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+ 158:sc= -0.0605 (180deg=-0.722) USER MOD Single : A 28 ASN : amide:sc= -0.167 X(o=-0.17,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.504 X(o=-0.5,f=-0.25) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 280 N ALA A 19 22.001 -3.611 8.942 1.00 0.00 N ATOM 281 CA ALA A 19 22.009 -3.281 10.361 1.00 0.00 C ATOM 282 C ALA A 19 23.399 -3.468 10.960 1.00 0.00 C ATOM 283 O ALA A 19 23.773 -2.785 11.914 1.00 0.00 O ATOM 284 CB ALA A 19 20.993 -4.133 11.107 1.00 0.00 C ATOM 0 HA ALA A 19 21.734 -2.231 10.466 1.00 0.00 H new ATOM 0 HB1 ALA A 19 21.010 -3.876 12.166 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.997 -3.948 10.704 1.00 0.00 H new ATOM 0 HB3 ALA A 19 21.243 -5.187 10.986 1.00 0.00 H new ATOM 290 N VAL A 20 24.162 -4.399 10.395 1.00 0.00 N ATOM 291 CA VAL A 20 25.511 -4.675 10.873 1.00 0.00 C ATOM 292 C VAL A 20 26.520 -3.713 10.258 1.00 0.00 C ATOM 293 O VAL A 20 27.502 -3.333 10.896 1.00 0.00 O ATOM 294 CB VAL A 20 25.935 -6.121 10.552 1.00 0.00 C ATOM 295 CG1 VAL A 20 25.012 -7.114 11.241 1.00 0.00 C ATOM 296 CG2 VAL A 20 25.950 -6.349 9.048 1.00 0.00 C ATOM 0 H VAL A 20 23.868 -4.975 9.606 1.00 0.00 H new ATOM 0 HA VAL A 20 25.497 -4.539 11.954 1.00 0.00 H new ATOM 0 HB VAL A 20 26.945 -6.278 10.931 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.327 -8.130 11.002 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.057 -6.964 12.320 1.00 0.00 H new ATOM 0 HG13 VAL A 20 23.990 -6.961 10.895 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.252 -7.375 8.839 1.00 0.00 H new ATOM 0 HG22 VAL A 20 24.953 -6.174 8.644 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.656 -5.661 8.583 1.00 0.00 H new ATOM 306 N LYS A 21 26.272 -3.320 9.013 1.00 0.00 N ATOM 307 CA LYS A 21 27.157 -2.400 8.309 1.00 0.00 C ATOM 308 C LYS A 21 26.936 -0.966 8.780 1.00 0.00 C ATOM 309 O LYS A 21 27.848 -0.141 8.734 1.00 0.00 O ATOM 310 CB LYS A 21 26.928 -2.493 6.799 1.00 0.00 C ATOM 311 CG LYS A 21 28.147 -2.116 5.974 1.00 0.00 C ATOM 312 CD LYS A 21 29.232 -3.174 6.068 1.00 0.00 C ATOM 313 CE LYS A 21 28.908 -4.384 5.204 1.00 0.00 C ATOM 314 NZ LYS A 21 29.565 -5.620 5.711 1.00 0.00 N ATOM 0 H LYS A 21 25.464 -3.625 8.470 1.00 0.00 H new ATOM 0 HA LYS A 21 28.186 -2.683 8.532 1.00 0.00 H new ATOM 0 HB2 LYS A 21 26.630 -3.511 6.547 1.00 0.00 H new ATOM 0 HB3 LYS A 21 26.099 -1.841 6.525 1.00 0.00 H new ATOM 0 HG2 LYS A 21 27.856 -1.984 4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 21 28.539 -1.159 6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 21 30.185 -2.748 5.756 1.00 0.00 H new ATOM 0 HD3 LYS A 21 29.347 -3.487 7.106 1.00 0.00 H new ATOM 0 HE2 LYS A 21 27.828 -4.532 5.177 1.00 0.00 H new ATOM 0 HE3 LYS A 21 29.230 -4.196 4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 29.319 -6.421 5.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 30.597 -5.489 5.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 29.238 -5.815 6.679 1.00 0.00 H new ATOM 328 N GLU A 22 25.721 -0.677 9.234 1.00 0.00 N ATOM 329 CA GLU A 22 25.382 0.657 9.714 1.00 0.00 C ATOM 330 C GLU A 22 25.909 0.877 11.129 1.00 0.00 C ATOM 331 O GLU A 22 26.299 1.986 11.492 1.00 0.00 O ATOM 332 CB GLU A 22 23.866 0.865 9.684 1.00 0.00 C ATOM 333 CG GLU A 22 23.129 0.124 10.787 1.00 0.00 C ATOM 334 CD GLU A 22 21.637 0.396 10.776 1.00 0.00 C ATOM 335 OE1 GLU A 22 21.023 0.293 9.694 1.00 0.00 O ATOM 336 OE2 GLU A 22 21.084 0.710 11.851 1.00 0.00 O ATOM 0 H GLU A 22 24.955 -1.349 9.279 1.00 0.00 H new ATOM 0 HA GLU A 22 25.854 1.383 9.052 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.652 1.931 9.768 1.00 0.00 H new ATOM 0 HB3 GLU A 22 23.482 0.538 8.718 1.00 0.00 H new ATOM 0 HG2 GLU A 22 23.300 -0.947 10.677 1.00 0.00 H new ATOM 0 HG3 GLU A 22 23.541 0.415 11.753 1.00 0.00 H new ATOM 343 N ILE A 23 25.915 -0.189 11.923 1.00 0.00 N ATOM 344 CA ILE A 23 26.394 -0.113 13.298 1.00 0.00 C ATOM 345 C ILE A 23 27.905 -0.305 13.365 1.00 0.00 C ATOM 346 O ILE A 23 28.576 0.271 14.220 1.00 0.00 O ATOM 347 CB ILE A 23 25.714 -1.169 14.190 1.00 0.00 C ATOM 348 CG1 ILE A 23 26.047 -2.578 13.695 1.00 0.00 C ATOM 349 CG2 ILE A 23 24.208 -0.952 14.213 1.00 0.00 C ATOM 350 CD1 ILE A 23 27.261 -3.182 14.366 1.00 0.00 C ATOM 0 H ILE A 23 25.594 -1.114 11.638 1.00 0.00 H new ATOM 0 HA ILE A 23 26.140 0.881 13.666 1.00 0.00 H new ATOM 0 HB ILE A 23 26.093 -1.063 15.207 1.00 0.00 H new ATOM 0 HG12 ILE A 23 25.188 -3.227 13.865 1.00 0.00 H new ATOM 0 HG13 ILE A 23 26.215 -2.546 12.618 1.00 0.00 H new ATOM 0 HG21 ILE A 23 23.741 -1.706 14.847 1.00 0.00 H new ATOM 0 HG22 ILE A 23 23.989 0.040 14.608 1.00 0.00 H new ATOM 0 HG23 ILE A 23 23.813 -1.035 13.200 1.00 0.00 H new ATOM 0 HD11 ILE A 23 27.438 -4.181 13.967 1.00 0.00 H new ATOM 0 HD12 ILE A 23 28.132 -2.555 14.175 1.00 0.00 H new ATOM 0 HD13 ILE A 23 27.089 -3.246 15.440 1.00 0.00 H new ATOM 362 N GLU A 24 28.434 -1.117 12.454 1.00 0.00 N ATOM 363 CA GLU A 24 29.867 -1.384 12.410 1.00 0.00 C ATOM 364 C GLU A 24 30.658 -0.086 12.268 1.00 0.00 C ATOM 365 O GLU A 24 31.646 0.130 12.969 1.00 0.00 O ATOM 366 CB GLU A 24 30.198 -2.324 11.250 1.00 0.00 C ATOM 367 CG GLU A 24 31.688 -2.540 11.047 1.00 0.00 C ATOM 368 CD GLU A 24 32.345 -3.226 12.229 1.00 0.00 C ATOM 369 OE1 GLU A 24 31.611 -3.766 13.083 1.00 0.00 O ATOM 370 OE2 GLU A 24 33.591 -3.222 12.301 1.00 0.00 O ATOM 0 H GLU A 24 27.892 -1.600 11.738 1.00 0.00 H new ATOM 0 HA GLU A 24 30.150 -1.862 13.348 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.721 -3.288 11.427 1.00 0.00 H new ATOM 0 HB3 GLU A 24 29.770 -1.920 10.333 1.00 0.00 H new ATOM 0 HG2 GLU A 24 31.845 -3.140 10.150 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.171 -1.578 10.876 1.00 0.00 H new ATOM 377 N GLU A 25 30.215 0.773 11.356 1.00 0.00 N ATOM 378 CA GLU A 25 30.882 2.048 11.121 1.00 0.00 C ATOM 379 C GLU A 25 31.054 2.821 12.426 1.00 0.00 C ATOM 380 O GLU A 25 32.041 3.532 12.613 1.00 0.00 O ATOM 381 CB GLU A 25 30.087 2.889 10.119 1.00 0.00 C ATOM 382 CG GLU A 25 30.771 4.191 9.739 1.00 0.00 C ATOM 383 CD GLU A 25 31.892 3.990 8.737 1.00 0.00 C ATOM 384 OE1 GLU A 25 32.356 2.840 8.590 1.00 0.00 O ATOM 385 OE2 GLU A 25 32.304 4.982 8.100 1.00 0.00 O ATOM 0 H GLU A 25 29.398 0.609 10.768 1.00 0.00 H new ATOM 0 HA GLU A 25 31.869 1.841 10.708 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.918 2.301 9.217 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.108 3.113 10.542 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.033 4.876 9.321 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.171 4.662 10.637 1.00 0.00 H new ATOM 392 N ALA A 26 30.087 2.675 13.325 1.00 0.00 N ATOM 393 CA ALA A 26 30.131 3.357 14.612 1.00 0.00 C ATOM 394 C ALA A 26 31.410 3.017 15.370 1.00 0.00 C ATOM 395 O ALA A 26 32.020 3.881 16.000 1.00 0.00 O ATOM 396 CB ALA A 26 28.910 2.994 15.444 1.00 0.00 C ATOM 0 H ALA A 26 29.263 2.090 13.186 1.00 0.00 H new ATOM 0 HA ALA A 26 30.124 4.431 14.426 1.00 0.00 H new ATOM 0 HB1 ALA A 26 28.956 3.511 16.403 1.00 0.00 H new ATOM 0 HB2 ALA A 26 28.006 3.294 14.914 1.00 0.00 H new ATOM 0 HB3 ALA A 26 28.892 1.917 15.613 1.00 0.00 H new ATOM 402 N LYS A 27 31.811 1.752 15.306 1.00 0.00 N ATOM 403 CA LYS A 27 33.018 1.296 15.985 1.00 0.00 C ATOM 404 C LYS A 27 34.267 1.714 15.215 1.00 0.00 C ATOM 405 O LYS A 27 35.246 2.171 15.803 1.00 0.00 O ATOM 406 CB LYS A 27 32.993 -0.225 16.149 1.00 0.00 C ATOM 407 CG LYS A 27 33.806 -0.724 17.331 1.00 0.00 C ATOM 408 CD LYS A 27 35.246 -1.008 16.936 1.00 0.00 C ATOM 409 CE LYS A 27 35.421 -2.444 16.465 1.00 0.00 C ATOM 410 NZ LYS A 27 35.197 -2.578 14.999 1.00 0.00 N ATOM 0 H LYS A 27 31.317 1.024 14.790 1.00 0.00 H new ATOM 0 HA LYS A 27 33.047 1.761 16.970 1.00 0.00 H new ATOM 0 HB2 LYS A 27 31.960 -0.552 16.266 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.373 -0.686 15.237 1.00 0.00 H new ATOM 0 HG2 LYS A 27 33.786 0.020 18.128 1.00 0.00 H new ATOM 0 HG3 LYS A 27 33.351 -1.631 17.730 1.00 0.00 H new ATOM 0 HD2 LYS A 27 35.549 -0.324 16.143 1.00 0.00 H new ATOM 0 HD3 LYS A 27 35.902 -0.820 17.786 1.00 0.00 H new ATOM 0 HE2 LYS A 27 36.426 -2.787 16.712 1.00 0.00 H new ATOM 0 HE3 LYS A 27 34.724 -3.089 16.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 35.669 -3.438 14.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 34.177 -2.643 14.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 35.589 -1.748 14.511 1.00 0.00 H new ATOM 424 N ASN A 28 34.223 1.556 13.896 1.00 0.00 N ATOM 425 CA ASN A 28 35.351 1.918 13.045 1.00 0.00 C ATOM 426 C ASN A 28 35.779 3.361 13.295 1.00 0.00 C ATOM 427 O ASN A 28 36.963 3.646 13.476 1.00 0.00 O ATOM 428 CB ASN A 28 34.986 1.730 11.572 1.00 0.00 C ATOM 429 CG ASN A 28 35.669 0.524 10.956 1.00 0.00 C ATOM 430 OD1 ASN A 28 36.209 0.599 9.852 1.00 0.00 O ATOM 431 ND2 ASN A 28 35.648 -0.596 11.669 1.00 0.00 N ATOM 0 H ASN A 28 33.419 1.180 13.393 1.00 0.00 H new ATOM 0 HA ASN A 28 36.186 1.262 13.292 1.00 0.00 H new ATOM 0 HB2 ASN A 28 33.906 1.619 11.480 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.263 2.625 11.015 1.00 0.00 H new ATOM 0 HD21 ASN A 28 36.091 -1.440 11.306 1.00 0.00 H new ATOM 0 HD22 ASN A 28 35.189 -0.612 12.580 1.00 0.00 H new ATOM 438 N ARG A 29 34.807 4.268 13.304 1.00 0.00 N ATOM 439 CA ARG A 29 35.083 5.681 13.531 1.00 0.00 C ATOM 440 C ARG A 29 35.787 5.890 14.868 1.00 0.00 C ATOM 441 O ARG A 29 36.461 6.899 15.076 1.00 0.00 O ATOM 442 CB ARG A 29 33.784 6.488 13.494 1.00 0.00 C ATOM 443 CG ARG A 29 32.964 6.265 12.234 1.00 0.00 C ATOM 444 CD ARG A 29 33.044 7.461 11.298 1.00 0.00 C ATOM 445 NE ARG A 29 31.830 8.272 11.341 1.00 0.00 N ATOM 446 CZ ARG A 29 31.555 9.230 10.463 1.00 0.00 C ATOM 447 NH1 ARG A 29 32.403 9.495 9.479 1.00 0.00 N ATOM 448 NH2 ARG A 29 30.430 9.925 10.568 1.00 0.00 N ATOM 0 H ARG A 29 33.822 4.049 13.157 1.00 0.00 H new ATOM 0 HA ARG A 29 35.742 6.029 12.736 1.00 0.00 H new ATOM 0 HB2 ARG A 29 33.179 6.226 14.362 1.00 0.00 H new ATOM 0 HB3 ARG A 29 34.022 7.548 13.579 1.00 0.00 H new ATOM 0 HG2 ARG A 29 33.322 5.374 11.719 1.00 0.00 H new ATOM 0 HG3 ARG A 29 31.924 6.081 12.503 1.00 0.00 H new ATOM 0 HD2 ARG A 29 33.901 8.077 11.569 1.00 0.00 H new ATOM 0 HD3 ARG A 29 33.212 7.113 10.279 1.00 0.00 H new ATOM 0 HE ARG A 29 31.157 8.093 12.086 1.00 0.00 H new ATOM 0 HH11 ARG A 29 33.269 8.963 9.395 1.00 0.00 H new ATOM 0 HH12 ARG A 29 32.189 10.231 8.806 1.00 0.00 H new ATOM 0 HH21 ARG A 29 29.775 9.724 11.324 1.00 0.00 H new ATOM 0 HH22 ARG A 29 30.220 10.660 9.893 1.00 0.00 H new ATOM 462 N ALA A 30 35.624 4.930 15.773 1.00 0.00 N ATOM 463 CA ALA A 30 36.245 5.008 17.089 1.00 0.00 C ATOM 464 C ALA A 30 37.739 4.715 17.010 1.00 0.00 C ATOM 465 O ALA A 30 38.527 5.248 17.791 1.00 0.00 O ATOM 466 CB ALA A 30 35.566 4.043 18.051 1.00 0.00 C ATOM 0 H ALA A 30 35.067 4.090 15.618 1.00 0.00 H new ATOM 0 HA ALA A 30 36.120 6.024 17.462 1.00 0.00 H new ATOM 0 HB1 ALA A 30 36.040 4.112 19.030 1.00 0.00 H new ATOM 0 HB2 ALA A 30 34.511 4.300 18.140 1.00 0.00 H new ATOM 0 HB3 ALA A 30 35.661 3.025 17.673 1.00 0.00 H new ATOM 472 N GLU A 31 38.121 3.863 16.064 1.00 0.00 N ATOM 473 CA GLU A 31 39.522 3.499 15.885 1.00 0.00 C ATOM 474 C GLU A 31 40.283 4.604 15.159 1.00 0.00 C ATOM 475 O GLU A 31 41.504 4.709 15.274 1.00 0.00 O ATOM 476 CB GLU A 31 39.635 2.188 15.104 1.00 0.00 C ATOM 477 CG GLU A 31 39.717 2.382 13.599 1.00 0.00 C ATOM 478 CD GLU A 31 41.146 2.481 13.100 1.00 0.00 C ATOM 479 OE1 GLU A 31 42.028 1.823 13.691 1.00 0.00 O ATOM 480 OE2 GLU A 31 41.382 3.217 12.119 1.00 0.00 O ATOM 0 H GLU A 31 37.481 3.412 15.410 1.00 0.00 H new ATOM 0 HA GLU A 31 39.965 3.365 16.872 1.00 0.00 H new ATOM 0 HB2 GLU A 31 40.520 1.649 15.441 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.773 1.562 15.335 1.00 0.00 H new ATOM 0 HG2 GLU A 31 39.219 1.550 13.102 1.00 0.00 H new ATOM 0 HG3 GLU A 31 39.176 3.287 13.323 1.00 0.00 H new ATOM 487 N GLN A 32 39.553 5.425 14.411 1.00 0.00 N ATOM 488 CA GLN A 32 40.159 6.521 13.665 1.00 0.00 C ATOM 489 C GLN A 32 40.936 7.448 14.595 1.00 0.00 C ATOM 490 O GLN A 32 41.883 8.114 14.174 1.00 0.00 O ATOM 491 CB GLN A 32 39.085 7.313 12.918 1.00 0.00 C ATOM 492 CG GLN A 32 38.467 6.552 11.756 1.00 0.00 C ATOM 493 CD GLN A 32 39.498 6.094 10.744 1.00 0.00 C ATOM 494 OE1 GLN A 32 39.474 4.949 10.291 1.00 0.00 O ATOM 495 NE2 GLN A 32 40.411 6.987 10.382 1.00 0.00 N ATOM 0 H GLN A 32 38.541 5.352 14.306 1.00 0.00 H new ATOM 0 HA GLN A 32 40.854 6.094 12.942 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.298 7.592 13.618 1.00 0.00 H new ATOM 0 HB3 GLN A 32 39.522 8.239 12.544 1.00 0.00 H new ATOM 0 HG2 GLN A 32 37.930 5.685 12.139 1.00 0.00 H new ATOM 0 HG3 GLN A 32 37.734 7.187 11.260 1.00 0.00 H new ATOM 0 HE21 GLN A 32 40.394 7.925 10.782 1.00 0.00 H new ATOM 0 HE22 GLN A 32 41.130 6.735 9.703 1.00 0.00 H new ATOM 504 N ILE A 33 40.529 7.486 15.859 1.00 0.00 N ATOM 505 CA ILE A 33 41.188 8.331 16.848 1.00 0.00 C ATOM 506 C ILE A 33 42.316 7.581 17.548 1.00 0.00 C ATOM 507 O ILE A 33 43.440 8.074 17.642 1.00 0.00 O ATOM 508 CB ILE A 33 40.192 8.841 17.906 1.00 0.00 C ATOM 509 CG1 ILE A 33 39.063 9.628 17.238 1.00 0.00 C ATOM 510 CG2 ILE A 33 40.908 9.702 18.936 1.00 0.00 C ATOM 511 CD1 ILE A 33 37.888 8.768 16.827 1.00 0.00 C ATOM 0 H ILE A 33 39.747 6.942 16.223 1.00 0.00 H new ATOM 0 HA ILE A 33 41.601 9.184 16.309 1.00 0.00 H new ATOM 0 HB ILE A 33 39.757 7.982 18.418 1.00 0.00 H new ATOM 0 HG12 ILE A 33 38.715 10.401 17.923 1.00 0.00 H new ATOM 0 HG13 ILE A 33 39.457 10.136 16.358 1.00 0.00 H new ATOM 0 HG21 ILE A 33 40.191 10.055 19.677 1.00 0.00 H new ATOM 0 HG22 ILE A 33 41.680 9.112 19.430 1.00 0.00 H new ATOM 0 HG23 ILE A 33 41.367 10.557 18.440 1.00 0.00 H new ATOM 0 HD11 ILE A 33 37.126 9.392 16.360 1.00 0.00 H new ATOM 0 HD12 ILE A 33 38.222 8.011 16.117 1.00 0.00 H new ATOM 0 HD13 ILE A 33 37.469 8.280 17.707 1.00 0.00 H new ATOM 523 N LYS A 34 42.010 6.384 18.036 1.00 0.00 N ATOM 524 CA LYS A 34 42.998 5.562 18.725 1.00 0.00 C ATOM 525 C LYS A 34 44.173 5.241 17.808 1.00 0.00 C ATOM 526 O LYS A 34 45.289 5.006 18.272 1.00 0.00 O ATOM 527 CB LYS A 34 42.355 4.265 19.221 1.00 0.00 C ATOM 528 CG LYS A 34 41.058 4.480 19.981 1.00 0.00 C ATOM 529 CD LYS A 34 40.572 3.195 20.630 1.00 0.00 C ATOM 530 CE LYS A 34 39.523 3.472 21.696 1.00 0.00 C ATOM 531 NZ LYS A 34 40.139 3.737 23.026 1.00 0.00 N ATOM 0 H LYS A 34 41.084 5.961 17.967 1.00 0.00 H new ATOM 0 HA LYS A 34 43.371 6.126 19.580 1.00 0.00 H new ATOM 0 HB2 LYS A 34 42.162 3.615 18.367 1.00 0.00 H new ATOM 0 HB3 LYS A 34 43.062 3.743 19.866 1.00 0.00 H new ATOM 0 HG2 LYS A 34 41.206 5.242 20.746 1.00 0.00 H new ATOM 0 HG3 LYS A 34 40.294 4.856 19.300 1.00 0.00 H new ATOM 0 HD2 LYS A 34 40.154 2.537 19.868 1.00 0.00 H new ATOM 0 HD3 LYS A 34 41.416 2.670 21.076 1.00 0.00 H new ATOM 0 HE2 LYS A 34 38.920 4.330 21.398 1.00 0.00 H new ATOM 0 HE3 LYS A 34 38.848 2.619 21.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 39.391 3.921 23.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 40.694 2.909 23.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 40.763 4.566 22.960 1.00 0.00 H new ATOM 545 N ALA A 35 43.916 5.234 16.504 1.00 0.00 N ATOM 546 CA ALA A 35 44.954 4.946 15.522 1.00 0.00 C ATOM 547 C ALA A 35 46.125 5.913 15.660 1.00 0.00 C ATOM 548 O ALA A 35 47.269 5.560 15.375 1.00 0.00 O ATOM 549 CB ALA A 35 44.380 5.007 14.114 1.00 0.00 C ATOM 0 H ALA A 35 42.998 5.425 16.103 1.00 0.00 H new ATOM 0 HA ALA A 35 45.325 3.938 15.708 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.166 4.790 13.391 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.582 4.271 14.014 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.980 6.004 13.927 1.00 0.00 H new ATOM 555 N GLU A 36 45.831 7.133 16.099 1.00 0.00 N ATOM 556 CA GLU A 36 46.860 8.150 16.274 1.00 0.00 C ATOM 557 C GLU A 36 48.003 7.625 17.139 1.00 0.00 C ATOM 558 O GLU A 36 49.166 7.964 16.922 1.00 0.00 O ATOM 559 CB GLU A 36 46.263 9.408 16.907 1.00 0.00 C ATOM 560 CG GLU A 36 45.214 10.086 16.042 1.00 0.00 C ATOM 561 CD GLU A 36 44.450 11.163 16.788 1.00 0.00 C ATOM 562 OE1 GLU A 36 43.975 10.886 17.909 1.00 0.00 O ATOM 563 OE2 GLU A 36 44.327 12.283 16.249 1.00 0.00 O ATOM 0 H GLU A 36 44.889 7.440 16.340 1.00 0.00 H new ATOM 0 HA GLU A 36 47.257 8.401 15.290 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.816 9.145 17.866 1.00 0.00 H new ATOM 0 HB3 GLU A 36 47.065 10.117 17.113 1.00 0.00 H new ATOM 0 HG2 GLU A 36 45.697 10.526 15.170 1.00 0.00 H new ATOM 0 HG3 GLU A 36 44.513 9.337 15.674 1.00 0.00 H new ATOM 570 N ALA A 37 47.661 6.796 18.120 1.00 0.00 N ATOM 571 CA ALA A 37 48.657 6.223 19.017 1.00 0.00 C ATOM 572 C ALA A 37 49.525 5.200 18.292 1.00 0.00 C ATOM 573 O ALA A 37 50.698 5.022 18.622 1.00 0.00 O ATOM 574 CB ALA A 37 47.979 5.586 20.221 1.00 0.00 C ATOM 0 H ALA A 37 46.702 6.506 18.314 1.00 0.00 H new ATOM 0 HA ALA A 37 49.304 7.029 19.363 1.00 0.00 H new ATOM 0 HB1 ALA A 37 48.735 5.162 20.882 1.00 0.00 H new ATOM 0 HB2 ALA A 37 47.409 6.343 20.760 1.00 0.00 H new ATOM 0 HB3 ALA A 37 47.307 4.796 19.885 1.00 0.00 H new ATOM 580 N ILE A 38 48.940 4.530 17.305 1.00 0.00 N ATOM 581 CA ILE A 38 49.661 3.524 16.534 1.00 0.00 C ATOM 582 C ILE A 38 50.444 4.164 15.392 1.00 0.00 C ATOM 583 O ILE A 38 51.417 3.595 14.900 1.00 0.00 O ATOM 584 CB ILE A 38 48.703 2.466 15.955 1.00 0.00 C ATOM 585 CG1 ILE A 38 47.956 1.751 17.083 1.00 0.00 C ATOM 586 CG2 ILE A 38 49.472 1.465 15.104 1.00 0.00 C ATOM 587 CD1 ILE A 38 46.476 2.061 17.118 1.00 0.00 C ATOM 0 H ILE A 38 47.970 4.665 17.020 1.00 0.00 H new ATOM 0 HA ILE A 38 50.355 3.038 17.220 1.00 0.00 H new ATOM 0 HB ILE A 38 47.972 2.967 15.321 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.091 0.675 16.973 1.00 0.00 H new ATOM 0 HG13 ILE A 38 48.401 2.032 18.038 1.00 0.00 H new ATOM 0 HG21 ILE A 38 48.782 0.723 14.702 1.00 0.00 H new ATOM 0 HG22 ILE A 38 49.963 1.987 14.283 1.00 0.00 H new ATOM 0 HG23 ILE A 38 50.223 0.967 15.718 1.00 0.00 H new ATOM 0 HD11 ILE A 38 46.010 1.520 17.942 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.332 3.132 17.259 1.00 0.00 H new ATOM 0 HD13 ILE A 38 46.018 1.754 16.178 1.00 0.00 H new ATOM 599 N GLU A 39 50.012 5.351 14.978 1.00 0.00 N ATOM 600 CA GLU A 39 50.674 6.068 13.894 1.00 0.00 C ATOM 601 C GLU A 39 52.143 6.314 14.223 1.00 0.00 C ATOM 602 O GLU A 39 52.957 6.552 13.331 1.00 0.00 O ATOM 603 CB GLU A 39 49.969 7.400 13.630 1.00 0.00 C ATOM 604 CG GLU A 39 48.804 7.291 12.661 1.00 0.00 C ATOM 605 CD GLU A 39 48.458 8.617 12.011 1.00 0.00 C ATOM 606 OE1 GLU A 39 49.300 9.144 11.255 1.00 0.00 O ATOM 607 OE2 GLU A 39 47.346 9.126 12.259 1.00 0.00 O ATOM 0 H GLU A 39 49.208 5.836 15.376 1.00 0.00 H new ATOM 0 HA GLU A 39 50.619 5.452 12.997 1.00 0.00 H new ATOM 0 HB2 GLU A 39 49.607 7.804 14.576 1.00 0.00 H new ATOM 0 HB3 GLU A 39 50.693 8.113 13.235 1.00 0.00 H new ATOM 0 HG2 GLU A 39 49.048 6.564 11.886 1.00 0.00 H new ATOM 0 HG3 GLU A 39 47.930 6.912 13.191 1.00 0.00 H new