USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 169 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -2.29 K(o=-2.3,f=-9.5!) USER MOD Single : A 32 GLN : amide:sc= 0.0181 X(o=0.018,f=-0.041) USER MOD Single : A 34 LYS NZ :NH3+ 166:sc=-0.00541 (180deg=-0.121) USER MOD ----------------------------------------------------------------- ATOM 280 N ALA A 19 22.525 -3.975 9.367 1.00 0.00 N ATOM 281 CA ALA A 19 23.145 -3.663 10.649 1.00 0.00 C ATOM 282 C ALA A 19 24.664 -3.607 10.526 1.00 0.00 C ATOM 283 O ALA A 19 25.319 -2.785 11.166 1.00 0.00 O ATOM 284 CB ALA A 19 22.735 -4.687 11.697 1.00 0.00 C ATOM 0 HA ALA A 19 22.796 -2.679 10.963 1.00 0.00 H new ATOM 0 HB1 ALA A 19 23.205 -4.441 12.649 1.00 0.00 H new ATOM 0 HB2 ALA A 19 21.651 -4.674 11.814 1.00 0.00 H new ATOM 0 HB3 ALA A 19 23.054 -5.680 11.380 1.00 0.00 H new ATOM 290 N VAL A 20 25.218 -4.488 9.699 1.00 0.00 N ATOM 291 CA VAL A 20 26.660 -4.539 9.491 1.00 0.00 C ATOM 292 C VAL A 20 27.206 -3.174 9.089 1.00 0.00 C ATOM 293 O VAL A 20 28.315 -2.799 9.470 1.00 0.00 O ATOM 294 CB VAL A 20 27.035 -5.569 8.409 1.00 0.00 C ATOM 295 CG1 VAL A 20 28.541 -5.591 8.192 1.00 0.00 C ATOM 296 CG2 VAL A 20 26.523 -6.950 8.788 1.00 0.00 C ATOM 0 H VAL A 20 24.690 -5.176 9.162 1.00 0.00 H new ATOM 0 HA VAL A 20 27.106 -4.840 10.439 1.00 0.00 H new ATOM 0 HB VAL A 20 26.561 -5.275 7.472 1.00 0.00 H new ATOM 0 HG11 VAL A 20 28.787 -6.324 7.424 1.00 0.00 H new ATOM 0 HG12 VAL A 20 28.877 -4.605 7.873 1.00 0.00 H new ATOM 0 HG13 VAL A 20 29.039 -5.860 9.124 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.797 -7.665 8.012 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.967 -7.255 9.736 1.00 0.00 H new ATOM 0 HG23 VAL A 20 25.438 -6.921 8.888 1.00 0.00 H new ATOM 306 N LYS A 21 26.420 -2.433 8.316 1.00 0.00 N ATOM 307 CA LYS A 21 26.822 -1.107 7.862 1.00 0.00 C ATOM 308 C LYS A 21 26.743 -0.095 9.001 1.00 0.00 C ATOM 309 O LYS A 21 27.544 0.837 9.070 1.00 0.00 O ATOM 310 CB LYS A 21 25.936 -0.653 6.700 1.00 0.00 C ATOM 311 CG LYS A 21 26.636 0.283 5.730 1.00 0.00 C ATOM 312 CD LYS A 21 27.660 -0.455 4.884 1.00 0.00 C ATOM 313 CE LYS A 21 26.996 -1.225 3.752 1.00 0.00 C ATOM 314 NZ LYS A 21 27.881 -2.296 3.216 1.00 0.00 N ATOM 0 H LYS A 21 25.500 -2.729 7.990 1.00 0.00 H new ATOM 0 HA LYS A 21 27.856 -1.165 7.522 1.00 0.00 H new ATOM 0 HB2 LYS A 21 25.586 -1.531 6.156 1.00 0.00 H new ATOM 0 HB3 LYS A 21 25.054 -0.154 7.101 1.00 0.00 H new ATOM 0 HG2 LYS A 21 25.898 0.754 5.081 1.00 0.00 H new ATOM 0 HG3 LYS A 21 27.129 1.082 6.285 1.00 0.00 H new ATOM 0 HD2 LYS A 21 28.374 0.258 4.471 1.00 0.00 H new ATOM 0 HD3 LYS A 21 28.224 -1.144 5.512 1.00 0.00 H new ATOM 0 HE2 LYS A 21 26.066 -1.667 4.110 1.00 0.00 H new ATOM 0 HE3 LYS A 21 26.733 -0.536 2.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 27.393 -2.797 2.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 28.758 -1.872 2.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 28.112 -2.968 3.975 1.00 0.00 H new ATOM 328 N GLU A 22 25.775 -0.286 9.891 1.00 0.00 N ATOM 329 CA GLU A 22 25.594 0.611 11.026 1.00 0.00 C ATOM 330 C GLU A 22 26.687 0.396 12.069 1.00 0.00 C ATOM 331 O GLU A 22 27.368 1.339 12.472 1.00 0.00 O ATOM 332 CB GLU A 22 24.218 0.394 11.661 1.00 0.00 C ATOM 333 CG GLU A 22 23.645 1.642 12.312 1.00 0.00 C ATOM 334 CD GLU A 22 22.142 1.564 12.499 1.00 0.00 C ATOM 335 OE1 GLU A 22 21.457 1.056 11.587 1.00 0.00 O ATOM 336 OE2 GLU A 22 21.652 2.011 13.557 1.00 0.00 O ATOM 0 H GLU A 22 25.104 -1.053 9.848 1.00 0.00 H new ATOM 0 HA GLU A 22 25.661 1.636 10.661 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.525 0.043 10.896 1.00 0.00 H new ATOM 0 HB3 GLU A 22 24.293 -0.395 12.410 1.00 0.00 H new ATOM 0 HG2 GLU A 22 24.121 1.793 13.281 1.00 0.00 H new ATOM 0 HG3 GLU A 22 23.887 2.511 11.699 1.00 0.00 H new ATOM 343 N ILE A 23 26.848 -0.850 12.500 1.00 0.00 N ATOM 344 CA ILE A 23 27.859 -1.189 13.494 1.00 0.00 C ATOM 345 C ILE A 23 29.258 -0.842 12.997 1.00 0.00 C ATOM 346 O ILE A 23 30.133 -0.477 13.781 1.00 0.00 O ATOM 347 CB ILE A 23 27.812 -2.685 13.857 1.00 0.00 C ATOM 348 CG1 ILE A 23 28.109 -3.541 12.625 1.00 0.00 C ATOM 349 CG2 ILE A 23 26.455 -3.045 14.444 1.00 0.00 C ATOM 350 CD1 ILE A 23 29.568 -3.918 12.488 1.00 0.00 C ATOM 0 H ILE A 23 26.292 -1.642 12.177 1.00 0.00 H new ATOM 0 HA ILE A 23 27.636 -0.600 14.384 1.00 0.00 H new ATOM 0 HB ILE A 23 28.576 -2.886 14.608 1.00 0.00 H new ATOM 0 HG12 ILE A 23 27.510 -4.450 12.672 1.00 0.00 H new ATOM 0 HG13 ILE A 23 27.797 -2.999 11.732 1.00 0.00 H new ATOM 0 HG21 ILE A 23 26.437 -4.105 14.696 1.00 0.00 H new ATOM 0 HG22 ILE A 23 26.280 -2.456 15.344 1.00 0.00 H new ATOM 0 HG23 ILE A 23 25.675 -2.832 13.713 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.705 -4.524 11.593 1.00 0.00 H new ATOM 0 HD12 ILE A 23 30.172 -3.014 12.409 1.00 0.00 H new ATOM 0 HD13 ILE A 23 29.880 -4.488 13.363 1.00 0.00 H new ATOM 362 N GLU A 24 29.460 -0.957 11.688 1.00 0.00 N ATOM 363 CA GLU A 24 30.753 -0.655 11.086 1.00 0.00 C ATOM 364 C GLU A 24 31.030 0.846 11.117 1.00 0.00 C ATOM 365 O GLU A 24 32.132 1.277 11.453 1.00 0.00 O ATOM 366 CB GLU A 24 30.801 -1.164 9.644 1.00 0.00 C ATOM 367 CG GLU A 24 32.041 -0.722 8.884 1.00 0.00 C ATOM 368 CD GLU A 24 32.175 -1.408 7.538 1.00 0.00 C ATOM 369 OE1 GLU A 24 31.494 -0.978 6.583 1.00 0.00 O ATOM 370 OE2 GLU A 24 32.960 -2.374 7.440 1.00 0.00 O ATOM 0 H GLU A 24 28.745 -1.257 11.025 1.00 0.00 H new ATOM 0 HA GLU A 24 31.523 -1.162 11.668 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.758 -2.253 9.650 1.00 0.00 H new ATOM 0 HB3 GLU A 24 29.916 -0.813 9.114 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.006 0.357 8.736 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.926 -0.933 9.485 1.00 0.00 H new ATOM 377 N GLU A 25 30.020 1.635 10.763 1.00 0.00 N ATOM 378 CA GLU A 25 30.155 3.087 10.748 1.00 0.00 C ATOM 379 C GLU A 25 30.630 3.603 12.103 1.00 0.00 C ATOM 380 O GLU A 25 31.409 4.552 12.179 1.00 0.00 O ATOM 381 CB GLU A 25 28.822 3.741 10.380 1.00 0.00 C ATOM 382 CG GLU A 25 28.973 5.110 9.736 1.00 0.00 C ATOM 383 CD GLU A 25 27.738 5.531 8.964 1.00 0.00 C ATOM 384 OE1 GLU A 25 26.738 5.913 9.608 1.00 0.00 O ATOM 385 OE2 GLU A 25 27.770 5.479 7.717 1.00 0.00 O ATOM 0 H GLU A 25 29.101 1.294 10.483 1.00 0.00 H new ATOM 0 HA GLU A 25 30.900 3.350 9.997 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.281 3.085 9.697 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.213 3.837 11.279 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.184 5.850 10.509 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.831 5.098 9.064 1.00 0.00 H new ATOM 392 N ALA A 26 30.154 2.970 13.171 1.00 0.00 N ATOM 393 CA ALA A 26 30.530 3.363 14.523 1.00 0.00 C ATOM 394 C ALA A 26 31.950 2.912 14.851 1.00 0.00 C ATOM 395 O ALA A 26 32.685 3.603 15.557 1.00 0.00 O ATOM 396 CB ALA A 26 29.546 2.791 15.532 1.00 0.00 C ATOM 0 H ALA A 26 29.507 2.183 13.125 1.00 0.00 H new ATOM 0 HA ALA A 26 30.500 4.451 14.580 1.00 0.00 H new ATOM 0 HB1 ALA A 26 29.839 3.093 16.538 1.00 0.00 H new ATOM 0 HB2 ALA A 26 28.545 3.167 15.318 1.00 0.00 H new ATOM 0 HB3 ALA A 26 29.547 1.703 15.465 1.00 0.00 H new ATOM 402 N LYS A 27 32.330 1.749 14.334 1.00 0.00 N ATOM 403 CA LYS A 27 33.662 1.205 14.571 1.00 0.00 C ATOM 404 C LYS A 27 34.710 1.961 13.761 1.00 0.00 C ATOM 405 O LYS A 27 35.879 2.018 14.141 1.00 0.00 O ATOM 406 CB LYS A 27 33.699 -0.282 14.211 1.00 0.00 C ATOM 407 CG LYS A 27 33.191 -1.189 15.318 1.00 0.00 C ATOM 408 CD LYS A 27 33.641 -2.626 15.114 1.00 0.00 C ATOM 409 CE LYS A 27 35.002 -2.878 15.745 1.00 0.00 C ATOM 410 NZ LYS A 27 34.892 -3.175 17.200 1.00 0.00 N ATOM 0 H LYS A 27 31.734 1.164 13.748 1.00 0.00 H new ATOM 0 HA LYS A 27 33.892 1.322 15.630 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.100 -0.445 13.315 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.723 -0.562 13.965 1.00 0.00 H new ATOM 0 HG2 LYS A 27 33.553 -0.827 16.280 1.00 0.00 H new ATOM 0 HG3 LYS A 27 32.102 -1.149 15.351 1.00 0.00 H new ATOM 0 HD2 LYS A 27 32.906 -3.304 15.548 1.00 0.00 H new ATOM 0 HD3 LYS A 27 33.687 -2.846 14.047 1.00 0.00 H new ATOM 0 HE2 LYS A 27 35.488 -3.713 15.240 1.00 0.00 H new ATOM 0 HE3 LYS A 27 35.637 -2.004 15.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 35.840 -3.341 17.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 34.452 -2.368 17.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 34.307 -4.024 17.338 1.00 0.00 H new ATOM 424 N ASN A 28 34.284 2.541 12.644 1.00 0.00 N ATOM 425 CA ASN A 28 35.186 3.295 11.781 1.00 0.00 C ATOM 426 C ASN A 28 35.699 4.545 12.490 1.00 0.00 C ATOM 427 O ASN A 28 36.906 4.739 12.632 1.00 0.00 O ATOM 428 CB ASN A 28 34.477 3.685 10.483 1.00 0.00 C ATOM 429 CG ASN A 28 34.043 2.478 9.675 1.00 0.00 C ATOM 430 OD1 ASN A 28 32.901 2.396 9.225 1.00 0.00 O ATOM 431 ND2 ASN A 28 34.957 1.532 9.488 1.00 0.00 N ATOM 0 H ASN A 28 33.319 2.503 12.315 1.00 0.00 H new ATOM 0 HA ASN A 28 36.038 2.658 11.544 1.00 0.00 H new ATOM 0 HB2 ASN A 28 33.604 4.294 10.718 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.143 4.302 9.880 1.00 0.00 H new ATOM 0 HD21 ASN A 28 34.723 0.696 8.953 1.00 0.00 H new ATOM 0 HD22 ASN A 28 35.892 1.642 9.880 1.00 0.00 H new ATOM 438 N ARG A 29 34.772 5.388 12.934 1.00 0.00 N ATOM 439 CA ARG A 29 35.130 6.620 13.628 1.00 0.00 C ATOM 440 C ARG A 29 35.876 6.317 14.924 1.00 0.00 C ATOM 441 O ARG A 29 36.694 7.115 15.382 1.00 0.00 O ATOM 442 CB ARG A 29 33.876 7.443 13.929 1.00 0.00 C ATOM 443 CG ARG A 29 33.028 6.872 15.054 1.00 0.00 C ATOM 444 CD ARG A 29 33.379 7.504 16.392 1.00 0.00 C ATOM 445 NE ARG A 29 33.173 6.580 17.504 1.00 0.00 N ATOM 446 CZ ARG A 29 33.041 6.968 18.767 1.00 0.00 C ATOM 447 NH1 ARG A 29 33.092 8.256 19.077 1.00 0.00 N ATOM 448 NH2 ARG A 29 32.857 6.067 19.724 1.00 0.00 N ATOM 0 H ARG A 29 33.769 5.241 12.826 1.00 0.00 H new ATOM 0 HA ARG A 29 35.787 7.196 12.977 1.00 0.00 H new ATOM 0 HB2 ARG A 29 34.172 8.459 14.189 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.269 7.509 13.026 1.00 0.00 H new ATOM 0 HG2 ARG A 29 31.973 7.039 14.837 1.00 0.00 H new ATOM 0 HG3 ARG A 29 33.175 5.793 15.110 1.00 0.00 H new ATOM 0 HD2 ARG A 29 34.420 7.828 16.378 1.00 0.00 H new ATOM 0 HD3 ARG A 29 32.770 8.395 16.543 1.00 0.00 H new ATOM 0 HE ARG A 29 33.128 5.582 17.299 1.00 0.00 H new ATOM 0 HH11 ARG A 29 33.233 8.952 18.344 1.00 0.00 H new ATOM 0 HH12 ARG A 29 32.990 8.551 20.048 1.00 0.00 H new ATOM 0 HH21 ARG A 29 32.817 5.075 19.490 1.00 0.00 H new ATOM 0 HH22 ARG A 29 32.756 6.366 20.694 1.00 0.00 H new ATOM 462 N ALA A 30 35.588 5.159 15.509 1.00 0.00 N ATOM 463 CA ALA A 30 36.233 4.750 16.751 1.00 0.00 C ATOM 464 C ALA A 30 37.708 4.433 16.526 1.00 0.00 C ATOM 465 O ALA A 30 38.556 4.766 17.353 1.00 0.00 O ATOM 466 CB ALA A 30 35.517 3.546 17.346 1.00 0.00 C ATOM 0 H ALA A 30 34.913 4.488 15.143 1.00 0.00 H new ATOM 0 HA ALA A 30 36.170 5.580 17.454 1.00 0.00 H new ATOM 0 HB1 ALA A 30 36.009 3.251 18.273 1.00 0.00 H new ATOM 0 HB2 ALA A 30 34.479 3.806 17.553 1.00 0.00 H new ATOM 0 HB3 ALA A 30 35.549 2.717 16.639 1.00 0.00 H new ATOM 472 N GLU A 31 38.005 3.788 15.402 1.00 0.00 N ATOM 473 CA GLU A 31 39.377 3.425 15.071 1.00 0.00 C ATOM 474 C GLU A 31 40.191 4.661 14.695 1.00 0.00 C ATOM 475 O GLU A 31 41.413 4.679 14.841 1.00 0.00 O ATOM 476 CB GLU A 31 39.398 2.418 13.919 1.00 0.00 C ATOM 477 CG GLU A 31 39.149 0.985 14.359 1.00 0.00 C ATOM 478 CD GLU A 31 40.418 0.282 14.803 1.00 0.00 C ATOM 479 OE1 GLU A 31 41.437 0.973 15.012 1.00 0.00 O ATOM 480 OE2 GLU A 31 40.390 -0.959 14.941 1.00 0.00 O ATOM 0 H GLU A 31 37.314 3.507 14.706 1.00 0.00 H new ATOM 0 HA GLU A 31 39.827 2.968 15.952 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.642 2.701 13.186 1.00 0.00 H new ATOM 0 HB3 GLU A 31 40.364 2.473 13.417 1.00 0.00 H new ATOM 0 HG2 GLU A 31 38.430 0.980 15.178 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.699 0.429 13.536 1.00 0.00 H new ATOM 487 N GLN A 32 39.503 5.690 14.211 1.00 0.00 N ATOM 488 CA GLN A 32 40.162 6.928 13.813 1.00 0.00 C ATOM 489 C GLN A 32 40.804 7.614 15.015 1.00 0.00 C ATOM 490 O GLN A 32 41.773 8.360 14.871 1.00 0.00 O ATOM 491 CB GLN A 32 39.159 7.873 13.148 1.00 0.00 C ATOM 492 CG GLN A 32 39.783 9.163 12.639 1.00 0.00 C ATOM 493 CD GLN A 32 40.728 8.934 11.476 1.00 0.00 C ATOM 494 OE1 GLN A 32 40.303 8.848 10.324 1.00 0.00 O ATOM 495 NE2 GLN A 32 42.019 8.836 11.772 1.00 0.00 N ATOM 0 H GLN A 32 38.491 5.691 14.085 1.00 0.00 H new ATOM 0 HA GLN A 32 40.946 6.679 13.098 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.683 7.356 12.315 1.00 0.00 H new ATOM 0 HB3 GLN A 32 38.373 8.117 13.863 1.00 0.00 H new ATOM 0 HG2 GLN A 32 38.993 9.848 12.331 1.00 0.00 H new ATOM 0 HG3 GLN A 32 40.324 9.646 13.452 1.00 0.00 H new ATOM 0 HE21 GLN A 32 42.327 8.913 12.741 1.00 0.00 H new ATOM 0 HE22 GLN A 32 42.702 8.683 11.030 1.00 0.00 H new ATOM 504 N ILE A 33 40.258 7.355 16.198 1.00 0.00 N ATOM 505 CA ILE A 33 40.779 7.947 17.425 1.00 0.00 C ATOM 506 C ILE A 33 41.927 7.118 17.991 1.00 0.00 C ATOM 507 O ILE A 33 42.995 7.646 18.301 1.00 0.00 O ATOM 508 CB ILE A 33 39.680 8.081 18.496 1.00 0.00 C ATOM 509 CG1 ILE A 33 38.528 8.941 17.971 1.00 0.00 C ATOM 510 CG2 ILE A 33 40.255 8.676 19.772 1.00 0.00 C ATOM 511 CD1 ILE A 33 37.302 8.913 18.857 1.00 0.00 C ATOM 0 H ILE A 33 39.456 6.740 16.333 1.00 0.00 H new ATOM 0 HA ILE A 33 41.145 8.940 17.166 1.00 0.00 H new ATOM 0 HB ILE A 33 39.292 7.088 18.724 1.00 0.00 H new ATOM 0 HG12 ILE A 33 38.870 9.971 17.870 1.00 0.00 H new ATOM 0 HG13 ILE A 33 38.254 8.597 16.974 1.00 0.00 H new ATOM 0 HG21 ILE A 33 39.467 8.765 20.520 1.00 0.00 H new ATOM 0 HG22 ILE A 33 41.044 8.028 20.152 1.00 0.00 H new ATOM 0 HG23 ILE A 33 40.667 9.663 19.560 1.00 0.00 H new ATOM 0 HD11 ILE A 33 36.526 9.544 18.424 1.00 0.00 H new ATOM 0 HD12 ILE A 33 36.935 7.890 18.938 1.00 0.00 H new ATOM 0 HD13 ILE A 33 37.561 9.285 19.848 1.00 0.00 H new ATOM 523 N LYS A 34 41.700 5.815 18.120 1.00 0.00 N ATOM 524 CA LYS A 34 42.716 4.910 18.646 1.00 0.00 C ATOM 525 C LYS A 34 43.911 4.826 17.702 1.00 0.00 C ATOM 526 O LYS A 34 45.029 4.533 18.125 1.00 0.00 O ATOM 527 CB LYS A 34 42.124 3.516 18.861 1.00 0.00 C ATOM 528 CG LYS A 34 41.314 3.389 20.140 1.00 0.00 C ATOM 529 CD LYS A 34 39.854 3.741 19.913 1.00 0.00 C ATOM 530 CE LYS A 34 39.104 2.600 19.242 1.00 0.00 C ATOM 531 NZ LYS A 34 38.866 1.467 20.178 1.00 0.00 N ATOM 0 H LYS A 34 40.822 5.362 17.868 1.00 0.00 H new ATOM 0 HA LYS A 34 43.058 5.305 19.603 1.00 0.00 H new ATOM 0 HB2 LYS A 34 41.488 3.266 18.012 1.00 0.00 H new ATOM 0 HB3 LYS A 34 42.933 2.786 18.879 1.00 0.00 H new ATOM 0 HG2 LYS A 34 41.389 2.370 20.519 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.733 4.045 20.903 1.00 0.00 H new ATOM 0 HD2 LYS A 34 39.383 3.976 20.867 1.00 0.00 H new ATOM 0 HD3 LYS A 34 39.786 4.636 19.295 1.00 0.00 H new ATOM 0 HE2 LYS A 34 38.149 2.966 18.864 1.00 0.00 H new ATOM 0 HE3 LYS A 34 39.673 2.247 18.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 38.160 0.822 19.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 39.756 0.952 20.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 38.515 1.834 21.086 1.00 0.00 H new ATOM 545 N ALA A 35 43.667 5.087 16.421 1.00 0.00 N ATOM 546 CA ALA A 35 44.724 5.044 15.419 1.00 0.00 C ATOM 547 C ALA A 35 45.892 5.941 15.813 1.00 0.00 C ATOM 548 O ALA A 35 47.040 5.670 15.464 1.00 0.00 O ATOM 549 CB ALA A 35 44.178 5.453 14.059 1.00 0.00 C ATOM 0 H ALA A 35 42.747 5.330 16.054 1.00 0.00 H new ATOM 0 HA ALA A 35 45.092 4.020 15.359 1.00 0.00 H new ATOM 0 HB1 ALA A 35 44.978 5.417 13.320 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.382 4.769 13.766 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.782 6.467 14.116 1.00 0.00 H new ATOM 555 N GLU A 36 45.591 7.011 16.543 1.00 0.00 N ATOM 556 CA GLU A 36 46.617 7.948 16.984 1.00 0.00 C ATOM 557 C GLU A 36 47.660 7.246 17.849 1.00 0.00 C ATOM 558 O GLU A 36 48.818 7.660 17.902 1.00 0.00 O ATOM 559 CB GLU A 36 45.984 9.102 17.764 1.00 0.00 C ATOM 560 CG GLU A 36 45.051 9.962 16.929 1.00 0.00 C ATOM 561 CD GLU A 36 44.303 10.987 17.759 1.00 0.00 C ATOM 562 OE1 GLU A 36 43.915 10.659 18.900 1.00 0.00 O ATOM 563 OE2 GLU A 36 44.106 12.119 17.267 1.00 0.00 O ATOM 0 H GLU A 36 44.645 7.250 16.841 1.00 0.00 H new ATOM 0 HA GLU A 36 47.113 8.346 16.099 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.430 8.696 18.611 1.00 0.00 H new ATOM 0 HB3 GLU A 36 46.775 9.730 18.172 1.00 0.00 H new ATOM 0 HG2 GLU A 36 45.627 10.474 16.159 1.00 0.00 H new ATOM 0 HG3 GLU A 36 44.333 9.321 16.417 1.00 0.00 H new ATOM 570 N ALA A 37 47.240 6.182 18.525 1.00 0.00 N ATOM 571 CA ALA A 37 48.137 5.422 19.386 1.00 0.00 C ATOM 572 C ALA A 37 49.008 4.473 18.570 1.00 0.00 C ATOM 573 O ALA A 37 49.983 3.919 19.079 1.00 0.00 O ATOM 574 CB ALA A 37 47.340 4.648 20.426 1.00 0.00 C ATOM 0 H ALA A 37 46.284 5.827 18.493 1.00 0.00 H new ATOM 0 HA ALA A 37 48.793 6.126 19.897 1.00 0.00 H new ATOM 0 HB1 ALA A 37 48.023 4.085 21.062 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.766 5.345 21.037 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.660 3.959 19.925 1.00 0.00 H new ATOM 580 N ILE A 38 48.649 4.289 17.304 1.00 0.00 N ATOM 581 CA ILE A 38 49.399 3.407 16.419 1.00 0.00 C ATOM 582 C ILE A 38 50.279 4.206 15.464 1.00 0.00 C ATOM 583 O ILE A 38 51.268 3.693 14.940 1.00 0.00 O ATOM 584 CB ILE A 38 48.460 2.502 15.599 1.00 0.00 C ATOM 585 CG1 ILE A 38 47.615 1.631 16.529 1.00 0.00 C ATOM 586 CG2 ILE A 38 49.264 1.638 14.639 1.00 0.00 C ATOM 587 CD1 ILE A 38 46.131 1.906 16.432 1.00 0.00 C ATOM 0 H ILE A 38 47.844 4.739 16.868 1.00 0.00 H new ATOM 0 HA ILE A 38 50.029 2.783 17.054 1.00 0.00 H new ATOM 0 HB ILE A 38 47.789 3.132 15.015 1.00 0.00 H new ATOM 0 HG12 ILE A 38 47.798 0.582 16.296 1.00 0.00 H new ATOM 0 HG13 ILE A 38 47.939 1.791 17.557 1.00 0.00 H new ATOM 0 HG21 ILE A 38 48.587 1.004 14.066 1.00 0.00 H new ATOM 0 HG22 ILE A 38 49.826 2.277 13.958 1.00 0.00 H new ATOM 0 HG23 ILE A 38 49.956 1.013 15.204 1.00 0.00 H new ATOM 0 HD11 ILE A 38 45.594 1.252 17.119 1.00 0.00 H new ATOM 0 HD12 ILE A 38 45.936 2.946 16.694 1.00 0.00 H new ATOM 0 HD13 ILE A 38 45.792 1.718 15.413 1.00 0.00 H new ATOM 599 N GLU A 39 49.914 5.465 15.244 1.00 0.00 N ATOM 600 CA GLU A 39 50.672 6.335 14.352 1.00 0.00 C ATOM 601 C GLU A 39 52.129 6.431 14.795 1.00 0.00 C ATOM 602 O GLU A 39 53.008 6.767 14.002 1.00 0.00 O ATOM 603 CB GLU A 39 50.047 7.731 14.312 1.00 0.00 C ATOM 604 CG GLU A 39 50.370 8.578 15.531 1.00 0.00 C ATOM 605 CD GLU A 39 49.270 9.567 15.864 1.00 0.00 C ATOM 606 OE1 GLU A 39 48.434 9.843 14.978 1.00 0.00 O ATOM 607 OE2 GLU A 39 49.244 10.065 17.009 1.00 0.00 O ATOM 0 H GLU A 39 49.099 5.905 15.671 1.00 0.00 H new ATOM 0 HA GLU A 39 50.642 5.902 13.352 1.00 0.00 H new ATOM 0 HB2 GLU A 39 50.393 8.249 13.418 1.00 0.00 H new ATOM 0 HB3 GLU A 39 48.965 7.633 14.225 1.00 0.00 H new ATOM 0 HG2 GLU A 39 50.538 7.925 16.388 1.00 0.00 H new ATOM 0 HG3 GLU A 39 51.299 9.120 15.356 1.00 0.00 H new