USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=2 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+ -157:sc= -0.0817 (180deg=-0.466) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= -0.118 (180deg=-1.08) USER MOD Single : A 28 ASN : amide:sc= -0.253 X(o=-0.25,f=0) 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 21.971 -3.512 8.713 1.00 0.00 N ATOM 281 CA ALA A 19 22.413 -3.162 10.057 1.00 0.00 C ATOM 282 C ALA A 19 23.896 -3.465 10.243 1.00 0.00 C ATOM 283 O ALA A 19 24.569 -2.840 11.063 1.00 0.00 O ATOM 284 CB ALA A 19 21.585 -3.906 11.095 1.00 0.00 C ATOM 0 HA ALA A 19 22.268 -2.090 10.194 1.00 0.00 H new ATOM 0 HB1 ALA A 19 21.926 -3.635 12.094 1.00 0.00 H new ATOM 0 HB2 ALA A 19 20.535 -3.636 10.984 1.00 0.00 H new ATOM 0 HB3 ALA A 19 21.701 -4.980 10.951 1.00 0.00 H new ATOM 290 N VAL A 20 24.399 -4.428 9.478 1.00 0.00 N ATOM 291 CA VAL A 20 25.803 -4.813 9.558 1.00 0.00 C ATOM 292 C VAL A 20 26.715 -3.643 9.209 1.00 0.00 C ATOM 293 O VAL A 20 27.802 -3.499 9.770 1.00 0.00 O ATOM 294 CB VAL A 20 26.116 -5.993 8.619 1.00 0.00 C ATOM 295 CG1 VAL A 20 27.589 -6.364 8.700 1.00 0.00 C ATOM 296 CG2 VAL A 20 25.237 -7.188 8.954 1.00 0.00 C ATOM 0 H VAL A 20 23.855 -4.956 8.796 1.00 0.00 H new ATOM 0 HA VAL A 20 25.989 -5.119 10.588 1.00 0.00 H new ATOM 0 HB VAL A 20 25.899 -5.688 7.595 1.00 0.00 H new ATOM 0 HG11 VAL A 20 27.791 -7.200 8.030 1.00 0.00 H new ATOM 0 HG12 VAL A 20 28.196 -5.508 8.406 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.836 -6.651 9.722 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.472 -8.012 8.281 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.420 -7.497 9.983 1.00 0.00 H new ATOM 0 HG23 VAL A 20 24.189 -6.912 8.838 1.00 0.00 H new ATOM 306 N LYS A 21 26.266 -2.808 8.278 1.00 0.00 N ATOM 307 CA LYS A 21 27.040 -1.648 7.853 1.00 0.00 C ATOM 308 C LYS A 21 26.960 -0.531 8.889 1.00 0.00 C ATOM 309 O LYS A 21 27.887 0.267 9.027 1.00 0.00 O ATOM 310 CB LYS A 21 26.536 -1.140 6.501 1.00 0.00 C ATOM 311 CG LYS A 21 27.561 -1.256 5.386 1.00 0.00 C ATOM 312 CD LYS A 21 28.213 0.083 5.086 1.00 0.00 C ATOM 313 CE LYS A 21 27.316 0.958 4.222 1.00 0.00 C ATOM 314 NZ LYS A 21 27.113 0.375 2.867 1.00 0.00 N ATOM 0 H LYS A 21 25.369 -2.913 7.803 1.00 0.00 H new ATOM 0 HA LYS A 21 28.081 -1.954 7.754 1.00 0.00 H new ATOM 0 HB2 LYS A 21 25.643 -1.700 6.222 1.00 0.00 H new ATOM 0 HB3 LYS A 21 26.239 -0.096 6.603 1.00 0.00 H new ATOM 0 HG2 LYS A 21 28.326 -1.979 5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 21 27.079 -1.637 4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 21 28.435 0.598 6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 21 29.163 -0.079 4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 21 26.350 1.084 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 21 27.758 1.950 4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 26.850 1.129 2.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 27.994 -0.077 2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 26.354 -0.335 2.905 1.00 0.00 H new ATOM 328 N GLU A 22 25.848 -0.483 9.616 1.00 0.00 N ATOM 329 CA GLU A 22 25.649 0.536 10.640 1.00 0.00 C ATOM 330 C GLU A 22 26.416 0.186 11.912 1.00 0.00 C ATOM 331 O GLU A 22 27.144 1.015 12.459 1.00 0.00 O ATOM 332 CB GLU A 22 24.160 0.690 10.956 1.00 0.00 C ATOM 333 CG GLU A 22 23.364 1.336 9.834 1.00 0.00 C ATOM 334 CD GLU A 22 22.081 1.978 10.324 1.00 0.00 C ATOM 335 OE1 GLU A 22 22.162 2.996 11.042 1.00 0.00 O ATOM 336 OE2 GLU A 22 20.994 1.461 9.989 1.00 0.00 O ATOM 0 H GLU A 22 25.072 -1.137 9.515 1.00 0.00 H new ATOM 0 HA GLU A 22 26.031 1.481 10.254 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.739 -0.292 11.170 1.00 0.00 H new ATOM 0 HB3 GLU A 22 24.049 1.288 11.860 1.00 0.00 H new ATOM 0 HG2 GLU A 22 23.980 2.091 9.345 1.00 0.00 H new ATOM 0 HG3 GLU A 22 23.125 0.583 9.083 1.00 0.00 H new ATOM 343 N ILE A 23 26.247 -1.047 12.378 1.00 0.00 N ATOM 344 CA ILE A 23 26.923 -1.508 13.584 1.00 0.00 C ATOM 345 C ILE A 23 28.438 -1.467 13.415 1.00 0.00 C ATOM 346 O ILE A 23 29.171 -1.205 14.367 1.00 0.00 O ATOM 347 CB ILE A 23 26.497 -2.940 13.956 1.00 0.00 C ATOM 348 CG1 ILE A 23 26.870 -3.914 12.836 1.00 0.00 C ATOM 349 CG2 ILE A 23 25.002 -2.993 14.235 1.00 0.00 C ATOM 350 CD1 ILE A 23 28.202 -4.598 13.050 1.00 0.00 C ATOM 0 H ILE A 23 25.647 -1.745 11.938 1.00 0.00 H new ATOM 0 HA ILE A 23 26.631 -0.831 14.387 1.00 0.00 H new ATOM 0 HB ILE A 23 27.026 -3.237 14.861 1.00 0.00 H new ATOM 0 HG12 ILE A 23 26.091 -4.672 12.750 1.00 0.00 H new ATOM 0 HG13 ILE A 23 26.896 -3.374 11.889 1.00 0.00 H new ATOM 0 HG21 ILE A 23 24.717 -4.012 14.496 1.00 0.00 H new ATOM 0 HG22 ILE A 23 24.762 -2.325 15.063 1.00 0.00 H new ATOM 0 HG23 ILE A 23 24.455 -2.680 13.346 1.00 0.00 H new ATOM 0 HD11 ILE A 23 28.402 -5.274 12.218 1.00 0.00 H new ATOM 0 HD12 ILE A 23 28.991 -3.848 13.106 1.00 0.00 H new ATOM 0 HD13 ILE A 23 28.174 -5.166 13.980 1.00 0.00 H new ATOM 362 N GLU A 24 28.898 -1.727 12.195 1.00 0.00 N ATOM 363 CA GLU A 24 30.327 -1.720 11.901 1.00 0.00 C ATOM 364 C GLU A 24 30.833 -0.294 11.698 1.00 0.00 C ATOM 365 O GLU A 24 31.977 0.020 12.022 1.00 0.00 O ATOM 366 CB GLU A 24 30.618 -2.558 10.655 1.00 0.00 C ATOM 367 CG GLU A 24 30.189 -1.891 9.359 1.00 0.00 C ATOM 368 CD GLU A 24 30.405 -2.777 8.147 1.00 0.00 C ATOM 369 OE1 GLU A 24 30.646 -3.988 8.334 1.00 0.00 O ATOM 370 OE2 GLU A 24 30.332 -2.260 7.013 1.00 0.00 O ATOM 0 H GLU A 24 28.303 -1.945 11.395 1.00 0.00 H new ATOM 0 HA GLU A 24 30.850 -2.155 12.753 1.00 0.00 H new ATOM 0 HB2 GLU A 24 31.687 -2.767 10.610 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.109 -3.518 10.746 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.135 -1.622 9.425 1.00 0.00 H new ATOM 0 HG3 GLU A 24 30.747 -0.963 9.230 1.00 0.00 H new ATOM 377 N GLU A 25 29.971 0.563 11.160 1.00 0.00 N ATOM 378 CA GLU A 25 30.331 1.954 10.913 1.00 0.00 C ATOM 379 C GLU A 25 30.817 2.626 12.194 1.00 0.00 C ATOM 380 O GLU A 25 31.748 3.431 12.170 1.00 0.00 O ATOM 381 CB GLU A 25 29.135 2.720 10.344 1.00 0.00 C ATOM 382 CG GLU A 25 29.368 4.218 10.234 1.00 0.00 C ATOM 383 CD GLU A 25 30.682 4.555 9.558 1.00 0.00 C ATOM 384 OE1 GLU A 25 30.935 4.024 8.456 1.00 0.00 O ATOM 385 OE2 GLU A 25 31.458 5.350 10.130 1.00 0.00 O ATOM 0 H GLU A 25 29.019 0.319 10.887 1.00 0.00 H new ATOM 0 HA GLU A 25 31.142 1.969 10.185 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.897 2.324 9.357 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.266 2.542 10.977 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.549 4.669 9.674 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.353 4.659 11.231 1.00 0.00 H new ATOM 392 N ALA A 26 30.181 2.289 13.310 1.00 0.00 N ATOM 393 CA ALA A 26 30.548 2.858 14.601 1.00 0.00 C ATOM 394 C ALA A 26 31.932 2.386 15.034 1.00 0.00 C ATOM 395 O ALA A 26 32.701 3.143 15.627 1.00 0.00 O ATOM 396 CB ALA A 26 29.511 2.494 15.653 1.00 0.00 C ATOM 0 H ALA A 26 29.408 1.624 13.347 1.00 0.00 H new ATOM 0 HA ALA A 26 30.578 3.943 14.497 1.00 0.00 H new ATOM 0 HB1 ALA A 26 29.798 2.926 16.612 1.00 0.00 H new ATOM 0 HB2 ALA A 26 28.538 2.886 15.356 1.00 0.00 H new ATOM 0 HB3 ALA A 26 29.453 1.410 15.746 1.00 0.00 H new ATOM 402 N LYS A 27 32.244 1.129 14.736 1.00 0.00 N ATOM 403 CA LYS A 27 33.535 0.555 15.094 1.00 0.00 C ATOM 404 C LYS A 27 34.667 1.255 14.350 1.00 0.00 C ATOM 405 O LYS A 27 35.723 1.528 14.920 1.00 0.00 O ATOM 406 CB LYS A 27 33.555 -0.943 14.781 1.00 0.00 C ATOM 407 CG LYS A 27 32.638 -1.763 15.672 1.00 0.00 C ATOM 408 CD LYS A 27 32.974 -3.243 15.606 1.00 0.00 C ATOM 409 CE LYS A 27 34.034 -3.621 16.630 1.00 0.00 C ATOM 410 NZ LYS A 27 35.411 -3.467 16.086 1.00 0.00 N ATOM 0 H LYS A 27 31.619 0.488 14.247 1.00 0.00 H new ATOM 0 HA LYS A 27 33.684 0.699 16.164 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.266 -1.092 13.741 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.575 -1.314 14.884 1.00 0.00 H new ATOM 0 HG2 LYS A 27 32.723 -1.415 16.702 1.00 0.00 H new ATOM 0 HG3 LYS A 27 31.602 -1.610 15.369 1.00 0.00 H new ATOM 0 HD2 LYS A 27 32.072 -3.830 15.781 1.00 0.00 H new ATOM 0 HD3 LYS A 27 33.328 -3.492 14.606 1.00 0.00 H new ATOM 0 HE2 LYS A 27 33.922 -2.996 17.516 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.882 -4.653 16.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 36.035 -4.179 16.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 35.393 -3.598 15.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 35.768 -2.516 16.308 1.00 0.00 H new ATOM 424 N ASN A 28 34.440 1.545 13.073 1.00 0.00 N ATOM 425 CA ASN A 28 35.441 2.216 12.251 1.00 0.00 C ATOM 426 C ASN A 28 35.827 3.562 12.854 1.00 0.00 C ATOM 427 O ASN A 28 37.002 3.931 12.875 1.00 0.00 O ATOM 428 CB ASN A 28 34.913 2.414 10.828 1.00 0.00 C ATOM 429 CG ASN A 28 35.272 1.260 9.912 1.00 0.00 C ATOM 430 OD1 ASN A 28 35.709 1.465 8.779 1.00 0.00 O ATOM 431 ND2 ASN A 28 35.089 0.039 10.400 1.00 0.00 N ATOM 0 H ASN A 28 33.572 1.326 12.585 1.00 0.00 H new ATOM 0 HA ASN A 28 36.329 1.585 12.217 1.00 0.00 H new ATOM 0 HB2 ASN A 28 33.829 2.527 10.858 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.319 3.339 10.418 1.00 0.00 H new ATOM 0 HD21 ASN A 28 35.313 -0.777 9.830 1.00 0.00 H new ATOM 0 HD22 ASN A 28 34.724 -0.083 11.345 1.00 0.00 H new ATOM 438 N ARG A 29 34.831 4.292 13.346 1.00 0.00 N ATOM 439 CA ARG A 29 35.066 5.598 13.950 1.00 0.00 C ATOM 440 C ARG A 29 36.120 5.507 15.049 1.00 0.00 C ATOM 441 O ARG A 29 36.887 6.445 15.267 1.00 0.00 O ATOM 442 CB ARG A 29 33.764 6.160 14.523 1.00 0.00 C ATOM 443 CG ARG A 29 32.642 6.260 13.502 1.00 0.00 C ATOM 444 CD ARG A 29 32.662 7.598 12.781 1.00 0.00 C ATOM 445 NE ARG A 29 31.466 7.799 11.967 1.00 0.00 N ATOM 446 CZ ARG A 29 30.267 8.063 12.474 1.00 0.00 C ATOM 447 NH1 ARG A 29 30.105 8.156 13.787 1.00 0.00 N ATOM 448 NH2 ARG A 29 29.227 8.233 11.668 1.00 0.00 N ATOM 0 H ARG A 29 33.853 4.001 13.338 1.00 0.00 H new ATOM 0 HA ARG A 29 35.433 6.269 13.173 1.00 0.00 H new ATOM 0 HB2 ARG A 29 33.437 5.527 15.348 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.956 7.150 14.937 1.00 0.00 H new ATOM 0 HG2 ARG A 29 32.737 5.453 12.776 1.00 0.00 H new ATOM 0 HG3 ARG A 29 31.682 6.129 14.001 1.00 0.00 H new ATOM 0 HD2 ARG A 29 32.742 8.403 13.512 1.00 0.00 H new ATOM 0 HD3 ARG A 29 33.546 7.655 12.146 1.00 0.00 H new ATOM 0 HE ARG A 29 31.557 7.733 10.953 1.00 0.00 H new ATOM 0 HH11 ARG A 29 30.902 8.025 14.410 1.00 0.00 H new ATOM 0 HH12 ARG A 29 29.183 8.359 14.174 1.00 0.00 H new ATOM 0 HH21 ARG A 29 29.348 8.161 10.658 1.00 0.00 H new ATOM 0 HH22 ARG A 29 28.307 8.436 12.059 1.00 0.00 H new ATOM 462 N ALA A 30 36.152 4.371 15.738 1.00 0.00 N ATOM 463 CA ALA A 30 37.113 4.157 16.814 1.00 0.00 C ATOM 464 C ALA A 30 38.519 3.949 16.260 1.00 0.00 C ATOM 465 O ALA A 30 39.508 4.275 16.916 1.00 0.00 O ATOM 466 CB ALA A 30 36.697 2.966 17.664 1.00 0.00 C ATOM 0 H ALA A 30 35.524 3.585 15.571 1.00 0.00 H new ATOM 0 HA ALA A 30 37.125 5.049 17.440 1.00 0.00 H new ATOM 0 HB1 ALA A 30 37.423 2.818 18.463 1.00 0.00 H new ATOM 0 HB2 ALA A 30 35.714 3.153 18.097 1.00 0.00 H new ATOM 0 HB3 ALA A 30 36.655 2.072 17.042 1.00 0.00 H new ATOM 472 N GLU A 31 38.599 3.403 15.051 1.00 0.00 N ATOM 473 CA GLU A 31 39.885 3.151 14.411 1.00 0.00 C ATOM 474 C GLU A 31 40.512 4.451 13.917 1.00 0.00 C ATOM 475 O GLU A 31 41.734 4.582 13.866 1.00 0.00 O ATOM 476 CB GLU A 31 39.716 2.177 13.243 1.00 0.00 C ATOM 477 CG GLU A 31 39.346 0.767 13.675 1.00 0.00 C ATOM 478 CD GLU A 31 39.497 -0.244 12.555 1.00 0.00 C ATOM 479 OE1 GLU A 31 38.754 -0.138 11.557 1.00 0.00 O ATOM 480 OE2 GLU A 31 40.357 -1.141 12.676 1.00 0.00 O ATOM 0 H GLU A 31 37.789 3.127 14.495 1.00 0.00 H new ATOM 0 HA GLU A 31 40.549 2.707 15.152 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.945 2.557 12.573 1.00 0.00 H new ATOM 0 HB3 GLU A 31 40.644 2.142 12.673 1.00 0.00 H new ATOM 0 HG2 GLU A 31 39.976 0.471 14.514 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.316 0.758 14.031 1.00 0.00 H new ATOM 487 N GLN A 32 39.664 5.409 13.554 1.00 0.00 N ATOM 488 CA GLN A 32 40.135 6.698 13.062 1.00 0.00 C ATOM 489 C GLN A 32 40.900 7.448 14.148 1.00 0.00 C ATOM 490 O GLN A 32 41.769 8.270 13.853 1.00 0.00 O ATOM 491 CB GLN A 32 38.956 7.544 12.576 1.00 0.00 C ATOM 492 CG GLN A 32 38.464 7.160 11.190 1.00 0.00 C ATOM 493 CD GLN A 32 37.702 8.281 10.510 1.00 0.00 C ATOM 494 OE1 GLN A 32 38.051 8.704 9.408 1.00 0.00 O ATOM 495 NE2 GLN A 32 36.655 8.768 11.166 1.00 0.00 N ATOM 0 H GLN A 32 38.649 5.317 13.591 1.00 0.00 H new ATOM 0 HA GLN A 32 40.811 6.515 12.227 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.133 7.447 13.284 1.00 0.00 H new ATOM 0 HB3 GLN A 32 39.250 8.594 12.570 1.00 0.00 H new ATOM 0 HG2 GLN A 32 39.316 6.877 10.572 1.00 0.00 H new ATOM 0 HG3 GLN A 32 37.821 6.283 11.267 1.00 0.00 H new ATOM 0 HE21 GLN A 32 36.402 8.387 12.078 1.00 0.00 H new ATOM 0 HE22 GLN A 32 36.104 9.523 10.758 1.00 0.00 H new ATOM 504 N ILE A 33 40.572 7.160 15.402 1.00 0.00 N ATOM 505 CA ILE A 33 41.229 7.807 16.531 1.00 0.00 C ATOM 506 C ILE A 33 42.441 7.006 16.995 1.00 0.00 C ATOM 507 O ILE A 33 43.526 7.555 17.186 1.00 0.00 O ATOM 508 CB ILE A 33 40.263 7.988 17.717 1.00 0.00 C ATOM 509 CG1 ILE A 33 38.992 8.708 17.262 1.00 0.00 C ATOM 510 CG2 ILE A 33 40.942 8.758 18.840 1.00 0.00 C ATOM 511 CD1 ILE A 33 39.241 10.112 16.758 1.00 0.00 C ATOM 0 H ILE A 33 39.855 6.483 15.663 1.00 0.00 H new ATOM 0 HA ILE A 33 41.555 8.788 16.186 1.00 0.00 H new ATOM 0 HB ILE A 33 39.985 7.004 18.094 1.00 0.00 H new ATOM 0 HG12 ILE A 33 38.517 8.126 16.472 1.00 0.00 H new ATOM 0 HG13 ILE A 33 38.289 8.749 18.094 1.00 0.00 H new ATOM 0 HG21 ILE A 33 40.247 8.878 19.671 1.00 0.00 H new ATOM 0 HG22 ILE A 33 41.821 8.209 19.178 1.00 0.00 H new ATOM 0 HG23 ILE A 33 41.246 9.740 18.476 1.00 0.00 H new ATOM 0 HD11 ILE A 33 38.296 10.562 16.453 1.00 0.00 H new ATOM 0 HD12 ILE A 33 39.688 10.710 17.552 1.00 0.00 H new ATOM 0 HD13 ILE A 33 39.919 10.078 15.905 1.00 0.00 H new ATOM 523 N LYS A 34 42.249 5.703 17.172 1.00 0.00 N ATOM 524 CA LYS A 34 43.327 4.824 17.610 1.00 0.00 C ATOM 525 C LYS A 34 44.519 4.910 16.663 1.00 0.00 C ATOM 526 O LYS A 34 45.652 4.623 17.049 1.00 0.00 O ATOM 527 CB LYS A 34 42.831 3.378 17.692 1.00 0.00 C ATOM 528 CG LYS A 34 43.937 2.369 17.945 1.00 0.00 C ATOM 529 CD LYS A 34 43.392 1.080 18.536 1.00 0.00 C ATOM 530 CE LYS A 34 42.930 1.277 19.971 1.00 0.00 C ATOM 531 NZ LYS A 34 42.544 -0.011 20.612 1.00 0.00 N ATOM 0 H LYS A 34 41.357 5.232 17.019 1.00 0.00 H new ATOM 0 HA LYS A 34 43.648 5.149 18.600 1.00 0.00 H new ATOM 0 HB2 LYS A 34 42.091 3.301 18.489 1.00 0.00 H new ATOM 0 HB3 LYS A 34 42.324 3.123 16.761 1.00 0.00 H new ATOM 0 HG2 LYS A 34 44.453 2.152 17.010 1.00 0.00 H new ATOM 0 HG3 LYS A 34 44.674 2.798 18.624 1.00 0.00 H new ATOM 0 HD2 LYS A 34 42.559 0.724 17.930 1.00 0.00 H new ATOM 0 HD3 LYS A 34 44.162 0.309 18.503 1.00 0.00 H new ATOM 0 HE2 LYS A 34 43.727 1.745 20.548 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.081 1.960 19.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 42.235 0.166 21.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 41.766 -0.446 20.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.361 -0.654 20.619 1.00 0.00 H new ATOM 545 N ALA A 35 44.256 5.309 15.423 1.00 0.00 N ATOM 546 CA ALA A 35 45.309 5.437 14.423 1.00 0.00 C ATOM 547 C ALA A 35 46.445 6.318 14.930 1.00 0.00 C ATOM 548 O ALA A 35 47.600 6.138 14.546 1.00 0.00 O ATOM 549 CB ALA A 35 44.741 5.999 13.128 1.00 0.00 C ATOM 0 H ALA A 35 43.323 5.549 15.087 1.00 0.00 H new ATOM 0 HA ALA A 35 45.714 4.444 14.229 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.538 6.089 12.390 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.969 5.329 12.748 1.00 0.00 H new ATOM 0 HB3 ALA A 35 44.308 6.981 13.317 1.00 0.00 H new ATOM 555 N GLU A 36 46.109 7.269 15.795 1.00 0.00 N ATOM 556 CA GLU A 36 47.103 8.179 16.354 1.00 0.00 C ATOM 557 C GLU A 36 47.936 7.482 17.426 1.00 0.00 C ATOM 558 O GLU A 36 49.159 7.612 17.459 1.00 0.00 O ATOM 559 CB GLU A 36 46.421 9.414 16.945 1.00 0.00 C ATOM 560 CG GLU A 36 45.702 10.265 15.912 1.00 0.00 C ATOM 561 CD GLU A 36 44.256 9.850 15.717 1.00 0.00 C ATOM 562 OE1 GLU A 36 44.015 8.860 14.995 1.00 0.00 O ATOM 563 OE2 GLU A 36 43.366 10.514 16.288 1.00 0.00 O ATOM 0 H GLU A 36 45.157 7.430 16.124 1.00 0.00 H new ATOM 0 HA GLU A 36 47.767 8.491 15.548 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.705 9.096 17.703 1.00 0.00 H new ATOM 0 HB3 GLU A 36 47.169 10.025 17.450 1.00 0.00 H new ATOM 0 HG2 GLU A 36 45.738 11.310 16.220 1.00 0.00 H new ATOM 0 HG3 GLU A 36 46.228 10.195 14.960 1.00 0.00 H new ATOM 570 N ALA A 37 47.263 6.743 18.302 1.00 0.00 N ATOM 571 CA ALA A 37 47.940 6.025 19.375 1.00 0.00 C ATOM 572 C ALA A 37 49.087 5.180 18.831 1.00 0.00 C ATOM 573 O ALA A 37 50.084 4.954 19.519 1.00 0.00 O ATOM 574 CB ALA A 37 46.950 5.150 20.131 1.00 0.00 C ATOM 0 H ALA A 37 46.250 6.626 18.290 1.00 0.00 H new ATOM 0 HA ALA A 37 48.359 6.760 20.063 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.469 4.620 20.929 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.166 5.774 20.560 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.505 4.429 19.446 1.00 0.00 H new ATOM 580 N ILE A 38 48.940 4.716 17.595 1.00 0.00 N ATOM 581 CA ILE A 38 49.965 3.897 16.960 1.00 0.00 C ATOM 582 C ILE A 38 50.894 4.747 16.101 1.00 0.00 C ATOM 583 O ILE A 38 52.032 4.362 15.832 1.00 0.00 O ATOM 584 CB ILE A 38 49.341 2.793 16.085 1.00 0.00 C ATOM 585 CG1 ILE A 38 48.464 1.873 16.936 1.00 0.00 C ATOM 586 CG2 ILE A 38 50.430 1.996 15.383 1.00 0.00 C ATOM 587 CD1 ILE A 38 46.990 1.973 16.610 1.00 0.00 C ATOM 0 H ILE A 38 48.121 4.893 17.013 1.00 0.00 H new ATOM 0 HA ILE A 38 50.540 3.433 17.762 1.00 0.00 H new ATOM 0 HB ILE A 38 48.714 3.261 15.326 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.790 0.842 16.796 1.00 0.00 H new ATOM 0 HG13 ILE A 38 48.612 2.114 17.989 1.00 0.00 H new ATOM 0 HG21 ILE A 38 49.974 1.220 14.769 1.00 0.00 H new ATOM 0 HG22 ILE A 38 51.017 2.661 14.750 1.00 0.00 H new ATOM 0 HG23 ILE A 38 51.080 1.535 16.127 1.00 0.00 H new ATOM 0 HD11 ILE A 38 46.429 1.294 17.251 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.649 2.995 16.777 1.00 0.00 H new ATOM 0 HD13 ILE A 38 46.829 1.703 15.566 1.00 0.00 H new ATOM 599 N GLU A 39 50.401 5.906 15.674 1.00 0.00 N ATOM 600 CA GLU A 39 51.188 6.811 14.845 1.00 0.00 C ATOM 601 C GLU A 39 52.483 7.207 15.550 1.00 0.00 C ATOM 602 O GLU A 39 53.442 7.638 14.911 1.00 0.00 O ATOM 603 CB GLU A 39 50.377 8.063 14.505 1.00 0.00 C ATOM 604 CG GLU A 39 49.508 7.907 13.268 1.00 0.00 C ATOM 605 CD GLU A 39 50.181 8.428 12.013 1.00 0.00 C ATOM 606 OE1 GLU A 39 50.338 9.662 11.894 1.00 0.00 O ATOM 607 OE2 GLU A 39 50.550 7.604 11.151 1.00 0.00 O ATOM 0 H GLU A 39 49.461 6.240 15.888 1.00 0.00 H new ATOM 0 HA GLU A 39 51.441 6.289 13.922 1.00 0.00 H new ATOM 0 HB2 GLU A 39 49.743 8.317 15.355 1.00 0.00 H new ATOM 0 HB3 GLU A 39 51.060 8.899 14.356 1.00 0.00 H new ATOM 0 HG2 GLU A 39 49.261 6.854 13.133 1.00 0.00 H new ATOM 0 HG3 GLU A 39 48.568 8.438 13.419 1.00 0.00 H new