USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 468 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 Set 1.1: A 112 GLN :FLIP amide:sc= 0 F(o=-5.9,f=-5.3) USER MOD Set 1.2: A 115 GLN : amide:sc= -5.29! C(o=-5.3!,f=-9.7!) USER MOD Set 2.1: A 104 ASN : amide:sc= 0.195 X(o=0.31,f=-0.054) USER MOD Set 2.2: A 108 ASN :FLIP amide:sc= 0.118 F(o=-1.4,f=0.31) USER MOD Set 3.1: A 88 TYR OH : rot 180:sc= 0.766 USER MOD Set 3.2: A 92 LYS NZ :NH3+ -165:sc= 0.869 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.215 X(o=-0.21,f=-0.0075) USER MOD Single : A 57 HIS : no HD1:sc= -0.695 K(o=-0.69,f=-1.6) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 87 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= -0.771 X(o=-0.77,f=-0.33) USER MOD Single : A 101 ASN : amide:sc= -0.443 X(o=-0.44,f=-0.049) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot -169:sc= 0.681 USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 2.422 10.579 -1.422 1.00 2.50 N ATOM 394 CA VAL A 50 3.708 9.985 -1.085 1.00 62.15 C ATOM 395 C VAL A 50 3.736 8.505 -1.444 1.00 11.14 C ATOM 396 O VAL A 50 4.597 8.064 -2.202 1.00 42.53 O ATOM 397 CB VAL A 50 4.026 10.149 0.413 1.00 30.04 C ATOM 398 CG1 VAL A 50 5.291 9.385 0.780 1.00 62.14 C ATOM 399 CG2 VAL A 50 4.162 11.623 0.770 1.00 70.03 C ATOM 0 HA VAL A 50 4.465 10.511 -1.666 1.00 62.15 H new ATOM 0 HB VAL A 50 3.200 9.732 0.989 1.00 30.04 H new ATOM 0 HG11 VAL A 50 5.498 9.514 1.842 1.00 62.14 H new ATOM 0 HG12 VAL A 50 5.152 8.326 0.563 1.00 62.14 H new ATOM 0 HG13 VAL A 50 6.129 9.768 0.198 1.00 62.14 H new ATOM 0 HG21 VAL A 50 4.387 11.721 1.832 1.00 70.03 H new ATOM 0 HG22 VAL A 50 4.969 12.066 0.186 1.00 70.03 H new ATOM 0 HG23 VAL A 50 3.228 12.139 0.548 1.00 70.03 H new ATOM 409 N ASN A 51 2.798 7.744 -0.887 1.00 14.24 N ATOM 410 CA ASN A 51 2.718 6.311 -1.146 1.00 4.43 C ATOM 411 C ASN A 51 2.725 6.028 -2.643 1.00 10.43 C ATOM 412 O ASN A 51 3.340 5.063 -3.092 1.00 23.32 O ATOM 413 CB ASN A 51 1.453 5.731 -0.512 1.00 33.04 C ATOM 414 CG ASN A 51 1.120 4.358 -1.062 1.00 12.33 C ATOM 415 OD1 ASN A 51 1.776 3.367 -0.747 1.00 11.54 O ATOM 416 ND2 ASN A 51 0.074 4.293 -1.880 1.00 45.32 N ATOM 0 H ASN A 51 2.082 8.097 -0.252 1.00 14.24 H new ATOM 0 HA ASN A 51 3.592 5.836 -0.701 1.00 4.43 H new ATOM 0 HB2 ASN A 51 1.586 5.666 0.568 1.00 33.04 H new ATOM 0 HB3 ASN A 51 0.616 6.406 -0.691 1.00 33.04 H new ATOM 0 HD21 ASN A 51 -0.212 3.396 -2.272 1.00 45.32 H new ATOM 0 HD22 ASN A 51 -0.443 5.140 -2.115 1.00 45.32 H new ATOM 423 N GLU A 52 2.052 6.882 -3.408 1.00 12.51 N ATOM 424 CA GLU A 52 1.988 6.724 -4.856 1.00 13.44 C ATOM 425 C GLU A 52 3.386 6.719 -5.463 1.00 73.32 C ATOM 426 O GLU A 52 3.666 5.967 -6.396 1.00 1.32 O ATOM 427 CB GLU A 52 1.150 7.846 -5.476 1.00 23.42 C ATOM 428 CG GLU A 52 -0.337 7.535 -5.538 1.00 61.33 C ATOM 429 CD GLU A 52 -0.944 7.865 -6.888 1.00 42.22 C ATOM 430 OE1 GLU A 52 -0.675 7.115 -7.834 1.00 3.41 O1- ATOM 431 OE2 GLU A 52 -1.677 8.865 -7.003 1.00 44.21 O ATOM 0 H GLU A 52 1.544 7.690 -3.049 1.00 12.51 H new ATOM 0 HA GLU A 52 1.515 5.766 -5.073 1.00 13.44 H new ATOM 0 HB2 GLU A 52 1.298 8.759 -4.899 1.00 23.42 H new ATOM 0 HB3 GLU A 52 1.513 8.044 -6.484 1.00 23.42 H new ATOM 0 HG2 GLU A 52 -0.493 6.478 -5.322 1.00 61.33 H new ATOM 0 HG3 GLU A 52 -0.855 8.099 -4.763 1.00 61.33 H new ATOM 438 N TYR A 53 4.265 7.558 -4.927 1.00 23.42 N ATOM 439 CA TYR A 53 5.632 7.658 -5.422 1.00 34.20 C ATOM 440 C TYR A 53 6.469 6.485 -4.931 1.00 72.43 C ATOM 441 O TYR A 53 7.256 5.915 -5.684 1.00 53.11 O ATOM 442 CB TYR A 53 6.263 8.977 -4.975 1.00 63.45 C ATOM 443 CG TYR A 53 7.332 9.483 -5.914 1.00 42.55 C ATOM 444 CD1 TYR A 53 7.013 9.881 -7.206 1.00 14.43 C ATOM 445 CD2 TYR A 53 8.661 9.565 -5.506 1.00 52.23 C ATOM 446 CE1 TYR A 53 7.989 10.346 -8.070 1.00 42.55 C ATOM 447 CE2 TYR A 53 9.644 10.030 -6.364 1.00 32.21 C ATOM 448 CZ TYR A 53 9.305 10.418 -7.648 1.00 71.43 C ATOM 449 OH TYR A 53 10.276 10.890 -8.501 1.00 65.33 O ATOM 0 H TYR A 53 4.054 8.181 -4.147 1.00 23.42 H new ATOM 0 HA TYR A 53 5.604 7.631 -6.511 1.00 34.20 H new ATOM 0 HB2 TYR A 53 5.482 9.732 -4.886 1.00 63.45 H new ATOM 0 HB3 TYR A 53 6.695 8.846 -3.983 1.00 63.45 H new ATOM 0 HD1 TYR A 53 5.988 9.827 -7.541 1.00 14.43 H new ATOM 0 HD2 TYR A 53 8.929 9.261 -4.505 1.00 52.23 H new ATOM 0 HE1 TYR A 53 7.724 10.652 -9.071 1.00 42.55 H new ATOM 0 HE2 TYR A 53 10.670 10.089 -6.032 1.00 32.21 H new ATOM 0 HH TYR A 53 11.145 10.876 -8.048 1.00 65.33 H new ATOM 459 N LEU A 54 6.297 6.130 -3.663 1.00 65.34 N ATOM 460 CA LEU A 54 7.038 5.023 -3.070 1.00 3.55 C ATOM 461 C LEU A 54 6.674 3.703 -3.739 1.00 65.33 C ATOM 462 O LEU A 54 7.527 2.835 -3.918 1.00 2.55 O ATOM 463 CB LEU A 54 6.752 4.948 -1.569 1.00 5.53 C ATOM 464 CG LEU A 54 6.981 6.233 -0.774 1.00 2.55 C ATOM 465 CD1 LEU A 54 6.897 5.961 0.719 1.00 32.45 C ATOM 466 CD2 LEU A 54 8.325 6.853 -1.125 1.00 34.41 C ATOM 0 H LEU A 54 5.650 6.593 -3.025 1.00 65.34 H new ATOM 0 HA LEU A 54 8.102 5.201 -3.224 1.00 3.55 H new ATOM 0 HB2 LEU A 54 5.715 4.641 -1.433 1.00 5.53 H new ATOM 0 HB3 LEU A 54 7.376 4.164 -1.140 1.00 5.53 H new ATOM 0 HG LEU A 54 6.197 6.941 -1.042 1.00 2.55 H new ATOM 0 HD11 LEU A 54 7.063 6.888 1.268 1.00 32.45 H new ATOM 0 HD12 LEU A 54 5.910 5.567 0.962 1.00 32.45 H new ATOM 0 HD13 LEU A 54 7.658 5.232 0.999 1.00 32.45 H new ATOM 0 HD21 LEU A 54 8.466 7.766 -0.547 1.00 34.41 H new ATOM 0 HD22 LEU A 54 9.123 6.148 -0.891 1.00 34.41 H new ATOM 0 HD23 LEU A 54 8.350 7.089 -2.189 1.00 34.41 H new ATOM 478 N ALA A 55 5.406 3.560 -4.111 1.00 42.10 N ATOM 479 CA ALA A 55 4.930 2.348 -4.763 1.00 70.13 C ATOM 480 C ALA A 55 5.281 2.353 -6.246 1.00 31.11 C ATOM 481 O ALA A 55 5.730 1.345 -6.788 1.00 41.30 O ATOM 482 CB ALA A 55 3.426 2.206 -4.575 1.00 63.42 C ATOM 0 H ALA A 55 4.689 4.272 -3.971 1.00 42.10 H new ATOM 0 HA ALA A 55 5.425 1.494 -4.301 1.00 70.13 H new ATOM 0 HB1 ALA A 55 3.082 1.296 -5.067 1.00 63.42 H new ATOM 0 HB2 ALA A 55 3.196 2.152 -3.511 1.00 63.42 H new ATOM 0 HB3 ALA A 55 2.922 3.068 -5.012 1.00 63.42 H new ATOM 488 N GLN A 56 5.064 3.489 -6.903 1.00 5.45 N ATOM 489 CA GLN A 56 5.355 3.619 -8.323 1.00 64.10 C ATOM 490 C GLN A 56 6.851 3.490 -8.581 1.00 42.20 C ATOM 491 O GLN A 56 7.267 2.825 -9.533 1.00 23.22 O ATOM 492 CB GLN A 56 4.845 4.963 -8.845 1.00 61.24 C ATOM 493 CG GLN A 56 5.238 5.239 -10.286 1.00 13.50 C ATOM 494 CD GLN A 56 4.037 5.435 -11.191 1.00 21.10 C ATOM 495 OE1 GLN A 56 3.983 6.376 -11.981 1.00 50.35 O ATOM 496 NE2 GLN A 56 3.072 4.529 -11.102 1.00 43.43 N ATOM 0 H GLN A 56 4.687 4.333 -6.472 1.00 5.45 H new ATOM 0 HA GLN A 56 4.844 2.816 -8.853 1.00 64.10 H new ATOM 0 HB2 GLN A 56 3.759 4.988 -8.761 1.00 61.24 H new ATOM 0 HB3 GLN A 56 5.232 5.761 -8.211 1.00 61.24 H new ATOM 0 HG2 GLN A 56 5.866 6.129 -10.323 1.00 13.50 H new ATOM 0 HG3 GLN A 56 5.839 4.410 -10.660 1.00 13.50 H new ATOM 0 HE21 GLN A 56 3.152 3.762 -10.434 1.00 43.43 H new ATOM 0 HE22 GLN A 56 2.250 4.599 -11.701 1.00 43.43 H new ATOM 505 N HIS A 57 7.655 4.135 -7.741 1.00 50.21 N ATOM 506 CA HIS A 57 9.107 4.095 -7.882 1.00 22.02 C ATOM 507 C HIS A 57 9.713 3.072 -6.927 1.00 25.34 C ATOM 508 O HIS A 57 10.878 3.178 -6.546 1.00 64.44 O ATOM 509 CB HIS A 57 9.705 5.479 -7.621 1.00 33.40 C ATOM 510 CG HIS A 57 9.363 6.487 -8.680 1.00 62.05 C ATOM 511 ND1 HIS A 57 8.077 6.722 -9.110 1.00 5.11 N ATOM 512 CD2 HIS A 57 10.159 7.326 -9.380 1.00 65.23 C ATOM 513 CE1 HIS A 57 8.099 7.656 -10.047 1.00 10.50 C ATOM 514 NE2 HIS A 57 9.350 8.054 -10.221 1.00 51.32 N ATOM 0 H HIS A 57 7.325 4.693 -6.954 1.00 50.21 H new ATOM 0 HA HIS A 57 9.343 3.796 -8.903 1.00 22.02 H new ATOM 0 HB2 HIS A 57 9.352 5.843 -6.656 1.00 33.40 H new ATOM 0 HB3 HIS A 57 10.789 5.391 -7.551 1.00 33.40 H new ATOM 0 HD2 HIS A 57 11.232 7.409 -9.295 1.00 65.23 H new ATOM 0 HE1 HIS A 57 7.239 8.032 -10.581 1.00 10.50 H new ATOM 0 HE2 HIS A 57 9.661 8.778 -10.869 1.00 51.32 H new ATOM 522 N ASP A 58 8.919 2.079 -6.542 1.00 24.33 N ATOM 523 CA ASP A 58 9.378 1.036 -5.630 1.00 12.51 C ATOM 524 C ASP A 58 10.604 0.326 -6.192 1.00 21.03 C ATOM 525 O ASP A 58 11.500 -0.068 -5.445 1.00 33.25 O ATOM 526 CB ASP A 58 8.261 0.025 -5.375 1.00 3.34 C ATOM 527 CG ASP A 58 8.163 -1.023 -6.470 1.00 51.11 C ATOM 528 OD1 ASP A 58 7.824 -0.663 -7.619 1.00 24.44 O ATOM 529 OD2 ASP A 58 8.428 -2.207 -6.173 1.00 42.44 O1- ATOM 0 H ASP A 58 7.952 1.974 -6.848 1.00 24.33 H new ATOM 0 HA ASP A 58 9.653 1.507 -4.686 1.00 12.51 H new ATOM 0 HB2 ASP A 58 8.434 -0.469 -4.419 1.00 3.34 H new ATOM 0 HB3 ASP A 58 7.310 0.552 -5.295 1.00 3.34 H new ATOM 534 N GLY A 59 10.644 0.179 -7.513 1.00 51.10 N ATOM 535 CA GLY A 59 11.760 -0.487 -8.151 1.00 12.11 C ATOM 536 C GLY A 59 13.038 0.325 -8.061 1.00 62.24 C ATOM 537 O GLY A 59 14.091 -0.207 -7.712 1.00 62.42 O ATOM 0 H GLY A 59 9.921 0.511 -8.152 1.00 51.10 H new ATOM 0 HA2 GLY A 59 11.916 -1.460 -7.684 1.00 12.11 H new ATOM 0 HA3 GLY A 59 11.521 -0.671 -9.198 1.00 12.11 H new ATOM 541 N GLU A 60 12.946 1.608 -8.399 1.00 22.45 N ATOM 542 CA GLU A 60 14.106 2.491 -8.374 1.00 30.21 C ATOM 543 C GLU A 60 14.664 2.604 -6.959 1.00 33.11 C ATOM 544 O GLU A 60 15.876 2.530 -6.754 1.00 4.22 O ATOM 545 CB GLU A 60 13.727 3.876 -8.899 1.00 13.52 C ATOM 546 CG GLU A 60 14.923 4.798 -9.087 1.00 63.24 C ATOM 547 CD GLU A 60 14.882 5.550 -10.406 1.00 54.42 C ATOM 548 OE1 GLU A 60 15.041 4.888 -11.452 1.00 53.51 O ATOM 549 OE2 GLU A 60 14.688 6.782 -10.400 1.00 41.41 O1- ATOM 0 H GLU A 60 12.080 2.059 -8.693 1.00 22.45 H new ATOM 0 HA GLU A 60 14.876 2.066 -9.018 1.00 30.21 H new ATOM 0 HB2 GLU A 60 13.209 3.766 -9.852 1.00 13.52 H new ATOM 0 HB3 GLU A 60 13.025 4.340 -8.206 1.00 13.52 H new ATOM 0 HG2 GLU A 60 14.957 5.514 -8.266 1.00 63.24 H new ATOM 0 HG3 GLU A 60 15.840 4.211 -9.036 1.00 63.24 H new ATOM 556 N ILE A 61 13.770 2.764 -5.988 1.00 23.22 N ATOM 557 CA ILE A 61 14.171 2.888 -4.593 1.00 21.42 C ATOM 558 C ILE A 61 14.817 1.598 -4.097 1.00 5.12 C ATOM 559 O ILE A 61 15.870 1.625 -3.459 1.00 54.40 O ATOM 560 CB ILE A 61 12.971 3.234 -3.693 1.00 13.12 C ATOM 561 CG1 ILE A 61 12.328 4.549 -4.144 1.00 2.25 C ATOM 562 CG2 ILE A 61 13.412 3.328 -2.238 1.00 51.50 C ATOM 563 CD1 ILE A 61 10.975 4.805 -3.512 1.00 45.54 C ATOM 0 H ILE A 61 12.763 2.811 -6.143 1.00 23.22 H new ATOM 0 HA ILE A 61 14.897 3.699 -4.538 1.00 21.42 H new ATOM 0 HB ILE A 61 12.230 2.440 -3.780 1.00 13.12 H new ATOM 0 HG12 ILE A 61 12.997 5.374 -3.900 1.00 2.25 H new ATOM 0 HG13 ILE A 61 12.218 4.538 -5.228 1.00 2.25 H new ATOM 0 HG21 ILE A 61 12.554 3.573 -1.613 1.00 51.50 H new ATOM 0 HG22 ILE A 61 13.830 2.372 -1.922 1.00 51.50 H new ATOM 0 HG23 ILE A 61 14.169 4.106 -2.137 1.00 51.50 H new ATOM 0 HD11 ILE A 61 10.577 5.753 -3.875 1.00 45.54 H new ATOM 0 HD12 ILE A 61 10.291 3.999 -3.777 1.00 45.54 H new ATOM 0 HD13 ILE A 61 11.082 4.848 -2.428 1.00 45.54 H new ATOM 575 N ARG A 62 14.174 0.470 -4.387 1.00 64.44 N ATOM 576 CA ARG A 62 14.686 -0.829 -3.967 1.00 13.21 C ATOM 577 C ARG A 62 16.091 -1.058 -4.510 1.00 70.33 C ATOM 578 O ARG A 62 17.007 -1.377 -3.759 1.00 70.43 O ATOM 579 CB ARG A 62 13.748 -1.942 -4.441 1.00 43.54 C ATOM 580 CG ARG A 62 14.145 -3.319 -3.938 1.00 24.42 C ATOM 581 CD ARG A 62 14.754 -4.163 -5.047 1.00 5.14 C ATOM 582 NE ARG A 62 14.466 -5.584 -4.872 1.00 50.50 N ATOM 583 CZ ARG A 62 14.650 -6.488 -5.825 1.00 51.32 C ATOM 584 NH1 ARG A 62 15.134 -6.133 -7.008 1.00 51.40 N1+ ATOM 585 NH2 ARG A 62 14.361 -7.765 -5.599 1.00 72.14 N ATOM 0 H ARG A 62 13.299 0.430 -4.910 1.00 64.44 H new ATOM 0 HA ARG A 62 14.734 -0.844 -2.878 1.00 13.21 H new ATOM 0 HB2 ARG A 62 12.734 -1.720 -4.107 1.00 43.54 H new ATOM 0 HB3 ARG A 62 13.730 -1.952 -5.531 1.00 43.54 H new ATOM 0 HG2 ARG A 62 14.861 -3.217 -3.122 1.00 24.42 H new ATOM 0 HG3 ARG A 62 13.269 -3.826 -3.533 1.00 24.42 H new ATOM 0 HD2 ARG A 62 14.367 -3.830 -6.010 1.00 5.14 H new ATOM 0 HD3 ARG A 62 15.833 -4.011 -5.067 1.00 5.14 H new ATOM 0 HE ARG A 62 14.105 -5.897 -3.971 1.00 50.50 H new ATOM 0 HH11 ARG A 62 15.368 -5.157 -7.191 1.00 51.40 H new ATOM 0 HH12 ARG A 62 15.272 -6.836 -7.734 1.00 51.40 H new ATOM 0 HH21 ARG A 62 13.997 -8.052 -4.691 1.00 72.14 H new ATOM 0 HH22 ARG A 62 14.504 -8.458 -6.334 1.00 72.14 H new ATOM 599 N ALA A 63 16.246 -0.907 -5.825 1.00 54.23 N ATOM 600 CA ALA A 63 17.538 -1.101 -6.469 1.00 63.21 C ATOM 601 C ALA A 63 18.591 -0.173 -5.876 1.00 43.11 C ATOM 602 O ALA A 63 19.677 -0.617 -5.509 1.00 62.14 O ATOM 603 CB ALA A 63 17.414 -0.874 -7.967 1.00 24.33 C ATOM 0 H ALA A 63 15.492 -0.651 -6.462 1.00 54.23 H new ATOM 0 HA ALA A 63 17.858 -2.128 -6.292 1.00 63.21 H new ATOM 0 HB1 ALA A 63 18.385 -1.021 -8.439 1.00 24.33 H new ATOM 0 HB2 ALA A 63 16.697 -1.581 -8.384 1.00 24.33 H new ATOM 0 HB3 ALA A 63 17.071 0.144 -8.154 1.00 24.33 H new ATOM 609 N GLU A 64 18.262 1.113 -5.783 1.00 30.11 N ATOM 610 CA GLU A 64 19.182 2.101 -5.234 1.00 52.22 C ATOM 611 C GLU A 64 19.683 1.672 -3.859 1.00 50.03 C ATOM 612 O GLU A 64 20.886 1.673 -3.603 1.00 64.44 O ATOM 613 CB GLU A 64 18.497 3.465 -5.138 1.00 72.34 C ATOM 614 CG GLU A 64 19.395 4.552 -4.570 1.00 73.40 C ATOM 615 CD GLU A 64 18.869 5.945 -4.860 1.00 14.43 C ATOM 616 OE1 GLU A 64 18.484 6.210 -6.021 1.00 30.12 O1- ATOM 617 OE2 GLU A 64 18.842 6.769 -3.915 1.00 32.32 O ATOM 0 H GLU A 64 17.364 1.494 -6.081 1.00 30.11 H new ATOM 0 HA GLU A 64 20.038 2.178 -5.904 1.00 52.22 H new ATOM 0 HB2 GLU A 64 18.159 3.764 -6.130 1.00 72.34 H new ATOM 0 HB3 GLU A 64 17.609 3.374 -4.513 1.00 72.34 H new ATOM 0 HG2 GLU A 64 19.486 4.418 -3.492 1.00 73.40 H new ATOM 0 HG3 GLU A 64 20.396 4.449 -4.990 1.00 73.40 H new ATOM 624 N ALA A 65 18.755 1.297 -2.984 1.00 43.20 N ATOM 625 CA ALA A 65 19.105 0.863 -1.637 1.00 14.24 C ATOM 626 C ALA A 65 19.885 -0.447 -1.672 1.00 4.35 C ATOM 627 O ALA A 65 20.716 -0.705 -0.804 1.00 30.32 O ATOM 628 CB ALA A 65 17.847 0.707 -0.794 1.00 4.44 C ATOM 0 H ALA A 65 17.755 1.285 -3.184 1.00 43.20 H new ATOM 0 HA ALA A 65 19.742 1.624 -1.186 1.00 14.24 H new ATOM 0 HB1 ALA A 65 18.120 0.382 0.210 1.00 4.44 H new ATOM 0 HB2 ALA A 65 17.326 1.663 -0.737 1.00 4.44 H new ATOM 0 HB3 ALA A 65 17.193 -0.036 -1.250 1.00 4.44 H new ATOM 634 N ALA A 66 19.610 -1.276 -2.673 1.00 10.02 N ATOM 635 CA ALA A 66 20.292 -2.555 -2.817 1.00 34.31 C ATOM 636 C ALA A 66 21.708 -2.368 -3.350 1.00 41.43 C ATOM 637 O ALA A 66 22.573 -3.215 -3.134 1.00 71.34 O ATOM 638 CB ALA A 66 19.497 -3.473 -3.737 1.00 70.22 C ATOM 0 H ALA A 66 18.918 -1.084 -3.397 1.00 10.02 H new ATOM 0 HA ALA A 66 20.363 -3.014 -1.831 1.00 34.31 H new ATOM 0 HB1 ALA A 66 20.016 -4.426 -3.837 1.00 70.22 H new ATOM 0 HB2 ALA A 66 18.506 -3.642 -3.315 1.00 70.22 H new ATOM 0 HB3 ALA A 66 19.399 -3.008 -4.718 1.00 70.22 H new ATOM 644 N ALA A 67 21.933 -1.262 -4.052 1.00 54.14 N ATOM 645 CA ALA A 67 23.245 -0.963 -4.614 1.00 30.22 C ATOM 646 C ALA A 67 24.051 -0.064 -3.682 1.00 73.21 C ATOM 647 O ALA A 67 24.954 0.650 -4.121 1.00 30.44 O ATOM 648 CB ALA A 67 23.092 -0.315 -5.980 1.00 62.24 C ATOM 0 H ALA A 67 21.222 -0.557 -4.245 1.00 54.14 H new ATOM 0 HA ALA A 67 23.790 -1.900 -4.727 1.00 30.22 H new ATOM 0 HB1 ALA A 67 24.077 -0.096 -6.391 1.00 62.24 H new ATOM 0 HB2 ALA A 67 22.563 -0.995 -6.648 1.00 62.24 H new ATOM 0 HB3 ALA A 67 22.525 0.611 -5.882 1.00 62.24 H new ATOM 654 N ASP A 68 23.725 -0.109 -2.395 1.00 12.15 N ATOM 655 CA ASP A 68 24.416 0.704 -1.404 1.00 2.43 C ATOM 656 C ASP A 68 25.640 -0.026 -0.865 1.00 21.12 C ATOM 657 O ASP A 68 25.754 -1.246 -0.965 1.00 63.12 O ATOM 658 CB ASP A 68 23.470 1.060 -0.255 1.00 13.12 C ATOM 659 CG ASP A 68 22.822 2.423 -0.432 1.00 50.12 C ATOM 660 OD1 ASP A 68 22.609 2.830 -1.595 1.00 50.03 O ATOM 661 OD2 ASP A 68 22.539 3.092 0.594 1.00 31.55 O1- ATOM 0 H ASP A 68 22.986 -0.700 -2.015 1.00 12.15 H new ATOM 0 HA ASP A 68 24.746 1.623 -1.888 1.00 2.43 H new ATOM 0 HB2 ASP A 68 22.693 0.299 -0.180 1.00 13.12 H new ATOM 0 HB3 ASP A 68 24.023 1.044 0.684 1.00 13.12 H new ATOM 666 N PRO A 69 26.569 0.729 -0.262 1.00 32.32 N ATOM 667 CA PRO A 69 27.797 0.172 0.309 1.00 41.11 C ATOM 668 C PRO A 69 27.531 -0.661 1.556 1.00 1.31 C ATOM 669 O PRO A 69 28.199 -1.664 1.800 1.00 34.11 O ATOM 670 CB PRO A 69 28.621 1.410 0.664 1.00 65.42 C ATOM 671 CG PRO A 69 27.611 2.492 0.862 1.00 11.24 C ATOM 672 CD PRO A 69 26.489 2.187 -0.093 1.00 24.33 C ATOM 0 HA PRO A 69 28.296 -0.504 -0.386 1.00 41.11 H new ATOM 0 HB2 PRO A 69 29.210 1.248 1.566 1.00 65.42 H new ATOM 0 HB3 PRO A 69 29.321 1.662 -0.133 1.00 65.42 H new ATOM 0 HG2 PRO A 69 27.254 2.510 1.892 1.00 11.24 H new ATOM 0 HG3 PRO A 69 28.043 3.472 0.658 1.00 11.24 H new ATOM 0 HD2 PRO A 69 25.524 2.492 0.311 1.00 24.33 H new ATOM 0 HD3 PRO A 69 26.616 2.709 -1.042 1.00 24.33 H new ATOM 680 N ALA A 70 26.553 -0.238 2.350 1.00 4.23 N ATOM 681 CA ALA A 70 26.194 -0.952 3.569 1.00 51.20 C ATOM 682 C ALA A 70 25.499 -2.269 3.254 1.00 3.35 C ATOM 683 O ALA A 70 25.703 -3.262 3.949 1.00 22.13 O ATOM 684 CB ALA A 70 25.333 -0.072 4.470 1.00 70.44 C ATOM 0 H ALA A 70 25.995 0.597 2.171 1.00 4.23 H new ATOM 0 HA ALA A 70 27.112 -1.191 4.106 1.00 51.20 H new ATOM 0 HB1 ALA A 70 25.074 -0.621 5.375 1.00 70.44 H new ATOM 0 HB2 ALA A 70 25.887 0.828 4.737 1.00 70.44 H new ATOM 0 HB3 ALA A 70 24.421 0.207 3.942 1.00 70.44 H new ATOM 690 N VAL A 71 24.684 -2.267 2.206 1.00 13.01 N ATOM 691 CA VAL A 71 23.958 -3.463 1.801 1.00 65.32 C ATOM 692 C VAL A 71 24.893 -4.476 1.152 1.00 22.51 C ATOM 693 O VAL A 71 24.862 -5.662 1.480 1.00 24.35 O ATOM 694 CB VAL A 71 22.822 -3.120 0.821 1.00 30.22 C ATOM 695 CG1 VAL A 71 22.094 -4.386 0.386 1.00 73.20 C ATOM 696 CG2 VAL A 71 21.853 -2.132 1.457 1.00 71.44 C ATOM 0 H VAL A 71 24.510 -1.450 1.621 1.00 13.01 H new ATOM 0 HA VAL A 71 23.528 -3.899 2.703 1.00 65.32 H new ATOM 0 HB VAL A 71 23.255 -2.654 -0.064 1.00 30.22 H new ATOM 0 HG11 VAL A 71 21.294 -4.126 -0.307 1.00 73.20 H new ATOM 0 HG12 VAL A 71 22.796 -5.058 -0.107 1.00 73.20 H new ATOM 0 HG13 VAL A 71 21.671 -4.881 1.260 1.00 73.20 H new ATOM 0 HG21 VAL A 71 21.055 -1.899 0.752 1.00 71.44 H new ATOM 0 HG22 VAL A 71 21.424 -2.571 2.358 1.00 71.44 H new ATOM 0 HG23 VAL A 71 22.385 -1.217 1.718 1.00 71.44 H new ATOM 706 N VAL A 72 25.724 -4.003 0.228 1.00 44.33 N ATOM 707 CA VAL A 72 26.668 -4.868 -0.471 1.00 23.25 C ATOM 708 C VAL A 72 27.710 -5.428 0.490 1.00 65.12 C ATOM 709 O VAL A 72 28.075 -6.600 0.410 1.00 14.32 O ATOM 710 CB VAL A 72 27.380 -4.116 -1.609 1.00 63.30 C ATOM 711 CG1 VAL A 72 26.383 -3.691 -2.679 1.00 61.20 C ATOM 712 CG2 VAL A 72 28.136 -2.911 -1.066 1.00 71.11 C ATOM 0 H VAL A 72 25.763 -3.024 -0.054 1.00 44.33 H new ATOM 0 HA VAL A 72 26.093 -5.690 -0.897 1.00 23.25 H new ATOM 0 HB VAL A 72 28.102 -4.792 -2.067 1.00 63.30 H new ATOM 0 HG11 VAL A 72 26.907 -3.161 -3.474 1.00 61.20 H new ATOM 0 HG12 VAL A 72 25.894 -4.573 -3.092 1.00 61.20 H new ATOM 0 HG13 VAL A 72 25.634 -3.034 -2.238 1.00 61.20 H new ATOM 0 HG21 VAL A 72 28.632 -2.393 -1.887 1.00 71.11 H new ATOM 0 HG22 VAL A 72 27.436 -2.232 -0.579 1.00 71.11 H new ATOM 0 HG23 VAL A 72 28.881 -3.244 -0.344 1.00 71.11 H new ATOM 722 N ALA A 73 28.180 -4.585 1.405 1.00 11.04 N ATOM 723 CA ALA A 73 29.180 -4.995 2.380 1.00 11.02 C ATOM 724 C ALA A 73 28.584 -5.978 3.379 1.00 70.50 C ATOM 725 O ALA A 73 29.144 -7.048 3.618 1.00 44.32 O ATOM 726 CB ALA A 73 29.751 -3.778 3.094 1.00 61.14 C ATOM 0 H ALA A 73 27.883 -3.613 1.490 1.00 11.04 H new ATOM 0 HA ALA A 73 29.992 -5.498 1.855 1.00 11.02 H new ATOM 0 HB1 ALA A 73 30.498 -4.099 3.820 1.00 61.14 H new ATOM 0 HB2 ALA A 73 30.216 -3.114 2.366 1.00 61.14 H new ATOM 0 HB3 ALA A 73 28.949 -3.248 3.608 1.00 61.14 H new ATOM 732 N ALA A 74 27.460 -5.600 3.980 1.00 72.32 N ATOM 733 CA ALA A 74 26.795 -6.448 4.961 1.00 45.32 C ATOM 734 C ALA A 74 26.471 -7.815 4.377 1.00 64.12 C ATOM 735 O ALA A 74 26.698 -8.840 5.018 1.00 25.51 O ATOM 736 CB ALA A 74 25.532 -5.771 5.469 1.00 2.04 C ATOM 0 H ALA A 74 26.991 -4.711 3.804 1.00 72.32 H new ATOM 0 HA ALA A 74 27.476 -6.597 5.799 1.00 45.32 H new ATOM 0 HB1 ALA A 74 25.044 -6.414 6.201 1.00 2.04 H new ATOM 0 HB2 ALA A 74 25.791 -4.821 5.936 1.00 2.04 H new ATOM 0 HB3 ALA A 74 24.854 -5.592 4.634 1.00 2.04 H new ATOM 742 N LYS A 75 25.943 -7.825 3.158 1.00 73.42 N ATOM 743 CA LYS A 75 25.589 -9.069 2.486 1.00 3.31 C ATOM 744 C LYS A 75 26.832 -9.905 2.209 1.00 1.03 C ATOM 745 O LYS A 75 26.885 -11.079 2.571 1.00 45.20 O ATOM 746 CB LYS A 75 24.856 -8.767 1.178 1.00 33.25 C ATOM 747 CG LYS A 75 24.247 -10.002 0.531 1.00 41.22 C ATOM 748 CD LYS A 75 22.820 -10.232 1.007 1.00 54.40 C ATOM 749 CE LYS A 75 22.313 -11.610 0.612 1.00 30.22 C ATOM 750 NZ LYS A 75 21.661 -12.314 1.749 1.00 14.25 N1+ ATOM 0 H LYS A 75 25.751 -6.984 2.614 1.00 73.42 H new ATOM 0 HA LYS A 75 24.930 -9.640 3.141 1.00 3.31 H new ATOM 0 HB2 LYS A 75 24.067 -8.040 1.371 1.00 33.25 H new ATOM 0 HB3 LYS A 75 25.552 -8.304 0.478 1.00 33.25 H new ATOM 0 HG2 LYS A 75 24.257 -9.889 -0.553 1.00 41.22 H new ATOM 0 HG3 LYS A 75 24.856 -10.875 0.766 1.00 41.22 H new ATOM 0 HD2 LYS A 75 22.776 -10.124 2.091 1.00 54.40 H new ATOM 0 HD3 LYS A 75 22.167 -9.469 0.584 1.00 54.40 H new ATOM 0 HE2 LYS A 75 21.603 -11.513 -0.209 1.00 30.22 H new ATOM 0 HE3 LYS A 75 23.145 -12.210 0.244 1.00 30.22 H new ATOM 0 HZ1 LYS A 75 21.331 -13.249 1.435 1.00 14.25 H new ATOM 0 HZ2 LYS A 75 22.345 -12.431 2.523 1.00 14.25 H new ATOM 0 HZ3 LYS A 75 20.851 -11.755 2.085 1.00 14.25 H new ATOM 764 N ALA A 76 27.821 -9.299 1.559 1.00 43.03 N ATOM 765 CA ALA A 76 29.061 -9.992 1.233 1.00 23.13 C ATOM 766 C ALA A 76 29.655 -10.665 2.466 1.00 2.34 C ATOM 767 O ALA A 76 30.126 -11.798 2.401 1.00 62.21 O ATOM 768 CB ALA A 76 30.061 -9.018 0.630 1.00 5.42 C ATOM 0 H ALA A 76 27.787 -8.328 1.248 1.00 43.03 H new ATOM 0 HA ALA A 76 28.835 -10.768 0.502 1.00 23.13 H new ATOM 0 HB1 ALA A 76 30.984 -9.546 0.390 1.00 5.42 H new ATOM 0 HB2 ALA A 76 29.644 -8.585 -0.279 1.00 5.42 H new ATOM 0 HB3 ALA A 76 30.273 -8.224 1.346 1.00 5.42 H new ATOM 774 N ALA A 77 29.627 -9.962 3.593 1.00 5.22 N ATOM 775 CA ALA A 77 30.155 -10.495 4.841 1.00 41.04 C ATOM 776 C ALA A 77 29.229 -11.557 5.420 1.00 52.21 C ATOM 777 O ALA A 77 29.685 -12.629 5.824 1.00 54.43 O ATOM 778 CB ALA A 77 30.363 -9.373 5.846 1.00 33.23 C ATOM 0 H ALA A 77 29.243 -9.020 3.667 1.00 5.22 H new ATOM 0 HA ALA A 77 31.116 -10.964 4.629 1.00 41.04 H new ATOM 0 HB1 ALA A 77 30.758 -9.785 6.775 1.00 33.23 H new ATOM 0 HB2 ALA A 77 31.069 -8.648 5.441 1.00 33.23 H new ATOM 0 HB3 ALA A 77 29.411 -8.880 6.044 1.00 33.23 H new ATOM 784 N LEU A 78 27.936 -11.259 5.458 1.00 25.55 N ATOM 785 CA LEU A 78 26.947 -12.193 5.987 1.00 41.44 C ATOM 786 C LEU A 78 26.973 -13.507 5.218 1.00 50.30 C ATOM 787 O LEU A 78 26.577 -14.546 5.741 1.00 34.42 O ATOM 788 CB LEU A 78 25.549 -11.574 5.921 1.00 11.01 C ATOM 789 CG LEU A 78 24.392 -12.501 6.298 1.00 50.30 C ATOM 790 CD1 LEU A 78 24.328 -12.696 7.805 1.00 45.32 C ATOM 791 CD2 LEU A 78 23.075 -11.940 5.778 1.00 52.22 C ATOM 0 H LEU A 78 27.546 -10.376 5.128 1.00 25.55 H new ATOM 0 HA LEU A 78 27.197 -12.400 7.027 1.00 41.44 H new ATOM 0 HB2 LEU A 78 25.525 -10.707 6.581 1.00 11.01 H new ATOM 0 HB3 LEU A 78 25.382 -11.208 4.908 1.00 11.01 H new ATOM 0 HG LEU A 78 24.565 -13.473 5.835 1.00 50.30 H new ATOM 0 HD11 LEU A 78 23.498 -13.358 8.051 1.00 45.32 H new ATOM 0 HD12 LEU A 78 25.261 -13.138 8.155 1.00 45.32 H new ATOM 0 HD13 LEU A 78 24.179 -11.732 8.291 1.00 45.32 H new ATOM 0 HD21 LEU A 78 22.260 -12.610 6.053 1.00 52.22 H new ATOM 0 HD22 LEU A 78 22.900 -10.957 6.215 1.00 52.22 H new ATOM 0 HD23 LEU A 78 23.121 -11.851 4.693 1.00 52.22 H new ATOM 803 N ASP A 79 27.442 -13.454 3.976 1.00 71.43 N ATOM 804 CA ASP A 79 27.532 -14.641 3.134 1.00 65.51 C ATOM 805 C ASP A 79 28.759 -15.475 3.487 1.00 70.23 C ATOM 806 O ASP A 79 29.012 -16.513 2.880 1.00 61.40 O ATOM 807 CB ASP A 79 27.572 -14.243 1.661 1.00 32.44 C ATOM 808 CG ASP A 79 27.074 -15.351 0.754 1.00 63.33 C ATOM 809 OD1 ASP A 79 27.891 -16.189 0.323 1.00 62.42 O1- ATOM 810 OD2 ASP A 79 25.860 -15.371 0.462 1.00 3.25 O ATOM 0 H ASP A 79 27.767 -12.597 3.529 1.00 71.43 H new ATOM 0 HA ASP A 79 26.646 -15.249 3.314 1.00 65.51 H new ATOM 0 HB2 ASP A 79 26.963 -13.352 1.511 1.00 32.44 H new ATOM 0 HB3 ASP A 79 28.593 -13.981 1.385 1.00 32.44 H new ATOM 815 N ALA A 80 29.518 -15.014 4.476 1.00 13.34 N ATOM 816 CA ALA A 80 30.728 -15.712 4.903 1.00 42.02 C ATOM 817 C ALA A 80 30.642 -16.084 6.383 1.00 63.31 C ATOM 818 O ALA A 80 31.291 -17.026 6.837 1.00 53.01 O ATOM 819 CB ALA A 80 31.973 -14.856 4.610 1.00 70.24 C ATOM 0 H ALA A 80 29.318 -14.161 4.997 1.00 13.34 H new ATOM 0 HA ALA A 80 30.817 -16.638 4.334 1.00 42.02 H new ATOM 0 HB1 ALA A 80 32.866 -15.390 4.934 1.00 70.24 H new ATOM 0 HB2 ALA A 80 32.036 -14.660 3.540 1.00 70.24 H new ATOM 0 HB3 ALA A 80 31.900 -13.911 5.149 1.00 70.24 H new ATOM 825 N VAL A 81 29.841 -15.336 7.136 1.00 14.45 N ATOM 826 CA VAL A 81 29.671 -15.580 8.564 1.00 72.40 C ATOM 827 C VAL A 81 28.250 -16.033 8.883 1.00 2.02 C ATOM 828 O VAL A 81 27.743 -15.802 9.979 1.00 64.53 O ATOM 829 CB VAL A 81 30.010 -14.325 9.381 1.00 43.32 C ATOM 830 CG1 VAL A 81 31.496 -14.249 9.683 1.00 1.24 C ATOM 831 CG2 VAL A 81 29.527 -13.069 8.676 1.00 30.21 C ATOM 0 H VAL A 81 29.297 -14.551 6.778 1.00 14.45 H new ATOM 0 HA VAL A 81 30.361 -16.378 8.840 1.00 72.40 H new ATOM 0 HB VAL A 81 29.484 -14.396 10.333 1.00 43.32 H new ATOM 0 HG11 VAL A 81 31.704 -13.350 10.262 1.00 1.24 H new ATOM 0 HG12 VAL A 81 31.796 -15.127 10.255 1.00 1.24 H new ATOM 0 HG13 VAL A 81 32.056 -14.216 8.748 1.00 1.24 H new ATOM 0 HG21 VAL A 81 29.780 -12.195 9.276 1.00 30.21 H new ATOM 0 HG22 VAL A 81 30.008 -12.991 7.701 1.00 30.21 H new ATOM 0 HG23 VAL A 81 28.446 -13.118 8.544 1.00 30.21 H new ATOM 841 N GLU A 82 27.603 -16.666 7.911 1.00 43.21 N ATOM 842 CA GLU A 82 26.242 -17.155 8.091 1.00 72.13 C ATOM 843 C GLU A 82 26.219 -18.382 8.994 1.00 43.24 C ATOM 844 O GLU A 82 27.262 -18.933 9.344 1.00 11.24 O ATOM 845 CB GLU A 82 25.613 -17.487 6.739 1.00 24.44 C ATOM 846 CG GLU A 82 26.130 -18.773 6.113 1.00 22.33 C ATOM 847 CD GLU A 82 25.066 -19.850 6.022 1.00 43.41 C ATOM 848 OE1 GLU A 82 23.901 -19.511 5.722 1.00 32.52 O ATOM 849 OE2 GLU A 82 25.407 -21.030 6.248 1.00 71.43 O1- ATOM 0 H GLU A 82 28.000 -16.852 6.990 1.00 43.21 H new ATOM 0 HA GLU A 82 25.660 -16.366 8.568 1.00 72.13 H new ATOM 0 HB2 GLU A 82 24.533 -17.564 6.862 1.00 24.44 H new ATOM 0 HB3 GLU A 82 25.797 -16.661 6.052 1.00 24.44 H new ATOM 0 HG2 GLU A 82 26.510 -18.559 5.114 1.00 22.33 H new ATOM 0 HG3 GLU A 82 26.969 -19.146 6.700 1.00 22.33 H new ATOM 856 N GLY A 83 25.017 -18.806 9.369 1.00 64.14 N ATOM 857 CA GLY A 83 24.880 -19.972 10.224 1.00 4.11 C ATOM 858 C GLY A 83 24.935 -19.614 11.698 1.00 12.13 C ATOM 859 O GLY A 83 24.747 -20.471 12.558 1.00 14.05 O ATOM 0 H GLY A 83 24.138 -18.366 9.098 1.00 64.14 H new ATOM 0 HA2 GLY A 83 23.934 -20.469 10.008 1.00 4.11 H new ATOM 0 HA3 GLY A 83 25.674 -20.683 9.995 1.00 4.11 H new ATOM 863 N GLY A 84 25.180 -18.340 11.988 1.00 21.14 N ATOM 864 CA GLY A 84 25.251 -17.898 13.366 1.00 54.42 C ATOM 865 C GLY A 84 26.680 -17.719 13.839 1.00 32.43 C ATOM 866 O GLY A 84 26.948 -17.794 15.036 1.00 64.24 O ATOM 0 H GLY A 84 25.330 -17.608 11.294 1.00 21.14 H new ATOM 0 HA2 GLY A 84 24.715 -16.955 13.471 1.00 54.42 H new ATOM 0 HA3 GLY A 84 24.747 -18.624 14.005 1.00 54.42 H new ATOM 870 N SER A 85 27.594 -17.501 12.898 1.00 2.12 N ATOM 871 CA SER A 85 29.000 -17.316 13.226 1.00 2.33 C ATOM 872 C SER A 85 29.172 -16.248 14.304 1.00 1.12 C ATOM 873 O SER A 85 28.236 -15.520 14.634 1.00 22.11 O ATOM 874 CB SER A 85 29.788 -16.930 11.974 1.00 72.23 C ATOM 875 OG SER A 85 31.026 -17.617 11.924 1.00 5.11 O ATOM 0 H SER A 85 27.384 -17.448 11.901 1.00 2.12 H new ATOM 0 HA SER A 85 29.386 -18.259 13.613 1.00 2.33 H new ATOM 0 HB2 SER A 85 29.202 -17.163 11.085 1.00 72.23 H new ATOM 0 HB3 SER A 85 29.964 -15.854 11.967 1.00 72.23 H new ATOM 0 HG SER A 85 31.512 -17.356 11.114 1.00 5.11 H new ATOM 881 N HIS A 86 30.385 -16.147 14.837 1.00 3.41 N ATOM 882 CA HIS A 86 30.684 -15.162 15.872 1.00 31.32 C ATOM 883 C HIS A 86 30.461 -13.744 15.358 1.00 14.21 C ATOM 884 O HIS A 86 30.229 -12.822 16.138 1.00 43.11 O ATOM 885 CB HIS A 86 32.127 -15.322 16.352 1.00 22.42 C ATOM 886 CG HIS A 86 32.240 -16.024 17.672 1.00 74.53 C ATOM 887 ND1 HIS A 86 31.582 -17.201 17.960 1.00 45.10 N ATOM 888 CD2 HIS A 86 32.948 -15.700 18.782 1.00 50.20 C ATOM 889 CE1 HIS A 86 31.881 -17.570 19.197 1.00 45.21 C ATOM 890 NE2 HIS A 86 32.709 -16.680 19.721 1.00 74.13 N ATOM 0 H HIS A 86 31.176 -16.733 14.571 1.00 3.41 H new ATOM 0 HA HIS A 86 30.007 -15.334 16.709 1.00 31.32 H new ATOM 0 HB2 HIS A 86 32.692 -15.878 15.604 1.00 22.42 H new ATOM 0 HB3 HIS A 86 32.587 -14.337 16.432 1.00 22.42 H new ATOM 0 HD2 HIS A 86 33.582 -14.834 18.907 1.00 50.20 H new ATOM 0 HE1 HIS A 86 31.510 -18.453 19.696 1.00 45.21 H new ATOM 0 HE2 HIS A 86 33.104 -16.714 20.661 1.00 74.13 H new ATOM 898 N ASN A 87 30.531 -13.577 14.041 1.00 61.53 N ATOM 899 CA ASN A 87 30.336 -12.273 13.424 1.00 5.12 C ATOM 900 C ASN A 87 28.948 -12.165 12.802 1.00 10.05 C ATOM 901 O ASN A 87 28.555 -11.101 12.323 1.00 64.20 O ATOM 902 CB ASN A 87 31.400 -12.032 12.356 1.00 32.45 C ATOM 903 CG ASN A 87 32.621 -11.326 12.912 1.00 44.13 C ATOM 904 OD1 ASN A 87 33.596 -11.958 13.314 1.00 72.53 O ATOM 905 ND2 ASN A 87 32.581 -9.999 12.925 1.00 61.50 N ATOM 0 H ASN A 87 30.722 -14.331 13.381 1.00 61.53 H new ATOM 0 HA ASN A 87 30.426 -11.514 14.201 1.00 5.12 H new ATOM 0 HB2 ASN A 87 31.700 -12.986 11.923 1.00 32.45 H new ATOM 0 HB3 ASN A 87 30.974 -11.436 11.549 1.00 32.45 H new ATOM 0 HD21 ASN A 87 33.378 -9.468 13.277 1.00 61.50 H new ATOM 0 HD22 ASN A 87 31.754 -9.510 12.583 1.00 61.50 H new ATOM 912 N TYR A 88 28.207 -13.269 12.813 1.00 74.32 N ATOM 913 CA TYR A 88 26.862 -13.300 12.252 1.00 25.25 C ATOM 914 C TYR A 88 26.013 -12.164 12.812 1.00 54.22 C ATOM 915 O TYR A 88 25.297 -11.490 12.075 1.00 1.42 O ATOM 916 CB TYR A 88 26.192 -14.641 12.552 1.00 63.11 C ATOM 917 CG TYR A 88 24.724 -14.678 12.198 1.00 43.23 C ATOM 918 CD1 TYR A 88 24.311 -14.940 10.894 1.00 40.22 C ATOM 919 CD2 TYR A 88 23.752 -14.450 13.169 1.00 60.33 C ATOM 920 CE1 TYR A 88 22.968 -14.970 10.566 1.00 33.25 C ATOM 921 CE2 TYR A 88 22.407 -14.482 12.850 1.00 31.42 C ATOM 922 CZ TYR A 88 22.021 -14.740 11.549 1.00 54.40 C ATOM 923 OH TYR A 88 20.685 -14.753 11.234 1.00 73.53 O ATOM 0 H TYR A 88 28.518 -14.157 13.206 1.00 74.32 H new ATOM 0 HA TYR A 88 26.944 -13.174 11.172 1.00 25.25 H new ATOM 0 HB2 TYR A 88 26.709 -15.427 12.002 1.00 63.11 H new ATOM 0 HB3 TYR A 88 26.307 -14.866 13.612 1.00 63.11 H new ATOM 0 HD1 TYR A 88 25.050 -15.122 10.128 1.00 40.22 H new ATOM 0 HD2 TYR A 88 24.053 -14.245 14.186 1.00 60.33 H new ATOM 0 HE1 TYR A 88 22.660 -15.171 9.551 1.00 33.25 H new ATOM 0 HE2 TYR A 88 21.663 -14.306 13.613 1.00 31.42 H new ATOM 0 HH TYR A 88 20.157 -14.575 12.040 1.00 73.53 H new ATOM 933 N GLY A 89 26.099 -11.953 14.122 1.00 71.32 N ATOM 934 CA GLY A 89 25.333 -10.896 14.756 1.00 62.53 C ATOM 935 C GLY A 89 25.674 -9.524 14.204 1.00 63.51 C ATOM 936 O GLY A 89 24.796 -8.677 14.050 1.00 41.20 O ATOM 0 H GLY A 89 26.686 -12.496 14.756 1.00 71.32 H new ATOM 0 HA2 GLY A 89 24.269 -11.087 14.615 1.00 62.53 H new ATOM 0 HA3 GLY A 89 25.520 -10.909 15.830 1.00 62.53 H new ATOM 940 N GLU A 90 26.953 -9.300 13.916 1.00 23.52 N ATOM 941 CA GLU A 90 27.407 -8.024 13.379 1.00 62.14 C ATOM 942 C GLU A 90 26.886 -7.813 11.961 1.00 64.43 C ATOM 943 O GLU A 90 26.269 -6.789 11.667 1.00 31.35 O ATOM 944 CB GLU A 90 28.936 -7.956 13.389 1.00 41.33 C ATOM 945 CG GLU A 90 29.497 -7.070 14.492 1.00 41.11 C ATOM 946 CD GLU A 90 30.634 -7.733 15.249 1.00 32.55 C ATOM 947 OE1 GLU A 90 30.468 -8.914 15.643 1.00 45.21 O1- ATOM 948 OE2 GLU A 90 31.676 -7.072 15.448 1.00 53.03 O ATOM 0 H GLU A 90 27.694 -9.989 14.047 1.00 23.52 H new ATOM 0 HA GLU A 90 27.011 -7.231 14.014 1.00 62.14 H new ATOM 0 HB2 GLU A 90 29.336 -8.963 13.504 1.00 41.33 H new ATOM 0 HB3 GLU A 90 29.282 -7.584 12.424 1.00 41.33 H new ATOM 0 HG2 GLU A 90 29.851 -6.135 14.058 1.00 41.11 H new ATOM 0 HG3 GLU A 90 28.700 -6.816 15.190 1.00 41.11 H new ATOM 955 N VAL A 91 27.132 -8.789 11.093 1.00 74.21 N ATOM 956 CA VAL A 91 26.690 -8.711 9.706 1.00 21.23 C ATOM 957 C VAL A 91 25.169 -8.651 9.621 1.00 42.34 C ATOM 958 O VAL A 91 24.617 -7.968 8.761 1.00 44.10 O ATOM 959 CB VAL A 91 27.192 -9.913 8.888 1.00 24.34 C ATOM 960 CG1 VAL A 91 28.704 -9.871 8.749 1.00 64.33 C ATOM 961 CG2 VAL A 91 26.747 -11.220 9.528 1.00 54.40 C ATOM 0 H VAL A 91 27.636 -9.644 11.327 1.00 74.21 H new ATOM 0 HA VAL A 91 27.113 -7.797 9.288 1.00 21.23 H new ATOM 0 HB VAL A 91 26.756 -9.855 7.891 1.00 24.34 H new ATOM 0 HG11 VAL A 91 29.040 -10.729 8.167 1.00 64.33 H new ATOM 0 HG12 VAL A 91 28.997 -8.952 8.242 1.00 64.33 H new ATOM 0 HG13 VAL A 91 29.161 -9.902 9.738 1.00 64.33 H new ATOM 0 HG21 VAL A 91 27.112 -12.058 8.935 1.00 54.40 H new ATOM 0 HG22 VAL A 91 27.152 -11.287 10.538 1.00 54.40 H new ATOM 0 HG23 VAL A 91 25.658 -11.252 9.570 1.00 54.40 H new ATOM 971 N LYS A 92 24.497 -9.364 10.518 1.00 65.30 N ATOM 972 CA LYS A 92 23.040 -9.395 10.542 1.00 72.12 C ATOM 973 C LYS A 92 22.483 -8.030 10.922 1.00 3.02 C ATOM 974 O LYS A 92 21.654 -7.470 10.206 1.00 4.24 O ATOM 975 CB LYS A 92 22.551 -10.460 11.527 1.00 3.32 C ATOM 976 CG LYS A 92 21.057 -10.392 11.799 1.00 54.34 C ATOM 977 CD LYS A 92 20.256 -10.475 10.509 1.00 43.40 C ATOM 978 CE LYS A 92 18.994 -11.298 10.699 1.00 13.34 C ATOM 979 NZ LYS A 92 19.106 -12.637 10.062 1.00 33.21 N1+ ATOM 0 H LYS A 92 24.941 -9.930 11.241 1.00 65.30 H new ATOM 0 HA LYS A 92 22.682 -9.648 9.544 1.00 72.12 H new ATOM 0 HB2 LYS A 92 22.797 -11.447 11.135 1.00 3.32 H new ATOM 0 HB3 LYS A 92 23.089 -10.348 12.468 1.00 3.32 H new ATOM 0 HG2 LYS A 92 20.768 -11.208 12.462 1.00 54.34 H new ATOM 0 HG3 LYS A 92 20.821 -9.462 12.317 1.00 54.34 H new ATOM 0 HD2 LYS A 92 19.992 -9.471 10.176 1.00 43.40 H new ATOM 0 HD3 LYS A 92 20.869 -10.920 9.725 1.00 43.40 H new ATOM 0 HE2 LYS A 92 18.795 -11.418 11.764 1.00 13.34 H new ATOM 0 HE3 LYS A 92 18.144 -10.764 10.274 1.00 13.34 H new ATOM 0 HZ1 LYS A 92 18.162 -13.066 9.988 1.00 33.21 H new ATOM 0 HZ2 LYS A 92 19.516 -12.536 9.112 1.00 33.21 H new ATOM 0 HZ3 LYS A 92 19.719 -13.247 10.641 1.00 33.21 H new ATOM 993 N ALA A 93 22.936 -7.505 12.056 1.00 10.21 N ATOM 994 CA ALA A 93 22.475 -6.207 12.530 1.00 24.44 C ATOM 995 C ALA A 93 22.747 -5.120 11.497 1.00 30.52 C ATOM 996 O ALA A 93 21.889 -4.280 11.236 1.00 43.40 O ATOM 997 CB ALA A 93 23.150 -5.863 13.846 1.00 64.14 C ATOM 0 H ALA A 93 23.620 -7.958 12.662 1.00 10.21 H new ATOM 0 HA ALA A 93 21.398 -6.263 12.687 1.00 24.44 H new ATOM 0 HB1 ALA A 93 22.799 -4.891 14.192 1.00 64.14 H new ATOM 0 HB2 ALA A 93 22.907 -6.622 14.589 1.00 64.14 H new ATOM 0 HB3 ALA A 93 24.230 -5.829 13.703 1.00 64.14 H new ATOM 1003 N ALA A 94 23.943 -5.140 10.918 1.00 50.31 N ATOM 1004 CA ALA A 94 24.322 -4.157 9.910 1.00 1.15 C ATOM 1005 C ALA A 94 23.518 -4.348 8.629 1.00 22.52 C ATOM 1006 O ALA A 94 23.099 -3.374 8.007 1.00 10.02 O ATOM 1007 CB ALA A 94 25.812 -4.250 9.620 1.00 53.40 C ATOM 0 H ALA A 94 24.667 -5.827 11.130 1.00 50.31 H new ATOM 0 HA ALA A 94 24.100 -3.164 10.302 1.00 1.15 H new ATOM 0 HB1 ALA A 94 26.083 -3.511 8.866 1.00 53.40 H new ATOM 0 HB2 ALA A 94 26.373 -4.058 10.534 1.00 53.40 H new ATOM 0 HB3 ALA A 94 26.049 -5.248 9.252 1.00 53.40 H new ATOM 1013 N TYR A 95 23.307 -5.603 8.245 1.00 62.21 N ATOM 1014 CA TYR A 95 22.559 -5.921 7.036 1.00 13.22 C ATOM 1015 C TYR A 95 21.135 -5.386 7.127 1.00 12.01 C ATOM 1016 O TYR A 95 20.698 -4.633 6.257 1.00 10.22 O ATOM 1017 CB TYR A 95 22.538 -7.433 6.803 1.00 71.24 C ATOM 1018 CG TYR A 95 21.653 -7.858 5.655 1.00 10.05 C ATOM 1019 CD1 TYR A 95 21.985 -7.538 4.341 1.00 23.11 C ATOM 1020 CD2 TYR A 95 20.486 -8.578 5.886 1.00 4.24 C ATOM 1021 CE1 TYR A 95 21.174 -7.920 3.287 1.00 33.21 C ATOM 1022 CE2 TYR A 95 19.673 -8.971 4.837 1.00 32.13 C ATOM 1023 CZ TYR A 95 20.018 -8.637 3.539 1.00 2.11 C ATOM 1024 OH TYR A 95 19.215 -9.024 2.494 1.00 41.11 O ATOM 0 H TYR A 95 23.645 -6.418 8.756 1.00 62.21 H new ATOM 0 HA TYR A 95 23.056 -5.442 6.193 1.00 13.22 H new ATOM 0 HB2 TYR A 95 23.555 -7.777 6.613 1.00 71.24 H new ATOM 0 HB3 TYR A 95 22.199 -7.927 7.714 1.00 71.24 H new ATOM 0 HD1 TYR A 95 22.890 -6.983 4.141 1.00 23.11 H new ATOM 0 HD2 TYR A 95 20.210 -8.834 6.898 1.00 4.24 H new ATOM 0 HE1 TYR A 95 21.442 -7.660 2.274 1.00 33.21 H new ATOM 0 HE2 TYR A 95 18.773 -9.536 5.031 1.00 32.13 H new ATOM 0 HH TYR A 95 18.444 -9.520 2.840 1.00 41.11 H new ATOM 1034 N GLU A 96 20.426 -5.776 8.183 1.00 51.20 N ATOM 1035 CA GLU A 96 19.050 -5.339 8.382 1.00 73.10 C ATOM 1036 C GLU A 96 18.990 -3.827 8.577 1.00 1.05 C ATOM 1037 O GLU A 96 18.283 -3.126 7.855 1.00 33.44 O ATOM 1038 CB GLU A 96 18.441 -6.047 9.593 1.00 31.55 C ATOM 1039 CG GLU A 96 17.927 -7.444 9.281 1.00 45.04 C ATOM 1040 CD GLU A 96 16.546 -7.427 8.659 1.00 70.10 C ATOM 1041 OE1 GLU A 96 15.570 -7.161 9.393 1.00 33.24 O1- ATOM 1042 OE2 GLU A 96 16.454 -7.705 7.445 1.00 41.21 O ATOM 0 H GLU A 96 20.782 -6.393 8.913 1.00 51.20 H new ATOM 0 HA GLU A 96 18.475 -5.598 7.493 1.00 73.10 H new ATOM 0 HB2 GLU A 96 19.191 -6.112 10.382 1.00 31.55 H new ATOM 0 HB3 GLU A 96 17.620 -5.444 9.982 1.00 31.55 H new ATOM 0 HG2 GLU A 96 18.621 -7.940 8.603 1.00 45.04 H new ATOM 0 HG3 GLU A 96 17.902 -8.032 10.198 1.00 45.04 H new ATOM 1049 N ALA A 97 19.736 -3.327 9.557 1.00 25.34 N ATOM 1050 CA ALA A 97 19.759 -1.900 9.853 1.00 11.03 C ATOM 1051 C ALA A 97 19.998 -1.086 8.589 1.00 4.32 C ATOM 1052 O ALA A 97 19.269 -0.135 8.309 1.00 24.21 O ATOM 1053 CB ALA A 97 20.826 -1.595 10.893 1.00 5.03 C ATOM 0 H ALA A 97 20.334 -3.891 10.161 1.00 25.34 H new ATOM 0 HA ALA A 97 18.786 -1.619 10.256 1.00 11.03 H new ATOM 0 HB1 ALA A 97 20.832 -0.526 11.105 1.00 5.03 H new ATOM 0 HB2 ALA A 97 20.609 -2.145 11.809 1.00 5.03 H new ATOM 0 HB3 ALA A 97 21.802 -1.895 10.512 1.00 5.03 H new ATOM 1059 N ALA A 98 21.017 -1.469 7.827 1.00 62.43 N ATOM 1060 CA ALA A 98 21.348 -0.782 6.589 1.00 23.12 C ATOM 1061 C ALA A 98 20.266 -0.987 5.537 1.00 44.32 C ATOM 1062 O ALA A 98 20.008 -0.099 4.726 1.00 44.23 O ATOM 1063 CB ALA A 98 22.695 -1.257 6.067 1.00 30.43 C ATOM 0 H ALA A 98 21.629 -2.255 8.048 1.00 62.43 H new ATOM 0 HA ALA A 98 21.409 0.285 6.801 1.00 23.12 H new ATOM 0 HB1 ALA A 98 22.931 -0.735 5.140 1.00 30.43 H new ATOM 0 HB2 ALA A 98 23.467 -1.047 6.808 1.00 30.43 H new ATOM 0 HB3 ALA A 98 22.655 -2.330 5.879 1.00 30.43 H new ATOM 1069 N PHE A 99 19.628 -2.151 5.562 1.00 45.03 N ATOM 1070 CA PHE A 99 18.574 -2.470 4.609 1.00 71.50 C ATOM 1071 C PHE A 99 17.434 -1.465 4.710 1.00 14.43 C ATOM 1072 O PHE A 99 17.102 -0.788 3.739 1.00 5.42 O ATOM 1073 CB PHE A 99 18.047 -3.886 4.857 1.00 11.43 C ATOM 1074 CG PHE A 99 17.045 -4.340 3.835 1.00 34.33 C ATOM 1075 CD1 PHE A 99 17.289 -4.163 2.477 1.00 13.43 C ATOM 1076 CD2 PHE A 99 15.856 -4.936 4.229 1.00 1.51 C ATOM 1077 CE1 PHE A 99 16.371 -4.590 1.533 1.00 22.13 C ATOM 1078 CE2 PHE A 99 14.931 -5.354 3.284 1.00 64.23 C ATOM 1079 CZ PHE A 99 15.187 -5.180 1.936 1.00 65.30 C ATOM 0 H PHE A 99 19.824 -2.892 6.235 1.00 45.03 H new ATOM 0 HA PHE A 99 18.994 -2.418 3.604 1.00 71.50 H new ATOM 0 HB2 PHE A 99 18.886 -4.581 4.865 1.00 11.43 H new ATOM 0 HB3 PHE A 99 17.590 -3.927 5.846 1.00 11.43 H new ATOM 0 HD1 PHE A 99 18.204 -3.688 2.156 1.00 13.43 H new ATOM 0 HD2 PHE A 99 15.649 -5.076 5.280 1.00 1.51 H new ATOM 0 HE1 PHE A 99 16.580 -4.462 0.481 1.00 22.13 H new ATOM 0 HE2 PHE A 99 14.008 -5.817 3.602 1.00 64.23 H new ATOM 0 HZ PHE A 99 14.465 -5.504 1.201 1.00 65.30 H new ATOM 1089 N ASN A 100 16.831 -1.376 5.890 1.00 61.44 N ATOM 1090 CA ASN A 100 15.721 -0.461 6.114 1.00 5.12 C ATOM 1091 C ASN A 100 16.194 0.987 6.061 1.00 31.45 C ATOM 1092 O ASN A 100 15.494 1.855 5.545 1.00 14.04 O ATOM 1093 CB ASN A 100 15.072 -0.742 7.468 1.00 5.05 C ATOM 1094 CG ASN A 100 15.105 -2.211 7.834 1.00 52.01 C ATOM 1095 OD1 ASN A 100 14.490 -3.044 7.173 1.00 73.50 O ATOM 1096 ND2 ASN A 100 15.828 -2.533 8.902 1.00 34.43 N ATOM 0 H ASN A 100 17.094 -1.928 6.707 1.00 61.44 H new ATOM 0 HA ASN A 100 14.987 -0.617 5.323 1.00 5.12 H new ATOM 0 HB2 ASN A 100 15.585 -0.167 8.239 1.00 5.05 H new ATOM 0 HB3 ASN A 100 14.038 -0.399 7.450 1.00 5.05 H new ATOM 0 HD21 ASN A 100 15.888 -3.506 9.203 1.00 34.43 H new ATOM 0 HD22 ASN A 100 16.322 -1.807 9.421 1.00 34.43 H new ATOM 1103 N ASN A 101 17.388 1.238 6.589 1.00 22.51 N ATOM 1104 CA ASN A 101 17.955 2.580 6.600 1.00 14.25 C ATOM 1105 C ASN A 101 18.080 3.125 5.180 1.00 24.55 C ATOM 1106 O ASN A 101 17.659 4.244 4.900 1.00 41.11 O ATOM 1107 CB ASN A 101 19.324 2.571 7.280 1.00 30.43 C ATOM 1108 CG ASN A 101 20.152 3.789 6.928 1.00 45.34 C ATOM 1109 OD1 ASN A 101 20.133 4.798 7.630 1.00 25.21 O ATOM 1110 ND2 ASN A 101 20.905 3.700 5.832 1.00 31.34 N ATOM 0 H ASN A 101 17.982 0.527 7.016 1.00 22.51 H new ATOM 0 HA ASN A 101 17.284 3.230 7.162 1.00 14.25 H new ATOM 0 HB2 ASN A 101 19.189 2.527 8.361 1.00 30.43 H new ATOM 0 HB3 ASN A 101 19.865 1.671 6.989 1.00 30.43 H new ATOM 0 HD21 ASN A 101 21.492 4.486 5.551 1.00 31.34 H new ATOM 0 HD22 ASN A 101 20.895 2.846 5.274 1.00 31.34 H new ATOM 1117 N ALA A 102 18.660 2.325 4.290 1.00 53.34 N ATOM 1118 CA ALA A 102 18.839 2.728 2.900 1.00 45.14 C ATOM 1119 C ALA A 102 17.498 2.826 2.184 1.00 4.03 C ATOM 1120 O ALA A 102 17.253 3.772 1.438 1.00 72.33 O ATOM 1121 CB ALA A 102 19.750 1.746 2.180 1.00 44.44 C ATOM 0 H ALA A 102 19.014 1.393 4.507 1.00 53.34 H new ATOM 0 HA ALA A 102 19.303 3.714 2.889 1.00 45.14 H new ATOM 0 HB1 ALA A 102 19.875 2.059 1.143 1.00 44.44 H new ATOM 0 HB2 ALA A 102 20.722 1.724 2.672 1.00 44.44 H new ATOM 0 HB3 ALA A 102 19.306 0.751 2.208 1.00 44.44 H new ATOM 1127 N PHE A 103 16.626 1.853 2.422 1.00 4.12 N ATOM 1128 CA PHE A 103 15.311 1.833 1.792 1.00 41.31 C ATOM 1129 C PHE A 103 14.510 3.073 2.175 1.00 10.31 C ATOM 1130 O PHE A 103 13.991 3.782 1.314 1.00 3.41 O ATOM 1131 CB PHE A 103 14.550 0.570 2.200 1.00 4.43 C ATOM 1132 CG PHE A 103 13.723 -0.014 1.091 1.00 65.02 C ATOM 1133 CD1 PHE A 103 12.930 0.800 0.297 1.00 70.24 C ATOM 1134 CD2 PHE A 103 13.743 -1.379 0.838 1.00 33.01 C ATOM 1135 CE1 PHE A 103 12.172 0.261 -0.728 1.00 74.14 C ATOM 1136 CE2 PHE A 103 12.984 -1.920 -0.186 1.00 11.23 C ATOM 1137 CZ PHE A 103 12.192 -1.101 -0.968 1.00 5.55 C ATOM 0 H PHE A 103 16.806 1.067 3.047 1.00 4.12 H new ATOM 0 HA PHE A 103 15.449 1.832 0.711 1.00 41.31 H new ATOM 0 HB2 PHE A 103 15.263 -0.179 2.544 1.00 4.43 H new ATOM 0 HB3 PHE A 103 13.900 0.803 3.043 1.00 4.43 H new ATOM 0 HD1 PHE A 103 12.903 1.864 0.480 1.00 70.24 H new ATOM 0 HD2 PHE A 103 14.357 -2.026 1.447 1.00 33.01 H new ATOM 0 HE1 PHE A 103 11.562 0.907 -1.343 1.00 74.14 H new ATOM 0 HE2 PHE A 103 13.011 -2.983 -0.374 1.00 11.23 H new ATOM 0 HZ PHE A 103 11.592 -1.522 -1.762 1.00 5.55 H new ATOM 1147 N ASN A 104 14.401 3.323 3.476 1.00 25.42 N ATOM 1148 CA ASN A 104 13.660 4.472 3.979 1.00 21.34 C ATOM 1149 C ASN A 104 14.334 5.773 3.560 1.00 41.40 C ATOM 1150 O ASN A 104 13.662 6.759 3.261 1.00 41.44 O ATOM 1151 CB ASN A 104 13.548 4.411 5.504 1.00 11.14 C ATOM 1152 CG ASN A 104 12.139 4.681 5.991 1.00 14.43 C ATOM 1153 OD1 ASN A 104 11.521 3.832 6.630 1.00 5.35 O ATOM 1154 ND2 ASN A 104 11.619 5.861 5.671 1.00 44.53 N ATOM 0 H ASN A 104 14.819 2.742 4.203 1.00 25.42 H new ATOM 0 HA ASN A 104 12.659 4.443 3.550 1.00 21.34 H new ATOM 0 HB2 ASN A 104 13.867 3.428 5.850 1.00 11.14 H new ATOM 0 HB3 ASN A 104 14.228 5.140 5.945 1.00 11.14 H new ATOM 0 HD21 ASN A 104 10.668 6.094 5.957 1.00 44.53 H new ATOM 0 HD22 ASN A 104 12.171 6.534 5.139 1.00 44.53 H new ATOM 1161 N ALA A 105 15.661 5.772 3.534 1.00 62.54 N ATOM 1162 CA ALA A 105 16.422 6.952 3.148 1.00 43.11 C ATOM 1163 C ALA A 105 16.208 7.289 1.678 1.00 73.24 C ATOM 1164 O ALA A 105 15.971 8.445 1.327 1.00 71.41 O ATOM 1165 CB ALA A 105 17.900 6.736 3.436 1.00 61.22 C ATOM 0 H ALA A 105 16.234 4.964 3.777 1.00 62.54 H new ATOM 0 HA ALA A 105 16.066 7.796 3.738 1.00 43.11 H new ATOM 0 HB1 ALA A 105 18.461 7.624 3.144 1.00 61.22 H new ATOM 0 HB2 ALA A 105 18.040 6.552 4.501 1.00 61.22 H new ATOM 0 HB3 ALA A 105 18.259 5.877 2.869 1.00 61.22 H new ATOM 1171 N VAL A 106 16.287 6.270 0.826 1.00 12.25 N ATOM 1172 CA VAL A 106 16.097 6.451 -0.606 1.00 73.54 C ATOM 1173 C VAL A 106 14.687 6.915 -0.923 1.00 3.45 C ATOM 1174 O VAL A 106 14.485 7.883 -1.659 1.00 23.31 O ATOM 1175 CB VAL A 106 16.405 5.160 -1.384 1.00 30.55 C ATOM 1176 CG1 VAL A 106 16.034 5.322 -2.850 1.00 31.21 C ATOM 1177 CG2 VAL A 106 17.868 4.772 -1.240 1.00 31.51 C ATOM 0 H VAL A 106 16.482 5.309 1.106 1.00 12.25 H new ATOM 0 HA VAL A 106 16.799 7.223 -0.922 1.00 73.54 H new ATOM 0 HB VAL A 106 15.802 4.356 -0.961 1.00 30.55 H new ATOM 0 HG11 VAL A 106 16.258 4.400 -3.386 1.00 31.21 H new ATOM 0 HG12 VAL A 106 14.970 5.541 -2.934 1.00 31.21 H new ATOM 0 HG13 VAL A 106 16.608 6.142 -3.282 1.00 31.21 H new ATOM 0 HG21 VAL A 106 18.058 3.856 -1.800 1.00 31.51 H new ATOM 0 HG22 VAL A 106 18.497 5.573 -1.630 1.00 31.51 H new ATOM 0 HG23 VAL A 106 18.099 4.609 -0.187 1.00 31.51 H new ATOM 1187 N ARG A 107 13.708 6.222 -0.352 1.00 3.52 N ATOM 1188 CA ARG A 107 12.307 6.555 -0.577 1.00 51.44 C ATOM 1189 C ARG A 107 11.990 7.939 -0.025 1.00 10.45 C ATOM 1190 O ARG A 107 11.139 8.645 -0.563 1.00 1.24 O ATOM 1191 CB ARG A 107 11.405 5.505 0.073 1.00 1.21 C ATOM 1192 CG ARG A 107 11.183 5.727 1.559 1.00 52.54 C ATOM 1193 CD ARG A 107 10.237 4.693 2.144 1.00 50.42 C ATOM 1194 NE ARG A 107 10.872 3.384 2.276 1.00 22.12 N ATOM 1195 CZ ARG A 107 10.430 2.433 3.091 1.00 11.11 C ATOM 1196 NH1 ARG A 107 9.356 2.645 3.839 1.00 71.01 N1+ ATOM 1197 NH2 ARG A 107 11.060 1.267 3.156 1.00 50.10 N ATOM 0 H ARG A 107 13.859 5.427 0.269 1.00 3.52 H new ATOM 0 HA ARG A 107 12.121 6.562 -1.651 1.00 51.44 H new ATOM 0 HB2 ARG A 107 10.440 5.504 -0.433 1.00 1.21 H new ATOM 0 HB3 ARG A 107 11.844 4.519 -0.076 1.00 1.21 H new ATOM 0 HG2 ARG A 107 12.139 5.683 2.081 1.00 52.54 H new ATOM 0 HG3 ARG A 107 10.777 6.725 1.722 1.00 52.54 H new ATOM 0 HD2 ARG A 107 9.892 5.029 3.122 1.00 50.42 H new ATOM 0 HD3 ARG A 107 9.356 4.606 1.508 1.00 50.42 H new ATOM 0 HE ARG A 107 11.699 3.190 1.712 1.00 22.12 H new ATOM 0 HH11 ARG A 107 8.868 3.539 3.789 1.00 71.01 H new ATOM 0 HH12 ARG A 107 9.018 1.914 4.464 1.00 71.01 H new ATOM 0 HH21 ARG A 107 11.885 1.100 2.580 1.00 50.10 H new ATOM 0 HH22 ARG A 107 10.719 0.538 3.782 1.00 50.10 H new ATOM 1211 N ASN A 108 12.671 8.317 1.053 1.00 63.32 N ATOM 1212 CA ASN A 108 12.454 9.611 1.685 1.00 3.40 C ATOM 1213 C ASN A 108 12.966 10.735 0.794 1.00 51.32 C ATOM 1214 O ASN A 108 12.277 11.731 0.580 1.00 31.23 O ATOM 1215 CB ASN A 108 13.155 9.665 3.044 1.00 64.45 C ATOM 1216 CG ASN A 108 12.230 9.290 4.184 1.00 5.31 C ATOM 1217 OD1 ASN A 108 11.459 8.227 4.003 1.00 1.44 O flip ATOM 1218 ND2 ASN A 108 12.197 9.954 5.217 1.00 70.40 N flip ATOM 0 H ASN A 108 13.380 7.742 1.507 1.00 63.32 H new ATOM 0 HA ASN A 108 11.382 9.742 1.834 1.00 3.40 H new ATOM 0 HB2 ASN A 108 14.010 8.990 3.036 1.00 64.45 H new ATOM 0 HB3 ASN A 108 13.544 10.670 3.210 1.00 64.45 H new ATOM 0 HD21 ASN A 108 12.805 10.766 5.321 1.00 70.40 H new ATOM 0 HD22 ASN A 108 11.561 9.693 5.971 1.00 70.40 H new ATOM 1225 N LYS A 109 14.180 10.575 0.275 1.00 13.33 N ATOM 1226 CA LYS A 109 14.780 11.580 -0.596 1.00 32.22 C ATOM 1227 C LYS A 109 13.994 11.712 -1.896 1.00 11.10 C ATOM 1228 O LYS A 109 13.744 12.822 -2.369 1.00 24.00 O ATOM 1229 CB LYS A 109 16.233 11.208 -0.902 1.00 22.32 C ATOM 1230 CG LYS A 109 16.965 12.260 -1.721 1.00 72.53 C ATOM 1231 CD LYS A 109 18.331 12.574 -1.128 1.00 43.32 C ATOM 1232 CE LYS A 109 18.993 13.739 -1.849 1.00 62.32 C ATOM 1233 NZ LYS A 109 20.475 13.687 -1.732 1.00 21.20 N1+ ATOM 0 H LYS A 109 14.768 9.758 0.443 1.00 13.33 H new ATOM 0 HA LYS A 109 14.754 12.539 -0.079 1.00 32.22 H new ATOM 0 HB2 LYS A 109 16.766 11.053 0.036 1.00 22.32 H new ATOM 0 HB3 LYS A 109 16.252 10.260 -1.440 1.00 22.32 H new ATOM 0 HG2 LYS A 109 17.084 11.908 -2.746 1.00 72.53 H new ATOM 0 HG3 LYS A 109 16.367 13.171 -1.764 1.00 72.53 H new ATOM 0 HD2 LYS A 109 18.224 12.812 -0.070 1.00 43.32 H new ATOM 0 HD3 LYS A 109 18.969 11.693 -1.194 1.00 43.32 H new ATOM 0 HE2 LYS A 109 18.710 13.724 -2.902 1.00 62.32 H new ATOM 0 HE3 LYS A 109 18.628 14.679 -1.434 1.00 62.32 H new ATOM 0 HZ1 LYS A 109 20.892 14.496 -2.235 1.00 21.20 H new ATOM 0 HZ2 LYS A 109 20.746 13.727 -0.729 1.00 21.20 H new ATOM 0 HZ3 LYS A 109 20.825 12.802 -2.150 1.00 21.20 H new ATOM 1247 N TYR A 110 13.607 10.577 -2.470 1.00 62.32 N ATOM 1248 CA TYR A 110 12.854 10.567 -3.717 1.00 34.44 C ATOM 1249 C TYR A 110 11.511 11.271 -3.541 1.00 54.32 C ATOM 1250 O TYR A 110 11.208 12.240 -4.247 1.00 64.24 O ATOM 1251 CB TYR A 110 12.631 9.129 -4.188 1.00 32.14 C ATOM 1252 CG TYR A 110 13.591 8.691 -5.269 1.00 23.40 C ATOM 1253 CD1 TYR A 110 14.961 8.644 -5.028 1.00 54.42 C ATOM 1254 CD2 TYR A 110 13.125 8.325 -6.530 1.00 13.10 C ATOM 1255 CE1 TYR A 110 15.845 8.246 -6.016 1.00 33.31 C ATOM 1256 CE2 TYR A 110 13.998 7.927 -7.523 1.00 21.01 C ATOM 1257 CZ TYR A 110 15.360 7.883 -7.261 1.00 63.01 C ATOM 1258 OH TYR A 110 16.237 7.497 -8.247 1.00 41.45 O ATOM 0 H TYR A 110 13.804 9.651 -2.090 1.00 62.32 H new ATOM 0 HA TYR A 110 13.432 11.103 -4.470 1.00 34.44 H new ATOM 0 HB2 TYR A 110 12.726 8.457 -3.335 1.00 32.14 H new ATOM 0 HB3 TYR A 110 11.611 9.031 -4.558 1.00 32.14 H new ATOM 0 HD1 TYR A 110 15.340 8.922 -4.056 1.00 54.42 H new ATOM 0 HD2 TYR A 110 12.065 8.353 -6.734 1.00 13.10 H new ATOM 0 HE1 TYR A 110 16.906 8.219 -5.817 1.00 33.31 H new ATOM 0 HE2 TYR A 110 13.623 7.652 -8.498 1.00 21.01 H new ATOM 0 HH TYR A 110 15.763 7.443 -9.103 1.00 41.45 H new ATOM 1268 N VAL A 111 10.718 10.800 -2.584 1.00 43.45 N ATOM 1269 CA VAL A 111 9.412 11.390 -2.321 1.00 25.01 C ATOM 1270 C VAL A 111 9.545 12.851 -1.909 1.00 11.50 C ATOM 1271 O VAL A 111 8.665 13.664 -2.188 1.00 30.10 O ATOM 1272 CB VAL A 111 8.667 10.617 -1.220 1.00 30.11 C ATOM 1273 CG1 VAL A 111 9.295 10.878 0.141 1.00 42.33 C ATOM 1274 CG2 VAL A 111 7.194 10.992 -1.211 1.00 5.14 C ATOM 0 H VAL A 111 10.957 10.014 -1.980 1.00 43.45 H new ATOM 0 HA VAL A 111 8.839 11.331 -3.246 1.00 25.01 H new ATOM 0 HB VAL A 111 8.750 9.551 -1.433 1.00 30.11 H new ATOM 0 HG11 VAL A 111 8.752 10.321 0.905 1.00 42.33 H new ATOM 0 HG12 VAL A 111 10.336 10.556 0.129 1.00 42.33 H new ATOM 0 HG13 VAL A 111 9.247 11.944 0.366 1.00 42.33 H new ATOM 0 HG21 VAL A 111 6.682 10.436 -0.426 1.00 5.14 H new ATOM 0 HG22 VAL A 111 7.092 12.061 -1.024 1.00 5.14 H new ATOM 0 HG23 VAL A 111 6.751 10.748 -2.177 1.00 5.14 H new ATOM 1284 N GLN A 112 10.651 13.182 -1.249 1.00 25.14 N ATOM 1285 CA GLN A 112 10.893 14.543 -0.792 1.00 22.00 C ATOM 1286 C GLN A 112 11.035 15.487 -1.977 1.00 33.10 C ATOM 1287 O GLN A 112 10.358 16.510 -2.049 1.00 30.02 O ATOM 1288 CB GLN A 112 12.151 14.594 0.077 1.00 74.33 C ATOM 1289 CG GLN A 112 11.872 14.428 1.564 1.00 53.41 C ATOM 1290 CD GLN A 112 11.653 15.753 2.268 1.00 14.21 C ATOM 1291 OE1 GLN A 112 10.477 16.337 2.079 1.00 74.31 O flip ATOM 1292 NE2 GLN A 112 12.534 16.255 2.965 1.00 54.43 N flip ATOM 0 H GLN A 112 11.395 12.523 -1.019 1.00 25.14 H new ATOM 0 HA GLN A 112 10.039 14.863 -0.195 1.00 22.00 H new ATOM 0 HB2 GLN A 112 12.837 13.810 -0.245 1.00 74.33 H new ATOM 0 HB3 GLN A 112 12.656 15.546 -0.085 1.00 74.33 H new ATOM 0 HG2 GLN A 112 10.991 13.800 1.697 1.00 53.41 H new ATOM 0 HG3 GLN A 112 12.708 13.907 2.031 1.00 53.41 H new ATOM 0 HE21 GLN A 112 13.425 15.774 3.085 1.00 54.43 H new ATOM 0 HE22 GLN A 112 12.373 17.152 3.422 1.00 54.43 H new ATOM 1301 N ARG A 113 11.923 15.142 -2.905 1.00 62.05 N ATOM 1302 CA ARG A 113 12.155 15.966 -4.085 1.00 52.32 C ATOM 1303 C ARG A 113 10.921 15.987 -4.980 1.00 25.43 C ATOM 1304 O ARG A 113 10.647 16.983 -5.645 1.00 14.12 O ATOM 1305 CB ARG A 113 13.363 15.445 -4.865 1.00 73.25 C ATOM 1306 CG ARG A 113 14.599 16.315 -4.722 1.00 3.11 C ATOM 1307 CD ARG A 113 15.739 15.798 -5.585 1.00 10.30 C ATOM 1308 NE ARG A 113 15.728 16.386 -6.924 1.00 74.43 N ATOM 1309 CZ ARG A 113 16.201 17.599 -7.198 1.00 12.13 C ATOM 1310 NH1 ARG A 113 16.727 18.345 -6.238 1.00 5.43 N1+ ATOM 1311 NH2 ARG A 113 16.157 18.066 -8.438 1.00 44.14 N ATOM 0 H ARG A 113 12.493 14.297 -2.862 1.00 62.05 H new ATOM 0 HA ARG A 113 12.359 16.985 -3.756 1.00 52.32 H new ATOM 0 HB2 ARG A 113 13.597 14.436 -4.525 1.00 73.25 H new ATOM 0 HB3 ARG A 113 13.100 15.372 -5.920 1.00 73.25 H new ATOM 0 HG2 ARG A 113 14.360 17.340 -5.006 1.00 3.11 H new ATOM 0 HG3 ARG A 113 14.912 16.338 -3.678 1.00 3.11 H new ATOM 0 HD2 ARG A 113 16.689 16.020 -5.100 1.00 10.30 H new ATOM 0 HD3 ARG A 113 15.668 14.713 -5.666 1.00 10.30 H new ATOM 0 HE ARG A 113 15.337 15.837 -7.689 1.00 74.43 H new ATOM 0 HH11 ARG A 113 16.771 17.990 -5.283 1.00 5.43 H new ATOM 0 HH12 ARG A 113 17.088 19.274 -6.454 1.00 5.43 H new ATOM 0 HH21 ARG A 113 15.760 17.495 -9.184 1.00 44.14 H new ATOM 0 HH22 ARG A 113 16.520 18.996 -8.646 1.00 44.14 H new ATOM 1325 N PHE A 114 10.181 14.881 -4.996 1.00 44.51 N ATOM 1326 CA PHE A 114 8.983 14.768 -5.819 1.00 65.25 C ATOM 1327 C PHE A 114 7.920 15.756 -5.356 1.00 13.24 C ATOM 1328 O PHE A 114 7.431 16.566 -6.141 1.00 3.10 O ATOM 1329 CB PHE A 114 8.433 13.342 -5.760 1.00 61.45 C ATOM 1330 CG PHE A 114 7.057 13.206 -6.348 1.00 41.31 C ATOM 1331 CD1 PHE A 114 6.861 13.333 -7.716 1.00 64.45 C ATOM 1332 CD2 PHE A 114 5.956 12.962 -5.536 1.00 11.34 C ATOM 1333 CE1 PHE A 114 5.594 13.214 -8.265 1.00 30.12 C ATOM 1334 CE2 PHE A 114 4.670 12.859 -6.084 1.00 2.10 C ATOM 1335 CZ PHE A 114 4.499 12.969 -7.444 1.00 31.44 C ATOM 0 H PHE A 114 10.392 14.048 -4.446 1.00 44.51 H new ATOM 0 HA PHE A 114 9.251 15.002 -6.849 1.00 65.25 H new ATOM 0 HB2 PHE A 114 9.114 12.676 -6.291 1.00 61.45 H new ATOM 0 HB3 PHE A 114 8.410 13.013 -4.721 1.00 61.45 H new ATOM 0 HD1 PHE A 114 7.706 13.527 -8.360 1.00 64.45 H new ATOM 0 HD2 PHE A 114 6.093 12.850 -4.471 1.00 11.34 H new ATOM 0 HE1 PHE A 114 5.457 13.312 -9.332 1.00 30.12 H new ATOM 0 HE2 PHE A 114 3.818 12.694 -5.441 1.00 2.10 H new ATOM 0 HZ PHE A 114 3.514 12.865 -7.874 1.00 31.44 H new ATOM 1345 N GLN A 115 7.567 15.687 -4.076 1.00 33.01 N ATOM 1346 CA GLN A 115 6.560 16.578 -3.512 1.00 64.23 C ATOM 1347 C GLN A 115 7.095 18.000 -3.398 1.00 1.52 C ATOM 1348 O GLN A 115 6.325 18.959 -3.402 1.00 32.20 O ATOM 1349 CB GLN A 115 6.117 16.073 -2.138 1.00 11.33 C ATOM 1350 CG GLN A 115 7.251 15.982 -1.128 1.00 61.21 C ATOM 1351 CD GLN A 115 7.087 14.822 -0.165 1.00 50.32 C ATOM 1352 OE1 GLN A 115 6.588 13.758 -0.527 1.00 64.05 O ATOM 1353 NE2 GLN A 115 7.506 15.021 1.078 1.00 14.52 N ATOM 0 H GLN A 115 7.963 15.023 -3.410 1.00 33.01 H new ATOM 0 HA GLN A 115 5.700 16.587 -4.182 1.00 64.23 H new ATOM 0 HB2 GLN A 115 5.346 16.737 -1.747 1.00 11.33 H new ATOM 0 HB3 GLN A 115 5.662 15.089 -2.251 1.00 11.33 H new ATOM 0 HG2 GLN A 115 8.197 15.877 -1.659 1.00 61.21 H new ATOM 0 HG3 GLN A 115 7.304 16.913 -0.563 1.00 61.21 H new ATOM 0 HE21 GLN A 115 7.915 15.918 1.341 1.00 14.52 H new ATOM 0 HE22 GLN A 115 7.419 14.277 1.771 1.00 14.52 H new