USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=7 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= -1.06 K(o=-1.7,f=0) USER MOD Set 1.2: A 108 ASN : amide:sc= -0.61 K(o=-1.7,f=0) USER MOD Set 2.1: A 88 TYR OH : rot 180:sc= 0.932 USER MOD Set 2.2: A 92 LYS NZ :NH3+ 162:sc= 1.08 (180deg=0) USER MOD Set 3.1: A 57 HIS : no HE2:sc= 0.339 K(o=1.6,f=-0.2) USER MOD Set 3.2: A 110 TYR OH : rot 15:sc= 1.23 USER MOD Single : A 51 ASN : amide:sc= -0.934 K(o=-0.93,f=-0.15) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc=-0.00564 X(o=-0.0056,f=0) 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=-0.00701 X(o=-0.007,f=-0.007) USER MOD Single : A 87 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.057) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= -0.0532 X(o=-0.053,f=0) USER MOD Single : A 101 ASN : amide:sc= -0.0828 X(o=-0.083,f=0) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 112 GLN : amide:sc= -0.778 X(o=-0.78,f=-1.1) USER MOD Single : A 115 GLN : amide:sc= -0.257 X(o=-0.26,f=0) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.734 9.998 -1.078 1.00 31.23 N ATOM 394 CA VAL A 50 3.161 9.716 -1.032 1.00 33.32 C ATOM 395 C VAL A 50 3.349 8.252 -1.418 1.00 3.10 C ATOM 396 O VAL A 50 4.074 7.970 -2.375 1.00 42.42 O ATOM 397 CB VAL A 50 3.722 10.056 0.369 1.00 52.31 C ATOM 398 CG1 VAL A 50 5.132 9.506 0.596 1.00 51.11 C ATOM 399 CG2 VAL A 50 3.679 11.573 0.603 1.00 12.43 C ATOM 0 HA VAL A 50 3.721 10.334 -1.734 1.00 33.32 H new ATOM 0 HB VAL A 50 3.081 9.562 1.100 1.00 52.31 H new ATOM 0 HG11 VAL A 50 5.471 9.777 1.596 1.00 51.11 H new ATOM 0 HG12 VAL A 50 5.119 8.420 0.499 1.00 51.11 H new ATOM 0 HG13 VAL A 50 5.811 9.929 -0.144 1.00 51.11 H new ATOM 0 HG21 VAL A 50 4.076 11.800 1.592 1.00 12.43 H new ATOM 0 HG22 VAL A 50 4.281 12.075 -0.154 1.00 12.43 H new ATOM 0 HG23 VAL A 50 2.649 11.922 0.537 1.00 12.43 H new ATOM 409 N ASN A 51 2.701 7.334 -0.693 1.00 3.51 N ATOM 410 CA ASN A 51 2.878 5.905 -0.850 1.00 25.14 C ATOM 411 C ASN A 51 2.495 5.433 -2.247 1.00 33.40 C ATOM 412 O ASN A 51 3.043 4.427 -2.677 1.00 11.13 O ATOM 413 CB ASN A 51 2.133 5.134 0.255 1.00 1.30 C ATOM 414 CG ASN A 51 0.627 4.974 0.070 1.00 53.21 C ATOM 415 OD1 ASN A 51 -0.141 5.523 0.850 1.00 71.01 O ATOM 416 ND2 ASN A 51 0.180 4.195 -0.902 1.00 63.44 N ATOM 0 H ASN A 51 2.027 7.579 0.032 1.00 3.51 H new ATOM 0 HA ASN A 51 3.940 5.687 -0.737 1.00 25.14 H new ATOM 0 HB2 ASN A 51 2.575 4.141 0.337 1.00 1.30 H new ATOM 0 HB3 ASN A 51 2.309 5.641 1.204 1.00 1.30 H new ATOM 0 HD21 ASN A 51 -0.822 4.042 -1.013 1.00 63.44 H new ATOM 0 HD22 ASN A 51 0.838 3.748 -1.540 1.00 63.44 H new ATOM 423 N GLU A 52 1.636 6.167 -2.961 1.00 12.34 N ATOM 424 CA GLU A 52 1.412 6.053 -4.402 1.00 33.34 C ATOM 425 C GLU A 52 2.761 6.005 -5.131 1.00 10.00 C ATOM 426 O GLU A 52 3.188 4.982 -5.673 1.00 42.25 O ATOM 427 CB GLU A 52 0.586 7.281 -4.871 1.00 70.12 C ATOM 428 CG GLU A 52 -0.923 7.046 -4.970 1.00 11.44 C ATOM 429 CD GLU A 52 -1.234 6.197 -6.204 1.00 22.12 C ATOM 430 OE1 GLU A 52 -1.074 4.963 -6.105 1.00 54.45 O ATOM 431 OE2 GLU A 52 -1.521 6.718 -7.301 1.00 3.10 O1- ATOM 0 H GLU A 52 1.054 6.886 -2.531 1.00 12.34 H new ATOM 0 HA GLU A 52 0.865 5.138 -4.629 1.00 33.34 H new ATOM 0 HB2 GLU A 52 0.766 8.106 -4.181 1.00 70.12 H new ATOM 0 HB3 GLU A 52 0.954 7.596 -5.847 1.00 70.12 H new ATOM 0 HG2 GLU A 52 -1.282 6.544 -4.072 1.00 11.44 H new ATOM 0 HG3 GLU A 52 -1.446 8.000 -5.032 1.00 11.44 H new ATOM 438 N TYR A 53 3.453 7.144 -5.103 1.00 50.24 N ATOM 439 CA TYR A 53 4.676 7.374 -5.844 1.00 64.33 C ATOM 440 C TYR A 53 5.741 6.367 -5.405 1.00 11.22 C ATOM 441 O TYR A 53 6.424 5.775 -6.246 1.00 53.32 O ATOM 442 CB TYR A 53 5.103 8.836 -5.622 1.00 24.24 C ATOM 443 CG TYR A 53 6.109 9.396 -6.612 1.00 14.24 C ATOM 444 CD1 TYR A 53 5.821 9.369 -7.990 1.00 22.52 C ATOM 445 CD2 TYR A 53 7.288 10.018 -6.159 1.00 71.42 C ATOM 446 CE1 TYR A 53 6.729 9.904 -8.919 1.00 2.30 C ATOM 447 CE2 TYR A 53 8.170 10.609 -7.083 1.00 73.32 C ATOM 448 CZ TYR A 53 7.912 10.524 -8.467 1.00 73.24 C ATOM 449 OH TYR A 53 8.819 11.019 -9.353 1.00 11.13 O ATOM 0 H TYR A 53 3.164 7.949 -4.547 1.00 50.24 H new ATOM 0 HA TYR A 53 4.530 7.223 -6.914 1.00 64.33 H new ATOM 0 HB2 TYR A 53 4.211 9.462 -5.648 1.00 24.24 H new ATOM 0 HB3 TYR A 53 5.523 8.922 -4.620 1.00 24.24 H new ATOM 0 HD1 TYR A 53 4.895 8.934 -8.335 1.00 22.52 H new ATOM 0 HD2 TYR A 53 7.515 10.042 -5.103 1.00 71.42 H new ATOM 0 HE1 TYR A 53 6.521 9.841 -9.977 1.00 2.30 H new ATOM 0 HE2 TYR A 53 9.048 11.130 -6.731 1.00 73.32 H new ATOM 0 HH TYR A 53 9.573 11.411 -8.865 1.00 11.13 H new ATOM 459 N LEU A 54 5.849 6.152 -4.086 1.00 42.42 N ATOM 460 CA LEU A 54 6.838 5.255 -3.492 1.00 10.30 C ATOM 461 C LEU A 54 6.586 3.788 -3.839 1.00 51.44 C ATOM 462 O LEU A 54 7.546 3.026 -3.922 1.00 24.50 O ATOM 463 CB LEU A 54 6.853 5.381 -1.960 1.00 1.30 C ATOM 464 CG LEU A 54 7.156 6.777 -1.391 1.00 43.25 C ATOM 465 CD1 LEU A 54 7.330 6.682 0.124 1.00 54.12 C ATOM 466 CD2 LEU A 54 8.399 7.403 -2.024 1.00 4.32 C ATOM 0 H LEU A 54 5.244 6.602 -3.399 1.00 42.42 H new ATOM 0 HA LEU A 54 7.797 5.559 -3.911 1.00 10.30 H new ATOM 0 HB2 LEU A 54 5.882 5.061 -1.582 1.00 1.30 H new ATOM 0 HB3 LEU A 54 7.593 4.684 -1.567 1.00 1.30 H new ATOM 0 HG LEU A 54 6.313 7.425 -1.631 1.00 43.25 H new ATOM 0 HD11 LEU A 54 7.545 7.671 0.528 1.00 54.12 H new ATOM 0 HD12 LEU A 54 6.414 6.298 0.572 1.00 54.12 H new ATOM 0 HD13 LEU A 54 8.156 6.009 0.354 1.00 54.12 H new ATOM 0 HD21 LEU A 54 8.572 8.388 -1.590 1.00 4.32 H new ATOM 0 HD22 LEU A 54 9.263 6.766 -1.835 1.00 4.32 H new ATOM 0 HD23 LEU A 54 8.249 7.502 -3.099 1.00 4.32 H new ATOM 478 N ALA A 55 5.325 3.371 -3.988 1.00 51.23 N ATOM 479 CA ALA A 55 4.992 1.994 -4.325 1.00 10.12 C ATOM 480 C ALA A 55 5.315 1.738 -5.791 1.00 4.44 C ATOM 481 O ALA A 55 5.935 0.725 -6.110 1.00 51.44 O ATOM 482 CB ALA A 55 3.514 1.715 -4.043 1.00 14.00 C ATOM 0 H ALA A 55 4.514 3.979 -3.878 1.00 51.23 H new ATOM 0 HA ALA A 55 5.586 1.321 -3.706 1.00 10.12 H new ATOM 0 HB1 ALA A 55 3.283 0.681 -4.301 1.00 14.00 H new ATOM 0 HB2 ALA A 55 3.308 1.880 -2.985 1.00 14.00 H new ATOM 0 HB3 ALA A 55 2.897 2.385 -4.642 1.00 14.00 H new ATOM 488 N GLN A 56 4.925 2.659 -6.676 1.00 72.35 N ATOM 489 CA GLN A 56 5.186 2.506 -8.101 1.00 22.40 C ATOM 490 C GLN A 56 6.677 2.562 -8.428 1.00 50.24 C ATOM 491 O GLN A 56 7.134 1.844 -9.325 1.00 3.12 O ATOM 492 CB GLN A 56 4.435 3.590 -8.875 1.00 32.41 C ATOM 493 CG GLN A 56 3.288 2.989 -9.668 1.00 31.33 C ATOM 494 CD GLN A 56 2.467 4.075 -10.352 1.00 25.11 C ATOM 495 OE1 GLN A 56 2.424 4.166 -11.575 1.00 62.25 O ATOM 496 NE2 GLN A 56 1.822 4.931 -9.584 1.00 13.43 N ATOM 0 H GLN A 56 4.429 3.515 -6.427 1.00 72.35 H new ATOM 0 HA GLN A 56 4.831 1.520 -8.400 1.00 22.40 H new ATOM 0 HB2 GLN A 56 4.051 4.338 -8.182 1.00 32.41 H new ATOM 0 HB3 GLN A 56 5.121 4.103 -9.550 1.00 32.41 H new ATOM 0 HG2 GLN A 56 3.680 2.300 -10.416 1.00 31.33 H new ATOM 0 HG3 GLN A 56 2.648 2.408 -9.004 1.00 31.33 H new ATOM 0 HE21 GLN A 56 1.868 4.841 -8.569 1.00 13.43 H new ATOM 0 HE22 GLN A 56 1.277 5.683 -10.005 1.00 13.43 H new ATOM 505 N HIS A 57 7.437 3.403 -7.722 1.00 25.24 N ATOM 506 CA HIS A 57 8.882 3.514 -7.924 1.00 5.04 C ATOM 507 C HIS A 57 9.646 2.444 -7.120 1.00 41.41 C ATOM 508 O HIS A 57 10.865 2.551 -6.988 1.00 30.54 O ATOM 509 CB HIS A 57 9.399 4.933 -7.581 1.00 25.31 C ATOM 510 CG HIS A 57 9.450 5.903 -8.738 1.00 45.25 C ATOM 511 ND1 HIS A 57 10.452 5.991 -9.687 1.00 70.44 N ATOM 512 CD2 HIS A 57 8.589 6.942 -8.968 1.00 51.12 C ATOM 513 CE1 HIS A 57 10.181 7.037 -10.480 1.00 33.22 C ATOM 514 NE2 HIS A 57 9.024 7.619 -10.113 1.00 70.31 N ATOM 0 H HIS A 57 7.070 4.022 -6.999 1.00 25.24 H new ATOM 0 HA HIS A 57 9.072 3.338 -8.983 1.00 5.04 H new ATOM 0 HB2 HIS A 57 8.762 5.355 -6.803 1.00 25.31 H new ATOM 0 HB3 HIS A 57 10.400 4.844 -7.159 1.00 25.31 H new ATOM 0 HD1 HIS A 57 11.256 5.369 -9.769 1.00 70.44 H new ATOM 0 HD2 HIS A 57 7.726 7.195 -8.371 1.00 51.12 H new ATOM 0 HE1 HIS A 57 10.804 7.367 -11.299 1.00 33.22 H new ATOM 522 N ASP A 58 8.965 1.446 -6.538 1.00 34.11 N ATOM 523 CA ASP A 58 9.599 0.423 -5.700 1.00 65.24 C ATOM 524 C ASP A 58 10.817 -0.179 -6.376 1.00 42.35 C ATOM 525 O ASP A 58 11.816 -0.366 -5.695 1.00 13.00 O ATOM 526 CB ASP A 58 8.610 -0.688 -5.334 1.00 45.11 C ATOM 527 CG ASP A 58 9.287 -1.968 -4.798 1.00 45.42 C ATOM 528 OD1 ASP A 58 9.589 -2.867 -5.617 1.00 12.44 O ATOM 529 OD2 ASP A 58 9.445 -2.136 -3.566 1.00 13.14 O1- ATOM 0 H ASP A 58 7.957 1.327 -6.637 1.00 34.11 H new ATOM 0 HA ASP A 58 9.922 0.922 -4.786 1.00 65.24 H new ATOM 0 HB2 ASP A 58 7.916 -0.312 -4.582 1.00 45.11 H new ATOM 0 HB3 ASP A 58 8.019 -0.941 -6.214 1.00 45.11 H new ATOM 534 N GLY A 59 10.751 -0.424 -7.688 1.00 3.12 N ATOM 535 CA GLY A 59 11.823 -1.011 -8.481 1.00 51.23 C ATOM 536 C GLY A 59 13.098 -0.181 -8.381 1.00 23.30 C ATOM 537 O GLY A 59 14.154 -0.684 -8.004 1.00 72.54 O ATOM 0 H GLY A 59 9.921 -0.210 -8.241 1.00 3.12 H new ATOM 0 HA2 GLY A 59 12.019 -2.027 -8.138 1.00 51.23 H new ATOM 0 HA3 GLY A 59 11.512 -1.081 -9.523 1.00 51.23 H new ATOM 541 N GLU A 60 12.995 1.108 -8.694 1.00 54.21 N ATOM 542 CA GLU A 60 14.099 2.051 -8.638 1.00 50.13 C ATOM 543 C GLU A 60 14.633 2.167 -7.210 1.00 30.33 C ATOM 544 O GLU A 60 15.838 2.081 -6.991 1.00 51.35 O ATOM 545 CB GLU A 60 13.588 3.386 -9.187 1.00 14.33 C ATOM 546 CG GLU A 60 14.676 4.459 -9.298 1.00 32.22 C ATOM 547 CD GLU A 60 14.151 5.742 -9.949 1.00 34.44 C ATOM 548 OE1 GLU A 60 13.100 5.690 -10.636 1.00 30.13 O1- ATOM 549 OE2 GLU A 60 14.772 6.808 -9.750 1.00 73.45 O ATOM 0 H GLU A 60 12.119 1.532 -9.000 1.00 54.21 H new ATOM 0 HA GLU A 60 14.940 1.714 -9.244 1.00 50.13 H new ATOM 0 HB2 GLU A 60 13.150 3.221 -10.171 1.00 14.33 H new ATOM 0 HB3 GLU A 60 12.791 3.754 -8.541 1.00 14.33 H new ATOM 0 HG2 GLU A 60 15.062 4.688 -8.305 1.00 32.22 H new ATOM 0 HG3 GLU A 60 15.510 4.071 -9.883 1.00 32.22 H new ATOM 556 N ILE A 61 13.745 2.324 -6.227 1.00 33.43 N ATOM 557 CA ILE A 61 14.113 2.455 -4.822 1.00 63.11 C ATOM 558 C ILE A 61 14.861 1.194 -4.368 1.00 24.14 C ATOM 559 O ILE A 61 15.903 1.297 -3.714 1.00 65.12 O ATOM 560 CB ILE A 61 12.864 2.733 -3.951 1.00 72.32 C ATOM 561 CG1 ILE A 61 12.127 4.033 -4.352 1.00 24.20 C ATOM 562 CG2 ILE A 61 13.257 2.840 -2.467 1.00 12.32 C ATOM 563 CD1 ILE A 61 10.709 4.097 -3.767 1.00 52.23 C ATOM 0 H ILE A 61 12.739 2.364 -6.389 1.00 33.43 H new ATOM 0 HA ILE A 61 14.780 3.308 -4.700 1.00 63.11 H new ATOM 0 HB ILE A 61 12.190 1.893 -4.115 1.00 72.32 H new ATOM 0 HG12 ILE A 61 12.700 4.895 -4.008 1.00 24.20 H new ATOM 0 HG13 ILE A 61 12.074 4.098 -5.439 1.00 24.20 H new ATOM 0 HG21 ILE A 61 12.367 3.036 -1.868 1.00 12.32 H new ATOM 0 HG22 ILE A 61 13.714 1.905 -2.143 1.00 12.32 H new ATOM 0 HG23 ILE A 61 13.968 3.655 -2.337 1.00 12.32 H new ATOM 0 HD11 ILE A 61 10.230 5.027 -4.075 1.00 52.23 H new ATOM 0 HD12 ILE A 61 10.127 3.251 -4.131 1.00 52.23 H new ATOM 0 HD13 ILE A 61 10.762 4.059 -2.679 1.00 52.23 H new ATOM 575 N ARG A 62 14.330 0.001 -4.661 1.00 63.45 N ATOM 576 CA ARG A 62 14.956 -1.244 -4.242 1.00 64.22 C ATOM 577 C ARG A 62 16.283 -1.431 -4.950 1.00 5.10 C ATOM 578 O ARG A 62 17.195 -1.949 -4.315 1.00 62.24 O ATOM 579 CB ARG A 62 14.041 -2.473 -4.403 1.00 30.52 C ATOM 580 CG ARG A 62 13.772 -2.922 -5.851 1.00 1.04 C ATOM 581 CD ARG A 62 13.094 -4.289 -5.966 1.00 2.20 C ATOM 582 NE ARG A 62 13.931 -5.359 -5.400 1.00 11.33 N ATOM 583 CZ ARG A 62 15.140 -5.746 -5.827 1.00 53.43 C ATOM 584 NH1 ARG A 62 15.657 -5.304 -6.970 1.00 13.23 N1+ ATOM 585 NH2 ARG A 62 15.836 -6.581 -5.071 1.00 13.01 N ATOM 0 H ARG A 62 13.466 -0.121 -5.188 1.00 63.45 H new ATOM 0 HA ARG A 62 15.141 -1.162 -3.171 1.00 64.22 H new ATOM 0 HB2 ARG A 62 14.486 -3.307 -3.860 1.00 30.52 H new ATOM 0 HB3 ARG A 62 13.085 -2.256 -3.926 1.00 30.52 H new ATOM 0 HG2 ARG A 62 13.146 -2.176 -6.341 1.00 1.04 H new ATOM 0 HG3 ARG A 62 14.717 -2.951 -6.393 1.00 1.04 H new ATOM 0 HD2 ARG A 62 12.135 -4.265 -5.449 1.00 2.20 H new ATOM 0 HD3 ARG A 62 12.886 -4.505 -7.014 1.00 2.20 H new ATOM 0 HE ARG A 62 13.550 -5.859 -4.597 1.00 11.33 H new ATOM 0 HH11 ARG A 62 15.130 -4.651 -7.549 1.00 13.23 H new ATOM 0 HH12 ARG A 62 16.581 -5.618 -7.267 1.00 13.23 H new ATOM 0 HH21 ARG A 62 15.449 -6.913 -4.188 1.00 13.01 H new ATOM 0 HH22 ARG A 62 16.760 -6.892 -5.372 1.00 13.01 H new ATOM 599 N ALA A 63 16.400 -1.038 -6.220 1.00 25.11 N ATOM 600 CA ALA A 63 17.631 -1.148 -6.977 1.00 65.35 C ATOM 601 C ALA A 63 18.687 -0.259 -6.325 1.00 34.43 C ATOM 602 O ALA A 63 19.798 -0.720 -6.060 1.00 23.41 O ATOM 603 CB ALA A 63 17.382 -0.756 -8.441 1.00 25.30 C ATOM 0 H ALA A 63 15.629 -0.631 -6.750 1.00 25.11 H new ATOM 0 HA ALA A 63 17.991 -2.177 -6.973 1.00 65.35 H new ATOM 0 HB1 ALA A 63 18.312 -0.841 -9.004 1.00 25.30 H new ATOM 0 HB2 ALA A 63 16.634 -1.421 -8.873 1.00 25.30 H new ATOM 0 HB3 ALA A 63 17.023 0.272 -8.486 1.00 25.30 H new ATOM 609 N GLU A 64 18.338 0.998 -6.061 1.00 32.32 N ATOM 610 CA GLU A 64 19.237 2.004 -5.523 1.00 41.33 C ATOM 611 C GLU A 64 19.700 1.620 -4.115 1.00 33.24 C ATOM 612 O GLU A 64 20.879 1.756 -3.792 1.00 70.23 O ATOM 613 CB GLU A 64 18.503 3.355 -5.562 1.00 22.22 C ATOM 614 CG GLU A 64 19.318 4.550 -5.043 1.00 2.03 C ATOM 615 CD GLU A 64 20.706 4.748 -5.662 1.00 30.11 C ATOM 616 OE1 GLU A 64 21.030 4.173 -6.727 1.00 42.12 O ATOM 617 OE2 GLU A 64 21.522 5.452 -5.021 1.00 73.44 O1- ATOM 0 H GLU A 64 17.394 1.350 -6.222 1.00 32.32 H new ATOM 0 HA GLU A 64 20.145 2.078 -6.122 1.00 41.33 H new ATOM 0 HB2 GLU A 64 18.201 3.558 -6.590 1.00 22.22 H new ATOM 0 HB3 GLU A 64 17.590 3.273 -4.972 1.00 22.22 H new ATOM 0 HG2 GLU A 64 18.737 5.457 -5.209 1.00 2.03 H new ATOM 0 HG3 GLU A 64 19.437 4.440 -3.965 1.00 2.03 H new ATOM 624 N ALA A 65 18.792 1.099 -3.283 1.00 2.14 N ATOM 625 CA ALA A 65 19.121 0.571 -1.967 1.00 71.15 C ATOM 626 C ALA A 65 19.967 -0.703 -2.076 1.00 11.13 C ATOM 627 O ALA A 65 20.950 -0.839 -1.360 1.00 61.14 O ATOM 628 CB ALA A 65 17.831 0.304 -1.184 1.00 50.12 C ATOM 0 H ALA A 65 17.800 1.034 -3.512 1.00 2.14 H new ATOM 0 HA ALA A 65 19.716 1.311 -1.432 1.00 71.15 H new ATOM 0 HB1 ALA A 65 18.079 -0.091 -0.199 1.00 50.12 H new ATOM 0 HB2 ALA A 65 17.274 1.234 -1.072 1.00 50.12 H new ATOM 0 HB3 ALA A 65 17.222 -0.421 -1.723 1.00 50.12 H new ATOM 634 N ALA A 66 19.605 -1.642 -2.958 1.00 25.33 N ATOM 635 CA ALA A 66 20.365 -2.873 -3.170 1.00 70.22 C ATOM 636 C ALA A 66 21.746 -2.610 -3.779 1.00 32.52 C ATOM 637 O ALA A 66 22.587 -3.512 -3.761 1.00 73.54 O ATOM 638 CB ALA A 66 19.587 -3.842 -4.070 1.00 14.03 C ATOM 0 H ALA A 66 18.774 -1.566 -3.545 1.00 25.33 H new ATOM 0 HA ALA A 66 20.512 -3.321 -2.187 1.00 70.22 H new ATOM 0 HB1 ALA A 66 20.170 -4.751 -4.215 1.00 14.03 H new ATOM 0 HB2 ALA A 66 18.636 -4.092 -3.599 1.00 14.03 H new ATOM 0 HB3 ALA A 66 19.401 -3.372 -5.036 1.00 14.03 H new ATOM 644 N ALA A 67 21.965 -1.421 -4.343 1.00 63.41 N ATOM 645 CA ALA A 67 23.260 -0.961 -4.807 1.00 31.24 C ATOM 646 C ALA A 67 24.066 -0.212 -3.740 1.00 23.43 C ATOM 647 O ALA A 67 25.241 0.089 -4.007 1.00 70.20 O ATOM 648 CB ALA A 67 23.041 -0.065 -6.031 1.00 25.43 C ATOM 0 H ALA A 67 21.221 -0.738 -4.490 1.00 63.41 H new ATOM 0 HA ALA A 67 23.853 -1.840 -5.060 1.00 31.24 H new ATOM 0 HB1 ALA A 67 24.003 0.293 -6.397 1.00 25.43 H new ATOM 0 HB2 ALA A 67 22.544 -0.636 -6.815 1.00 25.43 H new ATOM 0 HB3 ALA A 67 22.420 0.786 -5.752 1.00 25.43 H new ATOM 654 N ASP A 68 23.493 0.147 -2.589 1.00 62.54 N ATOM 655 CA ASP A 68 24.214 1.014 -1.650 1.00 52.13 C ATOM 656 C ASP A 68 25.254 0.199 -0.890 1.00 12.31 C ATOM 657 O ASP A 68 24.980 -0.960 -0.572 1.00 2.22 O ATOM 658 CB ASP A 68 23.279 1.708 -0.640 1.00 30.52 C ATOM 659 CG ASP A 68 23.491 1.339 0.826 1.00 62.40 C ATOM 660 OD1 ASP A 68 22.866 0.394 1.333 1.00 34.45 O1- ATOM 661 OD2 ASP A 68 24.276 2.063 1.480 1.00 30.34 O ATOM 0 H ASP A 68 22.561 -0.138 -2.289 1.00 62.54 H new ATOM 0 HA ASP A 68 24.693 1.793 -2.243 1.00 52.13 H new ATOM 0 HB2 ASP A 68 23.399 2.786 -0.744 1.00 30.52 H new ATOM 0 HB3 ASP A 68 22.249 1.475 -0.908 1.00 30.52 H new ATOM 666 N PRO A 69 26.419 0.775 -0.564 1.00 30.34 N ATOM 667 CA PRO A 69 27.533 0.050 0.027 1.00 45.03 C ATOM 668 C PRO A 69 27.180 -0.516 1.387 1.00 22.42 C ATOM 669 O PRO A 69 27.767 -1.520 1.763 1.00 33.43 O ATOM 670 CB PRO A 69 28.684 1.028 0.142 1.00 5.25 C ATOM 671 CG PRO A 69 27.952 2.355 0.241 1.00 65.40 C ATOM 672 CD PRO A 69 26.730 2.187 -0.647 1.00 44.03 C ATOM 0 HA PRO A 69 27.797 -0.801 -0.600 1.00 45.03 H new ATOM 0 HB2 PRO A 69 29.300 0.834 1.020 1.00 5.25 H new ATOM 0 HB3 PRO A 69 29.343 0.988 -0.725 1.00 5.25 H new ATOM 0 HG2 PRO A 69 27.667 2.575 1.270 1.00 65.40 H new ATOM 0 HG3 PRO A 69 28.579 3.180 -0.099 1.00 65.40 H new ATOM 0 HD2 PRO A 69 25.898 2.799 -0.299 1.00 44.03 H new ATOM 0 HD3 PRO A 69 26.939 2.489 -1.673 1.00 44.03 H new ATOM 680 N ALA A 70 26.236 0.077 2.118 1.00 22.14 N ATOM 681 CA ALA A 70 25.819 -0.459 3.387 1.00 65.20 C ATOM 682 C ALA A 70 25.166 -1.823 3.175 1.00 65.33 C ATOM 683 O ALA A 70 25.614 -2.801 3.777 1.00 41.22 O ATOM 684 CB ALA A 70 24.909 0.546 4.094 1.00 53.14 C ATOM 0 H ALA A 70 25.752 0.931 1.841 1.00 22.14 H new ATOM 0 HA ALA A 70 26.677 -0.619 4.040 1.00 65.20 H new ATOM 0 HB1 ALA A 70 24.594 0.139 5.055 1.00 53.14 H new ATOM 0 HB2 ALA A 70 25.452 1.478 4.255 1.00 53.14 H new ATOM 0 HB3 ALA A 70 24.032 0.739 3.477 1.00 53.14 H new ATOM 690 N VAL A 71 24.158 -1.918 2.298 1.00 5.35 N ATOM 691 CA VAL A 71 23.505 -3.196 2.004 1.00 45.21 C ATOM 692 C VAL A 71 24.513 -4.164 1.388 1.00 2.04 C ATOM 693 O VAL A 71 24.719 -5.263 1.897 1.00 21.13 O ATOM 694 CB VAL A 71 22.307 -2.950 1.074 1.00 64.54 C ATOM 695 CG1 VAL A 71 21.705 -4.244 0.489 1.00 3.10 C ATOM 696 CG2 VAL A 71 21.170 -2.268 1.854 1.00 50.44 C ATOM 0 H VAL A 71 23.779 -1.125 1.781 1.00 5.35 H new ATOM 0 HA VAL A 71 23.134 -3.650 2.923 1.00 45.21 H new ATOM 0 HB VAL A 71 22.694 -2.335 0.262 1.00 64.54 H new ATOM 0 HG11 VAL A 71 20.864 -3.994 -0.158 1.00 3.10 H new ATOM 0 HG12 VAL A 71 22.464 -4.769 -0.090 1.00 3.10 H new ATOM 0 HG13 VAL A 71 21.361 -4.885 1.301 1.00 3.10 H new ATOM 0 HG21 VAL A 71 20.324 -2.097 1.188 1.00 50.44 H new ATOM 0 HG22 VAL A 71 20.859 -2.909 2.679 1.00 50.44 H new ATOM 0 HG23 VAL A 71 21.520 -1.314 2.248 1.00 50.44 H new ATOM 706 N VAL A 72 25.159 -3.718 0.310 1.00 33.44 N ATOM 707 CA VAL A 72 26.191 -4.397 -0.451 1.00 50.30 C ATOM 708 C VAL A 72 27.229 -5.045 0.461 1.00 5.25 C ATOM 709 O VAL A 72 27.381 -6.270 0.448 1.00 30.33 O ATOM 710 CB VAL A 72 26.723 -3.323 -1.426 1.00 23.43 C ATOM 711 CG1 VAL A 72 28.063 -3.468 -2.133 1.00 11.23 C ATOM 712 CG2 VAL A 72 25.692 -3.132 -2.562 1.00 51.12 C ATOM 0 H VAL A 72 24.952 -2.798 -0.079 1.00 33.44 H new ATOM 0 HA VAL A 72 25.828 -5.253 -1.020 1.00 50.30 H new ATOM 0 HB VAL A 72 26.884 -2.502 -0.727 1.00 23.43 H new ATOM 0 HG11 VAL A 72 28.235 -2.599 -2.768 1.00 11.23 H new ATOM 0 HG12 VAL A 72 28.859 -3.539 -1.392 1.00 11.23 H new ATOM 0 HG13 VAL A 72 28.056 -4.370 -2.746 1.00 11.23 H new ATOM 0 HG21 VAL A 72 26.054 -2.376 -3.259 1.00 51.12 H new ATOM 0 HG22 VAL A 72 25.553 -4.075 -3.090 1.00 51.12 H new ATOM 0 HG23 VAL A 72 24.740 -2.810 -2.139 1.00 51.12 H new ATOM 722 N ALA A 73 27.915 -4.241 1.269 1.00 23.45 N ATOM 723 CA ALA A 73 29.054 -4.695 2.053 1.00 24.42 C ATOM 724 C ALA A 73 28.582 -5.561 3.217 1.00 25.31 C ATOM 725 O ALA A 73 29.181 -6.615 3.471 1.00 14.31 O ATOM 726 CB ALA A 73 29.895 -3.520 2.564 1.00 31.43 C ATOM 0 H ALA A 73 27.694 -3.254 1.397 1.00 23.45 H new ATOM 0 HA ALA A 73 29.690 -5.293 1.400 1.00 24.42 H new ATOM 0 HB1 ALA A 73 30.736 -3.900 3.145 1.00 31.43 H new ATOM 0 HB2 ALA A 73 30.269 -2.945 1.717 1.00 31.43 H new ATOM 0 HB3 ALA A 73 29.279 -2.879 3.194 1.00 31.43 H new ATOM 732 N ALA A 74 27.513 -5.145 3.911 1.00 65.42 N ATOM 733 CA ALA A 74 26.993 -5.904 5.033 1.00 32.52 C ATOM 734 C ALA A 74 26.581 -7.294 4.560 1.00 31.31 C ATOM 735 O ALA A 74 27.050 -8.271 5.128 1.00 21.31 O ATOM 736 CB ALA A 74 25.833 -5.175 5.711 1.00 34.42 C ATOM 0 H ALA A 74 27.000 -4.287 3.708 1.00 65.42 H new ATOM 0 HA ALA A 74 27.778 -6.008 5.782 1.00 32.52 H new ATOM 0 HB1 ALA A 74 25.467 -5.771 6.547 1.00 34.42 H new ATOM 0 HB2 ALA A 74 26.176 -4.208 6.078 1.00 34.42 H new ATOM 0 HB3 ALA A 74 25.027 -5.026 4.992 1.00 34.42 H new ATOM 742 N LYS A 75 25.764 -7.402 3.505 1.00 45.13 N ATOM 743 CA LYS A 75 25.323 -8.675 2.931 1.00 1.12 C ATOM 744 C LYS A 75 26.521 -9.527 2.538 1.00 25.32 C ATOM 745 O LYS A 75 26.547 -10.706 2.879 1.00 44.03 O ATOM 746 CB LYS A 75 24.379 -8.414 1.750 1.00 53.12 C ATOM 747 CG LYS A 75 23.442 -9.596 1.436 1.00 45.04 C ATOM 748 CD LYS A 75 24.070 -10.806 0.736 1.00 51.03 C ATOM 749 CE LYS A 75 24.741 -10.393 -0.578 1.00 23.11 C ATOM 750 NZ LYS A 75 25.312 -11.526 -1.331 1.00 2.24 N1+ ATOM 0 H LYS A 75 25.385 -6.590 3.018 1.00 45.13 H new ATOM 0 HA LYS A 75 24.766 -9.239 3.679 1.00 1.12 H new ATOM 0 HB2 LYS A 75 23.777 -7.531 1.965 1.00 53.12 H new ATOM 0 HB3 LYS A 75 24.973 -8.187 0.865 1.00 53.12 H new ATOM 0 HG2 LYS A 75 22.999 -9.937 2.372 1.00 45.04 H new ATOM 0 HG3 LYS A 75 22.627 -9.228 0.813 1.00 45.04 H new ATOM 0 HD2 LYS A 75 24.805 -11.270 1.394 1.00 51.03 H new ATOM 0 HD3 LYS A 75 23.303 -11.554 0.537 1.00 51.03 H new ATOM 0 HE2 LYS A 75 24.010 -9.883 -1.205 1.00 23.11 H new ATOM 0 HE3 LYS A 75 25.532 -9.675 -0.362 1.00 23.11 H new ATOM 0 HZ1 LYS A 75 25.749 -11.175 -2.207 1.00 2.24 H new ATOM 0 HZ2 LYS A 75 26.033 -12.001 -0.750 1.00 2.24 H new ATOM 0 HZ3 LYS A 75 24.557 -12.202 -1.567 1.00 2.24 H new ATOM 764 N ALA A 76 27.496 -8.969 1.818 1.00 31.22 N ATOM 765 CA ALA A 76 28.661 -9.730 1.375 1.00 23.12 C ATOM 766 C ALA A 76 29.371 -10.384 2.568 1.00 1.22 C ATOM 767 O ALA A 76 29.714 -11.566 2.508 1.00 51.32 O ATOM 768 CB ALA A 76 29.599 -8.817 0.583 1.00 13.45 C ATOM 0 H ALA A 76 27.500 -7.991 1.530 1.00 31.22 H new ATOM 0 HA ALA A 76 28.337 -10.537 0.718 1.00 23.12 H new ATOM 0 HB1 ALA A 76 30.468 -9.386 0.253 1.00 13.45 H new ATOM 0 HB2 ALA A 76 29.073 -8.421 -0.286 1.00 13.45 H new ATOM 0 HB3 ALA A 76 29.925 -7.992 1.217 1.00 13.45 H new ATOM 774 N ALA A 77 29.552 -9.639 3.664 1.00 44.02 N ATOM 775 CA ALA A 77 30.132 -10.182 4.886 1.00 63.42 C ATOM 776 C ALA A 77 29.187 -11.184 5.573 1.00 2.02 C ATOM 777 O ALA A 77 29.638 -12.237 6.019 1.00 44.24 O ATOM 778 CB ALA A 77 30.504 -9.022 5.809 1.00 44.23 C ATOM 0 H ALA A 77 29.301 -8.652 3.724 1.00 44.02 H new ATOM 0 HA ALA A 77 31.032 -10.745 4.638 1.00 63.42 H new ATOM 0 HB1 ALA A 77 30.940 -9.414 6.728 1.00 44.23 H new ATOM 0 HB2 ALA A 77 31.228 -8.378 5.310 1.00 44.23 H new ATOM 0 HB3 ALA A 77 29.610 -8.446 6.048 1.00 44.23 H new ATOM 784 N LEU A 78 27.883 -10.894 5.637 1.00 50.11 N ATOM 785 CA LEU A 78 26.838 -11.743 6.220 1.00 41.02 C ATOM 786 C LEU A 78 26.927 -13.140 5.625 1.00 11.15 C ATOM 787 O LEU A 78 26.950 -14.126 6.356 1.00 63.22 O ATOM 788 CB LEU A 78 25.445 -11.134 5.945 1.00 53.12 C ATOM 789 CG LEU A 78 24.384 -11.189 7.059 1.00 33.12 C ATOM 790 CD1 LEU A 78 23.085 -10.610 6.493 1.00 61.40 C ATOM 791 CD2 LEU A 78 24.064 -12.521 7.710 1.00 65.43 C ATOM 0 H LEU A 78 27.510 -10.020 5.266 1.00 50.11 H new ATOM 0 HA LEU A 78 26.984 -11.804 7.298 1.00 41.02 H new ATOM 0 HB2 LEU A 78 25.588 -10.088 5.676 1.00 53.12 H new ATOM 0 HB3 LEU A 78 25.032 -11.635 5.069 1.00 53.12 H new ATOM 0 HG LEU A 78 24.837 -10.621 7.872 1.00 33.12 H new ATOM 0 HD11 LEU A 78 22.311 -10.635 7.260 1.00 61.40 H new ATOM 0 HD12 LEU A 78 23.252 -9.580 6.179 1.00 61.40 H new ATOM 0 HD13 LEU A 78 22.766 -11.203 5.636 1.00 61.40 H new ATOM 0 HD21 LEU A 78 23.297 -12.379 8.472 1.00 65.43 H new ATOM 0 HD22 LEU A 78 23.700 -13.217 6.954 1.00 65.43 H new ATOM 0 HD23 LEU A 78 24.964 -12.925 8.173 1.00 65.43 H new ATOM 803 N ASP A 79 27.033 -13.211 4.300 1.00 31.41 N ATOM 804 CA ASP A 79 27.081 -14.433 3.509 1.00 1.33 C ATOM 805 C ASP A 79 28.318 -15.274 3.845 1.00 14.04 C ATOM 806 O ASP A 79 28.273 -16.505 3.759 1.00 22.41 O ATOM 807 CB ASP A 79 27.049 -14.031 2.025 1.00 61.30 C ATOM 808 CG ASP A 79 27.253 -15.209 1.074 1.00 62.34 C ATOM 809 OD1 ASP A 79 28.418 -15.597 0.849 1.00 25.12 O ATOM 810 OD2 ASP A 79 26.240 -15.732 0.538 1.00 71.14 O1- ATOM 0 H ASP A 79 27.091 -12.373 3.722 1.00 31.41 H new ATOM 0 HA ASP A 79 26.222 -15.063 3.740 1.00 1.33 H new ATOM 0 HB2 ASP A 79 26.092 -13.557 1.805 1.00 61.30 H new ATOM 0 HB3 ASP A 79 27.823 -13.286 1.841 1.00 61.30 H new ATOM 815 N ALA A 80 29.402 -14.646 4.302 1.00 61.24 N ATOM 816 CA ALA A 80 30.649 -15.304 4.637 1.00 63.44 C ATOM 817 C ALA A 80 30.632 -15.781 6.093 1.00 50.12 C ATOM 818 O ALA A 80 31.520 -16.538 6.492 1.00 5.23 O ATOM 819 CB ALA A 80 31.799 -14.322 4.384 1.00 42.20 C ATOM 0 H ALA A 80 29.429 -13.637 4.451 1.00 61.24 H new ATOM 0 HA ALA A 80 30.786 -16.187 4.012 1.00 63.44 H new ATOM 0 HB1 ALA A 80 32.747 -14.800 4.631 1.00 42.20 H new ATOM 0 HB2 ALA A 80 31.803 -14.029 3.334 1.00 42.20 H new ATOM 0 HB3 ALA A 80 31.666 -13.437 5.007 1.00 42.20 H new ATOM 825 N VAL A 81 29.646 -15.361 6.891 1.00 10.23 N ATOM 826 CA VAL A 81 29.658 -15.464 8.341 1.00 63.50 C ATOM 827 C VAL A 81 28.264 -15.928 8.820 1.00 25.15 C ATOM 828 O VAL A 81 27.853 -15.683 9.956 1.00 71.14 O ATOM 829 CB VAL A 81 30.165 -14.105 8.899 1.00 61.53 C ATOM 830 CG1 VAL A 81 30.307 -14.026 10.425 1.00 61.42 C ATOM 831 CG2 VAL A 81 31.557 -13.713 8.356 1.00 42.00 C ATOM 0 H VAL A 81 28.796 -14.929 6.529 1.00 10.23 H new ATOM 0 HA VAL A 81 30.343 -16.220 8.726 1.00 63.50 H new ATOM 0 HB VAL A 81 29.376 -13.432 8.563 1.00 61.53 H new ATOM 0 HG11 VAL A 81 30.667 -13.036 10.706 1.00 61.42 H new ATOM 0 HG12 VAL A 81 29.338 -14.205 10.890 1.00 61.42 H new ATOM 0 HG13 VAL A 81 31.017 -14.780 10.764 1.00 61.42 H new ATOM 0 HG21 VAL A 81 31.857 -12.755 8.781 1.00 42.00 H new ATOM 0 HG22 VAL A 81 32.284 -14.477 8.633 1.00 42.00 H new ATOM 0 HG23 VAL A 81 31.514 -13.630 7.270 1.00 42.00 H new ATOM 841 N GLU A 82 27.436 -16.474 7.930 1.00 43.40 N ATOM 842 CA GLU A 82 26.038 -16.768 8.227 1.00 5.25 C ATOM 843 C GLU A 82 25.925 -17.972 9.183 1.00 44.11 C ATOM 844 O GLU A 82 26.908 -18.527 9.687 1.00 32.31 O ATOM 845 CB GLU A 82 25.221 -16.962 6.926 1.00 5.05 C ATOM 846 CG GLU A 82 23.848 -16.260 6.982 1.00 74.50 C ATOM 847 CD GLU A 82 22.643 -17.170 7.252 1.00 5.43 C ATOM 848 OE1 GLU A 82 22.334 -17.402 8.436 1.00 11.02 O1- ATOM 849 OE2 GLU A 82 21.950 -17.604 6.299 1.00 1.33 O ATOM 0 H GLU A 82 27.718 -16.725 6.982 1.00 43.40 H new ATOM 0 HA GLU A 82 25.604 -15.911 8.742 1.00 5.25 H new ATOM 0 HB2 GLU A 82 25.790 -16.573 6.082 1.00 5.05 H new ATOM 0 HB3 GLU A 82 25.074 -18.027 6.748 1.00 5.05 H new ATOM 0 HG2 GLU A 82 23.883 -15.496 7.758 1.00 74.50 H new ATOM 0 HG3 GLU A 82 23.686 -15.745 6.035 1.00 74.50 H new ATOM 856 N GLY A 83 24.694 -18.387 9.447 1.00 61.22 N ATOM 857 CA GLY A 83 24.366 -19.646 10.080 1.00 31.12 C ATOM 858 C GLY A 83 24.452 -19.572 11.597 1.00 71.53 C ATOM 859 O GLY A 83 24.365 -20.598 12.262 1.00 53.13 O ATOM 0 H GLY A 83 23.870 -17.832 9.216 1.00 61.22 H new ATOM 0 HA2 GLY A 83 23.358 -19.944 9.790 1.00 31.12 H new ATOM 0 HA3 GLY A 83 25.044 -20.419 9.718 1.00 31.12 H new ATOM 863 N GLY A 84 24.646 -18.370 12.144 1.00 41.24 N ATOM 864 CA GLY A 84 25.009 -18.195 13.536 1.00 30.45 C ATOM 865 C GLY A 84 26.507 -18.399 13.731 1.00 65.53 C ATOM 866 O GLY A 84 26.913 -18.966 14.746 1.00 41.33 O ATOM 0 H GLY A 84 24.554 -17.496 11.627 1.00 41.24 H new ATOM 0 HA2 GLY A 84 24.727 -17.196 13.868 1.00 30.45 H new ATOM 0 HA3 GLY A 84 24.457 -18.904 14.153 1.00 30.45 H new ATOM 870 N SER A 85 27.356 -17.958 12.791 1.00 22.52 N ATOM 871 CA SER A 85 28.786 -17.816 13.079 1.00 5.15 C ATOM 872 C SER A 85 28.975 -16.819 14.237 1.00 45.02 C ATOM 873 O SER A 85 28.044 -16.095 14.608 1.00 53.00 O ATOM 874 CB SER A 85 29.508 -17.358 11.809 1.00 32.34 C ATOM 875 OG SER A 85 30.918 -17.453 11.886 1.00 4.34 O ATOM 0 H SER A 85 27.082 -17.699 11.843 1.00 22.52 H new ATOM 0 HA SER A 85 29.214 -18.770 13.387 1.00 5.15 H new ATOM 0 HB2 SER A 85 29.159 -17.957 10.968 1.00 32.34 H new ATOM 0 HB3 SER A 85 29.234 -16.324 11.600 1.00 32.34 H new ATOM 0 HG SER A 85 31.313 -17.147 11.043 1.00 4.34 H new ATOM 881 N HIS A 86 30.179 -16.738 14.810 1.00 11.34 N ATOM 882 CA HIS A 86 30.439 -15.881 15.965 1.00 32.22 C ATOM 883 C HIS A 86 30.009 -14.437 15.703 1.00 30.52 C ATOM 884 O HIS A 86 29.295 -13.861 16.518 1.00 11.01 O ATOM 885 CB HIS A 86 31.916 -15.939 16.362 1.00 3.21 C ATOM 886 CG HIS A 86 32.367 -17.318 16.761 1.00 43.43 C ATOM 887 ND1 HIS A 86 31.814 -18.106 17.748 1.00 70.53 N ATOM 888 CD2 HIS A 86 33.396 -18.013 16.192 1.00 53.33 C ATOM 889 CE1 HIS A 86 32.513 -19.255 17.782 1.00 4.31 C ATOM 890 NE2 HIS A 86 33.497 -19.236 16.864 1.00 31.33 N ATOM 0 H HIS A 86 30.993 -17.261 14.488 1.00 11.34 H new ATOM 0 HA HIS A 86 29.841 -16.259 16.794 1.00 32.22 H new ATOM 0 HB2 HIS A 86 32.524 -15.592 15.527 1.00 3.21 H new ATOM 0 HB3 HIS A 86 32.090 -15.252 17.190 1.00 3.21 H new ATOM 0 HD2 HIS A 86 34.017 -17.680 15.374 1.00 53.33 H new ATOM 0 HE1 HIS A 86 32.313 -20.078 18.452 1.00 4.31 H new ATOM 0 HE2 HIS A 86 34.183 -19.971 16.692 1.00 31.33 H new ATOM 898 N ASN A 87 30.384 -13.874 14.555 1.00 30.43 N ATOM 899 CA ASN A 87 30.072 -12.497 14.163 1.00 5.41 C ATOM 900 C ASN A 87 28.677 -12.327 13.574 1.00 3.23 C ATOM 901 O ASN A 87 28.358 -11.220 13.141 1.00 4.34 O ATOM 902 CB ASN A 87 31.126 -12.006 13.157 1.00 21.31 C ATOM 903 CG ASN A 87 31.992 -10.936 13.774 1.00 42.01 C ATOM 904 OD1 ASN A 87 32.537 -11.120 14.862 1.00 42.11 O ATOM 905 ND2 ASN A 87 32.171 -9.820 13.101 1.00 13.25 N ATOM 0 H ASN A 87 30.928 -14.375 13.852 1.00 30.43 H new ATOM 0 HA ASN A 87 30.092 -11.898 15.073 1.00 5.41 H new ATOM 0 HB2 ASN A 87 31.746 -12.842 12.835 1.00 21.31 H new ATOM 0 HB3 ASN A 87 30.633 -11.614 12.268 1.00 21.31 H new ATOM 0 HD21 ASN A 87 32.771 -9.087 13.479 1.00 13.25 H new ATOM 0 HD22 ASN A 87 31.710 -9.688 12.201 1.00 13.25 H new ATOM 912 N TYR A 88 27.852 -13.377 13.537 1.00 34.41 N ATOM 913 CA TYR A 88 26.536 -13.324 12.922 1.00 13.42 C ATOM 914 C TYR A 88 25.729 -12.129 13.427 1.00 74.12 C ATOM 915 O TYR A 88 25.118 -11.456 12.612 1.00 1.12 O ATOM 916 CB TYR A 88 25.783 -14.637 13.134 1.00 64.50 C ATOM 917 CG TYR A 88 24.374 -14.622 12.587 1.00 74.12 C ATOM 918 CD1 TYR A 88 24.143 -14.855 11.217 1.00 73.33 C ATOM 919 CD2 TYR A 88 23.297 -14.339 13.448 1.00 72.14 C ATOM 920 CE1 TYR A 88 22.828 -14.845 10.716 1.00 22.31 C ATOM 921 CE2 TYR A 88 21.987 -14.299 12.949 1.00 70.00 C ATOM 922 CZ TYR A 88 21.747 -14.573 11.586 1.00 51.30 C ATOM 923 OH TYR A 88 20.468 -14.558 11.125 1.00 33.41 O ATOM 0 H TYR A 88 28.085 -14.287 13.935 1.00 34.41 H new ATOM 0 HA TYR A 88 26.675 -13.188 11.850 1.00 13.42 H new ATOM 0 HB2 TYR A 88 26.339 -15.446 12.660 1.00 64.50 H new ATOM 0 HB3 TYR A 88 25.747 -14.857 14.201 1.00 64.50 H new ATOM 0 HD1 TYR A 88 24.974 -15.041 10.552 1.00 73.33 H new ATOM 0 HD2 TYR A 88 23.480 -14.152 14.496 1.00 72.14 H new ATOM 0 HE1 TYR A 88 22.645 -15.044 9.670 1.00 22.31 H new ATOM 0 HE2 TYR A 88 21.164 -14.059 13.606 1.00 70.00 H new ATOM 0 HH TYR A 88 19.857 -14.354 11.863 1.00 33.41 H new ATOM 933 N GLY A 89 25.760 -11.799 14.720 1.00 63.24 N ATOM 934 CA GLY A 89 25.026 -10.654 15.238 1.00 52.14 C ATOM 935 C GLY A 89 25.575 -9.329 14.714 1.00 51.23 C ATOM 936 O GLY A 89 24.773 -8.429 14.452 1.00 12.12 O ATOM 0 H GLY A 89 26.288 -12.313 15.425 1.00 63.24 H new ATOM 0 HA2 GLY A 89 23.975 -10.744 14.962 1.00 52.14 H new ATOM 0 HA3 GLY A 89 25.071 -10.658 16.327 1.00 52.14 H new ATOM 940 N GLU A 90 26.897 -9.188 14.529 1.00 4.45 N ATOM 941 CA GLU A 90 27.472 -8.008 13.890 1.00 21.12 C ATOM 942 C GLU A 90 26.884 -7.868 12.488 1.00 50.32 C ATOM 943 O GLU A 90 26.248 -6.860 12.182 1.00 45.40 O ATOM 944 CB GLU A 90 29.011 -8.023 13.801 1.00 45.30 C ATOM 945 CG GLU A 90 29.716 -7.627 15.103 1.00 3.24 C ATOM 946 CD GLU A 90 31.233 -7.457 14.921 1.00 71.34 C ATOM 947 OE1 GLU A 90 31.690 -6.968 13.861 1.00 53.03 O1- ATOM 948 OE2 GLU A 90 32.001 -7.859 15.828 1.00 25.54 O ATOM 0 H GLU A 90 27.585 -9.884 14.817 1.00 4.45 H new ATOM 0 HA GLU A 90 27.215 -7.157 14.521 1.00 21.12 H new ATOM 0 HB2 GLU A 90 29.338 -9.022 13.512 1.00 45.30 H new ATOM 0 HB3 GLU A 90 29.325 -7.343 13.009 1.00 45.30 H new ATOM 0 HG2 GLU A 90 29.291 -6.694 15.474 1.00 3.24 H new ATOM 0 HG3 GLU A 90 29.527 -8.387 15.861 1.00 3.24 H new ATOM 955 N VAL A 91 27.111 -8.861 11.625 1.00 34.14 N ATOM 956 CA VAL A 91 26.735 -8.750 10.217 1.00 11.45 C ATOM 957 C VAL A 91 25.223 -8.769 9.991 1.00 64.30 C ATOM 958 O VAL A 91 24.735 -8.005 9.157 1.00 45.24 O ATOM 959 CB VAL A 91 27.452 -9.787 9.336 1.00 3.24 C ATOM 960 CG1 VAL A 91 28.696 -9.184 8.700 1.00 4.12 C ATOM 961 CG2 VAL A 91 27.895 -11.059 10.057 1.00 5.25 C ATOM 0 H VAL A 91 27.551 -9.746 11.876 1.00 34.14 H new ATOM 0 HA VAL A 91 27.078 -7.764 9.903 1.00 11.45 H new ATOM 0 HB VAL A 91 26.699 -10.067 8.600 1.00 3.24 H new ATOM 0 HG11 VAL A 91 29.188 -9.934 8.081 1.00 4.12 H new ATOM 0 HG12 VAL A 91 28.412 -8.333 8.081 1.00 4.12 H new ATOM 0 HG13 VAL A 91 29.380 -8.853 9.481 1.00 4.12 H new ATOM 0 HG21 VAL A 91 28.390 -11.725 9.350 1.00 5.25 H new ATOM 0 HG22 VAL A 91 28.588 -10.801 10.858 1.00 5.25 H new ATOM 0 HG23 VAL A 91 27.024 -11.560 10.479 1.00 5.25 H new ATOM 971 N LYS A 92 24.468 -9.592 10.720 1.00 23.31 N ATOM 972 CA LYS A 92 23.015 -9.617 10.633 1.00 53.34 C ATOM 973 C LYS A 92 22.481 -8.255 11.025 1.00 71.33 C ATOM 974 O LYS A 92 21.725 -7.680 10.239 1.00 53.01 O ATOM 975 CB LYS A 92 22.416 -10.758 11.477 1.00 41.01 C ATOM 976 CG LYS A 92 20.880 -10.831 11.490 1.00 25.23 C ATOM 977 CD LYS A 92 20.224 -10.700 10.107 1.00 73.51 C ATOM 978 CE LYS A 92 18.788 -11.233 10.122 1.00 45.54 C ATOM 979 NZ LYS A 92 18.755 -12.697 9.937 1.00 33.03 N1+ ATOM 0 H LYS A 92 24.852 -10.260 11.388 1.00 23.31 H new ATOM 0 HA LYS A 92 22.711 -9.825 9.607 1.00 53.34 H new ATOM 0 HB2 LYS A 92 22.805 -11.706 11.105 1.00 41.01 H new ATOM 0 HB3 LYS A 92 22.767 -10.651 12.503 1.00 41.01 H new ATOM 0 HG2 LYS A 92 20.578 -11.780 11.933 1.00 25.23 H new ATOM 0 HG3 LYS A 92 20.497 -10.041 12.136 1.00 25.23 H new ATOM 0 HD2 LYS A 92 20.223 -9.654 9.800 1.00 73.51 H new ATOM 0 HD3 LYS A 92 20.811 -11.249 9.370 1.00 73.51 H new ATOM 0 HE2 LYS A 92 18.312 -10.973 11.067 1.00 45.54 H new ATOM 0 HE3 LYS A 92 18.211 -10.752 9.332 1.00 45.54 H new ATOM 0 HZ1 LYS A 92 17.834 -13.066 10.249 1.00 33.03 H new ATOM 0 HZ2 LYS A 92 18.896 -12.923 8.932 1.00 33.03 H new ATOM 0 HZ3 LYS A 92 19.512 -13.135 10.500 1.00 33.03 H new ATOM 993 N ALA A 93 22.879 -7.718 12.187 1.00 3.05 N ATOM 994 CA ALA A 93 22.398 -6.403 12.581 1.00 14.02 C ATOM 995 C ALA A 93 22.795 -5.371 11.531 1.00 33.41 C ATOM 996 O ALA A 93 21.948 -4.580 11.125 1.00 74.43 O ATOM 997 CB ALA A 93 22.920 -5.997 13.961 1.00 14.35 C ATOM 0 H ALA A 93 23.514 -8.165 12.848 1.00 3.05 H new ATOM 0 HA ALA A 93 21.311 -6.447 12.648 1.00 14.02 H new ATOM 0 HB1 ALA A 93 22.538 -5.009 14.218 1.00 14.35 H new ATOM 0 HB2 ALA A 93 22.585 -6.721 14.704 1.00 14.35 H new ATOM 0 HB3 ALA A 93 24.010 -5.972 13.945 1.00 14.35 H new ATOM 1003 N ALA A 94 24.046 -5.405 11.056 1.00 10.45 N ATOM 1004 CA ALA A 94 24.542 -4.483 10.049 1.00 5.14 C ATOM 1005 C ALA A 94 23.694 -4.513 8.777 1.00 65.43 C ATOM 1006 O ALA A 94 23.394 -3.441 8.253 1.00 45.42 O ATOM 1007 CB ALA A 94 26.009 -4.778 9.720 1.00 13.15 C ATOM 0 H ALA A 94 24.742 -6.082 11.368 1.00 10.45 H new ATOM 0 HA ALA A 94 24.469 -3.479 10.468 1.00 5.14 H new ATOM 0 HB1 ALA A 94 26.361 -4.076 8.964 1.00 13.15 H new ATOM 0 HB2 ALA A 94 26.612 -4.672 10.622 1.00 13.15 H new ATOM 0 HB3 ALA A 94 26.099 -5.796 9.340 1.00 13.15 H new ATOM 1013 N TYR A 95 23.336 -5.694 8.264 1.00 44.13 N ATOM 1014 CA TYR A 95 22.582 -5.825 7.025 1.00 70.22 C ATOM 1015 C TYR A 95 21.145 -5.357 7.188 1.00 65.51 C ATOM 1016 O TYR A 95 20.660 -4.589 6.367 1.00 2.44 O ATOM 1017 CB TYR A 95 22.624 -7.284 6.598 1.00 51.00 C ATOM 1018 CG TYR A 95 21.706 -7.645 5.446 1.00 72.20 C ATOM 1019 CD1 TYR A 95 21.987 -7.183 4.148 1.00 64.24 C ATOM 1020 CD2 TYR A 95 20.596 -8.484 5.671 1.00 64.50 C ATOM 1021 CE1 TYR A 95 21.188 -7.595 3.069 1.00 41.42 C ATOM 1022 CE2 TYR A 95 19.815 -8.927 4.589 1.00 65.13 C ATOM 1023 CZ TYR A 95 20.125 -8.497 3.280 1.00 53.01 C ATOM 1024 OH TYR A 95 19.368 -8.889 2.219 1.00 65.33 O ATOM 0 H TYR A 95 23.565 -6.586 8.702 1.00 44.13 H new ATOM 0 HA TYR A 95 23.033 -5.192 6.261 1.00 70.22 H new ATOM 0 HB2 TYR A 95 23.647 -7.535 6.319 1.00 51.00 H new ATOM 0 HB3 TYR A 95 22.366 -7.905 7.456 1.00 51.00 H new ATOM 0 HD1 TYR A 95 22.817 -6.512 3.981 1.00 64.24 H new ATOM 0 HD2 TYR A 95 20.345 -8.787 6.677 1.00 64.50 H new ATOM 0 HE1 TYR A 95 21.388 -7.220 2.076 1.00 41.42 H new ATOM 0 HE2 TYR A 95 18.982 -9.593 4.758 1.00 65.13 H new ATOM 0 HH TYR A 95 18.676 -9.512 2.524 1.00 65.33 H new ATOM 1034 N GLU A 96 20.469 -5.792 8.247 1.00 63.10 N ATOM 1035 CA GLU A 96 19.113 -5.381 8.592 1.00 30.11 C ATOM 1036 C GLU A 96 19.039 -3.853 8.694 1.00 30.22 C ATOM 1037 O GLU A 96 18.191 -3.183 8.078 1.00 2.14 O ATOM 1038 CB GLU A 96 18.799 -6.029 9.952 1.00 41.13 C ATOM 1039 CG GLU A 96 18.033 -7.351 9.851 1.00 45.11 C ATOM 1040 CD GLU A 96 16.538 -7.112 9.659 1.00 42.30 C ATOM 1041 OE1 GLU A 96 15.972 -6.221 10.326 1.00 72.03 O1- ATOM 1042 OE2 GLU A 96 15.918 -7.819 8.824 1.00 64.32 O ATOM 0 H GLU A 96 20.862 -6.461 8.909 1.00 63.10 H new ATOM 0 HA GLU A 96 18.394 -5.693 7.834 1.00 30.11 H new ATOM 0 HB2 GLU A 96 19.734 -6.203 10.484 1.00 41.13 H new ATOM 0 HB3 GLU A 96 18.217 -5.329 10.551 1.00 41.13 H new ATOM 0 HG2 GLU A 96 18.420 -7.935 9.016 1.00 45.11 H new ATOM 0 HG3 GLU A 96 18.197 -7.939 10.754 1.00 45.11 H new ATOM 1049 N ALA A 97 19.969 -3.311 9.486 1.00 33.34 N ATOM 1050 CA ALA A 97 20.144 -1.896 9.699 1.00 33.51 C ATOM 1051 C ALA A 97 20.257 -1.201 8.355 1.00 52.34 C ATOM 1052 O ALA A 97 19.445 -0.323 8.087 1.00 3.04 O ATOM 1053 CB ALA A 97 21.378 -1.641 10.565 1.00 63.32 C ATOM 0 H ALA A 97 20.637 -3.877 10.009 1.00 33.34 H new ATOM 0 HA ALA A 97 19.282 -1.491 10.229 1.00 33.51 H new ATOM 0 HB1 ALA A 97 21.499 -0.569 10.719 1.00 63.32 H new ATOM 0 HB2 ALA A 97 21.254 -2.134 11.529 1.00 63.32 H new ATOM 0 HB3 ALA A 97 22.262 -2.038 10.065 1.00 63.32 H new ATOM 1059 N ALA A 98 21.231 -1.611 7.534 1.00 53.12 N ATOM 1060 CA ALA A 98 21.513 -1.054 6.222 1.00 53.40 C ATOM 1061 C ALA A 98 20.296 -1.123 5.305 1.00 30.43 C ATOM 1062 O ALA A 98 19.976 -0.124 4.667 1.00 3.45 O ATOM 1063 CB ALA A 98 22.687 -1.794 5.580 1.00 14.23 C ATOM 0 H ALA A 98 21.865 -2.370 7.783 1.00 53.12 H new ATOM 0 HA ALA A 98 21.771 -0.004 6.358 1.00 53.40 H new ATOM 0 HB1 ALA A 98 22.891 -1.369 4.597 1.00 14.23 H new ATOM 0 HB2 ALA A 98 23.570 -1.691 6.210 1.00 14.23 H new ATOM 0 HB3 ALA A 98 22.438 -2.850 5.475 1.00 14.23 H new ATOM 1069 N PHE A 99 19.617 -2.271 5.258 1.00 22.23 N ATOM 1070 CA PHE A 99 18.478 -2.522 4.395 1.00 72.43 C ATOM 1071 C PHE A 99 17.393 -1.502 4.668 1.00 70.33 C ATOM 1072 O PHE A 99 17.022 -0.762 3.753 1.00 64.24 O ATOM 1073 CB PHE A 99 17.942 -3.950 4.556 1.00 52.43 C ATOM 1074 CG PHE A 99 16.613 -4.151 3.847 1.00 43.32 C ATOM 1075 CD1 PHE A 99 16.537 -4.025 2.446 1.00 21.22 C ATOM 1076 CD2 PHE A 99 15.438 -4.384 4.586 1.00 14.03 C ATOM 1077 CE1 PHE A 99 15.305 -4.178 1.789 1.00 32.23 C ATOM 1078 CE2 PHE A 99 14.204 -4.530 3.926 1.00 34.11 C ATOM 1079 CZ PHE A 99 14.137 -4.437 2.526 1.00 3.41 C ATOM 0 H PHE A 99 19.858 -3.072 5.841 1.00 22.23 H new ATOM 0 HA PHE A 99 18.808 -2.423 3.361 1.00 72.43 H new ATOM 0 HB2 PHE A 99 18.672 -4.656 4.161 1.00 52.43 H new ATOM 0 HB3 PHE A 99 17.823 -4.174 5.616 1.00 52.43 H new ATOM 0 HD1 PHE A 99 17.428 -3.810 1.875 1.00 21.22 H new ATOM 0 HD2 PHE A 99 15.484 -4.451 5.663 1.00 14.03 H new ATOM 0 HE1 PHE A 99 15.255 -4.096 0.713 1.00 32.23 H new ATOM 0 HE2 PHE A 99 13.306 -4.714 4.497 1.00 34.11 H new ATOM 0 HZ PHE A 99 13.192 -4.564 2.018 1.00 3.41 H new ATOM 1089 N ASN A 100 16.879 -1.438 5.906 1.00 72.12 N ATOM 1090 CA ASN A 100 15.841 -0.458 6.164 1.00 31.54 C ATOM 1091 C ASN A 100 16.410 0.935 5.981 1.00 31.32 C ATOM 1092 O ASN A 100 15.707 1.808 5.481 1.00 31.22 O ATOM 1093 CB ASN A 100 15.304 -0.539 7.581 1.00 30.51 C ATOM 1094 CG ASN A 100 14.712 -1.877 7.941 1.00 34.15 C ATOM 1095 OD1 ASN A 100 13.617 -2.256 7.525 1.00 63.14 O ATOM 1096 ND2 ASN A 100 15.486 -2.590 8.721 1.00 72.01 N ATOM 0 H ASN A 100 17.152 -2.022 6.697 1.00 72.12 H new ATOM 0 HA ASN A 100 15.031 -0.667 5.466 1.00 31.54 H new ATOM 0 HB2 ASN A 100 16.111 -0.312 8.277 1.00 30.51 H new ATOM 0 HB3 ASN A 100 14.543 0.230 7.714 1.00 30.51 H new ATOM 0 HD21 ASN A 100 15.192 -3.520 9.019 1.00 72.01 H new ATOM 0 HD22 ASN A 100 16.383 -2.215 9.030 1.00 72.01 H new ATOM 1103 N ASN A 101 17.672 1.136 6.390 1.00 13.44 N ATOM 1104 CA ASN A 101 18.297 2.443 6.396 1.00 2.31 C ATOM 1105 C ASN A 101 18.207 3.054 4.997 1.00 32.11 C ATOM 1106 O ASN A 101 17.714 4.170 4.839 1.00 11.12 O ATOM 1107 CB ASN A 101 19.765 2.409 6.878 1.00 1.43 C ATOM 1108 CG ASN A 101 20.698 3.403 6.184 1.00 21.31 C ATOM 1109 OD1 ASN A 101 20.840 4.545 6.601 1.00 30.45 O ATOM 1110 ND2 ASN A 101 21.400 2.957 5.150 1.00 64.21 N ATOM 0 H ASN A 101 18.279 0.387 6.724 1.00 13.44 H new ATOM 0 HA ASN A 101 17.755 3.061 7.112 1.00 2.31 H new ATOM 0 HB2 ASN A 101 19.784 2.604 7.950 1.00 1.43 H new ATOM 0 HB3 ASN A 101 20.157 1.403 6.730 1.00 1.43 H new ATOM 0 HD21 ASN A 101 22.072 3.569 4.688 1.00 64.21 H new ATOM 0 HD22 ASN A 101 21.267 2.002 4.817 1.00 64.21 H new ATOM 1117 N ALA A 102 18.691 2.304 4.002 1.00 45.31 N ATOM 1118 CA ALA A 102 18.827 2.725 2.620 1.00 41.01 C ATOM 1119 C ALA A 102 17.455 2.796 1.971 1.00 30.20 C ATOM 1120 O ALA A 102 17.165 3.754 1.266 1.00 63.52 O ATOM 1121 CB ALA A 102 19.723 1.742 1.859 1.00 74.14 C ATOM 0 H ALA A 102 19.010 1.347 4.153 1.00 45.31 H new ATOM 0 HA ALA A 102 19.287 3.713 2.588 1.00 41.01 H new ATOM 0 HB1 ALA A 102 19.820 2.065 0.823 1.00 74.14 H new ATOM 0 HB2 ALA A 102 20.709 1.713 2.324 1.00 74.14 H new ATOM 0 HB3 ALA A 102 19.279 0.747 1.889 1.00 74.14 H new ATOM 1127 N PHE A 103 16.599 1.801 2.203 1.00 10.13 N ATOM 1128 CA PHE A 103 15.266 1.771 1.623 1.00 53.34 C ATOM 1129 C PHE A 103 14.482 3.016 2.058 1.00 30.24 C ATOM 1130 O PHE A 103 13.879 3.721 1.240 1.00 30.33 O ATOM 1131 CB PHE A 103 14.589 0.460 2.054 1.00 31.51 C ATOM 1132 CG PHE A 103 13.355 0.015 1.297 1.00 13.30 C ATOM 1133 CD1 PHE A 103 12.767 0.797 0.285 1.00 24.23 C ATOM 1134 CD2 PHE A 103 12.822 -1.254 1.586 1.00 50.41 C ATOM 1135 CE1 PHE A 103 11.686 0.298 -0.462 1.00 22.20 C ATOM 1136 CE2 PHE A 103 11.748 -1.758 0.833 1.00 13.23 C ATOM 1137 CZ PHE A 103 11.185 -0.988 -0.200 1.00 24.50 C ATOM 0 H PHE A 103 16.813 0.999 2.796 1.00 10.13 H new ATOM 0 HA PHE A 103 15.305 1.794 0.534 1.00 53.34 H new ATOM 0 HB2 PHE A 103 15.329 -0.337 1.984 1.00 31.51 H new ATOM 0 HB3 PHE A 103 14.320 0.553 3.106 1.00 31.51 H new ATOM 0 HD1 PHE A 103 13.149 1.786 0.081 1.00 24.23 H new ATOM 0 HD2 PHE A 103 13.239 -1.843 2.389 1.00 50.41 H new ATOM 0 HE1 PHE A 103 11.240 0.903 -1.238 1.00 22.20 H new ATOM 0 HE2 PHE A 103 11.354 -2.740 1.048 1.00 13.23 H new ATOM 0 HZ PHE A 103 10.371 -1.383 -0.789 1.00 24.50 H new ATOM 1147 N ASN A 104 14.497 3.297 3.359 1.00 22.13 N ATOM 1148 CA ASN A 104 13.867 4.483 3.918 1.00 53.24 C ATOM 1149 C ASN A 104 14.547 5.750 3.398 1.00 54.45 C ATOM 1150 O ASN A 104 13.840 6.675 3.013 1.00 5.42 O ATOM 1151 CB ASN A 104 13.865 4.450 5.450 1.00 22.50 C ATOM 1152 CG ASN A 104 12.797 5.367 6.030 1.00 2.00 C ATOM 1153 OD1 ASN A 104 11.848 4.904 6.649 1.00 1.50 O ATOM 1154 ND2 ASN A 104 12.884 6.671 5.864 1.00 33.53 N ATOM 0 H ASN A 104 14.949 2.704 4.055 1.00 22.13 H new ATOM 0 HA ASN A 104 12.827 4.493 3.591 1.00 53.24 H new ATOM 0 HB2 ASN A 104 13.694 3.429 5.792 1.00 22.50 H new ATOM 0 HB3 ASN A 104 14.844 4.751 5.822 1.00 22.50 H new ATOM 0 HD21 ASN A 104 12.165 7.283 6.250 1.00 33.53 H new ATOM 0 HD22 ASN A 104 13.670 7.068 5.350 1.00 33.53 H new ATOM 1161 N ALA A 105 15.882 5.804 3.355 1.00 11.21 N ATOM 1162 CA ALA A 105 16.628 6.972 2.891 1.00 41.10 C ATOM 1163 C ALA A 105 16.270 7.321 1.448 1.00 12.01 C ATOM 1164 O ALA A 105 15.853 8.445 1.178 1.00 3.11 O ATOM 1165 CB ALA A 105 18.134 6.741 3.022 1.00 65.13 C ATOM 0 H ALA A 105 16.479 5.029 3.645 1.00 11.21 H new ATOM 0 HA ALA A 105 16.348 7.814 3.523 1.00 41.10 H new ATOM 0 HB1 ALA A 105 18.669 7.623 2.671 1.00 65.13 H new ATOM 0 HB2 ALA A 105 18.384 6.557 4.067 1.00 65.13 H new ATOM 0 HB3 ALA A 105 18.423 5.878 2.422 1.00 65.13 H new ATOM 1171 N VAL A 106 16.401 6.365 0.524 1.00 65.32 N ATOM 1172 CA VAL A 106 16.087 6.559 -0.884 1.00 64.45 C ATOM 1173 C VAL A 106 14.637 7.004 -1.014 1.00 31.54 C ATOM 1174 O VAL A 106 14.396 8.041 -1.633 1.00 50.13 O ATOM 1175 CB VAL A 106 16.384 5.292 -1.711 1.00 31.54 C ATOM 1176 CG1 VAL A 106 15.992 5.481 -3.185 1.00 12.02 C ATOM 1177 CG2 VAL A 106 17.874 4.940 -1.693 1.00 5.43 C ATOM 0 H VAL A 106 16.733 5.425 0.741 1.00 65.32 H new ATOM 0 HA VAL A 106 16.729 7.340 -1.291 1.00 64.45 H new ATOM 0 HB VAL A 106 15.798 4.495 -1.253 1.00 31.54 H new ATOM 0 HG11 VAL A 106 16.214 4.570 -3.740 1.00 12.02 H new ATOM 0 HG12 VAL A 106 14.926 5.697 -3.253 1.00 12.02 H new ATOM 0 HG13 VAL A 106 16.558 6.311 -3.608 1.00 12.02 H new ATOM 0 HG21 VAL A 106 18.043 4.042 -2.287 1.00 5.43 H new ATOM 0 HG22 VAL A 106 18.448 5.766 -2.113 1.00 5.43 H new ATOM 0 HG23 VAL A 106 18.193 4.762 -0.666 1.00 5.43 H new ATOM 1187 N ARG A 107 13.674 6.269 -0.428 1.00 10.24 N ATOM 1188 CA ARG A 107 12.267 6.650 -0.588 1.00 54.02 C ATOM 1189 C ARG A 107 12.043 8.065 -0.051 1.00 73.13 C ATOM 1190 O ARG A 107 11.326 8.840 -0.677 1.00 73.15 O ATOM 1191 CB ARG A 107 11.298 5.598 0.001 1.00 33.54 C ATOM 1192 CG ARG A 107 10.936 5.802 1.481 1.00 54.35 C ATOM 1193 CD ARG A 107 10.092 4.702 2.137 1.00 52.15 C ATOM 1194 NE ARG A 107 10.704 3.357 2.114 1.00 11.02 N ATOM 1195 CZ ARG A 107 10.237 2.320 2.832 1.00 51.14 C ATOM 1196 NH1 ARG A 107 9.308 2.513 3.759 1.00 54.42 N1+ ATOM 1197 NH2 ARG A 107 10.683 1.084 2.630 1.00 10.04 N ATOM 0 H ARG A 107 13.838 5.438 0.140 1.00 10.24 H new ATOM 0 HA ARG A 107 12.031 6.669 -1.652 1.00 54.02 H new ATOM 0 HB2 ARG A 107 10.379 5.604 -0.586 1.00 33.54 H new ATOM 0 HB3 ARG A 107 11.744 4.610 -0.115 1.00 33.54 H new ATOM 0 HG2 ARG A 107 11.861 5.905 2.047 1.00 54.35 H new ATOM 0 HG3 ARG A 107 10.398 6.746 1.574 1.00 54.35 H new ATOM 0 HD2 ARG A 107 9.899 4.981 3.173 1.00 52.15 H new ATOM 0 HD3 ARG A 107 9.126 4.655 1.634 1.00 52.15 H new ATOM 0 HE ARG A 107 11.522 3.208 1.524 1.00 11.02 H new ATOM 0 HH11 ARG A 107 8.945 3.451 3.930 1.00 54.42 H new ATOM 0 HH12 ARG A 107 8.957 1.724 4.301 1.00 54.42 H new ATOM 0 HH21 ARG A 107 11.393 0.908 1.919 1.00 10.04 H new ATOM 0 HH22 ARG A 107 10.315 0.312 3.186 1.00 10.04 H new ATOM 1211 N ASN A 108 12.682 8.412 1.073 1.00 2.12 N ATOM 1212 CA ASN A 108 12.529 9.707 1.719 1.00 73.15 C ATOM 1213 C ASN A 108 13.064 10.820 0.834 1.00 41.25 C ATOM 1214 O ASN A 108 12.355 11.788 0.571 1.00 44.23 O ATOM 1215 CB ASN A 108 13.146 9.754 3.117 1.00 25.10 C ATOM 1216 CG ASN A 108 12.054 9.438 4.126 1.00 24.52 C ATOM 1217 OD1 ASN A 108 11.709 10.269 4.954 1.00 14.41 O ATOM 1218 ND2 ASN A 108 11.422 8.286 4.006 1.00 62.13 N ATOM 0 H ASN A 108 13.326 7.789 1.560 1.00 2.12 H new ATOM 0 HA ASN A 108 11.459 9.864 1.858 1.00 73.15 H new ATOM 0 HB2 ASN A 108 13.960 9.033 3.198 1.00 25.10 H new ATOM 0 HB3 ASN A 108 13.571 10.738 3.312 1.00 25.10 H new ATOM 0 HD21 ASN A 108 10.629 8.074 4.611 1.00 62.13 H new ATOM 0 HD22 ASN A 108 11.727 7.607 3.308 1.00 62.13 H new ATOM 1225 N LYS A 109 14.296 10.677 0.340 1.00 62.43 N ATOM 1226 CA LYS A 109 14.903 11.584 -0.621 1.00 30.10 C ATOM 1227 C LYS A 109 13.982 11.778 -1.825 1.00 71.25 C ATOM 1228 O LYS A 109 13.792 12.913 -2.270 1.00 53.32 O ATOM 1229 CB LYS A 109 16.276 11.014 -0.996 1.00 71.13 C ATOM 1230 CG LYS A 109 17.062 11.945 -1.926 1.00 62.11 C ATOM 1231 CD LYS A 109 18.547 11.572 -1.934 1.00 32.25 C ATOM 1232 CE LYS A 109 18.853 10.269 -2.692 1.00 74.53 C ATOM 1233 NZ LYS A 109 19.389 9.207 -1.816 1.00 73.21 N1+ ATOM 0 H LYS A 109 14.909 9.907 0.607 1.00 62.43 H new ATOM 0 HA LYS A 109 15.045 12.578 -0.196 1.00 30.10 H new ATOM 0 HB2 LYS A 109 16.854 10.839 -0.088 1.00 71.13 H new ATOM 0 HB3 LYS A 109 16.144 10.047 -1.481 1.00 71.13 H new ATOM 0 HG2 LYS A 109 16.660 11.881 -2.937 1.00 62.11 H new ATOM 0 HG3 LYS A 109 16.943 12.978 -1.600 1.00 62.11 H new ATOM 0 HD2 LYS A 109 19.115 12.386 -2.385 1.00 32.25 H new ATOM 0 HD3 LYS A 109 18.893 11.473 -0.905 1.00 32.25 H new ATOM 0 HE2 LYS A 109 17.942 9.912 -3.172 1.00 74.53 H new ATOM 0 HE3 LYS A 109 19.572 10.476 -3.485 1.00 74.53 H new ATOM 0 HZ1 LYS A 109 19.576 8.354 -2.380 1.00 73.21 H new ATOM 0 HZ2 LYS A 109 20.274 9.533 -1.377 1.00 73.21 H new ATOM 0 HZ3 LYS A 109 18.695 8.986 -1.074 1.00 73.21 H new ATOM 1247 N TYR A 110 13.405 10.688 -2.337 1.00 61.24 N ATOM 1248 CA TYR A 110 12.484 10.717 -3.463 1.00 12.01 C ATOM 1249 C TYR A 110 11.224 11.532 -3.152 1.00 10.44 C ATOM 1250 O TYR A 110 10.932 12.483 -3.884 1.00 54.13 O ATOM 1251 CB TYR A 110 12.154 9.290 -3.935 1.00 22.32 C ATOM 1252 CG TYR A 110 12.354 9.122 -5.424 1.00 30.11 C ATOM 1253 CD1 TYR A 110 13.625 8.799 -5.933 1.00 24.52 C ATOM 1254 CD2 TYR A 110 11.279 9.318 -6.304 1.00 64.11 C ATOM 1255 CE1 TYR A 110 13.811 8.665 -7.318 1.00 41.05 C ATOM 1256 CE2 TYR A 110 11.455 9.167 -7.690 1.00 44.24 C ATOM 1257 CZ TYR A 110 12.726 8.835 -8.206 1.00 53.03 C ATOM 1258 OH TYR A 110 12.894 8.690 -9.546 1.00 71.34 O ATOM 0 H TYR A 110 13.570 9.750 -1.972 1.00 61.24 H new ATOM 0 HA TYR A 110 12.981 11.228 -4.288 1.00 12.01 H new ATOM 0 HB2 TYR A 110 12.784 8.578 -3.403 1.00 22.32 H new ATOM 0 HB3 TYR A 110 11.121 9.054 -3.680 1.00 22.32 H new ATOM 0 HD1 TYR A 110 14.457 8.654 -5.259 1.00 24.52 H new ATOM 0 HD2 TYR A 110 10.309 9.587 -5.913 1.00 64.11 H new ATOM 0 HE1 TYR A 110 14.791 8.430 -7.707 1.00 41.05 H new ATOM 0 HE2 TYR A 110 10.619 9.305 -8.359 1.00 44.24 H new ATOM 0 HH TYR A 110 13.748 8.242 -9.722 1.00 71.34 H new ATOM 1268 N VAL A 111 10.472 11.199 -2.093 1.00 32.20 N ATOM 1269 CA VAL A 111 9.243 11.922 -1.762 1.00 21.12 C ATOM 1270 C VAL A 111 9.553 13.393 -1.513 1.00 73.41 C ATOM 1271 O VAL A 111 8.832 14.259 -2.007 1.00 63.24 O ATOM 1272 CB VAL A 111 8.463 11.295 -0.581 1.00 74.34 C ATOM 1273 CG1 VAL A 111 9.218 11.229 0.743 1.00 63.34 C ATOM 1274 CG2 VAL A 111 7.167 12.080 -0.326 1.00 45.03 C ATOM 0 H VAL A 111 10.695 10.435 -1.455 1.00 32.20 H new ATOM 0 HA VAL A 111 8.580 11.840 -2.623 1.00 21.12 H new ATOM 0 HB VAL A 111 8.280 10.269 -0.900 1.00 74.34 H new ATOM 0 HG11 VAL A 111 8.582 10.773 1.502 1.00 63.34 H new ATOM 0 HG12 VAL A 111 10.120 10.630 0.618 1.00 63.34 H new ATOM 0 HG13 VAL A 111 9.492 12.236 1.056 1.00 63.34 H new ATOM 0 HG21 VAL A 111 6.627 11.630 0.507 1.00 45.03 H new ATOM 0 HG22 VAL A 111 7.410 13.115 -0.084 1.00 45.03 H new ATOM 0 HG23 VAL A 111 6.544 12.053 -1.220 1.00 45.03 H new ATOM 1284 N GLN A 112 10.598 13.691 -0.738 1.00 14.00 N ATOM 1285 CA GLN A 112 10.866 15.064 -0.357 1.00 30.31 C ATOM 1286 C GLN A 112 11.261 15.882 -1.593 1.00 34.10 C ATOM 1287 O GLN A 112 10.792 17.005 -1.729 1.00 21.20 O ATOM 1288 CB GLN A 112 11.791 15.133 0.862 1.00 54.21 C ATOM 1289 CG GLN A 112 13.275 14.904 0.607 1.00 13.20 C ATOM 1290 CD GLN A 112 13.946 16.122 -0.002 1.00 50.45 C ATOM 1291 OE1 GLN A 112 13.795 17.223 0.502 1.00 25.35 O ATOM 1292 NE2 GLN A 112 14.673 15.966 -1.097 1.00 62.54 N ATOM 0 H GLN A 112 11.259 13.006 -0.371 1.00 14.00 H new ATOM 0 HA GLN A 112 9.964 15.556 0.007 1.00 30.31 H new ATOM 0 HB2 GLN A 112 11.672 16.113 1.324 1.00 54.21 H new ATOM 0 HB3 GLN A 112 11.452 14.394 1.589 1.00 54.21 H new ATOM 0 HG2 GLN A 112 13.768 14.650 1.545 1.00 13.20 H new ATOM 0 HG3 GLN A 112 13.400 14.051 -0.060 1.00 13.20 H new ATOM 0 HE21 GLN A 112 14.788 15.038 -1.505 1.00 62.54 H new ATOM 0 HE22 GLN A 112 15.118 16.774 -1.533 1.00 62.54 H new ATOM 1301 N ARG A 113 11.998 15.298 -2.554 1.00 42.15 N ATOM 1302 CA ARG A 113 12.285 15.938 -3.842 1.00 11.12 C ATOM 1303 C ARG A 113 10.978 16.236 -4.567 1.00 1.21 C ATOM 1304 O ARG A 113 10.771 17.374 -4.982 1.00 11.24 O ATOM 1305 CB ARG A 113 13.214 15.047 -4.690 1.00 3.11 C ATOM 1306 CG ARG A 113 13.583 15.665 -6.051 1.00 34.51 C ATOM 1307 CD ARG A 113 14.424 14.681 -6.879 1.00 53.11 C ATOM 1308 NE ARG A 113 14.834 15.258 -8.174 1.00 51.22 N ATOM 1309 CZ ARG A 113 14.193 15.160 -9.350 1.00 42.11 C ATOM 1310 NH1 ARG A 113 13.044 14.492 -9.451 1.00 14.10 N1+ ATOM 1311 NH2 ARG A 113 14.709 15.742 -10.431 1.00 23.52 N ATOM 0 H ARG A 113 12.409 14.370 -2.456 1.00 42.15 H new ATOM 0 HA ARG A 113 12.804 16.881 -3.672 1.00 11.12 H new ATOM 0 HB2 ARG A 113 14.128 14.851 -4.129 1.00 3.11 H new ATOM 0 HB3 ARG A 113 12.729 14.085 -4.856 1.00 3.11 H new ATOM 0 HG2 ARG A 113 12.676 15.926 -6.596 1.00 34.51 H new ATOM 0 HG3 ARG A 113 14.140 16.589 -5.898 1.00 34.51 H new ATOM 0 HD2 ARG A 113 15.310 14.396 -6.312 1.00 53.11 H new ATOM 0 HD3 ARG A 113 13.850 13.771 -7.053 1.00 53.11 H new ATOM 0 HE ARG A 113 15.703 15.792 -8.176 1.00 51.22 H new ATOM 0 HH11 ARG A 113 12.639 14.046 -8.628 1.00 14.10 H new ATOM 0 HH12 ARG A 113 12.569 14.427 -10.352 1.00 14.10 H new ATOM 0 HH21 ARG A 113 15.586 16.258 -10.363 1.00 23.52 H new ATOM 0 HH22 ARG A 113 14.227 15.671 -11.327 1.00 23.52 H new ATOM 1325 N PHE A 114 10.128 15.219 -4.737 1.00 70.11 N ATOM 1326 CA PHE A 114 8.845 15.315 -5.424 1.00 1.23 C ATOM 1327 C PHE A 114 8.017 16.445 -4.819 1.00 4.00 C ATOM 1328 O PHE A 114 7.669 17.391 -5.518 1.00 23.52 O ATOM 1329 CB PHE A 114 8.133 13.951 -5.363 1.00 74.12 C ATOM 1330 CG PHE A 114 6.687 13.871 -5.835 1.00 42.02 C ATOM 1331 CD1 PHE A 114 6.194 14.697 -6.868 1.00 23.50 C ATOM 1332 CD2 PHE A 114 5.835 12.898 -5.271 1.00 62.25 C ATOM 1333 CE1 PHE A 114 4.875 14.542 -7.330 1.00 72.44 C ATOM 1334 CE2 PHE A 114 4.524 12.728 -5.749 1.00 30.44 C ATOM 1335 CZ PHE A 114 4.044 13.548 -6.785 1.00 73.35 C ATOM 0 H PHE A 114 10.323 14.280 -4.389 1.00 70.11 H new ATOM 0 HA PHE A 114 8.990 15.560 -6.476 1.00 1.23 H new ATOM 0 HB2 PHE A 114 8.716 13.245 -5.955 1.00 74.12 H new ATOM 0 HB3 PHE A 114 8.165 13.605 -4.330 1.00 74.12 H new ATOM 0 HD1 PHE A 114 6.832 15.451 -7.305 1.00 23.50 H new ATOM 0 HD2 PHE A 114 6.194 12.277 -4.463 1.00 62.25 H new ATOM 0 HE1 PHE A 114 4.499 15.190 -8.108 1.00 72.44 H new ATOM 0 HE2 PHE A 114 3.887 11.969 -5.321 1.00 30.44 H new ATOM 0 HZ PHE A 114 3.040 13.415 -7.161 1.00 73.35 H new ATOM 1345 N GLN A 115 7.724 16.378 -3.522 1.00 34.13 N ATOM 1346 CA GLN A 115 6.899 17.380 -2.870 1.00 30.40 C ATOM 1347 C GLN A 115 7.562 18.754 -2.926 1.00 30.14 C ATOM 1348 O GLN A 115 6.870 19.705 -3.270 1.00 30.12 O ATOM 1349 CB GLN A 115 6.520 16.930 -1.450 1.00 51.35 C ATOM 1350 CG GLN A 115 5.322 15.973 -1.577 1.00 3.11 C ATOM 1351 CD GLN A 115 4.833 15.308 -0.293 1.00 72.13 C ATOM 1352 OE1 GLN A 115 3.748 14.741 -0.287 1.00 5.42 O ATOM 1353 NE2 GLN A 115 5.588 15.314 0.795 1.00 30.20 N ATOM 0 H GLN A 115 8.050 15.635 -2.904 1.00 34.13 H new ATOM 0 HA GLN A 115 5.960 17.483 -3.414 1.00 30.40 H new ATOM 0 HB2 GLN A 115 7.361 16.431 -0.968 1.00 51.35 H new ATOM 0 HB3 GLN A 115 6.261 17.789 -0.831 1.00 51.35 H new ATOM 0 HG2 GLN A 115 4.489 16.527 -2.011 1.00 3.11 H new ATOM 0 HG3 GLN A 115 5.587 15.189 -2.286 1.00 3.11 H new ATOM 0 HE21 GLN A 115 6.491 15.787 0.786 1.00 30.20 H new ATOM 0 HE22 GLN A 115 5.266 14.845 1.642 1.00 30.20 H new