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+ 169:sc= 0 (180deg=-0.0705) USER MOD Single : A 28 ASN : amide:sc= -0.275 X(o=-0.27,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 22.408 -3.646 8.686 1.00 0.00 N ATOM 281 CA ALA A 19 22.983 -3.134 9.924 1.00 0.00 C ATOM 282 C ALA A 19 24.498 -3.312 9.939 1.00 0.00 C ATOM 283 O ALA A 19 25.211 -2.590 10.637 1.00 0.00 O ATOM 284 CB ALA A 19 22.356 -3.828 11.124 1.00 0.00 C ATOM 0 HA ALA A 19 22.768 -2.067 9.982 1.00 0.00 H new ATOM 0 HB1 ALA A 19 22.795 -3.436 12.041 1.00 0.00 H new ATOM 0 HB2 ALA A 19 21.281 -3.646 11.129 1.00 0.00 H new ATOM 0 HB3 ALA A 19 22.542 -4.900 11.062 1.00 0.00 H new ATOM 290 N VAL A 20 24.984 -4.277 9.166 1.00 0.00 N ATOM 291 CA VAL A 20 26.414 -4.550 9.091 1.00 0.00 C ATOM 292 C VAL A 20 27.202 -3.275 8.813 1.00 0.00 C ATOM 293 O VAL A 20 28.327 -3.110 9.288 1.00 0.00 O ATOM 294 CB VAL A 20 26.732 -5.585 7.995 1.00 0.00 C ATOM 295 CG1 VAL A 20 26.417 -5.020 6.619 1.00 0.00 C ATOM 296 CG2 VAL A 20 28.186 -6.022 8.081 1.00 0.00 C ATOM 0 H VAL A 20 24.408 -4.883 8.582 1.00 0.00 H new ATOM 0 HA VAL A 20 26.710 -4.954 10.059 1.00 0.00 H new ATOM 0 HB VAL A 20 26.103 -6.461 8.154 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.648 -5.765 5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.359 -4.762 6.565 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.018 -4.127 6.446 1.00 0.00 H new ATOM 0 HG21 VAL A 20 28.393 -6.753 7.300 1.00 0.00 H new ATOM 0 HG22 VAL A 20 28.835 -5.156 7.949 1.00 0.00 H new ATOM 0 HG23 VAL A 20 28.374 -6.471 9.056 1.00 0.00 H new ATOM 306 N LYS A 21 26.605 -2.373 8.042 1.00 0.00 N ATOM 307 CA LYS A 21 27.249 -1.110 7.701 1.00 0.00 C ATOM 308 C LYS A 21 27.190 -0.135 8.873 1.00 0.00 C ATOM 309 O LYS A 21 28.129 0.626 9.107 1.00 0.00 O ATOM 310 CB LYS A 21 26.581 -0.488 6.473 1.00 0.00 C ATOM 311 CG LYS A 21 27.198 -0.927 5.157 1.00 0.00 C ATOM 312 CD LYS A 21 28.507 -0.205 4.885 1.00 0.00 C ATOM 313 CE LYS A 21 28.960 -0.394 3.445 1.00 0.00 C ATOM 314 NZ LYS A 21 29.740 -1.650 3.270 1.00 0.00 N ATOM 0 H LYS A 21 25.675 -2.493 7.641 1.00 0.00 H new ATOM 0 HA LYS A 21 28.295 -1.315 7.473 1.00 0.00 H new ATOM 0 HB2 LYS A 21 25.523 -0.750 6.474 1.00 0.00 H new ATOM 0 HB3 LYS A 21 26.641 0.598 6.548 1.00 0.00 H new ATOM 0 HG2 LYS A 21 27.372 -2.003 5.177 1.00 0.00 H new ATOM 0 HG3 LYS A 21 26.499 -0.733 4.344 1.00 0.00 H new ATOM 0 HD2 LYS A 21 28.387 0.858 5.093 1.00 0.00 H new ATOM 0 HD3 LYS A 21 29.276 -0.577 5.561 1.00 0.00 H new ATOM 0 HE2 LYS A 21 28.089 -0.413 2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 21 29.569 0.457 3.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 30.030 -1.743 2.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 30.585 -1.621 3.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 29.151 -2.465 3.536 1.00 0.00 H new ATOM 328 N GLU A 22 26.083 -0.166 9.608 1.00 0.00 N ATOM 329 CA GLU A 22 25.903 0.714 10.756 1.00 0.00 C ATOM 330 C GLU A 22 26.830 0.313 11.900 1.00 0.00 C ATOM 331 O GLU A 22 27.501 1.157 12.494 1.00 0.00 O ATOM 332 CB GLU A 22 24.448 0.683 11.229 1.00 0.00 C ATOM 333 CG GLU A 22 23.482 1.356 10.269 1.00 0.00 C ATOM 334 CD GLU A 22 22.174 1.742 10.933 1.00 0.00 C ATOM 335 OE1 GLU A 22 21.634 0.918 11.701 1.00 0.00 O ATOM 336 OE2 GLU A 22 21.691 2.866 10.685 1.00 0.00 O ATOM 0 H GLU A 22 25.297 -0.791 9.429 1.00 0.00 H new ATOM 0 HA GLU A 22 26.154 1.728 10.446 1.00 0.00 H new ATOM 0 HB2 GLU A 22 24.143 -0.354 11.371 1.00 0.00 H new ATOM 0 HB3 GLU A 22 24.380 1.171 12.201 1.00 0.00 H new ATOM 0 HG2 GLU A 22 23.951 2.248 9.853 1.00 0.00 H new ATOM 0 HG3 GLU A 22 23.278 0.685 9.435 1.00 0.00 H new ATOM 343 N ILE A 23 26.861 -0.981 12.202 1.00 0.00 N ATOM 344 CA ILE A 23 27.705 -1.495 13.273 1.00 0.00 C ATOM 345 C ILE A 23 29.183 -1.376 12.914 1.00 0.00 C ATOM 346 O ILE A 23 30.028 -1.170 13.783 1.00 0.00 O ATOM 347 CB ILE A 23 27.382 -2.967 13.588 1.00 0.00 C ATOM 348 CG1 ILE A 23 27.661 -3.846 12.367 1.00 0.00 C ATOM 349 CG2 ILE A 23 25.932 -3.108 14.029 1.00 0.00 C ATOM 350 CD1 ILE A 23 29.049 -4.446 12.359 1.00 0.00 C ATOM 0 H ILE A 23 26.311 -1.692 11.720 1.00 0.00 H new ATOM 0 HA ILE A 23 27.498 -0.890 14.155 1.00 0.00 H new ATOM 0 HB ILE A 23 28.024 -3.298 14.404 1.00 0.00 H new ATOM 0 HG12 ILE A 23 26.926 -4.650 12.333 1.00 0.00 H new ATOM 0 HG13 ILE A 23 27.526 -3.252 11.463 1.00 0.00 H new ATOM 0 HG21 ILE A 23 25.718 -4.154 14.248 1.00 0.00 H new ATOM 0 HG22 ILE A 23 25.764 -2.508 14.923 1.00 0.00 H new ATOM 0 HG23 ILE A 23 25.274 -2.763 13.232 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.176 -5.057 11.465 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.791 -3.647 12.362 1.00 0.00 H new ATOM 0 HD13 ILE A 23 29.182 -5.067 13.245 1.00 0.00 H new ATOM 362 N GLU A 24 29.485 -1.507 11.626 1.00 0.00 N ATOM 363 CA GLU A 24 30.861 -1.413 11.151 1.00 0.00 C ATOM 364 C GLU A 24 31.323 0.040 11.107 1.00 0.00 C ATOM 365 O GLU A 24 32.330 0.401 11.715 1.00 0.00 O ATOM 366 CB GLU A 24 30.989 -2.044 9.763 1.00 0.00 C ATOM 367 CG GLU A 24 32.382 -1.927 9.168 1.00 0.00 C ATOM 368 CD GLU A 24 33.413 -2.734 9.932 1.00 0.00 C ATOM 369 OE1 GLU A 24 33.274 -3.975 9.984 1.00 0.00 O ATOM 370 OE2 GLU A 24 34.358 -2.128 10.478 1.00 0.00 O ATOM 0 H GLU A 24 28.796 -1.678 10.893 1.00 0.00 H new ATOM 0 HA GLU A 24 31.498 -1.957 11.849 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.717 -3.098 9.826 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.275 -1.570 9.090 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.359 -2.262 8.131 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.682 -0.879 9.158 1.00 0.00 H new ATOM 377 N GLU A 25 30.579 0.870 10.381 1.00 0.00 N ATOM 378 CA GLU A 25 30.914 2.284 10.256 1.00 0.00 C ATOM 379 C GLU A 25 31.081 2.927 11.629 1.00 0.00 C ATOM 380 O GLU A 25 31.857 3.867 11.796 1.00 0.00 O ATOM 381 CB GLU A 25 29.830 3.019 9.464 1.00 0.00 C ATOM 382 CG GLU A 25 30.199 4.450 9.113 1.00 0.00 C ATOM 383 CD GLU A 25 29.193 5.100 8.182 1.00 0.00 C ATOM 384 OE1 GLU A 25 28.225 4.417 7.786 1.00 0.00 O ATOM 385 OE2 GLU A 25 29.374 6.289 7.848 1.00 0.00 O ATOM 0 H GLU A 25 29.742 0.588 9.871 1.00 0.00 H new ATOM 0 HA GLU A 25 31.860 2.361 9.721 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.627 2.469 8.545 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.907 3.022 10.044 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.274 5.037 10.028 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.183 4.463 8.645 1.00 0.00 H new ATOM 392 N ALA A 26 30.345 2.414 12.610 1.00 0.00 N ATOM 393 CA ALA A 26 30.412 2.937 13.969 1.00 0.00 C ATOM 394 C ALA A 26 31.780 2.678 14.590 1.00 0.00 C ATOM 395 O ALA A 26 32.290 3.495 15.357 1.00 0.00 O ATOM 396 CB ALA A 26 29.316 2.321 14.826 1.00 0.00 C ATOM 0 H ALA A 26 29.696 1.637 12.489 1.00 0.00 H new ATOM 0 HA ALA A 26 30.261 4.016 13.925 1.00 0.00 H new ATOM 0 HB1 ALA A 26 29.378 2.720 15.838 1.00 0.00 H new ATOM 0 HB2 ALA A 26 28.342 2.562 14.400 1.00 0.00 H new ATOM 0 HB3 ALA A 26 29.442 1.239 14.855 1.00 0.00 H new ATOM 402 N LYS A 27 32.370 1.535 14.255 1.00 0.00 N ATOM 403 CA LYS A 27 33.680 1.168 14.779 1.00 0.00 C ATOM 404 C LYS A 27 34.778 2.010 14.138 1.00 0.00 C ATOM 405 O LYS A 27 35.751 2.381 14.793 1.00 0.00 O ATOM 406 CB LYS A 27 33.952 -0.318 14.533 1.00 0.00 C ATOM 407 CG LYS A 27 33.203 -1.239 15.481 1.00 0.00 C ATOM 408 CD LYS A 27 32.953 -2.600 14.855 1.00 0.00 C ATOM 409 CE LYS A 27 34.224 -3.434 14.807 1.00 0.00 C ATOM 410 NZ LYS A 27 34.602 -3.945 16.154 1.00 0.00 N ATOM 0 H LYS A 27 31.961 0.847 13.623 1.00 0.00 H new ATOM 0 HA LYS A 27 33.681 1.359 15.852 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.677 -0.564 13.508 1.00 0.00 H new ATOM 0 HB3 LYS A 27 35.022 -0.504 14.629 1.00 0.00 H new ATOM 0 HG2 LYS A 27 33.776 -1.360 16.400 1.00 0.00 H new ATOM 0 HG3 LYS A 27 32.252 -0.784 15.756 1.00 0.00 H new ATOM 0 HD2 LYS A 27 32.190 -3.130 15.426 1.00 0.00 H new ATOM 0 HD3 LYS A 27 32.563 -2.471 13.845 1.00 0.00 H new ATOM 0 HE2 LYS A 27 34.082 -4.274 14.126 1.00 0.00 H new ATOM 0 HE3 LYS A 27 35.039 -2.832 14.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 35.356 -4.654 16.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 34.941 -3.157 16.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 33.773 -4.381 16.605 1.00 0.00 H new ATOM 424 N ASN A 28 34.614 2.308 12.853 1.00 0.00 N ATOM 425 CA ASN A 28 35.592 3.107 12.123 1.00 0.00 C ATOM 426 C ASN A 28 35.838 4.440 12.825 1.00 0.00 C ATOM 427 O ASN A 28 36.983 4.831 13.053 1.00 0.00 O ATOM 428 CB ASN A 28 35.114 3.353 10.691 1.00 0.00 C ATOM 429 CG ASN A 28 35.575 2.271 9.734 1.00 0.00 C ATOM 430 OD1 ASN A 28 36.095 2.560 8.656 1.00 0.00 O ATOM 431 ND2 ASN A 28 35.385 1.016 10.124 1.00 0.00 N ATOM 0 H ASN A 28 33.814 2.008 12.296 1.00 0.00 H new ATOM 0 HA ASN A 28 36.530 2.552 12.095 1.00 0.00 H new ATOM 0 HB2 ASN A 28 34.025 3.406 10.678 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.484 4.319 10.348 1.00 0.00 H new ATOM 0 HD21 ASN A 28 35.674 0.245 9.522 1.00 0.00 H new ATOM 0 HD22 ASN A 28 34.950 0.823 11.026 1.00 0.00 H new ATOM 438 N ARG A 29 34.756 5.132 13.166 1.00 0.00 N ATOM 439 CA ARG A 29 34.854 6.420 13.841 1.00 0.00 C ATOM 440 C ARG A 29 35.710 6.311 15.100 1.00 0.00 C ATOM 441 O ARG A 29 36.438 7.239 15.450 1.00 0.00 O ATOM 442 CB ARG A 29 33.460 6.938 14.202 1.00 0.00 C ATOM 443 CG ARG A 29 32.498 6.967 13.026 1.00 0.00 C ATOM 444 CD ARG A 29 31.326 7.901 13.288 1.00 0.00 C ATOM 445 NE ARG A 29 31.707 9.305 13.162 1.00 0.00 N ATOM 446 CZ ARG A 29 30.989 10.308 13.655 1.00 0.00 C ATOM 447 NH1 ARG A 29 29.860 10.062 14.305 1.00 0.00 N ATOM 448 NH2 ARG A 29 31.401 11.560 13.500 1.00 0.00 N ATOM 0 H ARG A 29 33.801 4.822 12.986 1.00 0.00 H new ATOM 0 HA ARG A 29 35.330 7.124 13.159 1.00 0.00 H new ATOM 0 HB2 ARG A 29 33.041 6.310 14.988 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.550 7.944 14.612 1.00 0.00 H new ATOM 0 HG2 ARG A 29 33.028 7.289 12.129 1.00 0.00 H new ATOM 0 HG3 ARG A 29 32.127 5.960 12.833 1.00 0.00 H new ATOM 0 HD2 ARG A 29 30.522 7.679 12.587 1.00 0.00 H new ATOM 0 HD3 ARG A 29 30.935 7.720 14.289 1.00 0.00 H new ATOM 0 HE ARG A 29 32.571 9.528 12.669 1.00 0.00 H new ATOM 0 HH11 ARG A 29 29.541 9.101 14.427 1.00 0.00 H new ATOM 0 HH12 ARG A 29 29.310 10.834 14.683 1.00 0.00 H new ATOM 0 HH21 ARG A 29 32.270 11.753 13.002 1.00 0.00 H new ATOM 0 HH22 ARG A 29 30.849 12.329 13.879 1.00 0.00 H new ATOM 462 N ALA A 30 35.616 5.170 15.776 1.00 0.00 N ATOM 463 CA ALA A 30 36.382 4.939 16.994 1.00 0.00 C ATOM 464 C ALA A 30 37.848 4.666 16.677 1.00 0.00 C ATOM 465 O ALA A 30 38.732 4.965 17.479 1.00 0.00 O ATOM 466 CB ALA A 30 35.786 3.781 17.780 1.00 0.00 C ATOM 0 H ALA A 30 35.017 4.392 15.500 1.00 0.00 H new ATOM 0 HA ALA A 30 36.331 5.842 17.603 1.00 0.00 H new ATOM 0 HB1 ALA A 30 36.368 3.619 18.687 1.00 0.00 H new ATOM 0 HB2 ALA A 30 34.755 4.015 18.047 1.00 0.00 H new ATOM 0 HB3 ALA A 30 35.807 2.878 17.170 1.00 0.00 H new ATOM 472 N GLU A 31 38.099 4.096 15.502 1.00 0.00 N ATOM 473 CA GLU A 31 39.459 3.782 15.081 1.00 0.00 C ATOM 474 C GLU A 31 40.245 5.057 14.786 1.00 0.00 C ATOM 475 O GLU A 31 41.471 5.081 14.895 1.00 0.00 O ATOM 476 CB GLU A 31 39.439 2.884 13.842 1.00 0.00 C ATOM 477 CG GLU A 31 40.752 2.162 13.593 1.00 0.00 C ATOM 478 CD GLU A 31 40.949 1.797 12.134 1.00 0.00 C ATOM 479 OE1 GLU A 31 40.461 0.724 11.721 1.00 0.00 O ATOM 480 OE2 GLU A 31 41.591 2.583 11.406 1.00 0.00 O ATOM 0 H GLU A 31 37.379 3.843 14.826 1.00 0.00 H new ATOM 0 HA GLU A 31 39.951 3.252 15.897 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.644 2.147 13.951 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.196 3.489 12.969 1.00 0.00 H new ATOM 0 HG2 GLU A 31 41.578 2.794 13.920 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.785 1.256 14.198 1.00 0.00 H new ATOM 487 N GLN A 32 39.530 6.112 14.411 1.00 0.00 N ATOM 488 CA GLN A 32 40.160 7.390 14.099 1.00 0.00 C ATOM 489 C GLN A 32 40.910 7.937 15.309 1.00 0.00 C ATOM 490 O GLN A 32 41.877 8.685 15.166 1.00 0.00 O ATOM 491 CB GLN A 32 39.110 8.400 13.634 1.00 0.00 C ATOM 492 CG GLN A 32 39.702 9.720 13.166 1.00 0.00 C ATOM 493 CD GLN A 32 38.640 10.741 12.806 1.00 0.00 C ATOM 494 OE1 GLN A 32 38.438 11.056 11.633 1.00 0.00 O ATOM 495 NE2 GLN A 32 37.954 11.263 13.816 1.00 0.00 N ATOM 0 H GLN A 32 38.514 6.108 14.316 1.00 0.00 H new ATOM 0 HA GLN A 32 40.877 7.226 13.294 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.531 7.962 12.821 1.00 0.00 H new ATOM 0 HB3 GLN A 32 38.415 8.592 14.452 1.00 0.00 H new ATOM 0 HG2 GLN A 32 40.340 10.126 13.951 1.00 0.00 H new ATOM 0 HG3 GLN A 32 40.338 9.542 12.299 1.00 0.00 H new ATOM 0 HE21 GLN A 32 38.155 10.973 14.773 1.00 0.00 H new ATOM 0 HE22 GLN A 32 37.226 11.954 13.635 1.00 0.00 H new ATOM 504 N ILE A 33 40.456 7.560 16.500 1.00 0.00 N ATOM 505 CA ILE A 33 41.085 8.013 17.734 1.00 0.00 C ATOM 506 C ILE A 33 42.182 7.051 18.178 1.00 0.00 C ATOM 507 O ILE A 33 43.305 7.464 18.468 1.00 0.00 O ATOM 508 CB ILE A 33 40.055 8.157 18.870 1.00 0.00 C ATOM 509 CG1 ILE A 33 38.953 9.140 18.467 1.00 0.00 C ATOM 510 CG2 ILE A 33 40.738 8.615 20.150 1.00 0.00 C ATOM 511 CD1 ILE A 33 37.806 8.490 17.724 1.00 0.00 C ATOM 0 H ILE A 33 39.656 6.943 16.636 1.00 0.00 H new ATOM 0 HA ILE A 33 41.523 8.989 17.525 1.00 0.00 H new ATOM 0 HB ILE A 33 39.599 7.184 19.053 1.00 0.00 H new ATOM 0 HG12 ILE A 33 38.566 9.627 19.362 1.00 0.00 H new ATOM 0 HG13 ILE A 33 39.385 9.921 17.841 1.00 0.00 H new ATOM 0 HG21 ILE A 33 39.997 8.712 20.943 1.00 0.00 H new ATOM 0 HG22 ILE A 33 41.490 7.882 20.443 1.00 0.00 H new ATOM 0 HG23 ILE A 33 41.218 9.579 19.982 1.00 0.00 H new ATOM 0 HD11 ILE A 33 37.062 9.245 17.470 1.00 0.00 H new ATOM 0 HD12 ILE A 33 38.180 8.027 16.811 1.00 0.00 H new ATOM 0 HD13 ILE A 33 37.348 7.729 18.356 1.00 0.00 H new ATOM 523 N LYS A 34 41.850 5.766 18.226 1.00 0.00 N ATOM 524 CA LYS A 34 42.807 4.743 18.631 1.00 0.00 C ATOM 525 C LYS A 34 44.000 4.707 17.680 1.00 0.00 C ATOM 526 O LYS A 34 45.104 4.326 18.069 1.00 0.00 O ATOM 527 CB LYS A 34 42.132 3.370 18.671 1.00 0.00 C ATOM 528 CG LYS A 34 41.069 3.247 19.749 1.00 0.00 C ATOM 529 CD LYS A 34 40.097 2.118 19.447 1.00 0.00 C ATOM 530 CE LYS A 34 39.326 1.699 20.689 1.00 0.00 C ATOM 531 NZ LYS A 34 40.100 0.737 21.523 1.00 0.00 N ATOM 0 H LYS A 34 40.925 5.408 17.989 1.00 0.00 H new ATOM 0 HA LYS A 34 43.167 4.993 19.629 1.00 0.00 H new ATOM 0 HB2 LYS A 34 41.678 3.169 17.700 1.00 0.00 H new ATOM 0 HB3 LYS A 34 42.892 2.605 18.833 1.00 0.00 H new ATOM 0 HG2 LYS A 34 41.546 3.070 20.713 1.00 0.00 H new ATOM 0 HG3 LYS A 34 40.523 4.187 19.832 1.00 0.00 H new ATOM 0 HD2 LYS A 34 39.398 2.436 18.673 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.644 1.262 19.051 1.00 0.00 H new ATOM 0 HE2 LYS A 34 39.085 2.581 21.282 1.00 0.00 H new ATOM 0 HE3 LYS A 34 38.380 1.245 20.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 39.541 0.475 22.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 40.309 -0.116 20.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 40.991 1.179 21.826 1.00 0.00 H new ATOM 545 N ALA A 35 43.769 5.107 16.434 1.00 0.00 N ATOM 546 CA ALA A 35 44.825 5.123 15.430 1.00 0.00 C ATOM 547 C ALA A 35 46.029 5.927 15.911 1.00 0.00 C ATOM 548 O ALA A 35 47.165 5.646 15.533 1.00 0.00 O ATOM 549 CB ALA A 35 44.299 5.691 14.120 1.00 0.00 C ATOM 0 H ALA A 35 42.860 5.424 16.096 1.00 0.00 H new ATOM 0 HA ALA A 35 45.150 4.096 15.264 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.098 5.697 13.379 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.476 5.074 13.760 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.946 6.710 14.281 1.00 0.00 H new ATOM 555 N GLU A 36 45.770 6.927 16.748 1.00 0.00 N ATOM 556 CA GLU A 36 46.834 7.772 17.279 1.00 0.00 C ATOM 557 C GLU A 36 47.858 6.940 18.045 1.00 0.00 C ATOM 558 O GLU A 36 49.031 7.303 18.129 1.00 0.00 O ATOM 559 CB GLU A 36 46.249 8.850 18.194 1.00 0.00 C ATOM 560 CG GLU A 36 45.415 9.886 17.460 1.00 0.00 C ATOM 561 CD GLU A 36 44.637 10.784 18.402 1.00 0.00 C ATOM 562 OE1 GLU A 36 45.216 11.781 18.882 1.00 0.00 O ATOM 563 OE2 GLU A 36 43.452 10.490 18.660 1.00 0.00 O ATOM 0 H GLU A 36 44.834 7.172 17.073 1.00 0.00 H new ATOM 0 HA GLU A 36 47.337 8.251 16.439 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.632 8.373 18.955 1.00 0.00 H new ATOM 0 HB3 GLU A 36 47.064 9.354 18.714 1.00 0.00 H new ATOM 0 HG2 GLU A 36 46.068 10.498 16.838 1.00 0.00 H new ATOM 0 HG3 GLU A 36 44.720 9.379 16.791 1.00 0.00 H new ATOM 570 N ALA A 37 47.406 5.821 18.602 1.00 0.00 N ATOM 571 CA ALA A 37 48.282 4.936 19.359 1.00 0.00 C ATOM 572 C ALA A 37 48.899 3.872 18.458 1.00 0.00 C ATOM 573 O ALA A 37 49.471 2.893 18.940 1.00 0.00 O ATOM 574 CB ALA A 37 47.516 4.285 20.501 1.00 0.00 C ATOM 0 H ALA A 37 46.438 5.506 18.543 1.00 0.00 H new ATOM 0 HA ALA A 37 49.092 5.536 19.775 1.00 0.00 H new ATOM 0 HB1 ALA A 37 48.183 3.627 21.058 1.00 0.00 H new ATOM 0 HB2 ALA A 37 47.129 5.057 21.166 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.686 3.704 20.098 1.00 0.00 H new ATOM 580 N ILE A 38 48.778 4.068 17.150 1.00 0.00 N ATOM 581 CA ILE A 38 49.324 3.124 16.182 1.00 0.00 C ATOM 582 C ILE A 38 50.217 3.831 15.169 1.00 0.00 C ATOM 583 O ILE A 38 51.411 3.548 15.076 1.00 0.00 O ATOM 584 CB ILE A 38 48.205 2.377 15.432 1.00 0.00 C ATOM 585 CG1 ILE A 38 47.310 1.628 16.420 1.00 0.00 C ATOM 586 CG2 ILE A 38 48.801 1.416 14.414 1.00 0.00 C ATOM 587 CD1 ILE A 38 45.834 1.757 16.116 1.00 0.00 C ATOM 0 H ILE A 38 48.307 4.872 16.735 1.00 0.00 H new ATOM 0 HA ILE A 38 49.917 2.403 16.744 1.00 0.00 H new ATOM 0 HB ILE A 38 47.594 3.107 14.900 1.00 0.00 H new ATOM 0 HG12 ILE A 38 47.582 0.573 16.417 1.00 0.00 H new ATOM 0 HG13 ILE A 38 47.500 2.003 17.426 1.00 0.00 H new ATOM 0 HG21 ILE A 38 47.998 0.895 13.892 1.00 0.00 H new ATOM 0 HG22 ILE A 38 49.400 1.974 13.694 1.00 0.00 H new ATOM 0 HG23 ILE A 38 49.432 0.689 14.926 1.00 0.00 H new ATOM 0 HD11 ILE A 38 45.260 1.201 16.857 1.00 0.00 H new ATOM 0 HD12 ILE A 38 45.546 2.808 16.148 1.00 0.00 H new ATOM 0 HD13 ILE A 38 45.631 1.355 15.123 1.00 0.00 H new ATOM 599 N GLU A 39 49.630 4.753 14.412 1.00 0.00 N ATOM 600 CA GLU A 39 50.373 5.501 13.405 1.00 0.00 C ATOM 601 C GLU A 39 51.623 6.134 14.011 1.00 0.00 C ATOM 602 O GLU A 39 52.620 6.345 13.322 1.00 0.00 O ATOM 603 CB GLU A 39 49.488 6.585 12.786 1.00 0.00 C ATOM 604 CG GLU A 39 50.248 7.560 11.903 1.00 0.00 C ATOM 605 CD GLU A 39 49.507 7.885 10.620 1.00 0.00 C ATOM 606 OE1 GLU A 39 48.465 8.569 10.694 1.00 0.00 O ATOM 607 OE2 GLU A 39 49.970 7.455 9.543 1.00 0.00 O ATOM 0 H GLU A 39 48.642 5.000 14.477 1.00 0.00 H new ATOM 0 HA GLU A 39 50.680 4.804 12.625 1.00 0.00 H new ATOM 0 HB2 GLU A 39 48.704 6.109 12.197 1.00 0.00 H new ATOM 0 HB3 GLU A 39 48.995 7.139 13.584 1.00 0.00 H new ATOM 0 HG2 GLU A 39 50.429 8.481 12.457 1.00 0.00 H new ATOM 0 HG3 GLU A 39 51.223 7.139 11.658 1.00 0.00 H new