USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=0 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= -2.13 K(o=-2.1,f=-8.4!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 280 N ALA A 19 22.184 -3.227 8.955 1.00 0.00 N ATOM 281 CA ALA A 19 22.196 -2.955 10.387 1.00 0.00 C ATOM 282 C ALA A 19 23.570 -3.233 10.987 1.00 0.00 C ATOM 283 O ALA A 19 24.154 -2.375 11.650 1.00 0.00 O ATOM 284 CB ALA A 19 21.132 -3.786 11.090 1.00 0.00 C ATOM 0 HA ALA A 19 21.972 -1.898 10.534 1.00 0.00 H new ATOM 0 HB1 ALA A 19 21.152 -3.573 12.159 1.00 0.00 H new ATOM 0 HB2 ALA A 19 20.150 -3.535 10.688 1.00 0.00 H new ATOM 0 HB3 ALA A 19 21.331 -4.845 10.927 1.00 0.00 H new ATOM 290 N VAL A 20 24.081 -4.437 10.753 1.00 0.00 N ATOM 291 CA VAL A 20 25.386 -4.828 11.270 1.00 0.00 C ATOM 292 C VAL A 20 26.493 -3.957 10.685 1.00 0.00 C ATOM 293 O VAL A 20 27.479 -3.653 11.356 1.00 0.00 O ATOM 294 CB VAL A 20 25.694 -6.305 10.961 1.00 0.00 C ATOM 295 CG1 VAL A 20 24.684 -7.215 11.644 1.00 0.00 C ATOM 296 CG2 VAL A 20 25.708 -6.543 9.459 1.00 0.00 C ATOM 0 H VAL A 20 23.610 -5.159 10.208 1.00 0.00 H new ATOM 0 HA VAL A 20 25.351 -4.690 12.351 1.00 0.00 H new ATOM 0 HB VAL A 20 26.683 -6.542 11.352 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.917 -8.255 11.414 1.00 0.00 H new ATOM 0 HG12 VAL A 20 24.728 -7.063 12.722 1.00 0.00 H new ATOM 0 HG13 VAL A 20 23.682 -6.980 11.285 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.927 -7.592 9.259 1.00 0.00 H new ATOM 0 HG22 VAL A 20 24.734 -6.290 9.041 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.473 -5.918 8.999 1.00 0.00 H new ATOM 306 N LYS A 21 26.322 -3.558 9.430 1.00 0.00 N ATOM 307 CA LYS A 21 27.304 -2.719 8.753 1.00 0.00 C ATOM 308 C LYS A 21 27.202 -1.273 9.225 1.00 0.00 C ATOM 309 O LYS A 21 28.188 -0.536 9.213 1.00 0.00 O ATOM 310 CB LYS A 21 27.104 -2.787 7.237 1.00 0.00 C ATOM 311 CG LYS A 21 28.287 -2.260 6.443 1.00 0.00 C ATOM 312 CD LYS A 21 27.954 -2.128 4.967 1.00 0.00 C ATOM 313 CE LYS A 21 28.136 -3.449 4.234 1.00 0.00 C ATOM 314 NZ LYS A 21 29.544 -3.649 3.793 1.00 0.00 N ATOM 0 H LYS A 21 25.512 -3.802 8.860 1.00 0.00 H new ATOM 0 HA LYS A 21 28.297 -3.094 9.000 1.00 0.00 H new ATOM 0 HB2 LYS A 21 26.916 -3.822 6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 21 26.215 -2.216 6.970 1.00 0.00 H new ATOM 0 HG2 LYS A 21 28.587 -1.289 6.837 1.00 0.00 H new ATOM 0 HG3 LYS A 21 29.137 -2.931 6.566 1.00 0.00 H new ATOM 0 HD2 LYS A 21 26.925 -1.787 4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 21 28.593 -1.369 4.515 1.00 0.00 H new ATOM 0 HE2 LYS A 21 27.840 -4.270 4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 21 27.476 -3.477 3.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 29.627 -4.560 3.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 29.819 -2.879 3.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 30.171 -3.648 4.623 1.00 0.00 H new ATOM 328 N GLU A 22 26.005 -0.873 9.642 1.00 0.00 N ATOM 329 CA GLU A 22 25.776 0.486 10.119 1.00 0.00 C ATOM 330 C GLU A 22 26.299 0.657 11.542 1.00 0.00 C ATOM 331 O GLU A 22 27.045 1.593 11.832 1.00 0.00 O ATOM 332 CB GLU A 22 24.285 0.824 10.067 1.00 0.00 C ATOM 333 CG GLU A 22 23.952 2.195 10.632 1.00 0.00 C ATOM 334 CD GLU A 22 22.541 2.637 10.297 1.00 0.00 C ATOM 335 OE1 GLU A 22 22.045 2.264 9.213 1.00 0.00 O ATOM 336 OE2 GLU A 22 21.933 3.356 11.117 1.00 0.00 O ATOM 0 H GLU A 22 25.179 -1.471 9.659 1.00 0.00 H new ATOM 0 HA GLU A 22 26.318 1.170 9.466 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.946 0.774 9.032 1.00 0.00 H new ATOM 0 HB3 GLU A 22 23.730 0.067 10.621 1.00 0.00 H new ATOM 0 HG2 GLU A 22 24.076 2.177 11.715 1.00 0.00 H new ATOM 0 HG3 GLU A 22 24.660 2.926 10.242 1.00 0.00 H new ATOM 343 N ILE A 23 25.901 -0.252 12.426 1.00 0.00 N ATOM 344 CA ILE A 23 26.329 -0.202 13.818 1.00 0.00 C ATOM 345 C ILE A 23 27.845 -0.320 13.932 1.00 0.00 C ATOM 346 O ILE A 23 28.459 0.274 14.818 1.00 0.00 O ATOM 347 CB ILE A 23 25.674 -1.321 14.649 1.00 0.00 C ATOM 348 CG1 ILE A 23 26.063 -2.692 14.093 1.00 0.00 C ATOM 349 CG2 ILE A 23 24.162 -1.157 14.660 1.00 0.00 C ATOM 350 CD1 ILE A 23 27.253 -3.313 14.792 1.00 0.00 C ATOM 0 H ILE A 23 25.283 -1.032 12.203 1.00 0.00 H new ATOM 0 HA ILE A 23 26.012 0.764 14.211 1.00 0.00 H new ATOM 0 HB ILE A 23 26.034 -1.250 15.675 1.00 0.00 H new ATOM 0 HG12 ILE A 23 25.210 -3.365 14.179 1.00 0.00 H new ATOM 0 HG13 ILE A 23 26.286 -2.594 13.031 1.00 0.00 H new ATOM 0 HG21 ILE A 23 23.714 -1.955 15.251 1.00 0.00 H new ATOM 0 HG22 ILE A 23 23.904 -0.193 15.097 1.00 0.00 H new ATOM 0 HG23 ILE A 23 23.783 -1.205 13.639 1.00 0.00 H new ATOM 0 HD11 ILE A 23 27.472 -4.283 14.346 1.00 0.00 H new ATOM 0 HD12 ILE A 23 28.119 -2.660 14.684 1.00 0.00 H new ATOM 0 HD13 ILE A 23 27.026 -3.443 15.850 1.00 0.00 H new ATOM 362 N GLU A 24 28.443 -1.089 13.027 1.00 0.00 N ATOM 363 CA GLU A 24 29.888 -1.284 13.026 1.00 0.00 C ATOM 364 C GLU A 24 30.609 -0.002 12.620 1.00 0.00 C ATOM 365 O GLU A 24 31.568 0.414 13.269 1.00 0.00 O ATOM 366 CB GLU A 24 30.271 -2.420 12.075 1.00 0.00 C ATOM 367 CG GLU A 24 31.723 -2.851 12.196 1.00 0.00 C ATOM 368 CD GLU A 24 31.926 -3.930 13.242 1.00 0.00 C ATOM 369 OE1 GLU A 24 31.609 -3.678 14.423 1.00 0.00 O ATOM 370 OE2 GLU A 24 32.401 -5.026 12.879 1.00 0.00 O ATOM 0 H GLU A 24 27.949 -1.587 12.286 1.00 0.00 H new ATOM 0 HA GLU A 24 30.194 -1.548 14.038 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.628 -3.278 12.270 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.079 -2.105 11.050 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.071 -3.217 11.230 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.335 -1.985 12.449 1.00 0.00 H new ATOM 377 N GLU A 25 30.140 0.619 11.542 1.00 0.00 N ATOM 378 CA GLU A 25 30.741 1.852 11.049 1.00 0.00 C ATOM 379 C GLU A 25 30.795 2.909 12.149 1.00 0.00 C ATOM 380 O GLU A 25 31.664 3.780 12.145 1.00 0.00 O ATOM 381 CB GLU A 25 29.953 2.387 9.852 1.00 0.00 C ATOM 382 CG GLU A 25 30.716 3.413 9.030 1.00 0.00 C ATOM 383 CD GLU A 25 31.941 2.826 8.356 1.00 0.00 C ATOM 384 OE1 GLU A 25 31.797 1.806 7.649 1.00 0.00 O ATOM 385 OE2 GLU A 25 33.043 3.386 8.534 1.00 0.00 O ATOM 0 H GLU A 25 29.346 0.288 10.994 1.00 0.00 H new ATOM 0 HA GLU A 25 31.760 1.628 10.733 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.675 1.552 9.208 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.026 2.836 10.209 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.054 3.831 8.272 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.021 4.237 9.676 1.00 0.00 H new ATOM 392 N ALA A 26 29.859 2.824 13.089 1.00 0.00 N ATOM 393 CA ALA A 26 29.800 3.771 14.196 1.00 0.00 C ATOM 394 C ALA A 26 30.858 3.453 15.247 1.00 0.00 C ATOM 395 O ALA A 26 31.463 4.355 15.827 1.00 0.00 O ATOM 396 CB ALA A 26 28.413 3.766 14.821 1.00 0.00 C ATOM 0 H ALA A 26 29.131 2.109 13.106 1.00 0.00 H new ATOM 0 HA ALA A 26 30.005 4.766 13.802 1.00 0.00 H new ATOM 0 HB1 ALA A 26 28.383 4.478 15.646 1.00 0.00 H new ATOM 0 HB2 ALA A 26 27.675 4.049 14.071 1.00 0.00 H new ATOM 0 HB3 ALA A 26 28.186 2.768 15.195 1.00 0.00 H new ATOM 402 N LYS A 27 31.077 2.165 15.489 1.00 0.00 N ATOM 403 CA LYS A 27 32.062 1.727 16.470 1.00 0.00 C ATOM 404 C LYS A 27 33.475 1.820 15.902 1.00 0.00 C ATOM 405 O LYS A 27 34.445 1.954 16.646 1.00 0.00 O ATOM 406 CB LYS A 27 31.772 0.290 16.909 1.00 0.00 C ATOM 407 CG LYS A 27 30.700 0.185 17.980 1.00 0.00 C ATOM 408 CD LYS A 27 30.901 -1.043 18.852 1.00 0.00 C ATOM 409 CE LYS A 27 31.842 -0.756 20.012 1.00 0.00 C ATOM 410 NZ LYS A 27 31.634 -1.704 21.142 1.00 0.00 N ATOM 0 H LYS A 27 30.585 1.406 15.018 1.00 0.00 H new ATOM 0 HA LYS A 27 31.993 2.386 17.335 1.00 0.00 H new ATOM 0 HB2 LYS A 27 31.463 -0.291 16.040 1.00 0.00 H new ATOM 0 HB3 LYS A 27 32.692 -0.159 17.283 1.00 0.00 H new ATOM 0 HG2 LYS A 27 30.717 1.080 18.602 1.00 0.00 H new ATOM 0 HG3 LYS A 27 29.718 0.142 17.510 1.00 0.00 H new ATOM 0 HD2 LYS A 27 29.938 -1.378 19.238 1.00 0.00 H new ATOM 0 HD3 LYS A 27 31.303 -1.857 18.249 1.00 0.00 H new ATOM 0 HE2 LYS A 27 32.874 -0.822 19.668 1.00 0.00 H new ATOM 0 HE3 LYS A 27 31.687 0.265 20.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 32.294 -1.476 21.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 30.656 -1.623 21.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 31.806 -2.676 20.816 1.00 0.00 H new ATOM 424 N ASN A 28 33.582 1.751 14.579 1.00 0.00 N ATOM 425 CA ASN A 28 34.876 1.828 13.912 1.00 0.00 C ATOM 426 C ASN A 28 35.526 3.190 14.142 1.00 0.00 C ATOM 427 O ASN A 28 36.747 3.326 14.067 1.00 0.00 O ATOM 428 CB ASN A 28 34.715 1.575 12.412 1.00 0.00 C ATOM 429 CG ASN A 28 34.202 0.179 12.113 1.00 0.00 C ATOM 430 OD1 ASN A 28 33.261 0.004 11.339 1.00 0.00 O ATOM 431 ND2 ASN A 28 34.820 -0.823 12.728 1.00 0.00 N ATOM 0 H ASN A 28 32.788 1.642 13.948 1.00 0.00 H new ATOM 0 HA ASN A 28 35.522 1.060 14.336 1.00 0.00 H new ATOM 0 HB2 ASN A 28 34.026 2.309 11.994 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.675 1.720 11.917 1.00 0.00 H new ATOM 0 HD21 ASN A 28 34.519 -1.784 12.567 1.00 0.00 H new ATOM 0 HD22 ASN A 28 35.596 -0.631 13.362 1.00 0.00 H new ATOM 438 N ARG A 29 34.701 4.193 14.423 1.00 0.00 N ATOM 439 CA ARG A 29 35.194 5.543 14.664 1.00 0.00 C ATOM 440 C ARG A 29 36.266 5.545 15.750 1.00 0.00 C ATOM 441 O ARG A 29 37.163 6.387 15.749 1.00 0.00 O ATOM 442 CB ARG A 29 34.043 6.466 15.068 1.00 0.00 C ATOM 443 CG ARG A 29 33.557 6.246 16.491 1.00 0.00 C ATOM 444 CD ARG A 29 34.217 7.212 17.461 1.00 0.00 C ATOM 445 NE ARG A 29 33.452 8.447 17.611 1.00 0.00 N ATOM 446 CZ ARG A 29 33.878 9.496 18.304 1.00 0.00 C ATOM 447 NH1 ARG A 29 35.057 9.461 18.909 1.00 0.00 N ATOM 448 NH2 ARG A 29 33.123 10.584 18.394 1.00 0.00 N ATOM 0 H ARG A 29 33.688 4.096 14.489 1.00 0.00 H new ATOM 0 HA ARG A 29 35.637 5.910 13.738 1.00 0.00 H new ATOM 0 HB2 ARG A 29 34.364 7.502 14.959 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.210 6.316 14.381 1.00 0.00 H new ATOM 0 HG2 ARG A 29 32.475 6.372 16.530 1.00 0.00 H new ATOM 0 HG3 ARG A 29 33.770 5.221 16.795 1.00 0.00 H new ATOM 0 HD2 ARG A 29 34.324 6.732 18.434 1.00 0.00 H new ATOM 0 HD3 ARG A 29 35.221 7.448 17.110 1.00 0.00 H new ATOM 0 HE ARG A 29 32.540 8.507 17.158 1.00 0.00 H new ATOM 0 HH11 ARG A 29 35.640 8.626 18.843 1.00 0.00 H new ATOM 0 HH12 ARG A 29 35.382 10.269 19.441 1.00 0.00 H new ATOM 0 HH21 ARG A 29 32.215 10.614 17.931 1.00 0.00 H new ATOM 0 HH22 ARG A 29 33.451 11.390 18.927 1.00 0.00 H new ATOM 462 N ALA A 30 36.166 4.596 16.675 1.00 0.00 N ATOM 463 CA ALA A 30 37.127 4.487 17.765 1.00 0.00 C ATOM 464 C ALA A 30 38.485 4.016 17.255 1.00 0.00 C ATOM 465 O ALA A 30 39.526 4.420 17.772 1.00 0.00 O ATOM 466 CB ALA A 30 36.605 3.540 18.836 1.00 0.00 C ATOM 0 H ALA A 30 35.429 3.891 16.691 1.00 0.00 H new ATOM 0 HA ALA A 30 37.257 5.477 18.203 1.00 0.00 H new ATOM 0 HB1 ALA A 30 37.333 3.468 19.644 1.00 0.00 H new ATOM 0 HB2 ALA A 30 35.662 3.920 19.230 1.00 0.00 H new ATOM 0 HB3 ALA A 30 36.445 2.553 18.402 1.00 0.00 H new ATOM 472 N GLU A 31 38.465 3.159 16.239 1.00 0.00 N ATOM 473 CA GLU A 31 39.696 2.632 15.661 1.00 0.00 C ATOM 474 C GLU A 31 40.358 3.667 14.756 1.00 0.00 C ATOM 475 O GLU A 31 41.576 3.664 14.581 1.00 0.00 O ATOM 476 CB GLU A 31 39.408 1.355 14.869 1.00 0.00 C ATOM 477 CG GLU A 31 39.554 0.084 15.689 1.00 0.00 C ATOM 478 CD GLU A 31 39.621 -1.162 14.827 1.00 0.00 C ATOM 479 OE1 GLU A 31 40.232 -1.099 13.740 1.00 0.00 O ATOM 480 OE2 GLU A 31 39.063 -2.199 15.242 1.00 0.00 O ATOM 0 H GLU A 31 37.611 2.815 15.800 1.00 0.00 H new ATOM 0 HA GLU A 31 40.380 2.398 16.477 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.395 1.406 14.470 1.00 0.00 H new ATOM 0 HB3 GLU A 31 40.084 1.306 14.016 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.456 0.150 16.297 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.712 0.001 16.376 1.00 0.00 H new ATOM 487 N GLN A 32 39.546 4.549 14.182 1.00 0.00 N ATOM 488 CA GLN A 32 40.052 5.588 13.294 1.00 0.00 C ATOM 489 C GLN A 32 40.973 6.545 14.044 1.00 0.00 C ATOM 490 O GLN A 32 41.856 7.165 13.451 1.00 0.00 O ATOM 491 CB GLN A 32 38.892 6.364 12.668 1.00 0.00 C ATOM 492 CG GLN A 32 39.337 7.447 11.698 1.00 0.00 C ATOM 493 CD GLN A 32 38.170 8.157 11.041 1.00 0.00 C ATOM 494 OE1 GLN A 32 37.705 7.756 9.974 1.00 0.00 O ATOM 495 NE2 GLN A 32 37.689 9.219 11.677 1.00 0.00 N ATOM 0 H GLN A 32 38.535 4.564 14.316 1.00 0.00 H new ATOM 0 HA GLN A 32 40.626 5.106 12.503 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.239 5.665 12.145 1.00 0.00 H new ATOM 0 HB3 GLN A 32 38.300 6.820 13.462 1.00 0.00 H new ATOM 0 HG2 GLN A 32 39.949 8.176 12.229 1.00 0.00 H new ATOM 0 HG3 GLN A 32 39.967 7.003 10.928 1.00 0.00 H new ATOM 0 HE21 GLN A 32 38.105 9.517 12.560 1.00 0.00 H new ATOM 0 HE22 GLN A 32 36.904 9.737 11.283 1.00 0.00 H new ATOM 504 N ILE A 33 40.761 6.660 15.351 1.00 0.00 N ATOM 505 CA ILE A 33 41.572 7.540 16.182 1.00 0.00 C ATOM 506 C ILE A 33 42.830 6.830 16.671 1.00 0.00 C ATOM 507 O ILE A 33 43.939 7.349 16.544 1.00 0.00 O ATOM 508 CB ILE A 33 40.780 8.054 17.399 1.00 0.00 C ATOM 509 CG1 ILE A 33 39.505 8.765 16.941 1.00 0.00 C ATOM 510 CG2 ILE A 33 41.642 8.987 18.236 1.00 0.00 C ATOM 511 CD1 ILE A 33 38.580 9.139 18.079 1.00 0.00 C ATOM 0 H ILE A 33 40.034 6.154 15.857 1.00 0.00 H new ATOM 0 HA ILE A 33 41.856 8.388 15.559 1.00 0.00 H new ATOM 0 HB ILE A 33 40.497 7.202 18.016 1.00 0.00 H new ATOM 0 HG12 ILE A 33 39.778 9.667 16.394 1.00 0.00 H new ATOM 0 HG13 ILE A 33 38.969 8.120 16.245 1.00 0.00 H new ATOM 0 HG21 ILE A 33 41.068 9.342 19.092 1.00 0.00 H new ATOM 0 HG22 ILE A 33 42.524 8.451 18.587 1.00 0.00 H new ATOM 0 HG23 ILE A 33 41.952 9.838 17.629 1.00 0.00 H new ATOM 0 HD11 ILE A 33 37.697 9.639 17.681 1.00 0.00 H new ATOM 0 HD12 ILE A 33 38.277 8.238 18.613 1.00 0.00 H new ATOM 0 HD13 ILE A 33 39.099 9.809 18.764 1.00 0.00 H new ATOM 523 N LYS A 34 42.650 5.638 17.230 1.00 0.00 N ATOM 524 CA LYS A 34 43.769 4.853 17.736 1.00 0.00 C ATOM 525 C LYS A 34 44.689 4.421 16.599 1.00 0.00 C ATOM 526 O LYS A 34 45.882 4.198 16.804 1.00 0.00 O ATOM 527 CB LYS A 34 43.257 3.621 18.487 1.00 0.00 C ATOM 528 CG LYS A 34 44.360 2.672 18.923 1.00 0.00 C ATOM 529 CD LYS A 34 43.806 1.504 19.722 1.00 0.00 C ATOM 530 CE LYS A 34 43.388 1.932 21.120 1.00 0.00 C ATOM 531 NZ LYS A 34 42.715 0.829 21.860 1.00 0.00 N ATOM 0 H LYS A 34 41.739 5.194 17.344 1.00 0.00 H new ATOM 0 HA LYS A 34 44.338 5.480 18.423 1.00 0.00 H new ATOM 0 HB2 LYS A 34 42.701 3.947 19.366 1.00 0.00 H new ATOM 0 HB3 LYS A 34 42.557 3.082 17.849 1.00 0.00 H new ATOM 0 HG2 LYS A 34 44.887 2.297 18.045 1.00 0.00 H new ATOM 0 HG3 LYS A 34 45.090 3.213 19.526 1.00 0.00 H new ATOM 0 HD2 LYS A 34 42.949 1.078 19.199 1.00 0.00 H new ATOM 0 HD3 LYS A 34 44.559 0.719 19.791 1.00 0.00 H new ATOM 0 HE2 LYS A 34 44.266 2.260 21.677 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.715 2.787 21.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 42.446 1.161 22.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 41.863 0.532 21.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.365 0.022 21.947 1.00 0.00 H new ATOM 545 N ALA A 35 44.128 4.308 15.400 1.00 0.00 N ATOM 546 CA ALA A 35 44.899 3.907 14.230 1.00 0.00 C ATOM 547 C ALA A 35 46.113 4.810 14.037 1.00 0.00 C ATOM 548 O ALA A 35 47.172 4.356 13.605 1.00 0.00 O ATOM 549 CB ALA A 35 44.022 3.927 12.987 1.00 0.00 C ATOM 0 H ALA A 35 43.142 4.489 15.213 1.00 0.00 H new ATOM 0 HA ALA A 35 45.257 2.890 14.393 1.00 0.00 H new ATOM 0 HB1 ALA A 35 44.611 3.625 12.121 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.189 3.236 13.118 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.636 4.934 12.830 1.00 0.00 H new ATOM 555 N GLU A 36 45.951 6.089 14.360 1.00 0.00 N ATOM 556 CA GLU A 36 47.034 7.055 14.220 1.00 0.00 C ATOM 557 C GLU A 36 47.990 6.976 15.407 1.00 0.00 C ATOM 558 O GLU A 36 49.205 7.094 15.248 1.00 0.00 O ATOM 559 CB GLU A 36 46.471 8.472 14.099 1.00 0.00 C ATOM 560 CG GLU A 36 45.557 8.663 12.901 1.00 0.00 C ATOM 561 CD GLU A 36 46.301 8.591 11.581 1.00 0.00 C ATOM 562 OE1 GLU A 36 47.202 9.426 11.361 1.00 0.00 O ATOM 563 OE2 GLU A 36 45.981 7.697 10.769 1.00 0.00 O ATOM 0 H GLU A 36 45.081 6.480 14.720 1.00 0.00 H new ATOM 0 HA GLU A 36 47.587 6.813 13.313 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.920 8.714 15.008 1.00 0.00 H new ATOM 0 HB3 GLU A 36 47.299 9.178 14.030 1.00 0.00 H new ATOM 0 HG2 GLU A 36 44.779 7.900 12.917 1.00 0.00 H new ATOM 0 HG3 GLU A 36 45.058 9.629 12.980 1.00 0.00 H new ATOM 570 N ALA A 37 47.432 6.775 16.597 1.00 0.00 N ATOM 571 CA ALA A 37 48.234 6.679 17.810 1.00 0.00 C ATOM 572 C ALA A 37 49.356 5.659 17.647 1.00 0.00 C ATOM 573 O ALA A 37 50.450 5.835 18.184 1.00 0.00 O ATOM 574 CB ALA A 37 47.354 6.313 18.996 1.00 0.00 C ATOM 0 H ALA A 37 46.428 6.676 16.746 1.00 0.00 H new ATOM 0 HA ALA A 37 48.688 7.653 17.994 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.966 6.245 19.896 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.591 7.079 19.133 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.874 5.352 18.810 1.00 0.00 H new ATOM 580 N ILE A 38 49.078 4.593 16.904 1.00 0.00 N ATOM 581 CA ILE A 38 50.065 3.546 16.670 1.00 0.00 C ATOM 582 C ILE A 38 51.238 4.070 15.849 1.00 0.00 C ATOM 583 O ILE A 38 52.346 4.224 16.362 1.00 0.00 O ATOM 584 CB ILE A 38 49.443 2.339 15.944 1.00 0.00 C ATOM 585 CG1 ILE A 38 48.234 1.816 16.721 1.00 0.00 C ATOM 586 CG2 ILE A 38 50.479 1.239 15.763 1.00 0.00 C ATOM 587 CD1 ILE A 38 46.986 1.678 15.876 1.00 0.00 C ATOM 0 H ILE A 38 48.177 4.432 16.454 1.00 0.00 H new ATOM 0 HA ILE A 38 50.424 3.226 17.648 1.00 0.00 H new ATOM 0 HB ILE A 38 49.106 2.661 14.959 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.481 0.845 17.151 1.00 0.00 H new ATOM 0 HG13 ILE A 38 48.027 2.490 17.552 1.00 0.00 H new ATOM 0 HG21 ILE A 38 50.025 0.392 15.248 1.00 0.00 H new ATOM 0 HG22 ILE A 38 51.313 1.618 15.172 1.00 0.00 H new ATOM 0 HG23 ILE A 38 50.843 0.918 16.739 1.00 0.00 H new ATOM 0 HD11 ILE A 38 46.169 1.302 16.492 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.714 2.651 15.467 1.00 0.00 H new ATOM 0 HD13 ILE A 38 47.175 0.981 15.059 1.00 0.00 H new ATOM 599 N GLU A 39 50.986 4.344 14.573 1.00 0.00 N ATOM 600 CA GLU A 39 52.022 4.852 13.682 1.00 0.00 C ATOM 601 C GLU A 39 52.713 6.070 14.289 1.00 0.00 C ATOM 602 O GLU A 39 53.886 6.326 14.023 1.00 0.00 O ATOM 603 CB GLU A 39 51.423 5.216 12.322 1.00 0.00 C ATOM 604 CG GLU A 39 51.555 4.116 11.283 1.00 0.00 C ATOM 605 CD GLU A 39 52.386 4.539 10.087 1.00 0.00 C ATOM 606 OE1 GLU A 39 52.262 5.708 9.664 1.00 0.00 O ATOM 607 OE2 GLU A 39 53.158 3.703 9.575 1.00 0.00 O ATOM 0 H GLU A 39 50.074 4.223 14.133 1.00 0.00 H new ATOM 0 HA GLU A 39 52.765 4.066 13.545 1.00 0.00 H new ATOM 0 HB2 GLU A 39 50.368 5.456 12.452 1.00 0.00 H new ATOM 0 HB3 GLU A 39 51.911 6.116 11.949 1.00 0.00 H new ATOM 0 HG2 GLU A 39 52.009 3.239 11.744 1.00 0.00 H new ATOM 0 HG3 GLU A 39 50.562 3.820 10.944 1.00 0.00 H new