 580 CB GLU A 38 84.011 1.241 43.326 1.00-10.00 C ATOM 581 CG GLU A 38 85.547 1.267 43.301 1.00-10.00 C ATOM 582 CD GLU A 38 86.107 0.134 44.173 1.00-10.00 C ATOM 583 OE1 GLU A 38 86.004 0.235 45.386 1.00-10.00 O ATOM 584 OE2 GLU A 38 86.630 -0.816 43.612 1.00-10.00 O ATOM 0 H GLU A 38 82.359 1.080 41.440 1.00-10.00 H new ATOM 0 HA GLU A 38 84.335 -0.659 42.355 1.00-10.00 H new ATOM 0 HB2 GLU A 38 83.614 2.049 42.712 1.00-10.00 H new ATOM 0 HB3 GLU A 38 83.651 1.406 44.342 1.00-10.00 H new ATOM 0 HG2 GLU A 38 85.904 1.159 42.277 1.00-10.00 H new ATOM 0 HG3 GLU A 38 85.908 2.229 43.664 1.00-10.00 H new ATOM 591 N LYS A 39 81.729 -0.668 44.384 1.00-10.00 N ATOM 592 CA LYS A 39 81.122 -1.433 45.520 1.00-10.00 C ATOM 593 C LYS A 39 81.091 -2.939 45.192 1.00-10.00 C ATOM 594 O LYS A 39 81.529 -3.756 45.982 1.00-10.00 O ATOM 595 CB LYS A 39 79.697 -0.919 45.767 1.00-10.00 C ATOM 596 CG LYS A 39 79.097 -1.604 46.999 1.00-10.00 C ATOM 597 CD LYS A 39 77.579 -1.700 46.836 1.00-10.00 C ATOM 598 CE LYS A 39 76.926 -1.881 48.208 1.00-10.00 C ATOM 599 NZ LYS A 39 75.480 -1.530 48.122 1.00-10.00 N ATOM 0 H LYS A 39 81.126 0.047 43.978 1.00-10.00 H new ATOM 0 HA LYS A 39 81.724 -1.288 46.417 1.00-10.00 H new ATOM 0 HB2 LYS A 39 79.712 0.161 45.913 1.00-10.00 H new ATOM 0 HB3 LYS A 39 79.075 -1.114 44.893 1.00-10.00 H new ATOM 0 HG2 LYS A 39 79.525 -2.599 47.120 1.00-10.00 H new ATOM 0 HG3 LYS A 39 79.343 -1.040 47.899 1.00-10.00 H new ATOM 0 HD2 LYS A 39 77.197 -0.799 46.356 1.00-10.00 H new ATOM 0 HD3 LYS A 39 77.325 -2.539 46.188 1.00-10.00 H new ATOM 0 HE2 LYS A 39 77.041 -2.911 48.544 1.00-10.00 H new ATOM 0 HE3 LYS A 39 77.421 -1.248 48.944 1.00-10.00 H new ATOM 0 HZ1 LYS A 39 75.037 -1.653 49.055 1.00-10.00 H new ATOM 0 HZ2 LYS A 39 75.380 -0.540 47.819 1.00-10.00 H new ATOM 0 HZ3 LYS A 39 75.012 -2.152 47.432 1.00-10.00 H new ATOM 613 N HIS A 40 80.578 -3.307 44.038 1.00-10.00 N ATOM 614 CA HIS A 40 80.514 -4.756 43.653 1.00-10.00 C ATOM 615 C HIS A 40 81.893 -5.248 43.179 1.00-10.00 C ATOM 616 O HIS A 40 82.269 -6.380 43.424 1.00-10.00 O ATOM 617 CB HIS A 40 79.490 -4.937 42.527 1.00-10.00 C ATOM 618 CG HIS A 40 78.098 -4.876 43.099 1.00-10.00 C ATOM 619 ND1 HIS A 40 77.527 -3.690 43.539 1.00-10.00 N ATOM 620 CD2 HIS A 40 77.154 -5.848 43.318 1.00-10.00 C ATOM 621 CE1 HIS A 40 76.295 -3.979 43.996 1.00-10.00 C ATOM 622 NE2 HIS A 40 76.017 -5.280 43.885 1.00-10.00 N ATOM 0 H HIS A 40 80.200 -2.662 43.344 1.00-10.00 H new ATOM 0 HA HIS A 40 80.214 -5.340 44.523 1.00-10.00 H new ATOM 0 HB2 HIS A 40 79.620 -4.159 41.775 1.00-10.00 H new ATOM 0 HB3 HIS A 40 79.648 -5.893 42.028 1.00-10.00 H new ATOM 0 HD2 HIS A 40 77.275 -6.896 43.085 1.00-10.00 H new ATOM 0 HE1 HIS A 40 75.613 -3.247 44.403 1.00-10.00 H new ATOM 0 HE2 HIS A 40 75.157 -5.755 44.157 1.00-10.00 H new ATOM 630 N GLY A 41 82.635 -4.404 42.493 1.00-10.00 N ATOM 631 CA GLY A 41 83.989 -4.792 41.976 1.00-10.00 C ATOM 632 C GLY A 41 84.881 -5.342 43.101 1.00-10.00 C ATOM 633 O GLY A 41 85.786 -6.116 42.847 1.00-10.00 O ATOM 0 H GLY A 41 82.354 -3.450 42.267 1.00-10.00 H new ATOM 0 HA2 GLY A 41 83.880 -5.544 41.195 1.00-10.00 H new ATOM 0 HA3 GLY A 41 84.468 -3.926 41.520 1.00-10.00 H new ATOM 637 N ALA A 42 84.643 -4.947 44.335 1.00-10.00 N ATOM 638 CA ALA A 42 85.484 -5.446 45.471 1.00-10.00 C ATOM 639 C ALA A 42 85.072 -6.885 45.844 1.00-10.00 C ATOM 640 O ALA A 42 84.730 -7.170 46.979 1.00-10.00 O ATOM 641 CB ALA A 42 85.297 -4.519 46.678 1.00-10.00 C ATOM 0 H ALA A 42 83.901 -4.300 44.601 1.00-10.00 H new ATOM 0 HA ALA A 42 86.532 -5.451 45.172 1.00-10.00 H new ATOM 0 HB1 ALA A 42 85.906 -4.876 47.509 1.00-10.00 H new ATOM 0 HB2 ALA A 42 85.604 -3.508 46.411 1.00-10.00 H new ATOM 0 HB3 ALA A 42 84.248 -4.514 46.973 1.00-10.00 H new ATOM 647 N ILE A 43 85.115 -7.795 44.894 1.00-10.00 N ATOM 648 CA ILE A 43 84.740 -9.216 45.174 1.00-10.00 C ATOM 649 C ILE A 43 85.615 -10.142 44.312 1.00-10.00 C ATOM 650 O ILE A 43 85.376 -10.312 43.130 1.00-10.00 O ATOM 651 CB ILE A 43 83.251 -9.435 44.839 1.00-10.00 C ATOM 652 CG1 ILE A 43 82.371 -8.668 45.839 1.00-10.00 C ATOM 653 CG2 ILE A 43 82.908 -10.930 44.906 1.00-10.00 C ATOM 654 CD1 ILE A 43 82.491 -9.291 47.235 1.00-10.00 C ATOM 0 H ILE A 43 85.396 -7.609 43.931 1.00-10.00 H new ATOM 0 HA ILE A 43 84.900 -9.441 46.228 1.00-10.00 H new ATOM 0 HB ILE A 43 83.063 -9.067 43.830 1.00-10.00 H new ATOM 0 HG12 ILE A 43 82.673 -7.621 45.873 1.00-10.00 H new ATOM 0 HG13 ILE A 43 81.332 -8.689 45.511 1.00-10.00 H new ATOM 0 HG21 ILE A 43 81.854 -11.073 44.668 1.00-10.00 H new ATOM 0 HG22 ILE A 43 83.520 -11.476 44.188 1.00-10.00 H new ATOM 0 HG23 ILE A 43 83.107 -11.304 45.910 1.00-10.00 H new ATOM 0 HD11 ILE A 43 81.863 -8.739 47.935 1.00-10.00 H new ATOM 0 HD12 ILE A 43 82.166 -10.331 47.198 1.00-10.00 H new ATOM 0 HD13 ILE A 43 83.529 -9.246 47.565 1.00-10.00 H new ATOM 666 N THR A 44 86.629 -10.733 44.903 1.00-10.00 N ATOM 667 CA THR A 44 87.532 -11.648 44.135 1.00-10.00 C ATOM 668 C THR A 44 87.673 -12.969 44.905 1.00-10.00 C ATOM 669 O THR A 44 88.283 -13.020 45.960 1.00-10.00 O ATOM 670 CB THR A 44 88.909 -10.985 43.962 1.00-10.00 C ATOM 671 OG1 THR A 44 88.742 -9.674 43.433 1.00-10.00 O ATOM 672 CG2 THR A 44 89.767 -11.811 42.999 1.00-10.00 C ATOM 0 H THR A 44 86.869 -10.619 45.888 1.00-10.00 H new ATOM 0 HA THR A 44 87.112 -11.847 43.149 1.00-10.00 H new ATOM 0 HB THR A 44 89.403 -10.931 44.932 1.00-10.00 H new ATOM 0 HG1 THR A 44 89.619 -9.251 43.324 1.00-10.00 H new ATOM 0 HG21 THR A 44 90.741 -11.336 42.881 1.00-10.00 H new ATOM 0 HG22 THR A 44 89.900 -12.816 43.400 1.00-10.00 H new ATOM 0 HG23 THR A 44 89.272 -11.870 42.030 1.00-10.00 H new ATOM 680 N SER A 45 87.097 -14.034 44.390 1.00-10.00 N ATOM 681 CA SER A 45 87.175 -15.356 45.088 1.00-10.00 C ATOM 682 C SER A 45 87.637 -16.446 44.109 1.00-10.00 C ATOM 683 O SER A 45 87.106 -16.582 43.020 1.00-10.00 O ATOM 684 CB SER A 45 85.791 -15.721 45.633 1.00-10.00 C ATOM 685 OG SER A 45 85.876 -15.927 47.038 1.00-10.00 O ATOM 0 H SER A 45 86.575 -14.041 43.513 1.00-10.00 H new ATOM 0 HA SER A 45 87.892 -15.285 45.906 1.00-10.00 H new ATOM 0 HB2 SER A 45 85.080 -14.925 45.413 1.00-10.00 H new ATOM 0 HB3 SER A 45 85.421 -16.622 45.144 1.00-10.00 H new ATOM 0 HG SER A 45 84.991 -16.159 47.389 1.00-10.00 H new ATOM 691 N SER A 46 88.617 -17.228 44.504 1.00-10.00 N ATOM 692 CA SER A 46 89.131 -18.329 43.627 1.00-10.00 C ATOM 693 C SER A 46 89.895 -19.341 44.496 1.00-10.00 C ATOM 694 O SER A 46 91.113 -19.337 44.552 1.00-10.00 O ATOM 695 CB SER A 46 90.060 -17.743 42.557 1.00-10.00 C ATOM 696 OG SER A 46 89.289 -17.366 41.423 1.00-10.00 O ATOM 0 H SER A 46 89.086 -17.148 45.406 1.00-10.00 H new ATOM 0 HA SER A 46 88.300 -18.831 43.132 1.00-10.00 H new ATOM 0 HB2 SER A 46 90.591 -16.878 42.954 1.00-10.00 H new ATOM 0 HB3 SER A 46 90.814 -18.477 42.271 1.00-10.00 H new ATOM 0 HG SER A 46 88.409 -17.049 41.716 1.00-10.00 H new ATOM 702 N ASN A 47 89.178 -20.197 45.191 1.00-10.00 N ATOM 703 CA ASN A 47 89.837 -21.205 46.083 1.00-10.00 C ATOM 704 C ASN A 47 89.169 -22.582 45.916 1.00-10.00 C ATOM 705 O ASN A 47 88.028 -22.688 45.500 1.00-10.00 O ATOM 706 CB ASN A 47 89.707 -20.727 47.540 1.00-10.00 C ATOM 707 CG ASN A 47 89.742 -21.918 48.510 1.00-10.00 C ATOM 708 OD1 ASN A 47 90.801 -22.373 48.896 1.00-10.00 O ATOM 709 ND2 ASN A 47 88.618 -22.445 48.920 1.00-10.00 N ATOM 0 H ASN A 47 88.159 -20.239 45.177 1.00-10.00 H new ATOM 0 HA ASN A 47 90.889 -21.303 45.816 1.00-10.00 H new ATOM 0 HB2 ASN A 47 90.517 -20.037 47.775 1.00-10.00 H new ATOM 0 HB3 ASN A 47 88.774 -20.177 47.665 1.00-10.00 H new ATOM 0 HD21 ASN A 47 88.631 -23.237 49.563 1.00-10.00 H new ATOM 0 HD22 ASN A 47 87.729 -22.064 48.597 1.00-10.00 H new