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 104 ASN : amide:sc= -0.681 K(o=-1.1,f=-0.45) USER MOD Set 1.2: A 108 ASN : amide:sc= -0.372 X(o=-1.1,f=-1.3) USER MOD Set 2.1: A 86 HIS : no HE2:sc= -1.34 X(o=-1.4,f=-1.1) USER MOD Set 2.2: A 87 ASN : amide:sc= -0.0809 X(o=-1.4,f=-1.3) USER MOD Single : A 51 ASN : amide:sc= -0.0112 X(o=-0.011,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.31) USER MOD Single : A 57 HIS : no HD1:sc=-0.00793 X(o=-0.0079,f=-0.0079) USER MOD Single : A 75 LYS NZ :NH3+ 159:sc= 1.2 (180deg=1.08) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00755) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= 0.247 X(o=0.25,f=-0.23) USER MOD Single : A 101 ASN : amide:sc= -0.0673 X(o=-0.067,f=0) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= -0.531 X(o=-0.53,f=-0.75) USER MOD Single : A 115 GLN : amide:sc=-0.00974 X(o=-0.0097,f=0) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.793 9.776 -1.453 1.00 54.41 N ATOM 394 CA VAL A 50 3.163 9.393 -1.177 1.00 41.22 C ATOM 395 C VAL A 50 3.303 7.909 -1.514 1.00 24.41 C ATOM 396 O VAL A 50 4.088 7.603 -2.409 1.00 1.53 O ATOM 397 CB VAL A 50 3.568 9.807 0.255 1.00 13.11 C ATOM 398 CG1 VAL A 50 4.850 9.104 0.716 1.00 12.32 C ATOM 399 CG2 VAL A 50 3.744 11.335 0.310 1.00 12.32 C ATOM 0 HA VAL A 50 3.880 9.925 -1.802 1.00 41.22 H new ATOM 0 HB VAL A 50 2.774 9.500 0.936 1.00 13.11 H new ATOM 0 HG11 VAL A 50 5.097 9.425 1.728 1.00 12.32 H new ATOM 0 HG12 VAL A 50 4.697 8.025 0.705 1.00 12.32 H new ATOM 0 HG13 VAL A 50 5.668 9.362 0.044 1.00 12.32 H new ATOM 0 HG21 VAL A 50 4.030 11.632 1.319 1.00 12.32 H new ATOM 0 HG22 VAL A 50 4.522 11.637 -0.391 1.00 12.32 H new ATOM 0 HG23 VAL A 50 2.805 11.819 0.041 1.00 12.32 H new ATOM 409 N ASN A 51 2.561 7.008 -0.851 1.00 20.15 N ATOM 410 CA ASN A 51 2.717 5.557 -1.001 1.00 35.44 C ATOM 411 C ASN A 51 2.651 5.143 -2.463 1.00 12.32 C ATOM 412 O ASN A 51 3.440 4.306 -2.882 1.00 34.34 O ATOM 413 CB ASN A 51 1.705 4.747 -0.154 1.00 0.35 C ATOM 414 CG ASN A 51 0.595 4.032 -0.937 1.00 23.33 C ATOM 415 OD1 ASN A 51 0.631 2.823 -1.138 1.00 34.25 O ATOM 416 ND2 ASN A 51 -0.426 4.745 -1.384 1.00 52.42 N ATOM 0 H ASN A 51 1.830 7.271 -0.190 1.00 20.15 H new ATOM 0 HA ASN A 51 3.708 5.318 -0.616 1.00 35.44 H new ATOM 0 HB2 ASN A 51 2.256 4.002 0.420 1.00 0.35 H new ATOM 0 HB3 ASN A 51 1.239 5.422 0.564 1.00 0.35 H new ATOM 0 HD21 ASN A 51 -1.182 4.289 -1.895 1.00 52.42 H new ATOM 0 HD22 ASN A 51 -0.457 5.751 -1.218 1.00 52.42 H new ATOM 423 N GLU A 52 1.784 5.791 -3.240 1.00 0.25 N ATOM 424 CA GLU A 52 1.624 5.552 -4.664 1.00 43.43 C ATOM 425 C GLU A 52 2.963 5.680 -5.384 1.00 51.42 C ATOM 426 O GLU A 52 3.329 4.791 -6.153 1.00 55.44 O ATOM 427 CB GLU A 52 0.627 6.564 -5.247 1.00 3.21 C ATOM 428 CG GLU A 52 -0.664 5.916 -5.748 1.00 64.03 C ATOM 429 CD GLU A 52 -1.336 6.890 -6.714 1.00 51.52 C ATOM 430 OE1 GLU A 52 -0.921 6.875 -7.896 1.00 33.32 O ATOM 431 OE2 GLU A 52 -2.173 7.692 -6.244 1.00 40.21 O1- ATOM 0 H GLU A 52 1.160 6.514 -2.882 1.00 0.25 H new ATOM 0 HA GLU A 52 1.246 4.540 -4.808 1.00 43.43 H new ATOM 0 HB2 GLU A 52 0.383 7.304 -4.485 1.00 3.21 H new ATOM 0 HB3 GLU A 52 1.101 7.099 -6.070 1.00 3.21 H new ATOM 0 HG2 GLU A 52 -0.448 4.972 -6.248 1.00 64.03 H new ATOM 0 HG3 GLU A 52 -1.326 5.690 -4.912 1.00 64.03 H new ATOM 438 N TYR A 53 3.686 6.783 -5.154 1.00 32.32 N ATOM 439 CA TYR A 53 4.975 7.011 -5.786 1.00 42.11 C ATOM 440 C TYR A 53 5.998 6.014 -5.248 1.00 12.15 C ATOM 441 O TYR A 53 6.763 5.428 -6.011 1.00 20.02 O ATOM 442 CB TYR A 53 5.454 8.460 -5.607 1.00 75.24 C ATOM 443 CG TYR A 53 6.813 8.769 -6.230 1.00 72.12 C ATOM 444 CD1 TYR A 53 7.215 8.157 -7.437 1.00 22.15 C ATOM 445 CD2 TYR A 53 7.680 9.693 -5.612 1.00 62.22 C ATOM 446 CE1 TYR A 53 8.456 8.462 -8.015 1.00 4.55 C ATOM 447 CE2 TYR A 53 8.915 10.024 -6.202 1.00 64.41 C ATOM 448 CZ TYR A 53 9.300 9.417 -7.417 1.00 12.55 C ATOM 449 OH TYR A 53 10.466 9.760 -8.024 1.00 3.14 O ATOM 0 H TYR A 53 3.390 7.532 -4.528 1.00 32.32 H new ATOM 0 HA TYR A 53 4.862 6.853 -6.859 1.00 42.11 H new ATOM 0 HB2 TYR A 53 4.711 9.129 -6.041 1.00 75.24 H new ATOM 0 HB3 TYR A 53 5.500 8.683 -4.541 1.00 75.24 H new ATOM 0 HD1 TYR A 53 6.560 7.447 -7.920 1.00 22.15 H new ATOM 0 HD2 TYR A 53 7.394 10.152 -4.677 1.00 62.22 H new ATOM 0 HE1 TYR A 53 8.765 7.963 -8.921 1.00 4.55 H new ATOM 0 HE2 TYR A 53 9.567 10.741 -5.726 1.00 64.41 H new ATOM 0 HH TYR A 53 10.931 10.432 -7.483 1.00 3.14 H new ATOM 459 N LEU A 54 6.008 5.795 -3.933 1.00 32.21 N ATOM 460 CA LEU A 54 6.995 4.918 -3.307 1.00 75.33 C ATOM 461 C LEU A 54 6.849 3.483 -3.790 1.00 74.31 C ATOM 462 O LEU A 54 7.830 2.754 -3.803 1.00 34.15 O ATOM 463 CB LEU A 54 6.879 4.951 -1.779 1.00 13.15 C ATOM 464 CG LEU A 54 6.995 6.366 -1.197 1.00 13.33 C ATOM 465 CD1 LEU A 54 6.980 6.319 0.322 1.00 1.33 C ATOM 466 CD2 LEU A 54 8.207 7.115 -1.735 1.00 42.23 C ATOM 0 H LEU A 54 5.344 6.213 -3.282 1.00 32.21 H new ATOM 0 HA LEU A 54 7.977 5.291 -3.598 1.00 75.33 H new ATOM 0 HB2 LEU A 54 5.922 4.521 -1.484 1.00 13.15 H new ATOM 0 HB3 LEU A 54 7.658 4.322 -1.348 1.00 13.15 H new ATOM 0 HG LEU A 54 6.123 6.932 -1.525 1.00 13.33 H new ATOM 0 HD11 LEU A 54 7.063 7.331 0.718 1.00 1.33 H new ATOM 0 HD12 LEU A 54 6.046 5.871 0.663 1.00 1.33 H new ATOM 0 HD13 LEU A 54 7.820 5.721 0.676 1.00 1.33 H new ATOM 0 HD21 LEU A 54 8.245 8.111 -1.293 1.00 42.23 H new ATOM 0 HD22 LEU A 54 9.115 6.569 -1.479 1.00 42.23 H new ATOM 0 HD23 LEU A 54 8.130 7.202 -2.819 1.00 42.23 H new ATOM 478 N ALA A 55 5.631 3.081 -4.148 1.00 72.10 N ATOM 479 CA ALA A 55 5.288 1.761 -4.628 1.00 41.50 C ATOM 480 C ALA A 55 5.529 1.665 -6.140 1.00 33.43 C ATOM 481 O ALA A 55 6.171 0.719 -6.596 1.00 34.03 O ATOM 482 CB ALA A 55 3.845 1.467 -4.205 1.00 13.32 C ATOM 0 H ALA A 55 4.824 3.703 -4.106 1.00 72.10 H new ATOM 0 HA ALA A 55 5.926 0.994 -4.188 1.00 41.50 H new ATOM 0 HB1 ALA A 55 3.558 0.475 -4.554 1.00 13.32 H new ATOM 0 HB2 ALA A 55 3.770 1.505 -3.118 1.00 13.32 H new ATOM 0 HB3 ALA A 55 3.179 2.212 -4.641 1.00 13.32 H new ATOM 488 N GLN A 56 5.080 2.638 -6.939 1.00 41.33 N ATOM 489 CA GLN A 56 5.271 2.584 -8.389 1.00 64.12 C ATOM 490 C GLN A 56 6.752 2.695 -8.784 1.00 52.23 C ATOM 491 O GLN A 56 7.123 2.183 -9.838 1.00 43.52 O ATOM 492 CB GLN A 56 4.390 3.624 -9.103 1.00 74.23 C ATOM 493 CG GLN A 56 4.947 5.054 -9.015 1.00 52.21 C ATOM 494 CD GLN A 56 3.920 6.156 -9.280 1.00 1.12 C ATOM 495 OE1 GLN A 56 4.198 7.104 -10.004 1.00 75.03 O ATOM 496 NE2 GLN A 56 2.755 6.106 -8.650 1.00 75.34 N ATOM 0 H GLN A 56 4.585 3.466 -6.608 1.00 41.33 H new ATOM 0 HA GLN A 56 4.944 1.600 -8.727 1.00 64.12 H new ATOM 0 HB2 GLN A 56 4.288 3.345 -10.152 1.00 74.23 H new ATOM 0 HB3 GLN A 56 3.390 3.603 -8.669 1.00 74.23 H new ATOM 0 HG2 GLN A 56 5.373 5.203 -8.023 1.00 52.21 H new ATOM 0 HG3 GLN A 56 5.763 5.156 -9.730 1.00 52.21 H new ATOM 0 HE21 GLN A 56 2.534 5.312 -8.049 1.00 75.34 H new ATOM 0 HE22 GLN A 56 2.080 6.862 -8.766 1.00 75.34 H new ATOM 505 N HIS A 57 7.594 3.314 -7.945 1.00 73.13 N ATOM 506 CA HIS A 57 9.049 3.401 -8.096 1.00 73.01 C ATOM 507 C HIS A 57 9.765 2.510 -7.060 1.00 41.31 C ATOM 508 O HIS A 57 10.954 2.715 -6.808 1.00 73.32 O ATOM 509 CB HIS A 57 9.504 4.881 -8.007 1.00 64.22 C ATOM 510 CG HIS A 57 9.867 5.559 -9.308 1.00 60.03 C ATOM 511 ND1 HIS A 57 10.992 6.331 -9.513 1.00 60.31 N ATOM 512 CD2 HIS A 57 9.101 5.645 -10.441 1.00 3.43 C ATOM 513 CE1 HIS A 57 10.894 6.894 -10.723 1.00 15.35 C ATOM 514 NE2 HIS A 57 9.743 6.530 -11.324 1.00 4.55 N ATOM 0 H HIS A 57 7.262 3.788 -7.105 1.00 73.13 H new ATOM 0 HA HIS A 57 9.328 3.025 -9.081 1.00 73.01 H new ATOM 0 HB2 HIS A 57 8.706 5.455 -7.536 1.00 64.22 H new ATOM 0 HB3 HIS A 57 10.368 4.932 -7.344 1.00 64.22 H new ATOM 0 HD2 HIS A 57 8.171 5.126 -10.623 1.00 3.43 H new ATOM 0 HE1 HIS A 57 11.634 7.549 -11.158 1.00 15.35 H new ATOM 0 HE2 HIS A 57 9.406 6.836 -12.237 1.00 4.55 H new ATOM 522 N ASP A 58 9.094 1.540 -6.416 1.00 35.44 N ATOM 523 CA ASP A 58 9.738 0.788 -5.324 1.00 75.44 C ATOM 524 C ASP A 58 10.970 0.029 -5.798 1.00 20.25 C ATOM 525 O ASP A 58 11.959 -0.048 -5.078 1.00 0.53 O ATOM 526 CB ASP A 58 8.772 -0.095 -4.514 1.00 24.33 C ATOM 527 CG ASP A 58 8.789 -1.616 -4.725 1.00 51.33 C ATOM 528 OD1 ASP A 58 8.078 -2.120 -5.624 1.00 32.23 O ATOM 529 OD2 ASP A 58 9.390 -2.314 -3.875 1.00 75.40 O1- ATOM 0 H ASP A 58 8.134 1.263 -6.623 1.00 35.44 H new ATOM 0 HA ASP A 58 10.081 1.543 -4.617 1.00 75.44 H new ATOM 0 HB2 ASP A 58 8.965 0.091 -3.458 1.00 24.33 H new ATOM 0 HB3 ASP A 58 7.760 0.253 -4.719 1.00 24.33 H new ATOM 534 N GLY A 59 10.940 -0.422 -7.049 1.00 43.10 N ATOM 535 CA GLY A 59 12.093 -0.893 -7.798 1.00 23.42 C ATOM 536 C GLY A 59 13.269 0.075 -7.732 1.00 3.21 C ATOM 537 O GLY A 59 14.307 -0.305 -7.204 1.00 4.15 O ATOM 0 H GLY A 59 10.075 -0.470 -7.587 1.00 43.10 H new ATOM 0 HA2 GLY A 59 12.403 -1.863 -7.409 1.00 23.42 H new ATOM 0 HA3 GLY A 59 11.809 -1.043 -8.839 1.00 23.42 H new ATOM 541 N GLU A 60 13.119 1.298 -8.251 1.00 74.41 N ATOM 542 CA GLU A 60 14.173 2.310 -8.274 1.00 51.33 C ATOM 543 C GLU A 60 14.754 2.517 -6.883 1.00 53.21 C ATOM 544 O GLU A 60 15.972 2.491 -6.693 1.00 42.50 O ATOM 545 CB GLU A 60 13.589 3.629 -8.800 1.00 32.15 C ATOM 546 CG GLU A 60 14.597 4.784 -8.839 1.00 61.44 C ATOM 547 CD GLU A 60 14.638 5.409 -10.229 1.00 54.32 C ATOM 548 OE1 GLU A 60 15.230 4.795 -11.150 1.00 22.35 O ATOM 549 OE2 GLU A 60 13.976 6.455 -10.411 1.00 12.52 O1- ATOM 0 H GLU A 60 12.246 1.615 -8.673 1.00 74.41 H new ATOM 0 HA GLU A 60 14.976 1.972 -8.929 1.00 51.33 H new ATOM 0 HB2 GLU A 60 13.198 3.467 -9.805 1.00 32.15 H new ATOM 0 HB3 GLU A 60 12.745 3.917 -8.173 1.00 32.15 H new ATOM 0 HG2 GLU A 60 14.323 5.539 -8.102 1.00 61.44 H new ATOM 0 HG3 GLU A 60 15.588 4.419 -8.568 1.00 61.44 H new ATOM 556 N ILE A 61 13.868 2.728 -5.912 1.00 4.23 N ATOM 557 CA ILE A 61 14.260 3.075 -4.564 1.00 15.52 C ATOM 558 C ILE A 61 15.102 1.939 -3.974 1.00 41.22 C ATOM 559 O ILE A 61 16.175 2.150 -3.401 1.00 55.24 O ATOM 560 CB ILE A 61 13.013 3.388 -3.720 1.00 63.34 C ATOM 561 CG1 ILE A 61 12.246 4.619 -4.246 1.00 44.30 C ATOM 562 CG2 ILE A 61 13.439 3.697 -2.282 1.00 40.21 C ATOM 563 CD1 ILE A 61 10.878 4.795 -3.575 1.00 40.20 C ATOM 0 H ILE A 61 12.859 2.661 -6.046 1.00 4.23 H new ATOM 0 HA ILE A 61 14.876 3.975 -4.566 1.00 15.52 H new ATOM 0 HB ILE A 61 12.363 2.514 -3.774 1.00 63.34 H new ATOM 0 HG12 ILE A 61 12.846 5.514 -4.080 1.00 44.30 H new ATOM 0 HG13 ILE A 61 12.108 4.523 -5.323 1.00 44.30 H new ATOM 0 HG21 ILE A 61 12.557 3.919 -1.681 1.00 40.21 H new ATOM 0 HG22 ILE A 61 13.956 2.834 -1.862 1.00 40.21 H new ATOM 0 HG23 ILE A 61 14.108 4.558 -2.278 1.00 40.21 H new ATOM 0 HD11 ILE A 61 10.383 5.676 -3.983 1.00 40.20 H new ATOM 0 HD12 ILE A 61 10.264 3.914 -3.763 1.00 40.20 H new ATOM 0 HD13 ILE A 61 11.013 4.920 -2.501 1.00 40.20 H new ATOM 575 N ARG A 62 14.581 0.718 -4.071 1.00 4.43 N ATOM 576 CA ARG A 62 15.222 -0.462 -3.528 1.00 42.42 C ATOM 577 C ARG A 62 16.495 -0.794 -4.289 1.00 60.01 C ATOM 578 O ARG A 62 17.393 -1.362 -3.672 1.00 41.40 O ATOM 579 CB ARG A 62 14.261 -1.640 -3.631 1.00 1.22 C ATOM 580 CG ARG A 62 13.090 -1.567 -2.635 1.00 13.12 C ATOM 581 CD ARG A 62 12.177 -2.772 -2.862 1.00 54.20 C ATOM 582 NE ARG A 62 12.920 -4.016 -2.602 1.00 75.13 N ATOM 583 CZ ARG A 62 12.827 -5.189 -3.232 1.00 13.51 C ATOM 584 NH1 ARG A 62 11.849 -5.462 -4.082 1.00 61.02 N1+ ATOM 585 NH2 ARG A 62 13.737 -6.112 -2.977 1.00 61.21 N ATOM 0 H ARG A 62 13.693 0.525 -4.535 1.00 4.43 H new ATOM 0 HA ARG A 62 15.482 -0.267 -2.488 1.00 42.42 H new ATOM 0 HB2 ARG A 62 13.863 -1.686 -4.645 1.00 1.22 H new ATOM 0 HB3 ARG A 62 14.813 -2.565 -3.463 1.00 1.22 H new ATOM 0 HG2 ARG A 62 13.464 -1.564 -1.611 1.00 13.12 H new ATOM 0 HG3 ARG A 62 12.534 -0.640 -2.773 1.00 13.12 H new ATOM 0 HD2 ARG A 62 11.309 -2.712 -2.205 1.00 54.20 H new ATOM 0 HD3 ARG A 62 11.802 -2.768 -3.886 1.00 54.20 H new ATOM 0 HE ARG A 62 13.596 -3.976 -1.839 1.00 75.13 H new ATOM 0 HH11 ARG A 62 11.131 -4.763 -4.275 1.00 61.02 H new ATOM 0 HH12 ARG A 62 11.813 -6.371 -4.543 1.00 61.02 H new ATOM 0 HH21 ARG A 62 14.487 -5.919 -2.313 1.00 61.21 H new ATOM 0 HH22 ARG A 62 13.690 -7.017 -3.444 1.00 61.21 H new ATOM 599 N ALA A 63 16.566 -0.512 -5.588 1.00 72.22 N ATOM 600 CA ALA A 63 17.735 -0.779 -6.403 1.00 21.04 C ATOM 601 C ALA A 63 18.856 0.184 -6.030 1.00 73.00 C ATOM 602 O ALA A 63 19.980 -0.266 -5.867 1.00 35.01 O ATOM 603 CB ALA A 63 17.388 -0.693 -7.889 1.00 64.11 C ATOM 0 H ALA A 63 15.798 -0.085 -6.106 1.00 72.22 H new ATOM 0 HA ALA A 63 18.082 -1.794 -6.210 1.00 21.04 H new ATOM 0 HB1 ALA A 63 18.279 -0.897 -8.483 1.00 64.11 H new ATOM 0 HB2 ALA A 63 16.618 -1.427 -8.126 1.00 64.11 H new ATOM 0 HB3 ALA A 63 17.019 0.306 -8.119 1.00 64.11 H new ATOM 609 N GLU A 64 18.553 1.464 -5.806 1.00 73.04 N ATOM 610 CA GLU A 64 19.515 2.461 -5.336 1.00 63.41 C ATOM 611 C GLU A 64 20.059 2.001 -3.976 1.00 62.13 C ATOM 612 O GLU A 64 21.264 1.923 -3.756 1.00 75.12 O ATOM 613 CB GLU A 64 18.770 3.804 -5.252 1.00 53.54 C ATOM 614 CG GLU A 64 19.563 5.070 -4.893 1.00 22.44 C ATOM 615 CD GLU A 64 20.600 5.497 -5.926 1.00 2.24 C ATOM 616 OE1 GLU A 64 21.659 4.842 -5.998 1.00 15.25 O ATOM 617 OE2 GLU A 64 20.365 6.526 -6.601 1.00 61.02 O1- ATOM 0 H GLU A 64 17.617 1.843 -5.949 1.00 73.04 H new ATOM 0 HA GLU A 64 20.367 2.578 -6.006 1.00 63.41 H new ATOM 0 HB2 GLU A 64 18.292 3.977 -6.216 1.00 53.54 H new ATOM 0 HB3 GLU A 64 17.973 3.694 -4.516 1.00 53.54 H new ATOM 0 HG2 GLU A 64 18.861 5.890 -4.745 1.00 22.44 H new ATOM 0 HG3 GLU A 64 20.067 4.907 -3.941 1.00 22.44 H new ATOM 624 N ALA A 65 19.170 1.631 -3.050 1.00 35.35 N ATOM 625 CA ALA A 65 19.541 1.092 -1.750 1.00 40.10 C ATOM 626 C ALA A 65 20.171 -0.305 -1.808 1.00 1.52 C ATOM 627 O ALA A 65 20.767 -0.752 -0.826 1.00 22.43 O ATOM 628 CB ALA A 65 18.279 1.062 -0.905 1.00 4.43 C ATOM 0 H ALA A 65 18.162 1.700 -3.189 1.00 35.35 H new ATOM 0 HA ALA A 65 20.312 1.732 -1.322 1.00 40.10 H new ATOM 0 HB1 ALA A 65 18.512 0.663 0.082 1.00 4.43 H new ATOM 0 HB2 ALA A 65 17.885 2.073 -0.804 1.00 4.43 H new ATOM 0 HB3 ALA A 65 17.534 0.428 -1.386 1.00 4.43 H new ATOM 634 N ALA A 66 20.012 -1.040 -2.907 1.00 15.12 N ATOM 635 CA ALA A 66 20.730 -2.276 -3.168 1.00 15.15 C ATOM 636 C ALA A 66 22.067 -2.020 -3.853 1.00 20.31 C ATOM 637 O ALA A 66 22.932 -2.894 -3.772 1.00 15.41 O ATOM 638 CB ALA A 66 19.885 -3.215 -4.033 1.00 13.12 C ATOM 0 H ALA A 66 19.366 -0.784 -3.653 1.00 15.12 H new ATOM 0 HA ALA A 66 20.925 -2.744 -2.203 1.00 15.15 H new ATOM 0 HB1 ALA A 66 20.439 -4.136 -4.218 1.00 13.12 H new ATOM 0 HB2 ALA A 66 18.955 -3.449 -3.515 1.00 13.12 H new ATOM 0 HB3 ALA A 66 19.659 -2.730 -4.983 1.00 13.12 H new ATOM 644 N ALA A 67 22.285 -0.879 -4.497 1.00 23.13 N ATOM 645 CA ALA A 67 23.546 -0.582 -5.151 1.00 2.12 C ATOM 646 C ALA A 67 24.431 0.252 -4.262 1.00 61.24 C ATOM 647 O ALA A 67 25.261 1.026 -4.735 1.00 53.41 O ATOM 648 CB ALA A 67 23.362 -0.025 -6.543 1.00 62.12 C ATOM 0 H ALA A 67 21.590 -0.137 -4.578 1.00 23.13 H new ATOM 0 HA ALA A 67 24.074 -1.522 -5.307 1.00 2.12 H new ATOM 0 HB1 ALA A 67 24.337 0.179 -6.985 1.00 62.12 H new ATOM 0 HB2 ALA A 67 22.829 -0.751 -7.158 1.00 62.12 H new ATOM 0 HB3 ALA A 67 22.786 0.899 -6.492 1.00 62.12 H new ATOM 654 N ASP A 68 24.320 -0.013 -2.963 1.00 2.24 N ATOM 655 CA ASP A 68 25.131 0.617 -1.984 1.00 0.14 C ATOM 656 C ASP A 68 25.873 -0.349 -1.118 1.00 20.35 C ATOM 657 O ASP A 68 25.507 -1.522 -0.930 1.00 74.31 O ATOM 658 CB ASP A 68 24.215 1.576 -1.161 1.00 3.55 C ATOM 659 CG ASP A 68 24.434 3.078 -1.350 1.00 61.10 C ATOM 660 OD1 ASP A 68 24.112 3.627 -2.427 1.00 21.21 O1- ATOM 661 OD2 ASP A 68 24.842 3.709 -0.349 1.00 13.34 O ATOM 0 H ASP A 68 23.651 -0.681 -2.580 1.00 2.24 H new ATOM 0 HA ASP A 68 25.919 1.184 -2.480 1.00 0.14 H new ATOM 0 HB2 ASP A 68 23.178 1.351 -1.410 1.00 3.55 H new ATOM 0 HB3 ASP A 68 24.346 1.345 -0.104 1.00 3.55 H new ATOM 666 N PRO A 69 26.992 0.178 -0.619 1.00 43.24 N ATOM 667 CA PRO A 69 27.984 -0.616 0.043 1.00 44.51 C ATOM 668 C PRO A 69 27.491 -0.986 1.411 1.00 44.13 C ATOM 669 O PRO A 69 28.013 -1.941 1.947 1.00 22.43 O ATOM 670 CB PRO A 69 29.190 0.266 0.153 1.00 43.31 C ATOM 671 CG PRO A 69 28.556 1.589 0.307 1.00 72.34 C ATOM 672 CD PRO A 69 27.352 1.590 -0.571 1.00 34.41 C ATOM 0 HA PRO A 69 28.206 -1.538 -0.495 1.00 44.51 H new ATOM 0 HB2 PRO A 69 29.815 0.006 1.007 1.00 43.31 H new ATOM 0 HB3 PRO A 69 29.823 0.212 -0.733 1.00 43.31 H new ATOM 0 HG2 PRO A 69 28.278 1.767 1.346 1.00 72.34 H new ATOM 0 HG3 PRO A 69 29.245 2.384 0.021 1.00 72.34 H new ATOM 0 HD2 PRO A 69 26.549 2.199 -0.157 1.00 34.41 H new ATOM 0 HD3 PRO A 69 27.573 1.986 -1.562 1.00 34.41 H new ATOM 680 N ALA A 70 26.477 -0.300 1.940 1.00 52.42 N ATOM 681 CA ALA A 70 25.793 -0.683 3.151 1.00 63.33 C ATOM 682 C ALA A 70 25.362 -2.148 2.990 1.00 42.11 C ATOM 683 O ALA A 70 25.703 -3.027 3.789 1.00 11.24 O ATOM 684 CB ALA A 70 24.635 0.309 3.357 1.00 3.31 C ATOM 0 H ALA A 70 26.109 0.554 1.521 1.00 52.42 H new ATOM 0 HA ALA A 70 26.411 -0.635 4.047 1.00 63.33 H new ATOM 0 HB1 ALA A 70 24.092 0.051 4.266 1.00 3.31 H new ATOM 0 HB2 ALA A 70 25.033 1.320 3.447 1.00 3.31 H new ATOM 0 HB3 ALA A 70 23.958 0.260 2.504 1.00 3.31 H new ATOM 690 N VAL A 71 24.681 -2.426 1.878 1.00 13.32 N ATOM 691 CA VAL A 71 23.940 -3.655 1.716 1.00 4.31 C ATOM 692 C VAL A 71 24.768 -4.731 1.028 1.00 33.35 C ATOM 693 O VAL A 71 24.823 -5.831 1.560 1.00 64.03 O ATOM 694 CB VAL A 71 22.584 -3.356 1.067 1.00 60.21 C ATOM 695 CG1 VAL A 71 21.767 -4.646 0.958 1.00 13.54 C ATOM 696 CG2 VAL A 71 21.788 -2.356 1.931 1.00 12.32 C ATOM 0 H VAL A 71 24.634 -1.801 1.073 1.00 13.32 H new ATOM 0 HA VAL A 71 23.720 -4.088 2.692 1.00 4.31 H new ATOM 0 HB VAL A 71 22.763 -2.934 0.078 1.00 60.21 H new ATOM 0 HG11 VAL A 71 20.804 -4.429 0.496 1.00 13.54 H new ATOM 0 HG12 VAL A 71 22.308 -5.369 0.347 1.00 13.54 H new ATOM 0 HG13 VAL A 71 21.607 -5.060 1.953 1.00 13.54 H new ATOM 0 HG21 VAL A 71 20.827 -2.152 1.459 1.00 12.32 H new ATOM 0 HG22 VAL A 71 21.623 -2.781 2.921 1.00 12.32 H new ATOM 0 HG23 VAL A 71 22.351 -1.427 2.024 1.00 12.32 H new ATOM 706 N VAL A 72 25.464 -4.482 -0.074 1.00 40.54 N ATOM 707 CA VAL A 72 26.542 -5.385 -0.501 1.00 44.54 C ATOM 708 C VAL A 72 27.530 -5.716 0.612 1.00 40.54 C ATOM 709 O VAL A 72 27.834 -6.887 0.757 1.00 34.05 O ATOM 710 CB VAL A 72 27.196 -4.635 -1.659 1.00 14.12 C ATOM 711 CG1 VAL A 72 28.582 -4.870 -2.201 1.00 55.11 C ATOM 712 CG2 VAL A 72 26.252 -4.406 -2.851 1.00 42.31 C ATOM 0 H VAL A 72 25.311 -3.679 -0.684 1.00 40.54 H new ATOM 0 HA VAL A 72 26.164 -6.365 -0.790 1.00 44.54 H new ATOM 0 HB VAL A 72 27.406 -3.782 -1.014 1.00 14.12 H new ATOM 0 HG11 VAL A 72 28.771 -4.184 -3.027 1.00 55.11 H new ATOM 0 HG12 VAL A 72 29.315 -4.699 -1.413 1.00 55.11 H new ATOM 0 HG13 VAL A 72 28.664 -5.897 -2.556 1.00 55.11 H new ATOM 0 HG21 VAL A 72 26.782 -3.868 -3.637 1.00 42.31 H new ATOM 0 HG22 VAL A 72 25.912 -5.367 -3.236 1.00 42.31 H new ATOM 0 HG23 VAL A 72 25.392 -3.820 -2.527 1.00 42.31 H new ATOM 722 N ALA A 73 27.994 -4.758 1.422 1.00 61.02 N ATOM 723 CA ALA A 73 29.011 -5.109 2.414 1.00 24.45 C ATOM 724 C ALA A 73 28.415 -6.051 3.427 1.00 11.21 C ATOM 725 O ALA A 73 28.993 -7.106 3.705 1.00 44.42 O ATOM 726 CB ALA A 73 29.582 -3.917 3.174 1.00 0.45 C ATOM 0 H ALA A 73 27.699 -3.782 1.414 1.00 61.02 H new ATOM 0 HA ALA A 73 29.828 -5.561 1.851 1.00 24.45 H new ATOM 0 HB1 ALA A 73 30.328 -4.265 3.889 1.00 0.45 H new ATOM 0 HB2 ALA A 73 30.047 -3.226 2.471 1.00 0.45 H new ATOM 0 HB3 ALA A 73 28.779 -3.407 3.707 1.00 0.45 H new ATOM 732 N ALA A 74 27.290 -5.649 4.016 1.00 42.10 N ATOM 733 CA ALA A 74 26.714 -6.456 5.059 1.00 0.24 C ATOM 734 C ALA A 74 26.318 -7.832 4.497 1.00 15.24 C ATOM 735 O ALA A 74 26.643 -8.848 5.097 1.00 24.41 O ATOM 736 CB ALA A 74 25.574 -5.669 5.671 1.00 62.20 C ATOM 0 H ALA A 74 26.781 -4.794 3.790 1.00 42.10 H new ATOM 0 HA ALA A 74 27.424 -6.672 5.857 1.00 0.24 H new ATOM 0 HB1 ALA A 74 25.114 -6.254 6.467 1.00 62.20 H new ATOM 0 HB2 ALA A 74 25.956 -4.734 6.082 1.00 62.20 H new ATOM 0 HB3 ALA A 74 24.830 -5.451 4.905 1.00 62.20 H new ATOM 742 N LYS A 75 25.698 -7.890 3.313 1.00 73.21 N ATOM 743 CA LYS A 75 25.247 -9.136 2.687 1.00 71.10 C ATOM 744 C LYS A 75 26.416 -10.007 2.244 1.00 31.13 C ATOM 745 O LYS A 75 26.418 -11.191 2.527 1.00 53.54 O ATOM 746 CB LYS A 75 24.349 -8.824 1.487 1.00 15.35 C ATOM 747 CG LYS A 75 23.333 -9.911 1.116 1.00 55.14 C ATOM 748 CD LYS A 75 23.920 -11.228 0.595 1.00 72.20 C ATOM 749 CE LYS A 75 23.143 -11.699 -0.639 1.00 31.02 C ATOM 750 NZ LYS A 75 24.012 -11.785 -1.827 1.00 31.23 N1+ ATOM 0 H LYS A 75 25.493 -7.061 2.756 1.00 73.21 H new ATOM 0 HA LYS A 75 24.683 -9.693 3.435 1.00 71.10 H new ATOM 0 HB2 LYS A 75 23.807 -7.901 1.693 1.00 15.35 H new ATOM 0 HB3 LYS A 75 24.984 -8.635 0.621 1.00 15.35 H new ATOM 0 HG2 LYS A 75 22.726 -10.129 1.995 1.00 55.14 H new ATOM 0 HG3 LYS A 75 22.662 -9.510 0.357 1.00 55.14 H new ATOM 0 HD2 LYS A 75 24.971 -11.092 0.342 1.00 72.20 H new ATOM 0 HD3 LYS A 75 23.876 -11.989 1.375 1.00 72.20 H new ATOM 0 HE2 LYS A 75 22.700 -12.675 -0.440 1.00 31.02 H new ATOM 0 HE3 LYS A 75 22.322 -11.010 -0.837 1.00 31.02 H new ATOM 0 HZ1 LYS A 75 23.580 -12.420 -2.528 1.00 31.23 H new ATOM 0 HZ2 LYS A 75 24.127 -10.838 -2.242 1.00 31.23 H new ATOM 0 HZ3 LYS A 75 24.943 -12.157 -1.550 1.00 31.23 H new ATOM 764 N ALA A 76 27.382 -9.470 1.501 1.00 12.31 N ATOM 765 CA ALA A 76 28.539 -10.210 1.005 1.00 55.11 C ATOM 766 C ALA A 76 29.332 -10.782 2.167 1.00 54.22 C ATOM 767 O ALA A 76 29.943 -11.839 2.036 1.00 2.35 O ATOM 768 CB ALA A 76 29.457 -9.293 0.191 1.00 55.50 C ATOM 0 H ALA A 76 27.382 -8.489 1.222 1.00 12.31 H new ATOM 0 HA ALA A 76 28.174 -11.017 0.370 1.00 55.11 H new ATOM 0 HB1 ALA A 76 30.313 -9.863 -0.170 1.00 55.50 H new ATOM 0 HB2 ALA A 76 28.907 -8.888 -0.658 1.00 55.50 H new ATOM 0 HB3 ALA A 76 29.805 -8.475 0.821 1.00 55.50 H new ATOM 774 N ALA A 77 29.338 -10.074 3.297 1.00 34.35 N ATOM 775 CA ALA A 77 29.823 -10.624 4.537 1.00 61.04 C ATOM 776 C ALA A 77 28.905 -11.750 5.028 1.00 13.11 C ATOM 777 O ALA A 77 29.393 -12.848 5.225 1.00 55.44 O ATOM 778 CB ALA A 77 29.993 -9.474 5.511 1.00 13.25 C ATOM 0 H ALA A 77 29.007 -9.112 3.366 1.00 34.35 H new ATOM 0 HA ALA A 77 30.795 -11.103 4.417 1.00 61.04 H new ATOM 0 HB1 ALA A 77 30.360 -9.855 6.464 1.00 13.25 H new ATOM 0 HB2 ALA A 77 30.708 -8.758 5.107 1.00 13.25 H new ATOM 0 HB3 ALA A 77 29.033 -8.981 5.663 1.00 13.25 H new ATOM 784 N LEU A 78 27.595 -11.547 5.176 1.00 42.52 N ATOM 785 CA LEU A 78 26.603 -12.573 5.539 1.00 72.33 C ATOM 786 C LEU A 78 26.539 -13.772 4.588 1.00 31.13 C ATOM 787 O LEU A 78 26.005 -14.803 4.959 1.00 60.13 O ATOM 788 CB LEU A 78 25.209 -11.939 5.568 1.00 24.33 C ATOM 789 CG LEU A 78 24.847 -11.313 6.914 1.00 63.31 C ATOM 790 CD1 LEU A 78 23.934 -10.115 6.693 1.00 4.42 C ATOM 791 CD2 LEU A 78 24.171 -12.287 7.875 1.00 41.21 C ATOM 0 H LEU A 78 27.174 -10.628 5.042 1.00 42.52 H new ATOM 0 HA LEU A 78 26.922 -12.949 6.511 1.00 72.33 H new ATOM 0 HB2 LEU A 78 25.151 -11.174 4.794 1.00 24.33 H new ATOM 0 HB3 LEU A 78 24.468 -12.699 5.320 1.00 24.33 H new ATOM 0 HG LEU A 78 25.786 -11.009 7.376 1.00 63.31 H new ATOM 0 HD11 LEU A 78 23.678 -9.671 7.655 1.00 4.42 H new ATOM 0 HD12 LEU A 78 24.446 -9.376 6.077 1.00 4.42 H new ATOM 0 HD13 LEU A 78 23.024 -10.439 6.189 1.00 4.42 H new ATOM 0 HD21 LEU A 78 23.942 -11.776 8.810 1.00 41.21 H new ATOM 0 HD22 LEU A 78 23.248 -12.657 7.428 1.00 41.21 H new ATOM 0 HD23 LEU A 78 24.839 -13.125 8.074 1.00 41.21 H new ATOM 803 N ASP A 79 27.072 -13.683 3.378 1.00 74.04 N ATOM 804 CA ASP A 79 27.237 -14.809 2.454 1.00 60.12 C ATOM 805 C ASP A 79 28.471 -15.647 2.835 1.00 60.21 C ATOM 806 O ASP A 79 28.686 -16.714 2.255 1.00 15.11 O ATOM 807 CB ASP A 79 27.349 -14.286 1.002 1.00 32.15 C ATOM 808 CG ASP A 79 26.045 -14.046 0.226 1.00 32.25 C ATOM 809 OD1 ASP A 79 25.044 -14.776 0.403 1.00 2.31 O1- ATOM 810 OD2 ASP A 79 26.063 -13.159 -0.665 1.00 34.03 O ATOM 0 H ASP A 79 27.414 -12.801 2.995 1.00 74.04 H new ATOM 0 HA ASP A 79 26.362 -15.455 2.524 1.00 60.12 H new ATOM 0 HB2 ASP A 79 27.903 -13.347 1.026 1.00 32.15 H new ATOM 0 HB3 ASP A 79 27.950 -14.997 0.435 1.00 32.15 H new ATOM 815 N ALA A 80 29.252 -15.200 3.825 1.00 61.31 N ATOM 816 CA ALA A 80 30.402 -15.871 4.437 1.00 61.10 C ATOM 817 C ALA A 80 30.235 -16.063 5.951 1.00 74.42 C ATOM 818 O ALA A 80 30.890 -16.921 6.537 1.00 15.54 O ATOM 819 CB ALA A 80 31.694 -15.074 4.194 1.00 63.30 C ATOM 0 H ALA A 80 29.082 -14.289 4.251 1.00 61.31 H new ATOM 0 HA ALA A 80 30.463 -16.851 3.964 1.00 61.10 H new ATOM 0 HB1 ALA A 80 32.534 -15.592 4.658 1.00 63.30 H new ATOM 0 HB2 ALA A 80 31.870 -14.984 3.122 1.00 63.30 H new ATOM 0 HB3 ALA A 80 31.596 -14.080 4.630 1.00 63.30 H new ATOM 825 N VAL A 81 29.403 -15.251 6.605 1.00 33.03 N ATOM 826 CA VAL A 81 29.166 -15.263 8.052 1.00 40.13 C ATOM 827 C VAL A 81 27.714 -15.680 8.319 1.00 13.42 C ATOM 828 O VAL A 81 27.151 -15.414 9.378 1.00 73.40 O ATOM 829 CB VAL A 81 29.550 -13.907 8.688 1.00 73.11 C ATOM 830 CG1 VAL A 81 29.712 -13.978 10.214 1.00 2.44 C ATOM 831 CG2 VAL A 81 30.868 -13.311 8.150 1.00 20.32 C ATOM 0 H VAL A 81 28.854 -14.539 6.124 1.00 33.03 H new ATOM 0 HA VAL A 81 29.810 -15.999 8.534 1.00 40.13 H new ATOM 0 HB VAL A 81 28.709 -13.272 8.412 1.00 73.11 H new ATOM 0 HG11 VAL A 81 29.982 -12.994 10.597 1.00 2.44 H new ATOM 0 HG12 VAL A 81 28.773 -14.298 10.665 1.00 2.44 H new ATOM 0 HG13 VAL A 81 30.497 -14.692 10.464 1.00 2.44 H new ATOM 0 HG21 VAL A 81 31.067 -12.361 8.646 1.00 20.32 H new ATOM 0 HG22 VAL A 81 31.687 -14.002 8.348 1.00 20.32 H new ATOM 0 HG23 VAL A 81 30.782 -13.149 7.076 1.00 20.32 H new ATOM 841 N GLU A 82 27.089 -16.336 7.344 1.00 1.11 N ATOM 842 CA GLU A 82 25.851 -17.060 7.553 1.00 54.51 C ATOM 843 C GLU A 82 26.109 -18.266 8.470 1.00 71.41 C ATOM 844 O GLU A 82 27.230 -18.481 8.938 1.00 34.44 O ATOM 845 CB GLU A 82 25.199 -17.497 6.223 1.00 4.31 C ATOM 846 CG GLU A 82 23.733 -17.039 6.257 1.00 60.30 C ATOM 847 CD GLU A 82 22.771 -17.968 5.527 1.00 44.13 C ATOM 848 OE1 GLU A 82 22.945 -18.239 4.319 1.00 15.42 O1- ATOM 849 OE2 GLU A 82 21.821 -18.419 6.212 1.00 15.33 O ATOM 0 H GLU A 82 27.434 -16.377 6.385 1.00 1.11 H new ATOM 0 HA GLU A 82 25.142 -16.388 8.036 1.00 54.51 H new ATOM 0 HB2 GLU A 82 25.720 -17.052 5.376 1.00 4.31 H new ATOM 0 HB3 GLU A 82 25.260 -18.579 6.103 1.00 4.31 H new ATOM 0 HG2 GLU A 82 23.416 -16.950 7.296 1.00 60.30 H new ATOM 0 HG3 GLU A 82 23.665 -16.044 5.816 1.00 60.30 H new ATOM 856 N GLY A 83 25.087 -19.086 8.737 1.00 15.52 N ATOM 857 CA GLY A 83 25.280 -20.270 9.563 1.00 33.35 C ATOM 858 C GLY A 83 25.148 -19.940 11.037 1.00 13.55 C ATOM 859 O GLY A 83 25.686 -20.667 11.867 1.00 35.21 O ATOM 0 H GLY A 83 24.135 -18.951 8.397 1.00 15.52 H new ATOM 0 HA2 GLY A 83 24.547 -21.029 9.291 1.00 33.35 H new ATOM 0 HA3 GLY A 83 26.265 -20.694 9.370 1.00 33.35 H new ATOM 863 N GLY A 84 24.520 -18.803 11.345 1.00 32.44 N ATOM 864 CA GLY A 84 24.484 -18.213 12.666 1.00 31.31 C ATOM 865 C GLY A 84 25.867 -18.147 13.318 1.00 3.12 C ATOM 866 O GLY A 84 25.988 -18.460 14.502 1.00 54.50 O ATOM 0 H GLY A 84 24.008 -18.257 10.652 1.00 32.44 H new ATOM 0 HA2 GLY A 84 24.069 -17.207 12.600 1.00 31.31 H new ATOM 0 HA3 GLY A 84 23.814 -18.793 13.301 1.00 31.31 H new ATOM 870 N SER A 85 26.913 -17.834 12.545 1.00 73.23 N ATOM 871 CA SER A 85 28.291 -17.896 13.010 1.00 63.13 C ATOM 872 C SER A 85 28.582 -16.840 14.102 1.00 73.30 C ATOM 873 O SER A 85 27.709 -16.042 14.429 1.00 72.12 O ATOM 874 CB SER A 85 29.226 -17.836 11.795 1.00 15.44 C ATOM 875 OG SER A 85 30.285 -18.732 12.079 1.00 3.44 O ATOM 0 H SER A 85 26.820 -17.530 11.576 1.00 73.23 H new ATOM 0 HA SER A 85 28.476 -18.845 13.513 1.00 63.13 H new ATOM 0 HB2 SER A 85 28.702 -18.126 10.884 1.00 15.44 H new ATOM 0 HB3 SER A 85 29.601 -16.824 11.639 1.00 15.44 H new ATOM 0 HG SER A 85 30.918 -18.737 11.331 1.00 3.44 H new ATOM 881 N HIS A 86 29.791 -16.806 14.690 1.00 35.43 N ATOM 882 CA HIS A 86 30.071 -15.981 15.886 1.00 62.42 C ATOM 883 C HIS A 86 29.736 -14.505 15.632 1.00 42.41 C ATOM 884 O HIS A 86 29.204 -13.809 16.496 1.00 0.13 O ATOM 885 CB HIS A 86 31.527 -16.128 16.400 1.00 34.44 C ATOM 886 CG HIS A 86 32.602 -15.728 15.412 1.00 4.42 C ATOM 887 ND1 HIS A 86 33.411 -16.577 14.683 1.00 2.52 N ATOM 888 CD2 HIS A 86 32.878 -14.449 15.006 1.00 3.13 C ATOM 889 CE1 HIS A 86 34.067 -15.832 13.778 1.00 44.30 C ATOM 890 NE2 HIS A 86 33.722 -14.538 13.896 1.00 4.44 N ATOM 0 H HIS A 86 30.594 -17.341 14.358 1.00 35.43 H new ATOM 0 HA HIS A 86 29.420 -16.360 16.674 1.00 62.42 H new ATOM 0 HB2 HIS A 86 31.640 -15.524 17.300 1.00 34.44 H new ATOM 0 HB3 HIS A 86 31.690 -17.166 16.690 1.00 34.44 H new ATOM 0 HD1 HIS A 86 33.495 -17.586 14.809 1.00 2.52 H new ATOM 0 HD2 HIS A 86 32.511 -13.540 15.460 1.00 3.13 H new ATOM 0 HE1 HIS A 86 34.772 -16.218 13.057 1.00 44.30 H new ATOM 898 N ASN A 87 30.025 -14.027 14.420 1.00 53.11 N ATOM 899 CA ASN A 87 29.817 -12.648 14.002 1.00 42.53 C ATOM 900 C ASN A 87 28.475 -12.494 13.281 1.00 72.33 C ATOM 901 O ASN A 87 28.196 -11.398 12.814 1.00 73.11 O ATOM 902 CB ASN A 87 30.987 -12.160 13.108 1.00 64.00 C ATOM 903 CG ASN A 87 32.021 -11.296 13.829 1.00 54.24 C ATOM 904 OD1 ASN A 87 31.712 -10.530 14.732 1.00 70.02 O ATOM 905 ND2 ASN A 87 33.288 -11.419 13.474 1.00 1.23 N ATOM 0 H ASN A 87 30.422 -14.610 13.683 1.00 53.11 H new ATOM 0 HA ASN A 87 29.793 -12.023 14.895 1.00 42.53 H new ATOM 0 HB2 ASN A 87 31.491 -13.029 12.685 1.00 64.00 H new ATOM 0 HB3 ASN A 87 30.577 -11.592 12.273 1.00 64.00 H new ATOM 0 HD21 ASN A 87 34.007 -10.876 13.952 1.00 1.23 H new ATOM 0 HD22 ASN A 87 33.547 -12.057 12.722 1.00 1.23 H new ATOM 912 N TYR A 88 27.639 -13.534 13.158 1.00 4.24 N ATOM 913 CA TYR A 88 26.388 -13.454 12.401 1.00 22.43 C ATOM 914 C TYR A 88 25.526 -12.325 12.938 1.00 13.21 C ATOM 915 O TYR A 88 25.063 -11.521 12.148 1.00 24.12 O ATOM 916 CB TYR A 88 25.622 -14.776 12.381 1.00 21.21 C ATOM 917 CG TYR A 88 24.221 -14.724 11.781 1.00 75.00 C ATOM 918 CD1 TYR A 88 23.997 -14.984 10.414 1.00 71.34 C ATOM 919 CD2 TYR A 88 23.120 -14.497 12.624 1.00 4.13 C ATOM 920 CE1 TYR A 88 22.688 -15.065 9.903 1.00 63.10 C ATOM 921 CE2 TYR A 88 21.808 -14.560 12.123 1.00 34.03 C ATOM 922 CZ TYR A 88 21.585 -14.879 10.767 1.00 20.43 C ATOM 923 OH TYR A 88 20.311 -15.051 10.322 1.00 64.03 O ATOM 0 H TYR A 88 27.811 -14.447 13.578 1.00 4.24 H new ATOM 0 HA TYR A 88 26.648 -13.241 11.364 1.00 22.43 H new ATOM 0 HB2 TYR A 88 26.209 -15.505 11.823 1.00 21.21 H new ATOM 0 HB3 TYR A 88 25.545 -15.145 13.404 1.00 21.21 H new ATOM 0 HD1 TYR A 88 24.839 -15.123 9.752 1.00 71.34 H new ATOM 0 HD2 TYR A 88 23.283 -14.272 13.668 1.00 4.13 H new ATOM 0 HE1 TYR A 88 22.527 -15.269 8.855 1.00 63.10 H new ATOM 0 HE2 TYR A 88 20.971 -14.364 12.776 1.00 34.03 H new ATOM 0 HH TYR A 88 19.683 -14.882 11.055 1.00 64.03 H new ATOM 933 N GLY A 89 25.360 -12.198 14.254 1.00 1.54 N ATOM 934 CA GLY A 89 24.585 -11.118 14.842 1.00 43.11 C ATOM 935 C GLY A 89 25.213 -9.748 14.624 1.00 12.52 C ATOM 936 O GLY A 89 24.489 -8.762 14.547 1.00 42.44 O ATOM 0 H GLY A 89 25.760 -12.842 14.937 1.00 1.54 H new ATOM 0 HA2 GLY A 89 23.582 -11.124 14.415 1.00 43.11 H new ATOM 0 HA3 GLY A 89 24.477 -11.296 15.912 1.00 43.11 H new ATOM 940 N GLU A 90 26.537 -9.681 14.504 1.00 12.41 N ATOM 941 CA GLU A 90 27.262 -8.457 14.206 1.00 2.44 C ATOM 942 C GLU A 90 26.895 -8.002 12.792 1.00 72.21 C ATOM 943 O GLU A 90 26.397 -6.890 12.590 1.00 43.32 O ATOM 944 CB GLU A 90 28.772 -8.711 14.422 1.00 65.20 C ATOM 945 CG GLU A 90 29.183 -8.289 15.833 1.00 11.45 C ATOM 946 CD GLU A 90 29.190 -6.773 15.961 1.00 65.22 C ATOM 947 OE1 GLU A 90 30.029 -6.131 15.287 1.00 10.24 O1- ATOM 948 OE2 GLU A 90 28.305 -6.262 16.688 1.00 54.52 O ATOM 0 H GLU A 90 27.144 -10.494 14.614 1.00 12.41 H new ATOM 0 HA GLU A 90 26.988 -7.640 14.874 1.00 2.44 H new ATOM 0 HB2 GLU A 90 28.996 -9.767 14.271 1.00 65.20 H new ATOM 0 HB3 GLU A 90 29.351 -8.154 13.685 1.00 65.20 H new ATOM 0 HG2 GLU A 90 28.494 -8.717 16.561 1.00 11.45 H new ATOM 0 HG3 GLU A 90 30.173 -8.683 16.062 1.00 11.45 H new ATOM 955 N VAL A 91 27.074 -8.890 11.814 1.00 33.13 N ATOM 956 CA VAL A 91 26.805 -8.588 10.420 1.00 14.13 C ATOM 957 C VAL A 91 25.304 -8.450 10.144 1.00 11.32 C ATOM 958 O VAL A 91 24.911 -7.567 9.391 1.00 20.32 O ATOM 959 CB VAL A 91 27.523 -9.620 9.535 1.00 3.32 C ATOM 960 CG1 VAL A 91 27.032 -11.068 9.649 1.00 24.23 C ATOM 961 CG2 VAL A 91 27.543 -9.165 8.077 1.00 32.31 C ATOM 0 H VAL A 91 27.411 -9.840 11.973 1.00 33.13 H new ATOM 0 HA VAL A 91 27.211 -7.609 10.166 1.00 14.13 H new ATOM 0 HB VAL A 91 28.537 -9.652 9.934 1.00 3.32 H new ATOM 0 HG11 VAL A 91 27.612 -11.703 8.979 1.00 24.23 H new ATOM 0 HG12 VAL A 91 27.156 -11.414 10.675 1.00 24.23 H new ATOM 0 HG13 VAL A 91 25.978 -11.118 9.374 1.00 24.23 H new ATOM 0 HG21 VAL A 91 28.056 -9.911 7.470 1.00 32.31 H new ATOM 0 HG22 VAL A 91 26.520 -9.047 7.719 1.00 32.31 H new ATOM 0 HG23 VAL A 91 28.067 -8.212 8.000 1.00 32.31 H new ATOM 971 N LYS A 92 24.454 -9.269 10.764 1.00 34.13 N ATOM 972 CA LYS A 92 22.991 -9.226 10.677 1.00 11.14 C ATOM 973 C LYS A 92 22.498 -7.884 11.189 1.00 3.25 C ATOM 974 O LYS A 92 21.732 -7.208 10.497 1.00 21.31 O ATOM 975 CB LYS A 92 22.369 -10.424 11.440 1.00 51.31 C ATOM 976 CG LYS A 92 20.832 -10.515 11.496 1.00 23.42 C ATOM 977 CD LYS A 92 20.201 -10.267 10.128 1.00 44.54 C ATOM 978 CE LYS A 92 18.730 -10.654 9.942 1.00 11.33 C ATOM 979 NZ LYS A 92 17.877 -10.296 11.090 1.00 22.11 N1+ ATOM 0 H LYS A 92 24.782 -10.019 11.372 1.00 34.13 H new ATOM 0 HA LYS A 92 22.673 -9.322 9.639 1.00 11.14 H new ATOM 0 HB2 LYS A 92 22.743 -11.342 10.986 1.00 51.31 H new ATOM 0 HB3 LYS A 92 22.741 -10.400 12.464 1.00 51.31 H new ATOM 0 HG2 LYS A 92 20.539 -11.500 11.859 1.00 23.42 H new ATOM 0 HG3 LYS A 92 20.450 -9.786 12.210 1.00 23.42 H new ATOM 0 HD2 LYS A 92 20.300 -9.206 9.900 1.00 44.54 H new ATOM 0 HD3 LYS A 92 20.787 -10.808 9.385 1.00 44.54 H new ATOM 0 HE2 LYS A 92 18.345 -10.165 9.047 1.00 11.33 H new ATOM 0 HE3 LYS A 92 18.664 -11.729 9.772 1.00 11.33 H new ATOM 0 HZ1 LYS A 92 16.888 -10.539 10.877 1.00 22.11 H new ATOM 0 HZ2 LYS A 92 18.189 -10.821 11.932 1.00 22.11 H new ATOM 0 HZ3 LYS A 92 17.951 -9.275 11.272 1.00 22.11 H new ATOM 993 N ALA A 93 22.936 -7.461 12.374 1.00 24.03 N ATOM 994 CA ALA A 93 22.491 -6.191 12.917 1.00 1.35 C ATOM 995 C ALA A 93 22.955 -5.029 12.031 1.00 75.10 C ATOM 996 O ALA A 93 22.188 -4.081 11.807 1.00 55.40 O ATOM 997 CB ALA A 93 23.006 -6.027 14.349 1.00 55.53 C ATOM 0 H ALA A 93 23.589 -7.975 12.965 1.00 24.03 H new ATOM 0 HA ALA A 93 21.401 -6.179 12.936 1.00 1.35 H new ATOM 0 HB1 ALA A 93 22.668 -5.071 14.750 1.00 55.53 H new ATOM 0 HB2 ALA A 93 22.622 -6.837 14.969 1.00 55.53 H new ATOM 0 HB3 ALA A 93 24.096 -6.056 14.349 1.00 55.53 H new ATOM 1003 N ALA A 94 24.199 -5.087 11.533 1.00 2.42 N ATOM 1004 CA ALA A 94 24.708 -4.114 10.576 1.00 41.40 C ATOM 1005 C ALA A 94 23.836 -4.105 9.314 1.00 73.00 C ATOM 1006 O ALA A 94 23.332 -3.048 8.948 1.00 72.13 O ATOM 1007 CB ALA A 94 26.187 -4.380 10.266 1.00 21.25 C ATOM 0 H ALA A 94 24.873 -5.810 11.786 1.00 2.42 H new ATOM 0 HA ALA A 94 24.653 -3.118 11.015 1.00 41.40 H new ATOM 0 HB1 ALA A 94 26.547 -3.642 9.549 1.00 21.25 H new ATOM 0 HB2 ALA A 94 26.770 -4.308 11.184 1.00 21.25 H new ATOM 0 HB3 ALA A 94 26.296 -5.379 9.844 1.00 21.25 H new ATOM 1013 N TYR A 95 23.614 -5.267 8.685 1.00 32.05 N ATOM 1014 CA TYR A 95 22.822 -5.424 7.469 1.00 34.12 C ATOM 1015 C TYR A 95 21.472 -4.778 7.641 1.00 52.42 C ATOM 1016 O TYR A 95 21.069 -4.008 6.786 1.00 13.52 O ATOM 1017 CB TYR A 95 22.619 -6.905 7.096 1.00 44.13 C ATOM 1018 CG TYR A 95 21.735 -7.137 5.878 1.00 42.14 C ATOM 1019 CD1 TYR A 95 22.259 -7.171 4.571 1.00 20.42 C ATOM 1020 CD2 TYR A 95 20.364 -7.366 6.071 1.00 11.15 C ATOM 1021 CE1 TYR A 95 21.413 -7.427 3.472 1.00 61.44 C ATOM 1022 CE2 TYR A 95 19.520 -7.639 4.987 1.00 0.42 C ATOM 1023 CZ TYR A 95 20.041 -7.680 3.681 1.00 42.43 C ATOM 1024 OH TYR A 95 19.211 -7.985 2.646 1.00 44.23 O ATOM 0 H TYR A 95 23.996 -6.150 9.024 1.00 32.05 H new ATOM 0 HA TYR A 95 23.376 -4.939 6.665 1.00 34.12 H new ATOM 0 HB2 TYR A 95 23.594 -7.357 6.912 1.00 44.13 H new ATOM 0 HB3 TYR A 95 22.183 -7.424 7.949 1.00 44.13 H new ATOM 0 HD1 TYR A 95 23.313 -7.000 4.410 1.00 20.42 H new ATOM 0 HD2 TYR A 95 19.954 -7.331 7.069 1.00 11.15 H new ATOM 0 HE1 TYR A 95 21.816 -7.429 2.470 1.00 61.44 H new ATOM 0 HE2 TYR A 95 18.468 -7.818 5.154 1.00 0.42 H new ATOM 0 HH TYR A 95 18.303 -8.127 2.986 1.00 44.23 H new ATOM 1034 N GLU A 96 20.761 -5.097 8.716 1.00 51.20 N ATOM 1035 CA GLU A 96 19.403 -4.625 8.900 1.00 13.11 C ATOM 1036 C GLU A 96 19.368 -3.121 9.127 1.00 43.41 C ATOM 1037 O GLU A 96 18.538 -2.452 8.494 1.00 52.33 O ATOM 1038 CB GLU A 96 18.736 -5.412 10.030 1.00 22.43 C ATOM 1039 CG GLU A 96 18.123 -6.711 9.479 1.00 72.43 C ATOM 1040 CD GLU A 96 16.600 -6.676 9.487 1.00 41.33 C ATOM 1041 OE1 GLU A 96 16.007 -5.943 8.669 1.00 60.13 O ATOM 1042 OE2 GLU A 96 16.012 -7.430 10.290 1.00 22.42 O1- ATOM 0 H GLU A 96 21.109 -5.684 9.474 1.00 51.20 H new ATOM 0 HA GLU A 96 18.831 -4.803 7.989 1.00 13.11 H new ATOM 0 HB2 GLU A 96 19.468 -5.646 10.803 1.00 22.43 H new ATOM 0 HB3 GLU A 96 17.961 -4.805 10.498 1.00 22.43 H new ATOM 0 HG2 GLU A 96 18.476 -6.874 8.461 1.00 72.43 H new ATOM 0 HG3 GLU A 96 18.469 -7.556 10.075 1.00 72.43 H new ATOM 1049 N ALA A 97 20.257 -2.569 9.971 1.00 11.53 N ATOM 1050 CA ALA A 97 20.251 -1.122 10.150 1.00 41.24 C ATOM 1051 C ALA A 97 20.571 -0.418 8.834 1.00 2.51 C ATOM 1052 O ALA A 97 19.859 0.513 8.484 1.00 44.21 O ATOM 1053 CB ALA A 97 21.152 -0.658 11.289 1.00 22.22 C ATOM 0 H ALA A 97 20.954 -3.080 10.513 1.00 11.53 H new ATOM 0 HA ALA A 97 19.242 -0.838 10.448 1.00 41.24 H new ATOM 0 HB1 ALA A 97 21.104 0.428 11.371 1.00 22.22 H new ATOM 0 HB2 ALA A 97 20.818 -1.108 12.224 1.00 22.22 H new ATOM 0 HB3 ALA A 97 22.179 -0.962 11.087 1.00 22.22 H new ATOM 1059 N ALA A 98 21.578 -0.881 8.093 1.00 13.14 N ATOM 1060 CA ALA A 98 21.946 -0.374 6.779 1.00 44.22 C ATOM 1061 C ALA A 98 20.838 -0.544 5.745 1.00 60.02 C ATOM 1062 O ALA A 98 20.576 0.388 4.998 1.00 40.41 O ATOM 1063 CB ALA A 98 23.173 -1.161 6.303 1.00 2.32 C ATOM 0 H ALA A 98 22.177 -1.645 8.405 1.00 13.14 H new ATOM 0 HA ALA A 98 22.143 0.694 6.873 1.00 44.22 H new ATOM 0 HB1 ALA A 98 23.475 -0.804 5.318 1.00 2.32 H new ATOM 0 HB2 ALA A 98 23.992 -1.018 7.007 1.00 2.32 H new ATOM 0 HB3 ALA A 98 22.925 -2.221 6.244 1.00 2.32 H new ATOM 1069 N PHE A 99 20.216 -1.715 5.656 1.00 60.22 N ATOM 1070 CA PHE A 99 19.204 -2.036 4.663 1.00 73.14 C ATOM 1071 C PHE A 99 18.054 -1.060 4.814 1.00 20.24 C ATOM 1072 O PHE A 99 17.692 -0.383 3.850 1.00 23.45 O ATOM 1073 CB PHE A 99 18.729 -3.494 4.804 1.00 54.11 C ATOM 1074 CG PHE A 99 17.480 -3.796 3.996 1.00 15.32 C ATOM 1075 CD1 PHE A 99 17.580 -4.075 2.621 1.00 13.34 C ATOM 1076 CD2 PHE A 99 16.210 -3.714 4.598 1.00 62.10 C ATOM 1077 CE1 PHE A 99 16.418 -4.254 1.851 1.00 20.44 C ATOM 1078 CE2 PHE A 99 15.048 -3.879 3.824 1.00 42.44 C ATOM 1079 CZ PHE A 99 15.151 -4.146 2.449 1.00 43.11 C ATOM 0 H PHE A 99 20.410 -2.488 6.293 1.00 60.22 H new ATOM 0 HA PHE A 99 19.628 -1.942 3.663 1.00 73.14 H new ATOM 0 HB2 PHE A 99 19.530 -4.163 4.487 1.00 54.11 H new ATOM 0 HB3 PHE A 99 18.534 -3.706 5.855 1.00 54.11 H new ATOM 0 HD1 PHE A 99 18.552 -4.152 2.156 1.00 13.34 H new ATOM 0 HD2 PHE A 99 16.128 -3.524 5.658 1.00 62.10 H new ATOM 0 HE1 PHE A 99 16.499 -4.475 0.797 1.00 20.44 H new ATOM 0 HE2 PHE A 99 14.075 -3.800 4.287 1.00 42.44 H new ATOM 0 HZ PHE A 99 14.259 -4.268 1.853 1.00 43.11 H new ATOM 1089 N ASN A 100 17.476 -0.987 6.019 1.00 51.22 N ATOM 1090 CA ASN A 100 16.349 -0.098 6.215 1.00 32.25 C ATOM 1091 C ASN A 100 16.791 1.356 6.080 1.00 32.04 C ATOM 1092 O ASN A 100 16.089 2.127 5.434 1.00 14.12 O ATOM 1093 CB ASN A 100 15.628 -0.389 7.532 1.00 24.13 C ATOM 1094 CG ASN A 100 16.160 0.360 8.738 1.00 21.15 C ATOM 1095 OD1 ASN A 100 15.806 1.505 8.998 1.00 72.33 O ATOM 1096 ND2 ASN A 100 17.006 -0.286 9.506 1.00 75.11 N ATOM 0 H ASN A 100 17.765 -1.517 6.841 1.00 51.22 H new ATOM 0 HA ASN A 100 15.615 -0.282 5.430 1.00 32.25 H new ATOM 0 HB2 ASN A 100 14.572 -0.147 7.411 1.00 24.13 H new ATOM 0 HB3 ASN A 100 15.689 -1.459 7.733 1.00 24.13 H new ATOM 0 HD21 ASN A 100 17.384 0.164 10.340 1.00 75.11 H new ATOM 0 HD22 ASN A 100 17.286 -1.238 9.269 1.00 75.11 H new ATOM 1103 N ASN A 101 17.977 1.709 6.587 1.00 3.13 N ATOM 1104 CA ASN A 101 18.561 3.029 6.451 1.00 14.21 C ATOM 1105 C ASN A 101 18.609 3.468 4.989 1.00 14.54 C ATOM 1106 O ASN A 101 18.058 4.515 4.658 1.00 2.22 O ATOM 1107 CB ASN A 101 19.944 3.065 7.095 1.00 24.42 C ATOM 1108 CG ASN A 101 20.658 4.342 6.745 1.00 21.23 C ATOM 1109 OD1 ASN A 101 20.461 5.362 7.394 1.00 45.53 O ATOM 1110 ND2 ASN A 101 21.493 4.291 5.733 1.00 54.24 N ATOM 0 H ASN A 101 18.564 1.063 7.114 1.00 3.13 H new ATOM 0 HA ASN A 101 17.925 3.742 6.976 1.00 14.21 H new ATOM 0 HB2 ASN A 101 19.849 2.980 8.178 1.00 24.42 H new ATOM 0 HB3 ASN A 101 20.530 2.210 6.758 1.00 24.42 H new ATOM 0 HD21 ASN A 101 22.011 5.125 5.457 1.00 54.24 H new ATOM 0 HD22 ASN A 101 21.623 3.417 5.223 1.00 54.24 H new ATOM 1117 N ALA A 102 19.266 2.669 4.142 1.00 71.03 N ATOM 1118 CA ALA A 102 19.513 2.938 2.735 1.00 35.12 C ATOM 1119 C ALA A 102 18.173 3.090 2.032 1.00 13.32 C ATOM 1120 O ALA A 102 17.882 4.129 1.445 1.00 64.23 O ATOM 1121 CB ALA A 102 20.349 1.800 2.110 1.00 21.44 C ATOM 0 H ALA A 102 19.656 1.775 4.441 1.00 71.03 H new ATOM 0 HA ALA A 102 20.084 3.859 2.622 1.00 35.12 H new ATOM 0 HB1 ALA A 102 20.526 2.015 1.056 1.00 21.44 H new ATOM 0 HB2 ALA A 102 21.304 1.722 2.630 1.00 21.44 H new ATOM 0 HB3 ALA A 102 19.808 0.858 2.202 1.00 21.44 H new ATOM 1127 N PHE A 103 17.338 2.056 2.112 1.00 15.23 N ATOM 1128 CA PHE A 103 16.067 2.007 1.417 1.00 12.12 C ATOM 1129 C PHE A 103 15.186 3.201 1.797 1.00 3.51 C ATOM 1130 O PHE A 103 14.665 3.910 0.929 1.00 72.12 O ATOM 1131 CB PHE A 103 15.423 0.648 1.705 1.00 11.35 C ATOM 1132 CG PHE A 103 14.008 0.586 1.195 1.00 1.35 C ATOM 1133 CD1 PHE A 103 13.705 0.930 -0.135 1.00 74.44 C ATOM 1134 CD2 PHE A 103 12.977 0.389 2.122 1.00 72.31 C ATOM 1135 CE1 PHE A 103 12.372 1.112 -0.521 1.00 63.23 C ATOM 1136 CE2 PHE A 103 11.646 0.610 1.751 1.00 21.02 C ATOM 1137 CZ PHE A 103 11.356 0.989 0.434 1.00 72.24 C ATOM 0 H PHE A 103 17.533 1.224 2.668 1.00 15.23 H new ATOM 0 HA PHE A 103 16.207 2.094 0.340 1.00 12.12 H new ATOM 0 HB2 PHE A 103 16.013 -0.141 1.239 1.00 11.35 H new ATOM 0 HB3 PHE A 103 15.432 0.461 2.779 1.00 11.35 H new ATOM 0 HD1 PHE A 103 14.499 1.053 -0.857 1.00 74.44 H new ATOM 0 HD2 PHE A 103 13.210 0.066 3.126 1.00 72.31 H new ATOM 0 HE1 PHE A 103 12.129 1.345 -1.547 1.00 63.23 H new ATOM 0 HE2 PHE A 103 10.851 0.490 2.472 1.00 21.02 H new ATOM 0 HZ PHE A 103 10.333 1.189 0.151 1.00 72.24 H new ATOM 1147 N ASN A 104 15.047 3.464 3.094 1.00 33.34 N ATOM 1148 CA ASN A 104 14.220 4.551 3.588 1.00 21.25 C ATOM 1149 C ASN A 104 14.812 5.917 3.243 1.00 73.00 C ATOM 1150 O ASN A 104 14.056 6.861 3.006 1.00 24.15 O ATOM 1151 CB ASN A 104 14.039 4.400 5.093 1.00 3.24 C ATOM 1152 CG ASN A 104 12.790 5.107 5.578 1.00 11.32 C ATOM 1153 OD1 ASN A 104 11.835 4.481 6.013 1.00 0.44 O ATOM 1154 ND2 ASN A 104 12.724 6.418 5.511 1.00 20.43 N ATOM 0 H ASN A 104 15.507 2.927 3.829 1.00 33.34 H new ATOM 0 HA ASN A 104 13.248 4.497 3.098 1.00 21.25 H new ATOM 0 HB2 ASN A 104 13.981 3.342 5.349 1.00 3.24 H new ATOM 0 HB3 ASN A 104 14.910 4.805 5.607 1.00 3.24 H new ATOM 0 HD21 ASN A 104 11.882 6.903 5.820 1.00 20.43 H new ATOM 0 HD22 ASN A 104 13.515 6.951 5.150 1.00 20.43 H new ATOM 1161 N ALA A 105 16.139 6.065 3.217 1.00 32.15 N ATOM 1162 CA ALA A 105 16.777 7.305 2.797 1.00 42.14 C ATOM 1163 C ALA A 105 16.519 7.561 1.322 1.00 43.13 C ATOM 1164 O ALA A 105 16.202 8.691 0.964 1.00 13.41 O ATOM 1165 CB ALA A 105 18.284 7.267 3.025 1.00 34.15 C ATOM 0 H ALA A 105 16.794 5.331 3.486 1.00 32.15 H new ATOM 0 HA ALA A 105 16.347 8.105 3.399 1.00 42.14 H new ATOM 0 HB1 ALA A 105 18.725 8.209 2.700 1.00 34.15 H new ATOM 0 HB2 ALA A 105 18.488 7.118 4.085 1.00 34.15 H new ATOM 0 HB3 ALA A 105 18.718 6.447 2.453 1.00 34.15 H new ATOM 1171 N VAL A 106 16.629 6.560 0.447 1.00 60.22 N ATOM 1172 CA VAL A 106 16.313 6.758 -0.964 1.00 34.02 C ATOM 1173 C VAL A 106 14.882 7.260 -1.051 1.00 31.21 C ATOM 1174 O VAL A 106 14.636 8.362 -1.541 1.00 24.04 O ATOM 1175 CB VAL A 106 16.601 5.502 -1.794 1.00 53.54 C ATOM 1176 CG1 VAL A 106 16.259 5.774 -3.264 1.00 23.13 C ATOM 1177 CG2 VAL A 106 18.093 5.178 -1.761 1.00 42.34 C ATOM 0 H VAL A 106 16.931 5.616 0.688 1.00 60.22 H new ATOM 0 HA VAL A 106 16.962 7.512 -1.408 1.00 34.02 H new ATOM 0 HB VAL A 106 16.011 4.684 -1.382 1.00 53.54 H new ATOM 0 HG11 VAL A 106 16.463 4.882 -3.856 1.00 23.13 H new ATOM 0 HG12 VAL A 106 15.204 6.033 -3.350 1.00 23.13 H new ATOM 0 HG13 VAL A 106 16.867 6.601 -3.632 1.00 23.13 H new ATOM 0 HG21 VAL A 106 18.284 4.284 -2.354 1.00 42.34 H new ATOM 0 HG22 VAL A 106 18.656 6.015 -2.174 1.00 42.34 H new ATOM 0 HG23 VAL A 106 18.405 5.004 -0.731 1.00 42.34 H new ATOM 1187 N ARG A 107 13.966 6.498 -0.467 1.00 60.01 N ATOM 1188 CA ARG A 107 12.548 6.792 -0.470 1.00 72.42 C ATOM 1189 C ARG A 107 12.284 8.225 -0.002 1.00 0.21 C ATOM 1190 O ARG A 107 11.544 8.960 -0.658 1.00 34.02 O ATOM 1191 CB ARG A 107 11.884 5.749 0.434 1.00 1.44 C ATOM 1192 CG ARG A 107 10.386 6.013 0.581 1.00 55.10 C ATOM 1193 CD ARG A 107 10.003 6.039 2.051 1.00 20.33 C ATOM 1194 NE ARG A 107 9.861 4.679 2.558 1.00 21.45 N ATOM 1195 CZ ARG A 107 9.483 4.361 3.790 1.00 34.15 C ATOM 1196 NH1 ARG A 107 9.317 5.319 4.694 1.00 33.03 N1+ ATOM 1197 NH2 ARG A 107 9.239 3.095 4.072 1.00 1.52 N ATOM 0 H ARG A 107 14.199 5.640 0.032 1.00 60.01 H new ATOM 0 HA ARG A 107 12.130 6.733 -1.475 1.00 72.42 H new ATOM 0 HB2 ARG A 107 12.041 4.753 0.020 1.00 1.44 H new ATOM 0 HB3 ARG A 107 12.356 5.763 1.416 1.00 1.44 H new ATOM 0 HG2 ARG A 107 10.129 6.963 0.113 1.00 55.10 H new ATOM 0 HG3 ARG A 107 9.820 5.239 0.063 1.00 55.10 H new ATOM 0 HD2 ARG A 107 10.763 6.571 2.623 1.00 20.33 H new ATOM 0 HD3 ARG A 107 9.068 6.583 2.181 1.00 20.33 H new ATOM 0 HE ARG A 107 10.068 3.913 1.917 1.00 21.45 H new ATOM 0 HH11 ARG A 107 9.480 6.293 4.440 1.00 33.03 H new ATOM 0 HH12 ARG A 107 9.027 5.081 5.642 1.00 33.03 H new ATOM 0 HH21 ARG A 107 9.342 2.383 3.349 1.00 1.52 H new ATOM 0 HH22 ARG A 107 8.947 2.829 5.013 1.00 1.52 H new ATOM 1211 N ASN A 108 12.834 8.626 1.146 1.00 53.13 N ATOM 1212 CA ASN A 108 12.586 9.940 1.714 1.00 34.23 C ATOM 1213 C ASN A 108 13.113 11.024 0.784 1.00 11.14 C ATOM 1214 O ASN A 108 12.476 12.063 0.621 1.00 34.21 O ATOM 1215 CB ASN A 108 13.246 10.086 3.083 1.00 53.44 C ATOM 1216 CG ASN A 108 12.484 9.414 4.217 1.00 12.33 C ATOM 1217 OD1 ASN A 108 11.347 8.954 4.080 1.00 71.23 O ATOM 1218 ND2 ASN A 108 13.133 9.330 5.365 1.00 34.34 N ATOM 0 H ASN A 108 13.462 8.046 1.702 1.00 53.13 H new ATOM 0 HA ASN A 108 11.508 10.050 1.833 1.00 34.23 H new ATOM 0 HB2 ASN A 108 14.251 9.666 3.036 1.00 53.44 H new ATOM 0 HB3 ASN A 108 13.354 11.146 3.311 1.00 53.44 H new ATOM 0 HD21 ASN A 108 12.695 8.876 6.166 1.00 34.34 H new ATOM 0 HD22 ASN A 108 14.072 9.719 5.450 1.00 34.34 H new ATOM 1225 N LYS A 109 14.291 10.805 0.194 1.00 33.22 N ATOM 1226 CA LYS A 109 14.946 11.766 -0.685 1.00 71.12 C ATOM 1227 C LYS A 109 14.074 12.036 -1.907 1.00 52.14 C ATOM 1228 O LYS A 109 13.854 13.201 -2.255 1.00 4.15 O ATOM 1229 CB LYS A 109 16.340 11.235 -1.058 1.00 72.43 C ATOM 1230 CG LYS A 109 17.324 12.376 -1.327 1.00 21.02 C ATOM 1231 CD LYS A 109 18.767 11.876 -1.232 1.00 35.11 C ATOM 1232 CE LYS A 109 19.888 12.906 -1.398 1.00 33.35 C ATOM 1233 NZ LYS A 109 20.270 13.574 -0.145 1.00 53.42 N1+ ATOM 0 H LYS A 109 14.821 9.942 0.318 1.00 33.22 H new ATOM 0 HA LYS A 109 15.078 12.721 -0.176 1.00 71.12 H new ATOM 0 HB2 LYS A 109 16.720 10.609 -0.250 1.00 72.43 H new ATOM 0 HB3 LYS A 109 16.264 10.603 -1.943 1.00 72.43 H new ATOM 0 HG2 LYS A 109 17.143 12.794 -2.317 1.00 21.02 H new ATOM 0 HG3 LYS A 109 17.164 13.179 -0.608 1.00 21.02 H new ATOM 0 HD2 LYS A 109 18.893 11.396 -0.261 1.00 35.11 H new ATOM 0 HD3 LYS A 109 18.905 11.104 -1.989 1.00 35.11 H new ATOM 0 HE2 LYS A 109 20.764 12.411 -1.817 1.00 33.35 H new ATOM 0 HE3 LYS A 109 19.572 13.660 -2.119 1.00 33.35 H new ATOM 0 HZ1 LYS A 109 21.032 14.256 -0.334 1.00 53.42 H new ATOM 0 HZ2 LYS A 109 19.447 14.074 0.247 1.00 53.42 H new ATOM 0 HZ3 LYS A 109 20.602 12.865 0.539 1.00 53.42 H new ATOM 1247 N TYR A 110 13.567 10.954 -2.499 1.00 22.05 N ATOM 1248 CA TYR A 110 12.638 10.975 -3.616 1.00 31.21 C ATOM 1249 C TYR A 110 11.351 11.706 -3.223 1.00 55.24 C ATOM 1250 O TYR A 110 11.023 12.708 -3.854 1.00 3.33 O ATOM 1251 CB TYR A 110 12.374 9.547 -4.119 1.00 72.10 C ATOM 1252 CG TYR A 110 13.446 8.980 -5.046 1.00 75.42 C ATOM 1253 CD1 TYR A 110 14.799 8.930 -4.655 1.00 54.12 C ATOM 1254 CD2 TYR A 110 13.095 8.514 -6.328 1.00 1.25 C ATOM 1255 CE1 TYR A 110 15.781 8.420 -5.518 1.00 22.32 C ATOM 1256 CE2 TYR A 110 14.079 8.047 -7.219 1.00 1.22 C ATOM 1257 CZ TYR A 110 15.427 7.968 -6.805 1.00 0.22 C ATOM 1258 OH TYR A 110 16.389 7.451 -7.614 1.00 33.05 O ATOM 0 H TYR A 110 13.804 10.008 -2.199 1.00 22.05 H new ATOM 0 HA TYR A 110 13.080 11.528 -4.444 1.00 31.21 H new ATOM 0 HB2 TYR A 110 12.275 8.887 -3.257 1.00 72.10 H new ATOM 0 HB3 TYR A 110 11.418 9.534 -4.643 1.00 72.10 H new ATOM 0 HD1 TYR A 110 15.084 9.289 -3.677 1.00 54.12 H new ATOM 0 HD2 TYR A 110 12.058 8.515 -6.631 1.00 1.25 H new ATOM 0 HE1 TYR A 110 16.811 8.374 -5.195 1.00 22.32 H new ATOM 0 HE2 TYR A 110 13.803 7.749 -8.220 1.00 1.22 H new ATOM 0 HH TYR A 110 15.989 7.182 -8.467 1.00 33.05 H new ATOM 1268 N VAL A 111 10.608 11.261 -2.200 1.00 62.12 N ATOM 1269 CA VAL A 111 9.319 11.887 -1.889 1.00 63.34 C ATOM 1270 C VAL A 111 9.483 13.365 -1.550 1.00 12.25 C ATOM 1271 O VAL A 111 8.655 14.166 -1.978 1.00 13.12 O ATOM 1272 CB VAL A 111 8.543 11.119 -0.809 1.00 42.50 C ATOM 1273 CG1 VAL A 111 9.161 11.159 0.587 1.00 41.10 C ATOM 1274 CG2 VAL A 111 7.100 11.615 -0.695 1.00 54.53 C ATOM 0 H VAL A 111 10.870 10.488 -1.588 1.00 62.12 H new ATOM 0 HA VAL A 111 8.710 11.834 -2.792 1.00 63.34 H new ATOM 0 HB VAL A 111 8.583 10.086 -1.155 1.00 42.50 H new ATOM 0 HG11 VAL A 111 8.539 10.588 1.277 1.00 41.10 H new ATOM 0 HG12 VAL A 111 10.160 10.725 0.555 1.00 41.10 H new ATOM 0 HG13 VAL A 111 9.225 12.193 0.927 1.00 41.10 H new ATOM 0 HG21 VAL A 111 6.581 11.049 0.079 1.00 54.53 H new ATOM 0 HG22 VAL A 111 7.099 12.673 -0.433 1.00 54.53 H new ATOM 0 HG23 VAL A 111 6.591 11.476 -1.649 1.00 54.53 H new ATOM 1284 N GLN A 112 10.550 13.744 -0.842 1.00 62.33 N ATOM 1285 CA GLN A 112 10.844 15.151 -0.619 1.00 14.12 C ATOM 1286 C GLN A 112 11.025 15.893 -1.928 1.00 54.43 C ATOM 1287 O GLN A 112 10.387 16.924 -2.088 1.00 13.23 O ATOM 1288 CB GLN A 112 12.060 15.365 0.290 1.00 24.13 C ATOM 1289 CG GLN A 112 11.644 15.255 1.757 1.00 20.21 C ATOM 1290 CD GLN A 112 10.627 16.331 2.153 1.00 54.33 C ATOM 1291 OE1 GLN A 112 9.435 16.060 2.204 1.00 0.11 O ATOM 1292 NE2 GLN A 112 11.038 17.579 2.348 1.00 23.12 N ATOM 0 H GLN A 112 11.216 13.098 -0.419 1.00 62.33 H new ATOM 0 HA GLN A 112 9.978 15.563 -0.102 1.00 14.12 H new ATOM 0 HB2 GLN A 112 12.827 14.624 0.065 1.00 24.13 H new ATOM 0 HB3 GLN A 112 12.498 16.345 0.100 1.00 24.13 H new ATOM 0 HG2 GLN A 112 11.216 14.269 1.939 1.00 20.21 H new ATOM 0 HG3 GLN A 112 12.527 15.341 2.391 1.00 20.21 H new ATOM 0 HE21 GLN A 112 12.033 17.801 2.305 1.00 23.12 H new ATOM 0 HE22 GLN A 112 10.359 18.315 2.541 1.00 23.12 H new ATOM 1301 N ARG A 113 11.853 15.427 -2.870 1.00 53.23 N ATOM 1302 CA ARG A 113 11.966 16.152 -4.140 1.00 43.53 C ATOM 1303 C ARG A 113 10.629 16.217 -4.875 1.00 60.12 C ATOM 1304 O ARG A 113 10.261 17.294 -5.351 1.00 1.11 O ATOM 1305 CB ARG A 113 13.092 15.580 -5.014 1.00 3.12 C ATOM 1306 CG ARG A 113 14.397 16.265 -4.589 1.00 32.22 C ATOM 1307 CD ARG A 113 15.658 15.764 -5.309 1.00 35.02 C ATOM 1308 NE ARG A 113 16.506 16.903 -5.708 1.00 64.02 N ATOM 1309 CZ ARG A 113 17.291 17.624 -4.902 1.00 43.23 C ATOM 1310 NH1 ARG A 113 17.710 17.143 -3.738 1.00 40.50 N1+ ATOM 1311 NH2 ARG A 113 17.654 18.853 -5.260 1.00 35.02 N ATOM 0 H ARG A 113 12.430 14.590 -2.786 1.00 53.23 H new ATOM 0 HA ARG A 113 12.240 17.181 -3.910 1.00 43.53 H new ATOM 0 HB2 ARG A 113 13.166 14.500 -4.886 1.00 3.12 H new ATOM 0 HB3 ARG A 113 12.889 15.763 -6.069 1.00 3.12 H new ATOM 0 HG2 ARG A 113 14.300 17.337 -4.762 1.00 32.22 H new ATOM 0 HG3 ARG A 113 14.530 16.126 -3.516 1.00 32.22 H new ATOM 0 HD2 ARG A 113 16.218 15.097 -4.654 1.00 35.02 H new ATOM 0 HD3 ARG A 113 15.377 15.185 -6.189 1.00 35.02 H new ATOM 0 HE ARG A 113 16.492 17.165 -6.694 1.00 64.02 H new ATOM 0 HH11 ARG A 113 17.433 16.206 -3.444 1.00 40.50 H new ATOM 0 HH12 ARG A 113 18.309 17.710 -3.138 1.00 40.50 H new ATOM 0 HH21 ARG A 113 17.333 19.242 -6.147 1.00 35.02 H new ATOM 0 HH22 ARG A 113 18.253 19.407 -4.648 1.00 35.02 H new ATOM 1325 N PHE A 114 9.887 15.109 -4.917 1.00 75.44 N ATOM 1326 CA PHE A 114 8.584 15.040 -5.557 1.00 53.51 C ATOM 1327 C PHE A 114 7.638 16.068 -4.949 1.00 3.43 C ATOM 1328 O PHE A 114 7.060 16.870 -5.675 1.00 61.34 O ATOM 1329 CB PHE A 114 8.015 13.617 -5.449 1.00 62.03 C ATOM 1330 CG PHE A 114 6.617 13.407 -6.015 1.00 35.32 C ATOM 1331 CD1 PHE A 114 6.228 14.013 -7.226 1.00 40.30 C ATOM 1332 CD2 PHE A 114 5.719 12.537 -5.361 1.00 73.12 C ATOM 1333 CE1 PHE A 114 4.971 13.731 -7.789 1.00 62.03 C ATOM 1334 CE2 PHE A 114 4.467 12.243 -5.930 1.00 41.41 C ATOM 1335 CZ PHE A 114 4.096 12.836 -7.150 1.00 40.20 C ATOM 0 H PHE A 114 10.183 14.226 -4.500 1.00 75.44 H new ATOM 0 HA PHE A 114 8.694 15.277 -6.615 1.00 53.51 H new ATOM 0 HB2 PHE A 114 8.697 12.936 -5.958 1.00 62.03 H new ATOM 0 HB3 PHE A 114 8.005 13.331 -4.397 1.00 62.03 H new ATOM 0 HD1 PHE A 114 6.899 14.697 -7.724 1.00 40.30 H new ATOM 0 HD2 PHE A 114 5.995 12.093 -4.416 1.00 73.12 H new ATOM 0 HE1 PHE A 114 4.677 14.203 -8.715 1.00 62.03 H new ATOM 0 HE2 PHE A 114 3.792 11.563 -5.431 1.00 41.41 H new ATOM 0 HZ PHE A 114 3.140 12.604 -7.595 1.00 40.20 H new ATOM 1345 N GLN A 115 7.454 16.061 -3.630 1.00 3.24 N ATOM 1346 CA GLN A 115 6.558 17.008 -2.996 1.00 32.25 C ATOM 1347 C GLN A 115 7.116 18.426 -3.047 1.00 11.22 C ATOM 1348 O GLN A 115 6.322 19.329 -3.231 1.00 54.43 O ATOM 1349 CB GLN A 115 6.154 16.548 -1.581 1.00 35.25 C ATOM 1350 CG GLN A 115 4.845 15.747 -1.689 1.00 51.52 C ATOM 1351 CD GLN A 115 4.131 15.462 -0.371 1.00 20.14 C ATOM 1352 OE1 GLN A 115 2.912 15.422 -0.364 1.00 41.52 O ATOM 1353 NE2 GLN A 115 4.815 15.227 0.735 1.00 35.23 N ATOM 0 H GLN A 115 7.912 15.413 -2.989 1.00 3.24 H new ATOM 0 HA GLN A 115 5.632 17.036 -3.570 1.00 32.25 H new ATOM 0 HB2 GLN A 115 6.940 15.933 -1.143 1.00 35.25 H new ATOM 0 HB3 GLN A 115 6.020 17.409 -0.926 1.00 35.25 H new ATOM 0 HG2 GLN A 115 4.161 16.291 -2.341 1.00 51.52 H new ATOM 0 HG3 GLN A 115 5.062 14.796 -2.176 1.00 51.52 H new ATOM 0 HE21 GLN A 115 5.834 15.262 0.721 1.00 35.23 H new ATOM 0 HE22 GLN A 115 4.324 15.010 1.602 1.00 35.23 H new