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 53 TYR OH : rot 81:sc= 1.2 USER MOD Set 1.2: A 57 HIS : no HE2:sc= -1.33 K(o=-0.13,f=-2.6) USER MOD Single : A 51 ASN : amide:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 56 GLN : amide:sc= 0.343 X(o=0.34,f=-0.037) USER MOD Single : A 75 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.02) USER MOD Single : A 85 SER OG : rot 140:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= -0.0404 X(o=-0.04,f=0) USER MOD Single : A 87 ASN : amide:sc= 0.4 K(o=0.4,f=-1.5) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ 173:sc= 1.28 (180deg=1.12) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= -0.644 X(o=-0.64,f=-0.82) USER MOD Single : A 101 ASN : amide:sc= -0.155 X(o=-0.15,f=0) USER MOD Single : A 104 ASN : amide:sc= -0.102 K(o=-0.1,f=-1) USER MOD Single : A 108 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot -46:sc= 1.28 USER MOD Single : A 112 GLN : amide:sc= -0.585 K(o=-0.58,f=-3.8!) USER MOD Single : A 115 GLN : amide:sc= -0.0483 K(o=-0.048,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.888 10.667 -1.674 1.00 12.24 N ATOM 394 CA VAL A 50 3.237 10.259 -1.352 1.00 10.21 C ATOM 395 C VAL A 50 3.287 8.752 -1.561 1.00 50.21 C ATOM 396 O VAL A 50 3.993 8.310 -2.460 1.00 72.00 O ATOM 397 CB VAL A 50 3.590 10.786 0.054 1.00 43.50 C ATOM 398 CG1 VAL A 50 4.818 10.157 0.716 1.00 63.03 C ATOM 399 CG2 VAL A 50 3.834 12.300 -0.023 1.00 62.41 C ATOM 0 HA VAL A 50 4.013 10.682 -1.990 1.00 10.21 H new ATOM 0 HB VAL A 50 2.734 10.513 0.672 1.00 43.50 H new ATOM 0 HG11 VAL A 50 4.970 10.603 1.699 1.00 63.03 H new ATOM 0 HG12 VAL A 50 4.663 9.084 0.825 1.00 63.03 H new ATOM 0 HG13 VAL A 50 5.697 10.335 0.096 1.00 63.03 H new ATOM 0 HG21 VAL A 50 4.084 12.679 0.968 1.00 62.41 H new ATOM 0 HG22 VAL A 50 4.658 12.501 -0.707 1.00 62.41 H new ATOM 0 HG23 VAL A 50 2.933 12.796 -0.384 1.00 62.41 H new ATOM 409 N ASN A 51 2.539 7.959 -0.791 1.00 5.24 N ATOM 410 CA ASN A 51 2.472 6.503 -0.907 1.00 50.30 C ATOM 411 C ASN A 51 2.292 6.034 -2.355 1.00 32.25 C ATOM 412 O ASN A 51 2.831 4.995 -2.712 1.00 64.21 O ATOM 413 CB ASN A 51 1.325 5.986 -0.016 1.00 43.10 C ATOM 414 CG ASN A 51 0.737 4.659 -0.499 1.00 24.32 C ATOM 415 OD1 ASN A 51 1.158 3.579 -0.098 1.00 4.32 O ATOM 416 ND2 ASN A 51 -0.275 4.715 -1.351 1.00 12.51 N ATOM 0 H ASN A 51 1.945 8.325 -0.047 1.00 5.24 H new ATOM 0 HA ASN A 51 3.423 6.090 -0.572 1.00 50.30 H new ATOM 0 HB2 ASN A 51 1.692 5.864 1.003 1.00 43.10 H new ATOM 0 HB3 ASN A 51 0.534 6.735 0.018 1.00 43.10 H new ATOM 0 HD21 ASN A 51 -0.713 3.855 -1.680 1.00 12.51 H new ATOM 0 HD22 ASN A 51 -0.617 5.619 -1.678 1.00 12.51 H new ATOM 423 N GLU A 52 1.569 6.791 -3.180 1.00 13.52 N ATOM 424 CA GLU A 52 1.414 6.549 -4.604 1.00 43.10 C ATOM 425 C GLU A 52 2.788 6.413 -5.286 1.00 33.44 C ATOM 426 O GLU A 52 3.127 5.353 -5.827 1.00 12.34 O ATOM 427 CB GLU A 52 0.565 7.714 -5.130 1.00 10.44 C ATOM 428 CG GLU A 52 -0.068 7.430 -6.488 1.00 31.02 C ATOM 429 CD GLU A 52 0.714 8.096 -7.624 1.00 41.42 C ATOM 430 OE1 GLU A 52 1.816 7.584 -7.920 1.00 43.32 O1- ATOM 431 OE2 GLU A 52 0.224 9.119 -8.150 1.00 63.31 O ATOM 0 H GLU A 52 1.061 7.615 -2.860 1.00 13.52 H new ATOM 0 HA GLU A 52 0.912 5.606 -4.823 1.00 43.10 H new ATOM 0 HB2 GLU A 52 -0.222 7.937 -4.409 1.00 10.44 H new ATOM 0 HB3 GLU A 52 1.189 8.605 -5.206 1.00 10.44 H new ATOM 0 HG2 GLU A 52 -0.107 6.353 -6.654 1.00 31.02 H new ATOM 0 HG3 GLU A 52 -1.097 7.790 -6.493 1.00 31.02 H new ATOM 438 N TYR A 53 3.611 7.457 -5.151 1.00 11.42 N ATOM 439 CA TYR A 53 4.997 7.507 -5.573 1.00 61.31 C ATOM 440 C TYR A 53 5.752 6.302 -5.021 1.00 31.21 C ATOM 441 O TYR A 53 6.386 5.566 -5.772 1.00 31.25 O ATOM 442 CB TYR A 53 5.606 8.821 -5.059 1.00 64.31 C ATOM 443 CG TYR A 53 6.925 9.201 -5.683 1.00 30.14 C ATOM 444 CD1 TYR A 53 8.122 8.744 -5.108 1.00 74.40 C ATOM 445 CD2 TYR A 53 6.957 10.031 -6.817 1.00 73.13 C ATOM 446 CE1 TYR A 53 9.354 9.131 -5.653 1.00 5.53 C ATOM 447 CE2 TYR A 53 8.187 10.443 -7.355 1.00 52.42 C ATOM 448 CZ TYR A 53 9.391 10.003 -6.766 1.00 2.24 C ATOM 449 OH TYR A 53 10.579 10.341 -7.332 1.00 12.43 O ATOM 0 H TYR A 53 3.304 8.330 -4.722 1.00 11.42 H new ATOM 0 HA TYR A 53 5.068 7.473 -6.660 1.00 61.31 H new ATOM 0 HB2 TYR A 53 4.893 9.627 -5.234 1.00 64.31 H new ATOM 0 HB3 TYR A 53 5.741 8.744 -3.980 1.00 64.31 H new ATOM 0 HD1 TYR A 53 8.093 8.094 -4.246 1.00 74.40 H new ATOM 0 HD2 TYR A 53 6.034 10.353 -7.276 1.00 73.13 H new ATOM 0 HE1 TYR A 53 10.274 8.764 -5.223 1.00 5.53 H new ATOM 0 HE2 TYR A 53 8.211 11.094 -8.216 1.00 52.42 H new ATOM 0 HH TYR A 53 10.867 9.627 -7.939 1.00 12.43 H new ATOM 459 N LEU A 54 5.691 6.088 -3.702 1.00 5.43 N ATOM 460 CA LEU A 54 6.434 5.020 -3.032 1.00 25.12 C ATOM 461 C LEU A 54 6.074 3.643 -3.585 1.00 43.44 C ATOM 462 O LEU A 54 6.915 2.742 -3.547 1.00 62.30 O ATOM 463 CB LEU A 54 6.165 5.032 -1.519 1.00 71.31 C ATOM 464 CG LEU A 54 6.849 6.144 -0.706 1.00 52.34 C ATOM 465 CD1 LEU A 54 8.352 6.098 -0.896 1.00 70.31 C ATOM 466 CD2 LEU A 54 6.457 7.576 -0.980 1.00 41.22 C ATOM 0 H LEU A 54 5.124 6.653 -3.070 1.00 5.43 H new ATOM 0 HA LEU A 54 7.491 5.209 -3.221 1.00 25.12 H new ATOM 0 HB2 LEU A 54 5.089 5.111 -1.365 1.00 71.31 H new ATOM 0 HB3 LEU A 54 6.476 4.071 -1.110 1.00 71.31 H new ATOM 0 HG LEU A 54 6.503 5.909 0.301 1.00 52.34 H new ATOM 0 HD11 LEU A 54 8.817 6.893 -0.313 1.00 70.31 H new ATOM 0 HD12 LEU A 54 8.732 5.133 -0.561 1.00 70.31 H new ATOM 0 HD13 LEU A 54 8.590 6.236 -1.951 1.00 70.31 H new ATOM 0 HD21 LEU A 54 7.025 8.240 -0.329 1.00 41.22 H new ATOM 0 HD22 LEU A 54 6.671 7.819 -2.021 1.00 41.22 H new ATOM 0 HD23 LEU A 54 5.392 7.705 -0.789 1.00 41.22 H new ATOM 478 N ALA A 55 4.842 3.466 -4.064 1.00 3.14 N ATOM 479 CA ALA A 55 4.370 2.226 -4.638 1.00 22.34 C ATOM 480 C ALA A 55 4.936 2.042 -6.045 1.00 10.34 C ATOM 481 O ALA A 55 5.519 0.988 -6.296 1.00 63.14 O ATOM 482 CB ALA A 55 2.841 2.207 -4.603 1.00 1.12 C ATOM 0 H ALA A 55 4.137 4.203 -4.059 1.00 3.14 H new ATOM 0 HA ALA A 55 4.724 1.378 -4.052 1.00 22.34 H new ATOM 0 HB1 ALA A 55 2.479 1.274 -5.035 1.00 1.12 H new ATOM 0 HB2 ALA A 55 2.500 2.286 -3.571 1.00 1.12 H new ATOM 0 HB3 ALA A 55 2.453 3.048 -5.179 1.00 1.12 H new ATOM 488 N GLN A 56 4.805 3.032 -6.946 1.00 23.43 N ATOM 489 CA GLN A 56 5.323 2.840 -8.315 1.00 22.05 C ATOM 490 C GLN A 56 6.843 2.670 -8.296 1.00 53.12 C ATOM 491 O GLN A 56 7.408 1.815 -8.975 1.00 72.20 O ATOM 492 CB GLN A 56 5.012 3.997 -9.291 1.00 63.40 C ATOM 493 CG GLN A 56 3.701 4.750 -9.095 1.00 2.35 C ATOM 494 CD GLN A 56 2.478 3.846 -8.955 1.00 13.32 C ATOM 495 OE1 GLN A 56 2.279 2.901 -9.711 1.00 61.13 O ATOM 496 NE2 GLN A 56 1.637 4.102 -7.968 1.00 61.30 N ATOM 0 H GLN A 56 4.366 3.935 -6.766 1.00 23.43 H new ATOM 0 HA GLN A 56 4.810 1.948 -8.673 1.00 22.05 H new ATOM 0 HB2 GLN A 56 5.827 4.718 -9.228 1.00 63.40 H new ATOM 0 HB3 GLN A 56 5.020 3.594 -10.304 1.00 63.40 H new ATOM 0 HG2 GLN A 56 3.782 5.374 -8.205 1.00 2.35 H new ATOM 0 HG3 GLN A 56 3.549 5.420 -9.941 1.00 2.35 H new ATOM 0 HE21 GLN A 56 1.809 4.890 -7.343 1.00 61.30 H new ATOM 0 HE22 GLN A 56 0.816 3.512 -7.831 1.00 61.30 H new ATOM 505 N HIS A 57 7.513 3.532 -7.533 1.00 50.23 N ATOM 506 CA HIS A 57 8.934 3.808 -7.649 1.00 44.11 C ATOM 507 C HIS A 57 9.757 2.742 -6.902 1.00 31.24 C ATOM 508 O HIS A 57 10.992 2.790 -6.901 1.00 14.51 O ATOM 509 CB HIS A 57 9.160 5.225 -7.099 1.00 5.33 C ATOM 510 CG HIS A 57 10.227 6.072 -7.735 1.00 63.10 C ATOM 511 ND1 HIS A 57 11.575 5.819 -7.838 1.00 72.43 N ATOM 512 CD2 HIS A 57 10.002 7.329 -8.223 1.00 12.53 C ATOM 513 CE1 HIS A 57 12.154 6.919 -8.357 1.00 3.34 C ATOM 514 NE2 HIS A 57 11.235 7.882 -8.567 1.00 45.32 N ATOM 0 H HIS A 57 7.062 4.072 -6.795 1.00 50.23 H new ATOM 0 HA HIS A 57 9.268 3.763 -8.686 1.00 44.11 H new ATOM 0 HB2 HIS A 57 8.217 5.766 -7.174 1.00 5.33 H new ATOM 0 HB3 HIS A 57 9.393 5.137 -6.038 1.00 5.33 H new ATOM 0 HD1 HIS A 57 12.049 4.957 -7.570 1.00 72.43 H new ATOM 0 HD2 HIS A 57 9.040 7.809 -8.324 1.00 12.53 H new ATOM 0 HE1 HIS A 57 13.207 7.016 -8.574 1.00 3.34 H new ATOM 522 N ASP A 58 9.067 1.793 -6.248 1.00 74.01 N ATOM 523 CA ASP A 58 9.595 0.807 -5.313 1.00 33.22 C ATOM 524 C ASP A 58 10.768 0.049 -5.910 1.00 74.04 C ATOM 525 O ASP A 58 11.764 -0.158 -5.228 1.00 41.24 O ATOM 526 CB ASP A 58 8.495 -0.192 -4.916 1.00 23.34 C ATOM 527 CG ASP A 58 8.993 -1.268 -3.941 1.00 53.10 C ATOM 528 OD1 ASP A 58 9.305 -0.944 -2.773 1.00 41.40 O1- ATOM 529 OD2 ASP A 58 8.929 -2.477 -4.275 1.00 12.33 O ATOM 0 H ASP A 58 8.059 1.695 -6.372 1.00 74.01 H new ATOM 0 HA ASP A 58 9.942 1.344 -4.430 1.00 33.22 H new ATOM 0 HB2 ASP A 58 7.666 0.349 -4.460 1.00 23.34 H new ATOM 0 HB3 ASP A 58 8.106 -0.673 -5.813 1.00 23.34 H new ATOM 534 N GLY A 59 10.667 -0.338 -7.183 1.00 64.03 N ATOM 535 CA GLY A 59 11.682 -1.141 -7.855 1.00 1.35 C ATOM 536 C GLY A 59 13.020 -0.418 -7.929 1.00 10.45 C ATOM 537 O GLY A 59 14.054 -0.995 -7.586 1.00 21.24 O ATOM 0 H GLY A 59 9.873 -0.100 -7.777 1.00 64.03 H new ATOM 0 HA2 GLY A 59 11.808 -2.085 -7.325 1.00 1.35 H new ATOM 0 HA3 GLY A 59 11.344 -1.384 -8.862 1.00 1.35 H new ATOM 541 N GLU A 60 12.990 0.844 -8.359 1.00 42.40 N ATOM 542 CA GLU A 60 14.169 1.689 -8.465 1.00 30.05 C ATOM 543 C GLU A 60 14.748 1.915 -7.071 1.00 64.33 C ATOM 544 O GLU A 60 15.927 1.673 -6.853 1.00 62.02 O ATOM 545 CB GLU A 60 13.783 3.010 -9.145 1.00 31.15 C ATOM 546 CG GLU A 60 14.979 3.967 -9.284 1.00 33.45 C ATOM 547 CD GLU A 60 14.607 5.304 -9.929 1.00 44.33 C ATOM 548 OE1 GLU A 60 13.575 5.354 -10.635 1.00 1.13 O ATOM 549 OE2 GLU A 60 15.313 6.295 -9.631 1.00 65.21 O1- ATOM 0 H GLU A 60 12.130 1.310 -8.647 1.00 42.40 H new ATOM 0 HA GLU A 60 14.935 1.209 -9.074 1.00 30.05 H new ATOM 0 HB2 GLU A 60 13.371 2.801 -10.132 1.00 31.15 H new ATOM 0 HB3 GLU A 60 12.996 3.497 -8.568 1.00 31.15 H new ATOM 0 HG2 GLU A 60 15.405 4.152 -8.298 1.00 33.45 H new ATOM 0 HG3 GLU A 60 15.754 3.486 -9.881 1.00 33.45 H new ATOM 556 N ILE A 61 13.921 2.345 -6.116 1.00 53.41 N ATOM 557 CA ILE A 61 14.343 2.578 -4.738 1.00 4.51 C ATOM 558 C ILE A 61 15.029 1.318 -4.181 1.00 23.02 C ATOM 559 O ILE A 61 16.080 1.403 -3.549 1.00 34.34 O ATOM 560 CB ILE A 61 13.116 2.993 -3.896 1.00 71.30 C ATOM 561 CG1 ILE A 61 12.451 4.302 -4.389 1.00 2.12 C ATOM 562 CG2 ILE A 61 13.476 3.159 -2.409 1.00 31.05 C ATOM 563 CD1 ILE A 61 11.019 4.468 -3.856 1.00 24.01 C ATOM 0 H ILE A 61 12.934 2.542 -6.281 1.00 53.41 H new ATOM 0 HA ILE A 61 15.071 3.388 -4.696 1.00 4.51 H new ATOM 0 HB ILE A 61 12.403 2.178 -4.019 1.00 71.30 H new ATOM 0 HG12 ILE A 61 13.054 5.154 -4.074 1.00 2.12 H new ATOM 0 HG13 ILE A 61 12.433 4.309 -5.479 1.00 2.12 H new ATOM 0 HG21 ILE A 61 12.587 3.451 -1.850 1.00 31.05 H new ATOM 0 HG22 ILE A 61 13.856 2.215 -2.019 1.00 31.05 H new ATOM 0 HG23 ILE A 61 14.240 3.929 -2.303 1.00 31.05 H new ATOM 0 HD11 ILE A 61 10.597 5.401 -4.230 1.00 24.01 H new ATOM 0 HD12 ILE A 61 10.406 3.632 -4.193 1.00 24.01 H new ATOM 0 HD13 ILE A 61 11.037 4.489 -2.766 1.00 24.01 H new ATOM 575 N ARG A 62 14.429 0.144 -4.374 1.00 44.20 N ATOM 576 CA ARG A 62 14.920 -1.138 -3.875 1.00 41.43 C ATOM 577 C ARG A 62 16.221 -1.538 -4.575 1.00 52.52 C ATOM 578 O ARG A 62 17.074 -2.173 -3.949 1.00 64.40 O ATOM 579 CB ARG A 62 13.786 -2.147 -4.109 1.00 4.54 C ATOM 580 CG ARG A 62 13.911 -3.487 -3.396 1.00 25.32 C ATOM 581 CD ARG A 62 12.729 -4.366 -3.836 1.00 44.12 C ATOM 582 NE ARG A 62 12.319 -5.318 -2.797 1.00 52.43 N ATOM 583 CZ ARG A 62 12.923 -6.467 -2.485 1.00 65.24 C ATOM 584 NH1 ARG A 62 14.037 -6.845 -3.102 1.00 72.14 N1+ ATOM 585 NH2 ARG A 62 12.410 -7.249 -1.549 1.00 22.24 N ATOM 0 H ARG A 62 13.559 0.057 -4.899 1.00 44.20 H new ATOM 0 HA ARG A 62 15.170 -1.093 -2.815 1.00 41.43 H new ATOM 0 HB2 ARG A 62 12.848 -1.684 -3.802 1.00 4.54 H new ATOM 0 HB3 ARG A 62 13.713 -2.336 -5.180 1.00 4.54 H new ATOM 0 HG2 ARG A 62 14.857 -3.966 -3.647 1.00 25.32 H new ATOM 0 HG3 ARG A 62 13.901 -3.347 -2.315 1.00 25.32 H new ATOM 0 HD2 ARG A 62 11.883 -3.729 -4.095 1.00 44.12 H new ATOM 0 HD3 ARG A 62 13.003 -4.913 -4.738 1.00 44.12 H new ATOM 0 HE ARG A 62 11.487 -5.077 -2.258 1.00 52.43 H new ATOM 0 HH11 ARG A 62 14.444 -6.254 -3.827 1.00 72.14 H new ATOM 0 HH12 ARG A 62 14.485 -7.726 -2.851 1.00 72.14 H new ATOM 0 HH21 ARG A 62 11.554 -6.974 -1.067 1.00 22.24 H new ATOM 0 HH22 ARG A 62 12.870 -8.127 -1.309 1.00 22.24 H new ATOM 599 N ALA A 63 16.368 -1.188 -5.854 1.00 63.20 N ATOM 600 CA ALA A 63 17.574 -1.411 -6.636 1.00 25.21 C ATOM 601 C ALA A 63 18.706 -0.501 -6.149 1.00 61.34 C ATOM 602 O ALA A 63 19.837 -0.958 -5.982 1.00 1.34 O ATOM 603 CB ALA A 63 17.260 -1.174 -8.120 1.00 1.33 C ATOM 0 H ALA A 63 15.628 -0.729 -6.385 1.00 63.20 H new ATOM 0 HA ALA A 63 17.910 -2.440 -6.509 1.00 25.21 H new ATOM 0 HB1 ALA A 63 18.159 -1.339 -8.713 1.00 1.33 H new ATOM 0 HB2 ALA A 63 16.481 -1.865 -8.442 1.00 1.33 H new ATOM 0 HB3 ALA A 63 16.916 -0.149 -8.260 1.00 1.33 H new ATOM 609 N GLU A 64 18.415 0.773 -5.903 1.00 61.21 N ATOM 610 CA GLU A 64 19.383 1.743 -5.415 1.00 31.41 C ATOM 611 C GLU A 64 19.818 1.361 -3.999 1.00 53.10 C ATOM 612 O GLU A 64 21.007 1.283 -3.706 1.00 43.50 O ATOM 613 CB GLU A 64 18.766 3.148 -5.484 1.00 25.45 C ATOM 614 CG GLU A 64 19.727 4.271 -5.039 1.00 31.32 C ATOM 615 CD GLU A 64 21.126 4.223 -5.678 1.00 50.12 C ATOM 616 OE1 GLU A 64 21.257 3.779 -6.842 1.00 42.13 O1- ATOM 617 OE2 GLU A 64 22.102 4.627 -5.003 1.00 31.41 O ATOM 0 H GLU A 64 17.483 1.164 -6.040 1.00 61.21 H new ATOM 0 HA GLU A 64 20.277 1.745 -6.038 1.00 31.41 H new ATOM 0 HB2 GLU A 64 18.442 3.343 -6.506 1.00 25.45 H new ATOM 0 HB3 GLU A 64 17.875 3.175 -4.857 1.00 25.45 H new ATOM 0 HG2 GLU A 64 19.270 5.233 -5.273 1.00 31.32 H new ATOM 0 HG3 GLU A 64 19.837 4.226 -3.956 1.00 31.32 H new ATOM 624 N ALA A 65 18.863 1.026 -3.126 1.00 2.24 N ATOM 625 CA ALA A 65 19.155 0.535 -1.790 1.00 11.55 C ATOM 626 C ALA A 65 20.000 -0.738 -1.850 1.00 54.13 C ATOM 627 O ALA A 65 20.887 -0.914 -1.022 1.00 42.21 O ATOM 628 CB ALA A 65 17.849 0.286 -1.036 1.00 1.45 C ATOM 0 H ALA A 65 17.866 1.090 -3.333 1.00 2.24 H new ATOM 0 HA ALA A 65 19.732 1.290 -1.256 1.00 11.55 H new ATOM 0 HB1 ALA A 65 18.072 -0.082 -0.034 1.00 1.45 H new ATOM 0 HB2 ALA A 65 17.287 1.217 -0.964 1.00 1.45 H new ATOM 0 HB3 ALA A 65 17.255 -0.455 -1.571 1.00 1.45 H new ATOM 634 N ALA A 66 19.747 -1.636 -2.810 1.00 51.23 N ATOM 635 CA ALA A 66 20.607 -2.795 -3.019 1.00 3.33 C ATOM 636 C ALA A 66 22.014 -2.408 -3.484 1.00 10.45 C ATOM 637 O ALA A 66 22.962 -3.123 -3.154 1.00 71.40 O ATOM 638 CB ALA A 66 19.971 -3.735 -4.042 1.00 31.31 C ATOM 0 H ALA A 66 18.955 -1.578 -3.450 1.00 51.23 H new ATOM 0 HA ALA A 66 20.708 -3.296 -2.056 1.00 3.33 H new ATOM 0 HB1 ALA A 66 20.618 -4.599 -4.194 1.00 31.31 H new ATOM 0 HB2 ALA A 66 19.000 -4.069 -3.675 1.00 31.31 H new ATOM 0 HB3 ALA A 66 19.840 -3.209 -4.988 1.00 31.31 H new ATOM 644 N ALA A 67 22.157 -1.353 -4.288 1.00 70.13 N ATOM 645 CA ALA A 67 23.442 -0.882 -4.795 1.00 10.31 C ATOM 646 C ALA A 67 24.229 -0.069 -3.761 1.00 30.04 C ATOM 647 O ALA A 67 25.417 0.187 -3.990 1.00 64.14 O ATOM 648 CB ALA A 67 23.209 -0.036 -6.051 1.00 41.33 C ATOM 0 H ALA A 67 21.367 -0.793 -4.609 1.00 70.13 H new ATOM 0 HA ALA A 67 24.043 -1.761 -5.029 1.00 10.31 H new ATOM 0 HB1 ALA A 67 24.166 0.318 -6.434 1.00 41.33 H new ATOM 0 HB2 ALA A 67 22.716 -0.642 -6.811 1.00 41.33 H new ATOM 0 HB3 ALA A 67 22.579 0.818 -5.803 1.00 41.33 H new ATOM 654 N ASP A 68 23.605 0.339 -2.651 1.00 61.42 N ATOM 655 CA ASP A 68 24.213 1.215 -1.654 1.00 10.35 C ATOM 656 C ASP A 68 25.471 0.531 -1.093 1.00 34.03 C ATOM 657 O ASP A 68 25.437 -0.684 -0.848 1.00 62.02 O ATOM 658 CB ASP A 68 23.174 1.465 -0.541 1.00 42.10 C ATOM 659 CG ASP A 68 23.674 2.396 0.560 1.00 51.51 C ATOM 660 OD1 ASP A 68 24.547 2.001 1.369 1.00 50.23 O ATOM 661 OD2 ASP A 68 23.179 3.542 0.652 1.00 51.41 O1- ATOM 0 H ASP A 68 22.650 0.064 -2.420 1.00 61.42 H new ATOM 0 HA ASP A 68 24.507 2.170 -2.090 1.00 10.35 H new ATOM 0 HB2 ASP A 68 22.274 1.890 -0.984 1.00 42.10 H new ATOM 0 HB3 ASP A 68 22.891 0.510 -0.098 1.00 42.10 H new ATOM 666 N PRO A 69 26.560 1.276 -0.794 1.00 44.10 N ATOM 667 CA PRO A 69 27.845 0.690 -0.412 1.00 4.13 C ATOM 668 C PRO A 69 27.723 -0.178 0.840 1.00 21.24 C ATOM 669 O PRO A 69 28.351 -1.240 0.925 1.00 34.05 O ATOM 670 CB PRO A 69 28.817 1.865 -0.216 1.00 13.44 C ATOM 671 CG PRO A 69 27.909 3.076 -0.036 1.00 44.14 C ATOM 672 CD PRO A 69 26.698 2.723 -0.895 1.00 42.40 C ATOM 0 HA PRO A 69 28.213 0.016 -1.186 1.00 4.13 H new ATOM 0 HB2 PRO A 69 29.455 1.713 0.655 1.00 13.44 H new ATOM 0 HB3 PRO A 69 29.475 1.985 -1.077 1.00 13.44 H new ATOM 0 HG2 PRO A 69 27.634 3.224 1.008 1.00 44.14 H new ATOM 0 HG3 PRO A 69 28.389 3.995 -0.372 1.00 44.14 H new ATOM 0 HD2 PRO A 69 25.801 3.229 -0.537 1.00 42.40 H new ATOM 0 HD3 PRO A 69 26.847 3.032 -1.930 1.00 42.40 H new ATOM 680 N ALA A 70 26.876 0.251 1.779 1.00 70.01 N ATOM 681 CA ALA A 70 26.669 -0.432 3.037 1.00 72.41 C ATOM 682 C ALA A 70 25.994 -1.775 2.791 1.00 5.41 C ATOM 683 O ALA A 70 26.361 -2.761 3.423 1.00 30.13 O ATOM 684 CB ALA A 70 25.821 0.444 3.963 1.00 25.35 C ATOM 0 H ALA A 70 26.312 1.095 1.676 1.00 70.01 H new ATOM 0 HA ALA A 70 27.630 -0.615 3.517 1.00 72.41 H new ATOM 0 HB1 ALA A 70 25.666 -0.072 4.911 1.00 25.35 H new ATOM 0 HB2 ALA A 70 26.336 1.388 4.144 1.00 25.35 H new ATOM 0 HB3 ALA A 70 24.857 0.641 3.495 1.00 25.35 H new ATOM 690 N VAL A 71 25.017 -1.835 1.885 1.00 64.03 N ATOM 691 CA VAL A 71 24.258 -3.052 1.642 1.00 63.33 C ATOM 692 C VAL A 71 25.115 -4.059 0.886 1.00 54.14 C ATOM 693 O VAL A 71 25.126 -5.234 1.262 1.00 65.01 O ATOM 694 CB VAL A 71 22.938 -2.723 0.923 1.00 50.52 C ATOM 695 CG1 VAL A 71 22.121 -3.989 0.588 1.00 51.22 C ATOM 696 CG2 VAL A 71 22.101 -1.768 1.799 1.00 45.24 C ATOM 0 H VAL A 71 24.735 -1.045 1.305 1.00 64.03 H new ATOM 0 HA VAL A 71 23.988 -3.516 2.591 1.00 63.33 H new ATOM 0 HB VAL A 71 23.186 -2.243 -0.024 1.00 50.52 H new ATOM 0 HG11 VAL A 71 21.199 -3.704 0.082 1.00 51.22 H new ATOM 0 HG12 VAL A 71 22.707 -4.638 -0.063 1.00 51.22 H new ATOM 0 HG13 VAL A 71 21.880 -4.521 1.509 1.00 51.22 H new ATOM 0 HG21 VAL A 71 21.166 -1.534 1.291 1.00 45.24 H new ATOM 0 HG22 VAL A 71 21.885 -2.246 2.755 1.00 45.24 H new ATOM 0 HG23 VAL A 71 22.660 -0.848 1.971 1.00 45.24 H new ATOM 706 N VAL A 72 25.844 -3.639 -0.153 1.00 62.03 N ATOM 707 CA VAL A 72 26.715 -4.569 -0.873 1.00 45.43 C ATOM 708 C VAL A 72 27.781 -5.136 0.078 1.00 42.11 C ATOM 709 O VAL A 72 27.987 -6.355 0.123 1.00 32.13 O ATOM 710 CB VAL A 72 27.287 -3.936 -2.158 1.00 65.31 C ATOM 711 CG1 VAL A 72 26.149 -3.569 -3.119 1.00 1.31 C ATOM 712 CG2 VAL A 72 28.122 -2.668 -1.981 1.00 73.22 C ATOM 0 H VAL A 72 25.849 -2.683 -0.507 1.00 62.03 H new ATOM 0 HA VAL A 72 26.127 -5.418 -1.221 1.00 45.43 H new ATOM 0 HB VAL A 72 27.953 -4.711 -2.537 1.00 65.31 H new ATOM 0 HG11 VAL A 72 26.565 -3.123 -4.022 1.00 1.31 H new ATOM 0 HG12 VAL A 72 25.591 -4.468 -3.382 1.00 1.31 H new ATOM 0 HG13 VAL A 72 25.481 -2.855 -2.637 1.00 1.31 H new ATOM 0 HG21 VAL A 72 28.467 -2.320 -2.955 1.00 73.22 H new ATOM 0 HG22 VAL A 72 27.513 -1.894 -1.514 1.00 73.22 H new ATOM 0 HG23 VAL A 72 28.982 -2.884 -1.348 1.00 73.22 H new ATOM 722 N ALA A 73 28.387 -4.265 0.891 1.00 71.12 N ATOM 723 CA ALA A 73 29.400 -4.631 1.877 1.00 65.31 C ATOM 724 C ALA A 73 28.839 -5.618 2.902 1.00 74.31 C ATOM 725 O ALA A 73 29.375 -6.723 3.059 1.00 45.54 O ATOM 726 CB ALA A 73 29.942 -3.382 2.584 1.00 11.15 C ATOM 0 H ALA A 73 28.180 -3.266 0.879 1.00 71.12 H new ATOM 0 HA ALA A 73 30.220 -5.117 1.349 1.00 65.31 H new ATOM 0 HB1 ALA A 73 30.696 -3.676 3.315 1.00 11.15 H new ATOM 0 HB2 ALA A 73 30.390 -2.714 1.849 1.00 11.15 H new ATOM 0 HB3 ALA A 73 29.126 -2.868 3.091 1.00 11.15 H new ATOM 732 N ALA A 74 27.780 -5.217 3.611 1.00 50.52 N ATOM 733 CA ALA A 74 27.244 -5.968 4.732 1.00 71.11 C ATOM 734 C ALA A 74 26.736 -7.334 4.280 1.00 61.10 C ATOM 735 O ALA A 74 26.959 -8.322 4.977 1.00 43.44 O ATOM 736 CB ALA A 74 26.130 -5.180 5.432 1.00 43.32 C ATOM 0 H ALA A 74 27.272 -4.354 3.416 1.00 50.52 H new ATOM 0 HA ALA A 74 28.051 -6.127 5.447 1.00 71.11 H new ATOM 0 HB1 ALA A 74 25.743 -5.762 6.269 1.00 43.32 H new ATOM 0 HB2 ALA A 74 26.529 -4.235 5.801 1.00 43.32 H new ATOM 0 HB3 ALA A 74 25.325 -4.982 4.725 1.00 43.32 H new ATOM 742 N LYS A 75 26.066 -7.400 3.124 1.00 34.42 N ATOM 743 CA LYS A 75 25.552 -8.646 2.563 1.00 23.42 C ATOM 744 C LYS A 75 26.708 -9.562 2.144 1.00 12.21 C ATOM 745 O LYS A 75 26.641 -10.770 2.396 1.00 61.13 O ATOM 746 CB LYS A 75 24.595 -8.285 1.415 1.00 41.31 C ATOM 747 CG LYS A 75 23.689 -9.421 0.923 1.00 3.43 C ATOM 748 CD LYS A 75 24.434 -10.450 0.065 1.00 73.12 C ATOM 749 CE LYS A 75 23.678 -10.854 -1.201 1.00 53.42 C ATOM 750 NZ LYS A 75 23.619 -9.751 -2.185 1.00 11.42 N1+ ATOM 0 H LYS A 75 25.866 -6.581 2.550 1.00 34.42 H new ATOM 0 HA LYS A 75 24.990 -9.217 3.302 1.00 23.42 H new ATOM 0 HB2 LYS A 75 23.965 -7.457 1.739 1.00 41.31 H new ATOM 0 HB3 LYS A 75 25.186 -7.926 0.573 1.00 41.31 H new ATOM 0 HG2 LYS A 75 23.247 -9.924 1.783 1.00 3.43 H new ATOM 0 HG3 LYS A 75 22.868 -8.999 0.344 1.00 3.43 H new ATOM 0 HD2 LYS A 75 25.405 -10.041 -0.216 1.00 73.12 H new ATOM 0 HD3 LYS A 75 24.624 -11.340 0.664 1.00 73.12 H new ATOM 0 HE2 LYS A 75 24.164 -11.718 -1.654 1.00 53.42 H new ATOM 0 HE3 LYS A 75 22.665 -11.159 -0.937 1.00 53.42 H new ATOM 0 HZ1 LYS A 75 23.236 -10.108 -3.084 1.00 11.42 H new ATOM 0 HZ2 LYS A 75 23.004 -8.995 -1.822 1.00 11.42 H new ATOM 0 HZ3 LYS A 75 24.576 -9.374 -2.342 1.00 11.42 H new ATOM 764 N ALA A 76 27.766 -9.011 1.531 1.00 11.15 N ATOM 765 CA ALA A 76 28.940 -9.794 1.149 1.00 12.45 C ATOM 766 C ALA A 76 29.533 -10.478 2.382 1.00 4.53 C ATOM 767 O ALA A 76 29.771 -11.684 2.344 1.00 45.14 O ATOM 768 CB ALA A 76 29.994 -8.925 0.449 1.00 33.25 C ATOM 0 H ALA A 76 27.828 -8.022 1.290 1.00 11.15 H new ATOM 0 HA ALA A 76 28.624 -10.556 0.437 1.00 12.45 H new ATOM 0 HB1 ALA A 76 30.852 -9.540 0.180 1.00 33.25 H new ATOM 0 HB2 ALA A 76 29.564 -8.487 -0.452 1.00 33.25 H new ATOM 0 HB3 ALA A 76 30.315 -8.130 1.122 1.00 33.25 H new ATOM 774 N ALA A 77 29.743 -9.727 3.470 1.00 25.42 N ATOM 775 CA ALA A 77 30.259 -10.293 4.710 1.00 63.40 C ATOM 776 C ALA A 77 29.287 -11.310 5.307 1.00 14.41 C ATOM 777 O ALA A 77 29.717 -12.390 5.691 1.00 41.23 O ATOM 778 CB ALA A 77 30.585 -9.188 5.719 1.00 21.41 C ATOM 0 H ALA A 77 29.561 -8.724 3.511 1.00 25.42 H new ATOM 0 HA ALA A 77 31.183 -10.821 4.474 1.00 63.40 H new ATOM 0 HB1 ALA A 77 30.968 -9.635 6.636 1.00 21.41 H new ATOM 0 HB2 ALA A 77 31.337 -8.521 5.298 1.00 21.41 H new ATOM 0 HB3 ALA A 77 29.681 -8.621 5.942 1.00 21.41 H new ATOM 784 N LEU A 78 27.990 -11.005 5.376 1.00 21.13 N ATOM 785 CA LEU A 78 26.982 -11.888 5.959 1.00 72.34 C ATOM 786 C LEU A 78 26.977 -13.266 5.295 1.00 44.12 C ATOM 787 O LEU A 78 26.891 -14.273 5.992 1.00 45.51 O ATOM 788 CB LEU A 78 25.613 -11.196 5.888 1.00 71.32 C ATOM 789 CG LEU A 78 24.398 -12.081 6.239 1.00 24.03 C ATOM 790 CD1 LEU A 78 24.405 -12.595 7.680 1.00 31.22 C ATOM 791 CD2 LEU A 78 23.116 -11.264 6.040 1.00 31.05 C ATOM 0 H LEU A 78 27.607 -10.128 5.024 1.00 21.13 H new ATOM 0 HA LEU A 78 27.226 -12.071 7.005 1.00 72.34 H new ATOM 0 HB2 LEU A 78 25.623 -10.340 6.563 1.00 71.32 H new ATOM 0 HB3 LEU A 78 25.476 -10.805 4.880 1.00 71.32 H new ATOM 0 HG LEU A 78 24.448 -12.948 5.581 1.00 24.03 H new ATOM 0 HD11 LEU A 78 23.521 -13.209 7.852 1.00 31.22 H new ATOM 0 HD12 LEU A 78 25.300 -13.193 7.849 1.00 31.22 H new ATOM 0 HD13 LEU A 78 24.399 -11.750 8.368 1.00 31.22 H new ATOM 0 HD21 LEU A 78 22.251 -11.880 6.285 1.00 31.05 H new ATOM 0 HD22 LEU A 78 23.136 -10.391 6.692 1.00 31.05 H new ATOM 0 HD23 LEU A 78 23.048 -10.940 5.001 1.00 31.05 H new ATOM 803 N ASP A 79 27.106 -13.348 3.968 1.00 11.31 N ATOM 804 CA ASP A 79 27.159 -14.653 3.289 1.00 73.20 C ATOM 805 C ASP A 79 28.487 -15.393 3.486 1.00 4.53 C ATOM 806 O ASP A 79 28.619 -16.534 3.031 1.00 2.52 O ATOM 807 CB ASP A 79 26.852 -14.497 1.795 1.00 65.40 C ATOM 808 CG ASP A 79 25.366 -14.650 1.472 1.00 61.01 C ATOM 809 OD1 ASP A 79 24.700 -15.531 2.065 1.00 31.02 O1- ATOM 810 OD2 ASP A 79 24.865 -13.889 0.614 1.00 42.21 O ATOM 0 H ASP A 79 27.175 -12.542 3.347 1.00 11.31 H new ATOM 0 HA ASP A 79 26.391 -15.269 3.758 1.00 73.20 H new ATOM 0 HB2 ASP A 79 27.192 -13.517 1.460 1.00 65.40 H new ATOM 0 HB3 ASP A 79 27.419 -15.240 1.234 1.00 65.40 H new ATOM 815 N ALA A 80 29.467 -14.776 4.150 1.00 54.14 N ATOM 816 CA ALA A 80 30.744 -15.370 4.516 1.00 14.34 C ATOM 817 C ALA A 80 30.861 -15.579 6.035 1.00 33.01 C ATOM 818 O ALA A 80 31.852 -16.166 6.482 1.00 23.41 O ATOM 819 CB ALA A 80 31.872 -14.476 3.988 1.00 24.14 C ATOM 0 H ALA A 80 29.383 -13.807 4.458 1.00 54.14 H new ATOM 0 HA ALA A 80 30.820 -16.359 4.063 1.00 14.34 H new ATOM 0 HB1 ALA A 80 32.836 -14.910 4.256 1.00 24.14 H new ATOM 0 HB2 ALA A 80 31.797 -14.399 2.903 1.00 24.14 H new ATOM 0 HB3 ALA A 80 31.786 -13.483 4.429 1.00 24.14 H new ATOM 825 N VAL A 81 29.885 -15.115 6.826 1.00 51.42 N ATOM 826 CA VAL A 81 29.853 -15.155 8.292 1.00 44.50 C ATOM 827 C VAL A 81 28.444 -15.631 8.710 1.00 65.04 C ATOM 828 O VAL A 81 27.815 -15.096 9.624 1.00 30.42 O ATOM 829 CB VAL A 81 30.279 -13.791 8.904 1.00 10.21 C ATOM 830 CG1 VAL A 81 30.513 -13.852 10.424 1.00 23.34 C ATOM 831 CG2 VAL A 81 31.581 -13.236 8.313 1.00 72.43 C ATOM 0 H VAL A 81 29.050 -14.677 6.437 1.00 51.42 H new ATOM 0 HA VAL A 81 30.582 -15.861 8.689 1.00 44.50 H new ATOM 0 HB VAL A 81 29.434 -13.146 8.662 1.00 10.21 H new ATOM 0 HG11 VAL A 81 30.808 -12.867 10.787 1.00 23.34 H new ATOM 0 HG12 VAL A 81 29.594 -14.162 10.921 1.00 23.34 H new ATOM 0 HG13 VAL A 81 31.303 -14.570 10.642 1.00 23.34 H new ATOM 0 HG21 VAL A 81 31.818 -12.283 8.786 1.00 72.43 H new ATOM 0 HG22 VAL A 81 32.392 -13.942 8.493 1.00 72.43 H new ATOM 0 HG23 VAL A 81 31.460 -13.088 7.240 1.00 72.43 H new ATOM 841 N GLU A 82 27.918 -16.631 7.998 1.00 2.13 N ATOM 842 CA GLU A 82 26.655 -17.271 8.325 1.00 65.10 C ATOM 843 C GLU A 82 26.867 -18.282 9.470 1.00 63.20 C ATOM 844 O GLU A 82 27.775 -18.146 10.294 1.00 74.20 O ATOM 845 CB GLU A 82 26.005 -17.840 7.055 1.00 22.43 C ATOM 846 CG GLU A 82 26.725 -19.028 6.394 1.00 2.35 C ATOM 847 CD GLU A 82 25.785 -19.887 5.543 1.00 70.00 C ATOM 848 OE1 GLU A 82 24.545 -19.727 5.623 1.00 22.01 O ATOM 849 OE2 GLU A 82 26.279 -20.821 4.880 1.00 63.43 O1- ATOM 0 H GLU A 82 28.368 -17.019 7.169 1.00 2.13 H new ATOM 0 HA GLU A 82 25.935 -16.548 8.707 1.00 65.10 H new ATOM 0 HB2 GLU A 82 24.989 -18.149 7.300 1.00 22.43 H new ATOM 0 HB3 GLU A 82 25.926 -17.037 6.322 1.00 22.43 H new ATOM 0 HG2 GLU A 82 27.536 -18.654 5.769 1.00 2.35 H new ATOM 0 HG3 GLU A 82 27.179 -19.649 7.167 1.00 2.35 H new ATOM 856 N GLY A 83 26.003 -19.295 9.546 1.00 10.32 N ATOM 857 CA GLY A 83 26.238 -20.494 10.338 1.00 14.25 C ATOM 858 C GLY A 83 26.063 -20.260 11.837 1.00 10.21 C ATOM 859 O GLY A 83 26.613 -21.012 12.649 1.00 34.35 O ATOM 0 H GLY A 83 25.111 -19.302 9.052 1.00 10.32 H new ATOM 0 HA2 GLY A 83 25.552 -21.277 10.015 1.00 14.25 H new ATOM 0 HA3 GLY A 83 27.248 -20.857 10.148 1.00 14.25 H new ATOM 863 N GLY A 84 25.354 -19.192 12.207 1.00 12.25 N ATOM 864 CA GLY A 84 25.223 -18.786 13.591 1.00 13.42 C ATOM 865 C GLY A 84 26.575 -18.490 14.238 1.00 41.42 C ATOM 866 O GLY A 84 26.710 -18.683 15.446 1.00 25.45 O ATOM 0 H GLY A 84 24.858 -18.590 11.550 1.00 12.25 H new ATOM 0 HA2 GLY A 84 24.593 -17.899 13.649 1.00 13.42 H new ATOM 0 HA3 GLY A 84 24.718 -19.573 14.152 1.00 13.42 H new ATOM 870 N SER A 85 27.545 -18.020 13.444 1.00 5.22 N ATOM 871 CA SER A 85 28.851 -17.527 13.864 1.00 4.32 C ATOM 872 C SER A 85 28.721 -16.618 15.090 1.00 52.52 C ATOM 873 O SER A 85 27.694 -15.955 15.284 1.00 73.02 O ATOM 874 CB SER A 85 29.448 -16.791 12.652 1.00 51.50 C ATOM 875 OG SER A 85 30.649 -16.079 12.903 1.00 52.31 O ATOM 0 H SER A 85 27.426 -17.973 12.432 1.00 5.22 H new ATOM 0 HA SER A 85 29.509 -18.341 14.170 1.00 4.32 H new ATOM 0 HB2 SER A 85 29.635 -17.519 11.863 1.00 51.50 H new ATOM 0 HB3 SER A 85 28.704 -16.092 12.271 1.00 51.50 H new ATOM 0 HG SER A 85 31.262 -16.194 12.147 1.00 52.31 H new ATOM 881 N HIS A 86 29.779 -16.495 15.896 1.00 1.34 N ATOM 882 CA HIS A 86 29.789 -15.506 16.977 1.00 32.32 C ATOM 883 C HIS A 86 29.414 -14.125 16.427 1.00 21.43 C ATOM 884 O HIS A 86 28.569 -13.444 17.001 1.00 33.13 O ATOM 885 CB HIS A 86 31.161 -15.436 17.661 1.00 30.24 C ATOM 886 CG HIS A 86 31.540 -16.611 18.531 1.00 5.55 C ATOM 887 ND1 HIS A 86 32.823 -16.908 18.934 1.00 12.42 N ATOM 888 CD2 HIS A 86 30.695 -17.469 19.185 1.00 42.43 C ATOM 889 CE1 HIS A 86 32.757 -17.921 19.814 1.00 23.04 C ATOM 890 NE2 HIS A 86 31.482 -18.297 19.994 1.00 22.31 N ATOM 0 H HIS A 86 30.627 -17.058 15.823 1.00 1.34 H new ATOM 0 HA HIS A 86 29.055 -15.816 17.721 1.00 32.32 H new ATOM 0 HB2 HIS A 86 31.922 -15.324 16.889 1.00 30.24 H new ATOM 0 HB3 HIS A 86 31.192 -14.534 18.273 1.00 30.24 H new ATOM 0 HD2 HIS A 86 29.619 -17.501 19.093 1.00 42.43 H new ATOM 0 HE1 HIS A 86 33.608 -18.368 20.306 1.00 23.04 H new ATOM 0 HE2 HIS A 86 31.149 -19.044 20.604 1.00 22.31 H new ATOM 898 N ASN A 87 29.974 -13.743 15.272 1.00 4.12 N ATOM 899 CA ASN A 87 29.697 -12.440 14.676 1.00 4.34 C ATOM 900 C ASN A 87 28.473 -12.423 13.759 1.00 50.24 C ATOM 901 O ASN A 87 28.173 -11.369 13.208 1.00 3.53 O ATOM 902 CB ASN A 87 30.947 -11.868 13.979 1.00 42.22 C ATOM 903 CG ASN A 87 31.094 -10.397 14.333 1.00 31.45 C ATOM 904 OD1 ASN A 87 31.079 -10.057 15.515 1.00 70.41 O ATOM 905 ND2 ASN A 87 31.288 -9.501 13.388 1.00 2.23 N ATOM 0 H ASN A 87 30.621 -14.321 14.736 1.00 4.12 H new ATOM 0 HA ASN A 87 29.438 -11.782 15.505 1.00 4.34 H new ATOM 0 HB2 ASN A 87 31.835 -12.419 14.290 1.00 42.22 H new ATOM 0 HB3 ASN A 87 30.861 -11.987 12.899 1.00 42.22 H new ATOM 0 HD21 ASN A 87 31.427 -8.521 13.635 1.00 2.23 H new ATOM 0 HD22 ASN A 87 31.300 -9.787 12.409 1.00 2.23 H new ATOM 912 N TYR A 88 27.751 -13.546 13.614 1.00 52.20 N ATOM 913 CA TYR A 88 26.513 -13.645 12.835 1.00 11.45 C ATOM 914 C TYR A 88 25.526 -12.560 13.254 1.00 30.15 C ATOM 915 O TYR A 88 24.901 -11.930 12.406 1.00 21.21 O ATOM 916 CB TYR A 88 25.882 -15.025 13.011 1.00 54.43 C ATOM 917 CG TYR A 88 24.555 -15.234 12.323 1.00 1.13 C ATOM 918 CD1 TYR A 88 24.514 -15.494 10.945 1.00 63.44 C ATOM 919 CD2 TYR A 88 23.366 -15.212 13.073 1.00 70.43 C ATOM 920 CE1 TYR A 88 23.289 -15.764 10.308 1.00 2.11 C ATOM 921 CE2 TYR A 88 22.138 -15.472 12.446 1.00 2.23 C ATOM 922 CZ TYR A 88 22.093 -15.767 11.064 1.00 23.14 C ATOM 923 OH TYR A 88 20.898 -16.057 10.478 1.00 62.22 O ATOM 0 H TYR A 88 28.021 -14.429 14.047 1.00 52.20 H new ATOM 0 HA TYR A 88 26.759 -13.503 11.783 1.00 11.45 H new ATOM 0 HB2 TYR A 88 26.583 -15.774 12.642 1.00 54.43 H new ATOM 0 HB3 TYR A 88 25.750 -15.210 14.077 1.00 54.43 H new ATOM 0 HD1 TYR A 88 25.428 -15.487 10.370 1.00 63.44 H new ATOM 0 HD2 TYR A 88 23.398 -14.995 14.131 1.00 70.43 H new ATOM 0 HE1 TYR A 88 23.262 -15.968 9.248 1.00 2.11 H new ATOM 0 HE2 TYR A 88 21.224 -15.447 13.021 1.00 2.23 H new ATOM 0 HH TYR A 88 20.185 -16.013 11.149 1.00 62.22 H new ATOM 933 N GLY A 89 25.402 -12.312 14.558 1.00 14.13 N ATOM 934 CA GLY A 89 24.507 -11.283 15.046 1.00 31.21 C ATOM 935 C GLY A 89 24.919 -9.888 14.581 1.00 50.30 C ATOM 936 O GLY A 89 24.036 -9.108 14.230 1.00 52.52 O ATOM 0 H GLY A 89 25.911 -12.812 15.287 1.00 14.13 H new ATOM 0 HA2 GLY A 89 23.494 -11.493 14.703 1.00 31.21 H new ATOM 0 HA3 GLY A 89 24.487 -11.309 16.135 1.00 31.21 H new ATOM 940 N GLU A 90 26.222 -9.574 14.512 1.00 44.40 N ATOM 941 CA GLU A 90 26.664 -8.292 13.971 1.00 5.43 C ATOM 942 C GLU A 90 26.308 -8.215 12.493 1.00 45.24 C ATOM 943 O GLU A 90 25.645 -7.261 12.097 1.00 70.02 O ATOM 944 CB GLU A 90 28.168 -8.032 14.132 1.00 33.14 C ATOM 945 CG GLU A 90 28.616 -7.840 15.586 1.00 52.43 C ATOM 946 CD GLU A 90 29.946 -7.079 15.720 1.00 41.52 C ATOM 947 OE1 GLU A 90 30.776 -7.022 14.773 1.00 45.21 O1- ATOM 948 OE2 GLU A 90 30.143 -6.457 16.788 1.00 72.32 O ATOM 0 H GLU A 90 26.976 -10.187 14.822 1.00 44.40 H new ATOM 0 HA GLU A 90 26.147 -7.525 14.548 1.00 5.43 H new ATOM 0 HB2 GLU A 90 28.719 -8.868 13.700 1.00 33.14 H new ATOM 0 HB3 GLU A 90 28.436 -7.144 13.560 1.00 33.14 H new ATOM 0 HG2 GLU A 90 27.841 -7.300 16.129 1.00 52.43 H new ATOM 0 HG3 GLU A 90 28.715 -8.817 16.060 1.00 52.43 H new ATOM 955 N VAL A 91 26.719 -9.196 11.677 1.00 10.23 N ATOM 956 CA VAL A 91 26.469 -9.133 10.239 1.00 34.33 C ATOM 957 C VAL A 91 24.970 -9.058 9.947 1.00 1.54 C ATOM 958 O VAL A 91 24.555 -8.261 9.104 1.00 32.05 O ATOM 959 CB VAL A 91 27.152 -10.276 9.460 1.00 25.33 C ATOM 960 CG1 VAL A 91 28.674 -10.136 9.422 1.00 22.03 C ATOM 961 CG2 VAL A 91 26.878 -11.688 9.962 1.00 12.42 C ATOM 0 H VAL A 91 27.219 -10.029 11.987 1.00 10.23 H new ATOM 0 HA VAL A 91 26.928 -8.213 9.878 1.00 34.33 H new ATOM 0 HB VAL A 91 26.699 -10.161 8.475 1.00 25.33 H new ATOM 0 HG11 VAL A 91 29.102 -10.967 8.861 1.00 22.03 H new ATOM 0 HG12 VAL A 91 28.941 -9.196 8.938 1.00 22.03 H new ATOM 0 HG13 VAL A 91 29.066 -10.145 10.439 1.00 22.03 H new ATOM 0 HG21 VAL A 91 27.410 -12.406 9.338 1.00 12.42 H new ATOM 0 HG22 VAL A 91 27.220 -11.780 10.993 1.00 12.42 H new ATOM 0 HG23 VAL A 91 25.808 -11.890 9.915 1.00 12.42 H new ATOM 971 N LYS A 92 24.141 -9.840 10.649 1.00 24.43 N ATOM 972 CA LYS A 92 22.702 -9.852 10.431 1.00 74.10 C ATOM 973 C LYS A 92 22.097 -8.510 10.826 1.00 65.24 C ATOM 974 O LYS A 92 21.278 -7.972 10.074 1.00 53.20 O ATOM 975 CB LYS A 92 22.064 -11.050 11.159 1.00 63.14 C ATOM 976 CG LYS A 92 20.604 -11.252 10.730 1.00 51.41 C ATOM 977 CD LYS A 92 19.577 -10.502 11.595 1.00 42.23 C ATOM 978 CE LYS A 92 18.400 -10.079 10.707 1.00 21.43 C ATOM 979 NZ LYS A 92 17.160 -9.885 11.480 1.00 63.14 N1+ ATOM 0 H LYS A 92 24.454 -10.478 11.381 1.00 24.43 H new ATOM 0 HA LYS A 92 22.488 -9.985 9.370 1.00 74.10 H new ATOM 0 HB2 LYS A 92 22.636 -11.953 10.947 1.00 63.14 H new ATOM 0 HB3 LYS A 92 22.110 -10.890 12.236 1.00 63.14 H new ATOM 0 HG2 LYS A 92 20.494 -10.928 9.695 1.00 51.41 H new ATOM 0 HG3 LYS A 92 20.374 -12.317 10.757 1.00 51.41 H new ATOM 0 HD2 LYS A 92 19.228 -11.141 12.406 1.00 42.23 H new ATOM 0 HD3 LYS A 92 20.037 -9.627 12.054 1.00 42.23 H new ATOM 0 HE2 LYS A 92 18.652 -9.153 10.190 1.00 21.43 H new ATOM 0 HE3 LYS A 92 18.234 -10.837 9.942 1.00 21.43 H new ATOM 0 HZ1 LYS A 92 16.424 -9.487 10.862 1.00 63.14 H new ATOM 0 HZ2 LYS A 92 16.839 -10.800 11.856 1.00 63.14 H new ATOM 0 HZ3 LYS A 92 17.341 -9.231 12.268 1.00 63.14 H new ATOM 993 N ALA A 93 22.474 -7.982 11.994 1.00 14.14 N ATOM 994 CA ALA A 93 22.006 -6.692 12.474 1.00 14.11 C ATOM 995 C ALA A 93 22.386 -5.605 11.477 1.00 3.24 C ATOM 996 O ALA A 93 21.524 -4.857 11.020 1.00 71.33 O ATOM 997 CB ALA A 93 22.600 -6.404 13.861 1.00 12.32 C ATOM 0 H ALA A 93 23.118 -8.447 12.634 1.00 14.14 H new ATOM 0 HA ALA A 93 20.920 -6.708 12.567 1.00 14.11 H new ATOM 0 HB1 ALA A 93 22.245 -5.436 14.215 1.00 12.32 H new ATOM 0 HB2 ALA A 93 22.289 -7.182 14.559 1.00 12.32 H new ATOM 0 HB3 ALA A 93 23.688 -6.390 13.795 1.00 12.32 H new ATOM 1003 N ALA A 94 23.669 -5.527 11.127 1.00 74.02 N ATOM 1004 CA ALA A 94 24.224 -4.521 10.244 1.00 10.25 C ATOM 1005 C ALA A 94 23.548 -4.553 8.876 1.00 13.31 C ATOM 1006 O ALA A 94 23.233 -3.489 8.340 1.00 53.51 O ATOM 1007 CB ALA A 94 25.731 -4.744 10.110 1.00 65.01 C ATOM 0 H ALA A 94 24.368 -6.188 11.466 1.00 74.02 H new ATOM 0 HA ALA A 94 24.041 -3.536 10.673 1.00 10.25 H new ATOM 0 HB1 ALA A 94 26.153 -3.989 9.446 1.00 65.01 H new ATOM 0 HB2 ALA A 94 26.199 -4.667 11.091 1.00 65.01 H new ATOM 0 HB3 ALA A 94 25.917 -5.735 9.697 1.00 65.01 H new ATOM 1013 N TYR A 95 23.326 -5.751 8.331 1.00 33.11 N ATOM 1014 CA TYR A 95 22.664 -5.982 7.059 1.00 34.23 C ATOM 1015 C TYR A 95 21.235 -5.439 7.089 1.00 72.24 C ATOM 1016 O TYR A 95 20.896 -4.582 6.270 1.00 22.34 O ATOM 1017 CB TYR A 95 22.715 -7.482 6.744 1.00 73.32 C ATOM 1018 CG TYR A 95 21.825 -7.964 5.617 1.00 50.43 C ATOM 1019 CD1 TYR A 95 22.086 -7.592 4.285 1.00 22.24 C ATOM 1020 CD2 TYR A 95 20.754 -8.828 5.909 1.00 11.53 C ATOM 1021 CE1 TYR A 95 21.288 -8.085 3.238 1.00 10.51 C ATOM 1022 CE2 TYR A 95 19.985 -9.372 4.871 1.00 53.40 C ATOM 1023 CZ TYR A 95 20.263 -9.021 3.531 1.00 43.53 C ATOM 1024 OH TYR A 95 19.539 -9.608 2.539 1.00 14.51 O ATOM 0 H TYR A 95 23.616 -6.616 8.787 1.00 33.11 H new ATOM 0 HA TYR A 95 23.179 -5.446 6.262 1.00 34.23 H new ATOM 0 HB2 TYR A 95 23.745 -7.746 6.503 1.00 73.32 H new ATOM 0 HB3 TYR A 95 22.449 -8.030 7.648 1.00 73.32 H new ATOM 0 HD1 TYR A 95 22.905 -6.923 4.066 1.00 22.24 H new ATOM 0 HD2 TYR A 95 20.524 -9.073 6.935 1.00 11.53 H new ATOM 0 HE1 TYR A 95 21.453 -7.755 2.223 1.00 10.51 H new ATOM 0 HE2 TYR A 95 19.182 -10.058 5.095 1.00 53.40 H new ATOM 0 HH TYR A 95 18.883 -10.221 2.932 1.00 14.51 H new ATOM 1034 N GLU A 96 20.381 -5.913 8.000 1.00 72.11 N ATOM 1035 CA GLU A 96 18.987 -5.467 8.030 1.00 33.04 C ATOM 1036 C GLU A 96 18.892 -3.965 8.334 1.00 65.44 C ATOM 1037 O GLU A 96 18.068 -3.263 7.732 1.00 34.23 O ATOM 1038 CB GLU A 96 18.166 -6.275 9.050 1.00 53.34 C ATOM 1039 CG GLU A 96 17.237 -7.327 8.407 1.00 72.10 C ATOM 1040 CD GLU A 96 15.864 -7.346 9.092 1.00 30.43 C ATOM 1041 OE1 GLU A 96 15.031 -6.451 8.809 1.00 73.02 O ATOM 1042 OE2 GLU A 96 15.637 -8.203 9.976 1.00 1.23 O1- ATOM 0 H GLU A 96 20.626 -6.596 8.717 1.00 72.11 H new ATOM 0 HA GLU A 96 18.567 -5.642 7.040 1.00 33.04 H new ATOM 0 HB2 GLU A 96 18.848 -6.777 9.736 1.00 53.34 H new ATOM 0 HB3 GLU A 96 17.565 -5.588 9.645 1.00 53.34 H new ATOM 0 HG2 GLU A 96 17.114 -7.108 7.346 1.00 72.10 H new ATOM 0 HG3 GLU A 96 17.696 -8.313 8.478 1.00 72.10 H new ATOM 1049 N ALA A 97 19.754 -3.465 9.226 1.00 22.44 N ATOM 1050 CA ALA A 97 19.833 -2.054 9.559 1.00 51.54 C ATOM 1051 C ALA A 97 20.164 -1.232 8.319 1.00 42.30 C ATOM 1052 O ALA A 97 19.441 -0.289 8.012 1.00 12.11 O ATOM 1053 CB ALA A 97 20.835 -1.808 10.685 1.00 52.14 C ATOM 0 H ALA A 97 20.421 -4.042 9.738 1.00 22.44 H new ATOM 0 HA ALA A 97 18.858 -1.731 9.923 1.00 51.54 H new ATOM 0 HB1 ALA A 97 20.872 -0.743 10.912 1.00 52.14 H new ATOM 0 HB2 ALA A 97 20.526 -2.358 11.574 1.00 52.14 H new ATOM 0 HB3 ALA A 97 21.823 -2.147 10.374 1.00 52.14 H new ATOM 1059 N ALA A 98 21.239 -1.569 7.603 1.00 25.04 N ATOM 1060 CA ALA A 98 21.694 -0.801 6.448 1.00 4.44 C ATOM 1061 C ALA A 98 20.668 -0.875 5.326 1.00 32.14 C ATOM 1062 O ALA A 98 20.421 0.134 4.675 1.00 53.21 O ATOM 1063 CB ALA A 98 23.048 -1.322 5.956 1.00 72.03 C ATOM 0 H ALA A 98 21.817 -2.383 7.810 1.00 25.04 H new ATOM 0 HA ALA A 98 21.810 0.239 6.752 1.00 4.44 H new ATOM 0 HB1 ALA A 98 23.371 -0.738 5.095 1.00 72.03 H new ATOM 0 HB2 ALA A 98 23.785 -1.230 6.754 1.00 72.03 H new ATOM 0 HB3 ALA A 98 22.952 -2.369 5.669 1.00 72.03 H new ATOM 1069 N PHE A 99 20.049 -2.036 5.104 1.00 53.11 N ATOM 1070 CA PHE A 99 19.073 -2.179 4.040 1.00 44.42 C ATOM 1071 C PHE A 99 17.846 -1.310 4.317 1.00 11.14 C ATOM 1072 O PHE A 99 17.458 -0.540 3.441 1.00 63.04 O ATOM 1073 CB PHE A 99 18.723 -3.650 3.824 1.00 53.50 C ATOM 1074 CG PHE A 99 17.774 -3.880 2.661 1.00 64.12 C ATOM 1075 CD1 PHE A 99 18.190 -3.629 1.338 1.00 4.32 C ATOM 1076 CD2 PHE A 99 16.468 -4.336 2.898 1.00 5.31 C ATOM 1077 CE1 PHE A 99 17.316 -3.864 0.261 1.00 73.40 C ATOM 1078 CE2 PHE A 99 15.596 -4.583 1.824 1.00 1.31 C ATOM 1079 CZ PHE A 99 16.021 -4.354 0.501 1.00 10.32 C ATOM 0 H PHE A 99 20.210 -2.883 5.648 1.00 53.11 H new ATOM 0 HA PHE A 99 19.507 -1.821 3.106 1.00 44.42 H new ATOM 0 HB2 PHE A 99 19.641 -4.212 3.651 1.00 53.50 H new ATOM 0 HB3 PHE A 99 18.273 -4.046 4.734 1.00 53.50 H new ATOM 0 HD1 PHE A 99 19.185 -3.254 1.150 1.00 4.32 H new ATOM 0 HD2 PHE A 99 16.131 -4.498 3.911 1.00 5.31 H new ATOM 0 HE1 PHE A 99 17.640 -3.668 -0.750 1.00 73.40 H new ATOM 0 HE2 PHE A 99 14.598 -4.949 2.014 1.00 1.31 H new ATOM 0 HZ PHE A 99 15.355 -4.554 -0.325 1.00 10.32 H new ATOM 1089 N ASN A 100 17.245 -1.378 5.517 1.00 63.00 N ATOM 1090 CA ASN A 100 16.118 -0.503 5.835 1.00 51.40 C ATOM 1091 C ASN A 100 16.536 0.965 5.821 1.00 50.31 C ATOM 1092 O ASN A 100 15.796 1.805 5.314 1.00 25.42 O ATOM 1093 CB ASN A 100 15.423 -0.885 7.153 1.00 74.44 C ATOM 1094 CG ASN A 100 15.974 -0.232 8.423 1.00 73.31 C ATOM 1095 OD1 ASN A 100 15.794 0.951 8.683 1.00 5.34 O ATOM 1096 ND2 ASN A 100 16.589 -1.016 9.288 1.00 52.52 N ATOM 0 H ASN A 100 17.517 -2.017 6.264 1.00 63.00 H new ATOM 0 HA ASN A 100 15.377 -0.646 5.048 1.00 51.40 H new ATOM 0 HB2 ASN A 100 14.366 -0.632 7.069 1.00 74.44 H new ATOM 0 HB3 ASN A 100 15.483 -1.967 7.271 1.00 74.44 H new ATOM 0 HD21 ASN A 100 16.916 -0.637 10.177 1.00 52.52 H new ATOM 0 HD22 ASN A 100 16.737 -2.001 9.068 1.00 52.52 H new ATOM 1103 N ASN A 101 17.739 1.263 6.319 1.00 24.13 N ATOM 1104 CA ASN A 101 18.277 2.605 6.398 1.00 73.03 C ATOM 1105 C ASN A 101 18.369 3.206 4.998 1.00 25.32 C ATOM 1106 O ASN A 101 17.837 4.292 4.780 1.00 24.31 O ATOM 1107 CB ASN A 101 19.631 2.559 7.112 1.00 21.05 C ATOM 1108 CG ASN A 101 20.401 3.861 7.028 1.00 61.04 C ATOM 1109 OD1 ASN A 101 20.377 4.672 7.955 1.00 62.03 O ATOM 1110 ND2 ASN A 101 21.163 4.053 5.970 1.00 30.24 N ATOM 0 H ASN A 101 18.374 0.553 6.685 1.00 24.13 H new ATOM 0 HA ASN A 101 17.619 3.252 6.979 1.00 73.03 H new ATOM 0 HB2 ASN A 101 19.472 2.307 8.160 1.00 21.05 H new ATOM 0 HB3 ASN A 101 20.234 1.760 6.680 1.00 21.05 H new ATOM 0 HD21 ASN A 101 21.748 4.886 5.907 1.00 30.24 H new ATOM 0 HD22 ASN A 101 21.168 3.369 5.214 1.00 30.24 H new ATOM 1117 N ALA A 102 19.009 2.494 4.063 1.00 42.52 N ATOM 1118 CA ALA A 102 19.166 2.898 2.672 1.00 22.24 C ATOM 1119 C ALA A 102 17.798 3.017 2.012 1.00 62.23 C ATOM 1120 O ALA A 102 17.465 4.065 1.476 1.00 41.33 O ATOM 1121 CB ALA A 102 20.040 1.891 1.910 1.00 63.23 C ATOM 0 H ALA A 102 19.443 1.594 4.266 1.00 42.52 H new ATOM 0 HA ALA A 102 19.662 3.868 2.643 1.00 22.24 H new ATOM 0 HB1 ALA A 102 20.145 2.211 0.873 1.00 63.23 H new ATOM 0 HB2 ALA A 102 21.025 1.839 2.375 1.00 63.23 H new ATOM 0 HB3 ALA A 102 19.572 0.907 1.940 1.00 63.23 H new ATOM 1127 N PHE A 103 16.983 1.962 2.073 1.00 65.03 N ATOM 1128 CA PHE A 103 15.679 1.928 1.430 1.00 34.04 C ATOM 1129 C PHE A 103 14.813 3.099 1.899 1.00 22.23 C ATOM 1130 O PHE A 103 14.153 3.736 1.071 1.00 14.22 O ATOM 1131 CB PHE A 103 15.033 0.558 1.680 1.00 4.44 C ATOM 1132 CG PHE A 103 13.659 0.368 1.066 1.00 23.11 C ATOM 1133 CD1 PHE A 103 13.476 0.439 -0.328 1.00 34.13 C ATOM 1134 CD2 PHE A 103 12.557 0.097 1.893 1.00 73.41 C ATOM 1135 CE1 PHE A 103 12.198 0.249 -0.886 1.00 3.23 C ATOM 1136 CE2 PHE A 103 11.277 -0.068 1.341 1.00 71.41 C ATOM 1137 CZ PHE A 103 11.097 0.008 -0.048 1.00 43.54 C ATOM 0 H PHE A 103 17.216 1.105 2.574 1.00 65.03 H new ATOM 0 HA PHE A 103 15.786 2.051 0.352 1.00 34.04 H new ATOM 0 HB2 PHE A 103 15.697 -0.215 1.292 1.00 4.44 H new ATOM 0 HB3 PHE A 103 14.957 0.401 2.756 1.00 4.44 H new ATOM 0 HD1 PHE A 103 14.320 0.640 -0.972 1.00 34.13 H new ATOM 0 HD2 PHE A 103 12.695 0.015 2.961 1.00 73.41 H new ATOM 0 HE1 PHE A 103 12.064 0.288 -1.957 1.00 3.23 H new ATOM 0 HE2 PHE A 103 10.431 -0.253 1.986 1.00 71.41 H new ATOM 0 HZ PHE A 103 10.112 -0.119 -0.473 1.00 43.54 H new ATOM 1147 N ASN A 104 14.797 3.408 3.203 1.00 74.20 N ATOM 1148 CA ASN A 104 14.068 4.578 3.669 1.00 23.44 C ATOM 1149 C ASN A 104 14.728 5.865 3.179 1.00 2.55 C ATOM 1150 O ASN A 104 14.028 6.747 2.692 1.00 53.42 O ATOM 1151 CB ASN A 104 13.862 4.648 5.189 1.00 71.01 C ATOM 1152 CG ASN A 104 12.839 5.754 5.455 1.00 22.12 C ATOM 1153 OD1 ASN A 104 11.637 5.540 5.349 1.00 24.03 O ATOM 1154 ND2 ASN A 104 13.260 6.987 5.691 1.00 45.40 N ATOM 0 H ASN A 104 15.270 2.874 3.932 1.00 74.20 H new ATOM 0 HA ASN A 104 13.074 4.473 3.235 1.00 23.44 H new ATOM 0 HB2 ASN A 104 13.505 3.693 5.573 1.00 71.01 H new ATOM 0 HB3 ASN A 104 14.803 4.864 5.695 1.00 71.01 H new ATOM 0 HD21 ASN A 104 12.586 7.747 5.783 1.00 45.40 H new ATOM 0 HD22 ASN A 104 14.258 7.177 5.781 1.00 45.40 H new ATOM 1161 N ALA A 105 16.047 6.006 3.330 1.00 22.23 N ATOM 1162 CA ALA A 105 16.792 7.205 2.955 1.00 11.35 C ATOM 1163 C ALA A 105 16.523 7.581 1.501 1.00 64.22 C ATOM 1164 O ALA A 105 16.071 8.695 1.228 1.00 32.13 O ATOM 1165 CB ALA A 105 18.290 6.994 3.186 1.00 63.34 C ATOM 0 H ALA A 105 16.637 5.273 3.725 1.00 22.23 H new ATOM 0 HA ALA A 105 16.454 8.028 3.585 1.00 11.35 H new ATOM 0 HB1 ALA A 105 18.832 7.896 2.902 1.00 63.34 H new ATOM 0 HB2 ALA A 105 18.469 6.779 4.240 1.00 63.34 H new ATOM 0 HB3 ALA A 105 18.637 6.156 2.581 1.00 63.34 H new ATOM 1171 N VAL A 106 16.759 6.639 0.586 1.00 41.44 N ATOM 1172 CA VAL A 106 16.490 6.769 -0.834 1.00 10.24 C ATOM 1173 C VAL A 106 15.024 7.155 -1.014 1.00 21.12 C ATOM 1174 O VAL A 106 14.761 8.214 -1.592 1.00 34.01 O ATOM 1175 CB VAL A 106 16.875 5.460 -1.560 1.00 2.44 C ATOM 1176 CG1 VAL A 106 16.503 5.484 -3.050 1.00 30.33 C ATOM 1177 CG2 VAL A 106 18.387 5.194 -1.467 1.00 45.12 C ATOM 0 H VAL A 106 17.158 5.733 0.831 1.00 41.44 H new ATOM 0 HA VAL A 106 17.095 7.556 -1.284 1.00 10.24 H new ATOM 0 HB VAL A 106 16.313 4.672 -1.058 1.00 2.44 H new ATOM 0 HG11 VAL A 106 16.795 4.541 -3.513 1.00 30.33 H new ATOM 0 HG12 VAL A 106 15.427 5.622 -3.154 1.00 30.33 H new ATOM 0 HG13 VAL A 106 17.023 6.306 -3.542 1.00 30.33 H new ATOM 0 HG21 VAL A 106 18.626 4.266 -1.987 1.00 45.12 H new ATOM 0 HG22 VAL A 106 18.931 6.019 -1.928 1.00 45.12 H new ATOM 0 HG23 VAL A 106 18.678 5.108 -0.420 1.00 45.12 H new ATOM 1187 N ARG A 107 14.071 6.341 -0.524 1.00 42.20 N ATOM 1188 CA ARG A 107 12.667 6.584 -0.866 1.00 65.01 C ATOM 1189 C ARG A 107 12.230 7.967 -0.400 1.00 50.11 C ATOM 1190 O ARG A 107 11.579 8.688 -1.153 1.00 50.14 O ATOM 1191 CB ARG A 107 11.734 5.460 -0.378 1.00 43.32 C ATOM 1192 CG ARG A 107 11.162 5.556 1.040 1.00 23.32 C ATOM 1193 CD ARG A 107 10.322 4.319 1.372 1.00 42.11 C ATOM 1194 NE ARG A 107 11.072 3.300 2.114 1.00 70.43 N ATOM 1195 CZ ARG A 107 10.856 2.936 3.386 1.00 32.23 C ATOM 1196 NH1 ARG A 107 9.782 3.320 4.072 1.00 3.45 N1+ ATOM 1197 NH2 ARG A 107 11.779 2.204 3.990 1.00 44.42 N ATOM 0 H ARG A 107 14.241 5.541 0.086 1.00 42.20 H new ATOM 0 HA ARG A 107 12.584 6.569 -1.953 1.00 65.01 H new ATOM 0 HB2 ARG A 107 10.895 5.399 -1.072 1.00 43.32 H new ATOM 0 HB3 ARG A 107 12.279 4.519 -0.454 1.00 43.32 H new ATOM 0 HG2 ARG A 107 11.975 5.653 1.759 1.00 23.32 H new ATOM 0 HG3 ARG A 107 10.549 6.453 1.130 1.00 23.32 H new ATOM 0 HD2 ARG A 107 9.454 4.622 1.958 1.00 42.11 H new ATOM 0 HD3 ARG A 107 9.945 3.883 0.447 1.00 42.11 H new ATOM 0 HE ARG A 107 11.826 2.825 1.617 1.00 70.43 H new ATOM 0 HH11 ARG A 107 9.081 3.916 3.631 1.00 3.45 H new ATOM 0 HH12 ARG A 107 9.659 3.018 5.039 1.00 3.45 H new ATOM 0 HH21 ARG A 107 12.624 1.933 3.488 1.00 44.42 H new ATOM 0 HH22 ARG A 107 11.645 1.911 4.958 1.00 44.42 H new ATOM 1211 N ASN A 108 12.619 8.338 0.819 1.00 14.13 N ATOM 1212 CA ASN A 108 12.367 9.633 1.428 1.00 74.10 C ATOM 1213 C ASN A 108 12.955 10.750 0.572 1.00 30.23 C ATOM 1214 O ASN A 108 12.242 11.683 0.237 1.00 45.10 O ATOM 1215 CB ASN A 108 12.999 9.679 2.826 1.00 61.30 C ATOM 1216 CG ASN A 108 13.001 11.094 3.371 1.00 51.14 C ATOM 1217 OD1 ASN A 108 11.947 11.698 3.486 1.00 42.24 O ATOM 1218 ND2 ASN A 108 14.158 11.619 3.738 1.00 62.00 N ATOM 0 H ASN A 108 13.141 7.712 1.432 1.00 14.13 H new ATOM 0 HA ASN A 108 11.289 9.776 1.505 1.00 74.10 H new ATOM 0 HB2 ASN A 108 12.447 9.025 3.501 1.00 61.30 H new ATOM 0 HB3 ASN A 108 14.020 9.301 2.781 1.00 61.30 H new ATOM 0 HD21 ASN A 108 14.189 12.559 4.132 1.00 62.00 H new ATOM 0 HD22 ASN A 108 15.019 11.084 3.627 1.00 62.00 H new ATOM 1225 N LYS A 109 14.253 10.717 0.257 1.00 42.20 N ATOM 1226 CA LYS A 109 14.909 11.841 -0.402 1.00 12.12 C ATOM 1227 C LYS A 109 14.326 12.072 -1.796 1.00 51.51 C ATOM 1228 O LYS A 109 14.097 13.227 -2.176 1.00 2.51 O ATOM 1229 CB LYS A 109 16.419 11.578 -0.394 1.00 72.13 C ATOM 1230 CG LYS A 109 17.256 12.826 -0.724 1.00 71.11 C ATOM 1231 CD LYS A 109 18.531 12.883 0.137 1.00 44.30 C ATOM 1232 CE LYS A 109 18.190 13.394 1.546 1.00 23.45 C ATOM 1233 NZ LYS A 109 19.366 13.551 2.430 1.00 71.33 N1+ ATOM 0 H LYS A 109 14.866 9.924 0.449 1.00 42.20 H new ATOM 0 HA LYS A 109 14.728 12.773 0.134 1.00 12.12 H new ATOM 0 HB2 LYS A 109 16.710 11.203 0.587 1.00 72.13 H new ATOM 0 HB3 LYS A 109 16.648 10.794 -1.116 1.00 72.13 H new ATOM 0 HG2 LYS A 109 17.527 12.817 -1.780 1.00 71.11 H new ATOM 0 HG3 LYS A 109 16.659 13.723 -0.555 1.00 71.11 H new ATOM 0 HD2 LYS A 109 18.982 11.893 0.199 1.00 44.30 H new ATOM 0 HD3 LYS A 109 19.266 13.539 -0.329 1.00 44.30 H new ATOM 0 HE2 LYS A 109 17.682 14.355 1.460 1.00 23.45 H new ATOM 0 HE3 LYS A 109 17.488 12.703 2.012 1.00 23.45 H new ATOM 0 HZ1 LYS A 109 19.057 13.898 3.360 1.00 71.33 H new ATOM 0 HZ2 LYS A 109 19.840 12.632 2.543 1.00 71.33 H new ATOM 0 HZ3 LYS A 109 20.029 14.233 2.009 1.00 71.33 H new ATOM 1247 N TYR A 110 14.033 10.989 -2.521 1.00 12.12 N ATOM 1248 CA TYR A 110 13.272 11.029 -3.758 1.00 64.30 C ATOM 1249 C TYR A 110 11.917 11.697 -3.529 1.00 32.32 C ATOM 1250 O TYR A 110 11.693 12.786 -4.063 1.00 30.35 O ATOM 1251 CB TYR A 110 13.113 9.622 -4.345 1.00 23.15 C ATOM 1252 CG TYR A 110 14.153 9.251 -5.383 1.00 53.11 C ATOM 1253 CD1 TYR A 110 13.938 9.603 -6.730 1.00 24.24 C ATOM 1254 CD2 TYR A 110 15.295 8.507 -5.028 1.00 32.31 C ATOM 1255 CE1 TYR A 110 14.827 9.173 -7.725 1.00 22.12 C ATOM 1256 CE2 TYR A 110 16.205 8.090 -6.020 1.00 54.42 C ATOM 1257 CZ TYR A 110 15.959 8.413 -7.376 1.00 70.24 C ATOM 1258 OH TYR A 110 16.792 8.000 -8.362 1.00 21.05 O ATOM 0 H TYR A 110 14.325 10.049 -2.255 1.00 12.12 H new ATOM 0 HA TYR A 110 13.821 11.627 -4.485 1.00 64.30 H new ATOM 0 HB2 TYR A 110 13.155 8.897 -3.532 1.00 23.15 H new ATOM 0 HB3 TYR A 110 12.124 9.540 -4.795 1.00 23.15 H new ATOM 0 HD1 TYR A 110 13.084 10.207 -6.998 1.00 24.24 H new ATOM 0 HD2 TYR A 110 15.474 8.255 -3.993 1.00 32.31 H new ATOM 0 HE1 TYR A 110 14.643 9.425 -8.759 1.00 22.12 H new ATOM 0 HE2 TYR A 110 17.085 7.527 -5.747 1.00 54.42 H new ATOM 0 HH TYR A 110 16.266 7.632 -9.102 1.00 21.05 H new ATOM 1268 N VAL A 111 11.028 11.084 -2.734 1.00 10.33 N ATOM 1269 CA VAL A 111 9.665 11.574 -2.583 1.00 34.11 C ATOM 1270 C VAL A 111 9.645 13.015 -2.090 1.00 4.12 C ATOM 1271 O VAL A 111 8.865 13.816 -2.594 1.00 61.12 O ATOM 1272 CB VAL A 111 8.810 10.625 -1.736 1.00 34.31 C ATOM 1273 CG1 VAL A 111 9.101 10.629 -0.232 1.00 65.31 C ATOM 1274 CG2 VAL A 111 7.352 11.008 -1.936 1.00 12.24 C ATOM 0 H VAL A 111 11.236 10.248 -2.188 1.00 10.33 H new ATOM 0 HA VAL A 111 9.199 11.586 -3.569 1.00 34.11 H new ATOM 0 HB VAL A 111 9.053 9.619 -2.079 1.00 34.31 H new ATOM 0 HG11 VAL A 111 8.439 9.922 0.269 1.00 65.31 H new ATOM 0 HG12 VAL A 111 10.138 10.339 -0.061 1.00 65.31 H new ATOM 0 HG13 VAL A 111 8.933 11.629 0.168 1.00 65.31 H new ATOM 0 HG21 VAL A 111 6.718 10.348 -1.344 1.00 12.24 H new ATOM 0 HG22 VAL A 111 7.200 12.039 -1.618 1.00 12.24 H new ATOM 0 HG23 VAL A 111 7.092 10.912 -2.990 1.00 12.24 H new ATOM 1284 N GLN A 112 10.546 13.387 -1.184 1.00 13.54 N ATOM 1285 CA GLN A 112 10.681 14.750 -0.713 1.00 31.23 C ATOM 1286 C GLN A 112 10.977 15.685 -1.871 1.00 33.42 C ATOM 1287 O GLN A 112 10.250 16.653 -2.066 1.00 41.10 O ATOM 1288 CB GLN A 112 11.767 14.858 0.363 1.00 52.31 C ATOM 1289 CG GLN A 112 11.255 14.370 1.719 1.00 25.12 C ATOM 1290 CD GLN A 112 10.368 15.406 2.407 1.00 52.43 C ATOM 1291 OE1 GLN A 112 9.501 16.039 1.818 1.00 70.02 O ATOM 1292 NE2 GLN A 112 10.578 15.611 3.687 1.00 70.04 N ATOM 0 H GLN A 112 11.207 12.739 -0.756 1.00 13.54 H new ATOM 0 HA GLN A 112 9.734 15.047 -0.262 1.00 31.23 H new ATOM 0 HB2 GLN A 112 12.636 14.270 0.067 1.00 52.31 H new ATOM 0 HB3 GLN A 112 12.097 15.893 0.447 1.00 52.31 H new ATOM 0 HG2 GLN A 112 10.693 13.446 1.582 1.00 25.12 H new ATOM 0 HG3 GLN A 112 12.103 14.135 2.363 1.00 25.12 H new ATOM 0 HE21 GLN A 112 11.301 15.083 4.176 1.00 70.04 H new ATOM 0 HE22 GLN A 112 10.018 16.298 4.192 1.00 70.04 H new ATOM 1301 N ARG A 113 12.028 15.433 -2.658 1.00 14.32 N ATOM 1302 CA ARG A 113 12.351 16.347 -3.753 1.00 30.14 C ATOM 1303 C ARG A 113 11.253 16.373 -4.825 1.00 73.20 C ATOM 1304 O ARG A 113 11.119 17.395 -5.491 1.00 10.52 O ATOM 1305 CB ARG A 113 13.743 16.032 -4.314 1.00 22.12 C ATOM 1306 CG ARG A 113 14.840 16.443 -3.310 1.00 62.21 C ATOM 1307 CD ARG A 113 16.255 16.020 -3.728 1.00 34.45 C ATOM 1308 NE ARG A 113 16.718 16.692 -4.956 1.00 53.41 N ATOM 1309 CZ ARG A 113 16.627 16.231 -6.211 1.00 32.31 C ATOM 1310 NH1 ARG A 113 16.061 15.049 -6.465 1.00 13.12 N1+ ATOM 1311 NH2 ARG A 113 17.098 16.951 -7.222 1.00 52.51 N ATOM 0 H ARG A 113 12.650 14.631 -2.562 1.00 14.32 H new ATOM 0 HA ARG A 113 12.387 17.363 -3.359 1.00 30.14 H new ATOM 0 HB2 ARG A 113 13.821 14.966 -4.530 1.00 22.12 H new ATOM 0 HB3 ARG A 113 13.889 16.560 -5.256 1.00 22.12 H new ATOM 0 HG2 ARG A 113 14.817 17.526 -3.185 1.00 62.21 H new ATOM 0 HG3 ARG A 113 14.612 16.005 -2.338 1.00 62.21 H new ATOM 0 HD2 ARG A 113 16.949 16.240 -2.916 1.00 34.45 H new ATOM 0 HD3 ARG A 113 16.275 14.941 -3.881 1.00 34.45 H new ATOM 0 HE ARG A 113 17.155 17.606 -4.838 1.00 53.41 H new ATOM 0 HH11 ARG A 113 15.692 14.485 -5.699 1.00 13.12 H new ATOM 0 HH12 ARG A 113 15.998 14.709 -7.425 1.00 13.12 H new ATOM 0 HH21 ARG A 113 17.531 17.858 -7.045 1.00 52.51 H new ATOM 0 HH22 ARG A 113 17.027 16.598 -8.176 1.00 52.51 H new ATOM 1325 N PHE A 114 10.458 15.309 -4.977 1.00 10.23 N ATOM 1326 CA PHE A 114 9.277 15.281 -5.840 1.00 61.23 C ATOM 1327 C PHE A 114 8.148 16.125 -5.243 1.00 43.42 C ATOM 1328 O PHE A 114 7.729 17.115 -5.837 1.00 30.24 O ATOM 1329 CB PHE A 114 8.839 13.817 -6.053 1.00 23.02 C ATOM 1330 CG PHE A 114 7.471 13.631 -6.691 1.00 22.44 C ATOM 1331 CD1 PHE A 114 7.297 13.896 -8.063 1.00 34.34 C ATOM 1332 CD2 PHE A 114 6.384 13.150 -5.930 1.00 41.53 C ATOM 1333 CE1 PHE A 114 6.044 13.690 -8.666 1.00 2.32 C ATOM 1334 CE2 PHE A 114 5.130 12.950 -6.538 1.00 4.41 C ATOM 1335 CZ PHE A 114 4.960 13.221 -7.907 1.00 1.52 C ATOM 0 H PHE A 114 10.622 14.426 -4.493 1.00 10.23 H new ATOM 0 HA PHE A 114 9.523 15.716 -6.808 1.00 61.23 H new ATOM 0 HB2 PHE A 114 9.582 13.320 -6.677 1.00 23.02 H new ATOM 0 HB3 PHE A 114 8.843 13.310 -5.088 1.00 23.02 H new ATOM 0 HD1 PHE A 114 8.127 14.258 -8.652 1.00 34.34 H new ATOM 0 HD2 PHE A 114 6.514 12.935 -4.880 1.00 41.53 H new ATOM 0 HE1 PHE A 114 5.915 13.894 -9.719 1.00 2.32 H new ATOM 0 HE2 PHE A 114 4.298 12.588 -5.952 1.00 4.41 H new ATOM 0 HZ PHE A 114 3.998 13.069 -8.374 1.00 1.52 H new ATOM 1345 N GLN A 115 7.631 15.762 -4.070 1.00 74.02 N ATOM 1346 CA GLN A 115 6.498 16.426 -3.443 1.00 23.02 C ATOM 1347 C GLN A 115 6.829 17.898 -3.207 1.00 32.23 C ATOM 1348 O GLN A 115 6.023 18.757 -3.527 1.00 63.21 O ATOM 1349 CB GLN A 115 6.023 15.638 -2.200 1.00 22.21 C ATOM 1350 CG GLN A 115 6.845 15.859 -0.926 1.00 52.30 C ATOM 1351 CD GLN A 115 6.652 14.777 0.135 1.00 34.32 C ATOM 1352 OE1 GLN A 115 7.447 13.855 0.273 1.00 63.41 O ATOM 1353 NE2 GLN A 115 5.593 14.869 0.924 1.00 42.20 N ATOM 0 H GLN A 115 7.997 14.984 -3.522 1.00 74.02 H new ATOM 0 HA GLN A 115 5.633 16.428 -4.106 1.00 23.02 H new ATOM 0 HB2 GLN A 115 4.987 15.907 -1.995 1.00 22.21 H new ATOM 0 HB3 GLN A 115 6.034 14.575 -2.439 1.00 22.21 H new ATOM 0 HG2 GLN A 115 7.901 15.908 -1.192 1.00 52.30 H new ATOM 0 HG3 GLN A 115 6.579 16.825 -0.497 1.00 52.30 H new ATOM 0 HE21 GLN A 115 4.934 15.638 0.805 1.00 42.20 H new ATOM 0 HE22 GLN A 115 5.436 14.171 1.651 1.00 42.20 H new