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 86 HIS : no HE2:sc= 0.423 K(o=1.1,f=-4.5!) USER MOD Set 1.2: A 87 ASN : amide:sc= 0.632 K(o=1.1,f=-0.8) USER MOD Set 2.1: A 53 TYR OH : rot 180:sc= -0.0162 USER MOD Set 2.2: A 57 HIS : no HE2:sc= 0.186 K(o=0.17,f=-2.8!) USER MOD Single : A 51 ASN : amide:sc= -0.238 X(o=-0.24,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.397 X(o=-0.4,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 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ -154:sc= -0.0672 (180deg=-0.415) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= 0.604 K(o=0.6,f=-0.16) USER MOD Single : A 101 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 ASN : amide:sc= -1.29 K(o=-1.3,f=-4.1!) USER MOD Single : A 108 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot 15:sc= 1.25 USER MOD Single : A 112 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 115 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 2.012 10.130 -1.866 1.00 54.25 N ATOM 394 CA VAL A 50 3.369 9.746 -1.561 1.00 65.24 C ATOM 395 C VAL A 50 3.503 8.243 -1.819 1.00 24.04 C ATOM 396 O VAL A 50 4.295 7.856 -2.672 1.00 71.45 O ATOM 397 CB VAL A 50 3.675 10.184 -0.116 1.00 3.51 C ATOM 398 CG1 VAL A 50 4.997 9.603 0.372 1.00 61.02 C ATOM 399 CG2 VAL A 50 3.733 11.719 -0.038 1.00 41.35 C ATOM 0 HA VAL A 50 4.110 10.235 -2.193 1.00 65.24 H new ATOM 0 HB VAL A 50 2.877 9.808 0.525 1.00 3.51 H new ATOM 0 HG11 VAL A 50 5.183 9.931 1.395 1.00 61.02 H new ATOM 0 HG12 VAL A 50 4.949 8.514 0.343 1.00 61.02 H new ATOM 0 HG13 VAL A 50 5.806 9.947 -0.272 1.00 61.02 H new ATOM 0 HG21 VAL A 50 3.950 12.023 0.986 1.00 41.35 H new ATOM 0 HG22 VAL A 50 4.517 12.088 -0.700 1.00 41.35 H new ATOM 0 HG23 VAL A 50 2.774 12.135 -0.345 1.00 41.35 H new ATOM 409 N ASN A 51 2.728 7.414 -1.109 1.00 64.02 N ATOM 410 CA ASN A 51 2.737 5.952 -1.193 1.00 31.31 C ATOM 411 C ASN A 51 2.612 5.478 -2.630 1.00 2.24 C ATOM 412 O ASN A 51 3.296 4.544 -3.025 1.00 51.34 O ATOM 413 CB ASN A 51 1.554 5.396 -0.382 1.00 71.13 C ATOM 414 CG ASN A 51 1.309 3.903 -0.598 1.00 24.35 C ATOM 415 OD1 ASN A 51 1.748 3.091 0.210 1.00 44.21 O ATOM 416 ND2 ASN A 51 0.536 3.511 -1.598 1.00 74.21 N ATOM 0 H ASN A 51 2.049 7.761 -0.432 1.00 64.02 H new ATOM 0 HA ASN A 51 3.685 5.593 -0.793 1.00 31.31 H new ATOM 0 HB2 ASN A 51 1.735 5.576 0.678 1.00 71.13 H new ATOM 0 HB3 ASN A 51 0.651 5.946 -0.649 1.00 71.13 H new ATOM 0 HD21 ASN A 51 0.299 2.524 -1.703 1.00 74.21 H new ATOM 0 HD22 ASN A 51 0.177 4.195 -2.264 1.00 74.21 H new ATOM 423 N GLU A 52 1.751 6.142 -3.397 1.00 44.50 N ATOM 424 CA GLU A 52 1.571 5.919 -4.821 1.00 71.23 C ATOM 425 C GLU A 52 2.922 5.917 -5.532 1.00 13.52 C ATOM 426 O GLU A 52 3.260 4.938 -6.195 1.00 12.22 O ATOM 427 CB GLU A 52 0.657 7.013 -5.377 1.00 31.21 C ATOM 428 CG GLU A 52 -0.830 6.669 -5.226 1.00 23.04 C ATOM 429 CD GLU A 52 -1.410 6.284 -6.583 1.00 25.30 C ATOM 430 OE1 GLU A 52 -1.650 7.207 -7.398 1.00 64.21 O ATOM 431 OE2 GLU A 52 -1.539 5.075 -6.865 1.00 24.35 O1- ATOM 0 H GLU A 52 1.142 6.873 -3.029 1.00 44.50 H new ATOM 0 HA GLU A 52 1.109 4.946 -4.991 1.00 71.23 H new ATOM 0 HB2 GLU A 52 0.864 7.951 -4.862 1.00 31.21 H new ATOM 0 HB3 GLU A 52 0.885 7.171 -6.431 1.00 31.21 H new ATOM 0 HG2 GLU A 52 -0.953 5.847 -4.521 1.00 23.04 H new ATOM 0 HG3 GLU A 52 -1.371 7.523 -4.818 1.00 23.04 H new ATOM 438 N TYR A 53 3.712 6.988 -5.389 1.00 2.40 N ATOM 439 CA TYR A 53 4.999 7.066 -6.054 1.00 33.40 C ATOM 440 C TYR A 53 6.002 6.066 -5.461 1.00 41.42 C ATOM 441 O TYR A 53 6.803 5.498 -6.200 1.00 22.02 O ATOM 442 CB TYR A 53 5.518 8.507 -5.996 1.00 65.35 C ATOM 443 CG TYR A 53 6.574 8.801 -7.043 1.00 64.01 C ATOM 444 CD1 TYR A 53 6.248 8.681 -8.407 1.00 10.22 C ATOM 445 CD2 TYR A 53 7.879 9.168 -6.664 1.00 62.44 C ATOM 446 CE1 TYR A 53 7.229 8.892 -9.389 1.00 24.11 C ATOM 447 CE2 TYR A 53 8.873 9.359 -7.640 1.00 10.24 C ATOM 448 CZ TYR A 53 8.552 9.207 -9.007 1.00 44.52 C ATOM 449 OH TYR A 53 9.522 9.301 -9.954 1.00 22.02 O ATOM 0 H TYR A 53 3.477 7.802 -4.821 1.00 2.40 H new ATOM 0 HA TYR A 53 4.875 6.787 -7.100 1.00 33.40 H new ATOM 0 HB2 TYR A 53 4.682 9.194 -6.129 1.00 65.35 H new ATOM 0 HB3 TYR A 53 5.933 8.698 -5.006 1.00 65.35 H new ATOM 0 HD1 TYR A 53 5.240 8.426 -8.699 1.00 10.22 H new ATOM 0 HD2 TYR A 53 8.118 9.303 -5.619 1.00 62.44 H new ATOM 0 HE1 TYR A 53 6.972 8.814 -10.435 1.00 24.11 H new ATOM 0 HE2 TYR A 53 9.878 9.621 -7.345 1.00 10.24 H new ATOM 0 HH TYR A 53 10.375 9.525 -9.527 1.00 22.02 H new ATOM 459 N LEU A 54 5.946 5.812 -4.147 1.00 52.41 N ATOM 460 CA LEU A 54 6.812 4.842 -3.462 1.00 14.24 C ATOM 461 C LEU A 54 6.560 3.410 -3.934 1.00 23.03 C ATOM 462 O LEU A 54 7.473 2.588 -3.865 1.00 13.51 O ATOM 463 CB LEU A 54 6.622 4.907 -1.938 1.00 70.41 C ATOM 464 CG LEU A 54 6.981 6.268 -1.317 1.00 45.34 C ATOM 465 CD1 LEU A 54 6.863 6.212 0.209 1.00 24.34 C ATOM 466 CD2 LEU A 54 8.374 6.739 -1.735 1.00 50.11 C ATOM 0 H LEU A 54 5.290 6.280 -3.522 1.00 52.41 H new ATOM 0 HA LEU A 54 7.836 5.116 -3.715 1.00 14.24 H new ATOM 0 HB2 LEU A 54 5.583 4.675 -1.702 1.00 70.41 H new ATOM 0 HB3 LEU A 54 7.235 4.135 -1.473 1.00 70.41 H new ATOM 0 HG LEU A 54 6.266 6.998 -1.697 1.00 45.34 H new ATOM 0 HD11 LEU A 54 7.121 7.184 0.630 1.00 24.34 H new ATOM 0 HD12 LEU A 54 5.840 5.957 0.486 1.00 24.34 H new ATOM 0 HD13 LEU A 54 7.544 5.456 0.599 1.00 24.34 H new ATOM 0 HD21 LEU A 54 8.586 7.704 -1.274 1.00 50.11 H new ATOM 0 HD22 LEU A 54 9.117 6.011 -1.410 1.00 50.11 H new ATOM 0 HD23 LEU A 54 8.414 6.839 -2.820 1.00 50.11 H new ATOM 478 N ALA A 55 5.338 3.097 -4.365 1.00 24.35 N ATOM 479 CA ALA A 55 4.964 1.796 -4.902 1.00 54.32 C ATOM 480 C ALA A 55 5.333 1.715 -6.384 1.00 63.41 C ATOM 481 O ALA A 55 5.919 0.725 -6.817 1.00 61.40 O ATOM 482 CB ALA A 55 3.463 1.568 -4.697 1.00 22.23 C ATOM 0 H ALA A 55 4.564 3.761 -4.348 1.00 24.35 H new ATOM 0 HA ALA A 55 5.509 1.013 -4.374 1.00 54.32 H new ATOM 0 HB1 ALA A 55 3.185 0.594 -5.099 1.00 22.23 H new ATOM 0 HB2 ALA A 55 3.232 1.600 -3.632 1.00 22.23 H new ATOM 0 HB3 ALA A 55 2.903 2.347 -5.213 1.00 22.23 H new ATOM 488 N GLN A 56 5.002 2.758 -7.149 1.00 12.45 N ATOM 489 CA GLN A 56 5.222 2.874 -8.590 1.00 71.14 C ATOM 490 C GLN A 56 6.711 2.882 -8.956 1.00 54.34 C ATOM 491 O GLN A 56 7.097 2.511 -10.064 1.00 64.34 O ATOM 492 CB GLN A 56 4.540 4.175 -9.020 1.00 73.14 C ATOM 493 CG GLN A 56 4.528 4.412 -10.535 1.00 44.35 C ATOM 494 CD GLN A 56 3.823 5.720 -10.891 1.00 41.24 C ATOM 495 OE1 GLN A 56 4.330 6.518 -11.679 1.00 73.45 O ATOM 496 NE2 GLN A 56 2.672 5.960 -10.281 1.00 13.10 N ATOM 0 H GLN A 56 4.551 3.585 -6.759 1.00 12.45 H new ATOM 0 HA GLN A 56 4.805 2.011 -9.108 1.00 71.14 H new ATOM 0 HB2 GLN A 56 3.512 4.170 -8.657 1.00 73.14 H new ATOM 0 HB3 GLN A 56 5.044 5.012 -8.537 1.00 73.14 H new ATOM 0 HG2 GLN A 56 5.552 4.436 -10.909 1.00 44.35 H new ATOM 0 HG3 GLN A 56 4.027 3.581 -11.031 1.00 44.35 H new ATOM 0 HE21 GLN A 56 2.285 5.273 -9.634 1.00 13.10 H new ATOM 0 HE22 GLN A 56 2.173 6.832 -10.458 1.00 13.10 H new ATOM 505 N HIS A 57 7.545 3.347 -8.029 1.00 1.45 N ATOM 506 CA HIS A 57 9.003 3.341 -8.118 1.00 5.25 C ATOM 507 C HIS A 57 9.596 2.359 -7.101 1.00 64.20 C ATOM 508 O HIS A 57 10.723 2.556 -6.643 1.00 64.13 O ATOM 509 CB HIS A 57 9.586 4.769 -8.037 1.00 53.32 C ATOM 510 CG HIS A 57 9.490 5.538 -9.334 1.00 23.43 C ATOM 511 ND1 HIS A 57 10.540 5.953 -10.133 1.00 2.40 N ATOM 512 CD2 HIS A 57 8.328 5.909 -9.954 1.00 22.11 C ATOM 513 CE1 HIS A 57 10.016 6.553 -11.214 1.00 13.10 C ATOM 514 NE2 HIS A 57 8.672 6.542 -11.155 1.00 4.24 N ATOM 0 H HIS A 57 7.208 3.756 -7.157 1.00 1.45 H new ATOM 0 HA HIS A 57 9.299 2.976 -9.102 1.00 5.25 H new ATOM 0 HB2 HIS A 57 9.062 5.322 -7.257 1.00 53.32 H new ATOM 0 HB3 HIS A 57 10.632 4.708 -7.737 1.00 53.32 H new ATOM 0 HD1 HIS A 57 11.533 5.826 -9.937 1.00 2.40 H new ATOM 0 HD2 HIS A 57 7.327 5.744 -9.584 1.00 22.11 H new ATOM 0 HE1 HIS A 57 10.593 6.984 -12.019 1.00 13.10 H new ATOM 522 N ASP A 58 8.860 1.291 -6.748 1.00 44.43 N ATOM 523 CA ASP A 58 9.368 0.234 -5.869 1.00 13.51 C ATOM 524 C ASP A 58 10.721 -0.261 -6.373 1.00 43.34 C ATOM 525 O ASP A 58 11.668 -0.334 -5.588 1.00 54.10 O ATOM 526 CB ASP A 58 8.387 -0.945 -5.730 1.00 32.13 C ATOM 527 CG ASP A 58 8.994 -2.142 -4.969 1.00 50.31 C ATOM 528 OD1 ASP A 58 9.504 -1.942 -3.841 1.00 32.22 O ATOM 529 OD2 ASP A 58 8.964 -3.284 -5.493 1.00 22.13 O1- ATOM 0 H ASP A 58 7.902 1.140 -7.064 1.00 44.43 H new ATOM 0 HA ASP A 58 9.483 0.670 -4.877 1.00 13.51 H new ATOM 0 HB2 ASP A 58 7.491 -0.607 -5.210 1.00 32.13 H new ATOM 0 HB3 ASP A 58 8.076 -1.271 -6.722 1.00 32.13 H new ATOM 534 N GLY A 59 10.821 -0.536 -7.677 1.00 44.20 N ATOM 535 CA GLY A 59 12.026 -1.074 -8.289 1.00 21.32 C ATOM 536 C GLY A 59 13.196 -0.115 -8.195 1.00 52.51 C ATOM 537 O GLY A 59 14.306 -0.543 -7.876 1.00 50.20 O ATOM 0 H GLY A 59 10.058 -0.388 -8.338 1.00 44.20 H new ATOM 0 HA2 GLY A 59 12.289 -2.014 -7.803 1.00 21.32 H new ATOM 0 HA3 GLY A 59 11.829 -1.301 -9.337 1.00 21.32 H new ATOM 541 N GLU A 60 12.970 1.160 -8.500 1.00 51.20 N ATOM 542 CA GLU A 60 14.000 2.183 -8.479 1.00 72.10 C ATOM 543 C GLU A 60 14.534 2.371 -7.070 1.00 65.01 C ATOM 544 O GLU A 60 15.724 2.160 -6.849 1.00 32.05 O ATOM 545 CB GLU A 60 13.473 3.480 -9.080 1.00 13.21 C ATOM 546 CG GLU A 60 14.528 4.595 -8.997 1.00 1.35 C ATOM 547 CD GLU A 60 14.461 5.487 -10.227 1.00 30.30 C ATOM 548 OE1 GLU A 60 13.333 5.944 -10.533 1.00 65.42 O ATOM 549 OE2 GLU A 60 15.478 5.552 -10.957 1.00 65.13 O1- ATOM 0 H GLU A 60 12.052 1.512 -8.772 1.00 51.20 H new ATOM 0 HA GLU A 60 14.838 1.861 -9.097 1.00 72.10 H new ATOM 0 HB2 GLU A 60 13.194 3.316 -10.121 1.00 13.21 H new ATOM 0 HB3 GLU A 60 12.570 3.789 -8.553 1.00 13.21 H new ATOM 0 HG2 GLU A 60 14.365 5.191 -8.099 1.00 1.35 H new ATOM 0 HG3 GLU A 60 15.522 4.157 -8.912 1.00 1.35 H new ATOM 556 N ILE A 61 13.658 2.706 -6.118 1.00 10.53 N ATOM 557 CA ILE A 61 14.026 2.916 -4.723 1.00 2.22 C ATOM 558 C ILE A 61 14.838 1.712 -4.249 1.00 31.45 C ATOM 559 O ILE A 61 15.942 1.851 -3.731 1.00 23.01 O ATOM 560 CB ILE A 61 12.747 3.089 -3.872 1.00 43.20 C ATOM 561 CG1 ILE A 61 11.949 4.356 -4.248 1.00 41.50 C ATOM 562 CG2 ILE A 61 13.039 3.123 -2.359 1.00 73.14 C ATOM 563 CD1 ILE A 61 10.540 4.299 -3.651 1.00 71.01 C ATOM 0 H ILE A 61 12.663 2.839 -6.301 1.00 10.53 H new ATOM 0 HA ILE A 61 14.629 3.818 -4.617 1.00 2.22 H new ATOM 0 HB ILE A 61 12.145 2.209 -4.098 1.00 43.20 H new ATOM 0 HG12 ILE A 61 12.469 5.242 -3.884 1.00 41.50 H new ATOM 0 HG13 ILE A 61 11.888 4.446 -5.333 1.00 41.50 H new ATOM 0 HG21 ILE A 61 12.105 3.246 -1.811 1.00 73.14 H new ATOM 0 HG22 ILE A 61 13.515 2.189 -2.059 1.00 73.14 H new ATOM 0 HG23 ILE A 61 13.704 3.957 -2.135 1.00 73.14 H new ATOM 0 HD11 ILE A 61 9.992 5.200 -3.926 1.00 71.01 H new ATOM 0 HD12 ILE A 61 10.017 3.424 -4.036 1.00 71.01 H new ATOM 0 HD13 ILE A 61 10.607 4.233 -2.565 1.00 71.01 H new ATOM 575 N ARG A 62 14.270 0.518 -4.403 1.00 62.00 N ATOM 576 CA ARG A 62 14.834 -0.698 -3.859 1.00 3.43 C ATOM 577 C ARG A 62 16.150 -1.036 -4.546 1.00 61.42 C ATOM 578 O ARG A 62 17.010 -1.611 -3.897 1.00 52.52 O ATOM 579 CB ARG A 62 13.777 -1.779 -4.050 1.00 43.14 C ATOM 580 CG ARG A 62 14.049 -3.091 -3.344 1.00 41.12 C ATOM 581 CD ARG A 62 12.820 -3.934 -3.679 1.00 62.10 C ATOM 582 NE ARG A 62 12.750 -5.074 -2.787 1.00 74.32 N ATOM 583 CZ ARG A 62 11.642 -5.762 -2.539 1.00 13.31 C ATOM 584 NH1 ARG A 62 10.494 -5.469 -3.144 1.00 20.02 N1+ ATOM 585 NH2 ARG A 62 11.706 -6.742 -1.655 1.00 40.34 N ATOM 0 H ARG A 62 13.399 0.375 -4.914 1.00 62.00 H new ATOM 0 HA ARG A 62 15.077 -0.597 -2.801 1.00 3.43 H new ATOM 0 HB2 ARG A 62 12.819 -1.391 -3.702 1.00 43.14 H new ATOM 0 HB3 ARG A 62 13.673 -1.976 -5.117 1.00 43.14 H new ATOM 0 HG2 ARG A 62 14.966 -3.558 -3.703 1.00 41.12 H new ATOM 0 HG3 ARG A 62 14.161 -2.953 -2.269 1.00 41.12 H new ATOM 0 HD2 ARG A 62 11.917 -3.331 -3.585 1.00 62.10 H new ATOM 0 HD3 ARG A 62 12.871 -4.273 -4.714 1.00 62.10 H new ATOM 0 HE ARG A 62 13.608 -5.367 -2.319 1.00 74.32 H new ATOM 0 HH11 ARG A 62 10.452 -4.702 -3.815 1.00 20.02 H new ATOM 0 HH12 ARG A 62 9.656 -6.012 -2.937 1.00 20.02 H new ATOM 0 HH21 ARG A 62 12.588 -6.950 -1.187 1.00 40.34 H new ATOM 0 HH22 ARG A 62 10.873 -7.291 -1.441 1.00 40.34 H new ATOM 599 N ALA A 63 16.311 -0.735 -5.839 1.00 61.12 N ATOM 600 CA ALA A 63 17.556 -0.960 -6.556 1.00 22.45 C ATOM 601 C ALA A 63 18.614 -0.006 -6.021 1.00 1.23 C ATOM 602 O ALA A 63 19.700 -0.458 -5.678 1.00 23.12 O ATOM 603 CB ALA A 63 17.343 -0.779 -8.065 1.00 44.54 C ATOM 0 H ALA A 63 15.574 -0.327 -6.414 1.00 61.12 H new ATOM 0 HA ALA A 63 17.897 -1.983 -6.398 1.00 22.45 H new ATOM 0 HB1 ALA A 63 18.284 -0.951 -8.588 1.00 44.54 H new ATOM 0 HB2 ALA A 63 16.597 -1.493 -8.415 1.00 44.54 H new ATOM 0 HB3 ALA A 63 16.997 0.235 -8.264 1.00 44.54 H new ATOM 609 N GLU A 64 18.292 1.284 -5.885 1.00 71.13 N ATOM 610 CA GLU A 64 19.265 2.270 -5.439 1.00 54.40 C ATOM 611 C GLU A 64 19.673 1.979 -3.991 1.00 44.33 C ATOM 612 O GLU A 64 20.837 2.129 -3.618 1.00 74.24 O ATOM 613 CB GLU A 64 18.681 3.680 -5.638 1.00 34.14 C ATOM 614 CG GLU A 64 19.613 4.782 -5.098 1.00 10.32 C ATOM 615 CD GLU A 64 19.575 6.091 -5.895 1.00 3.13 C ATOM 616 OE1 GLU A 64 18.513 6.755 -5.938 1.00 43.43 O ATOM 617 OE2 GLU A 64 20.653 6.474 -6.422 1.00 52.44 O1- ATOM 0 H GLU A 64 17.365 1.664 -6.078 1.00 71.13 H new ATOM 0 HA GLU A 64 20.177 2.213 -6.033 1.00 54.40 H new ATOM 0 HB2 GLU A 64 18.500 3.849 -6.699 1.00 34.14 H new ATOM 0 HB3 GLU A 64 17.716 3.745 -5.135 1.00 34.14 H new ATOM 0 HG2 GLU A 64 19.344 4.993 -4.063 1.00 10.32 H new ATOM 0 HG3 GLU A 64 20.636 4.405 -5.091 1.00 10.32 H new ATOM 624 N ALA A 65 18.716 1.522 -3.183 1.00 65.32 N ATOM 625 CA ALA A 65 18.929 1.095 -1.813 1.00 63.21 C ATOM 626 C ALA A 65 19.659 -0.246 -1.697 1.00 53.13 C ATOM 627 O ALA A 65 20.285 -0.476 -0.665 1.00 70.02 O ATOM 628 CB ALA A 65 17.585 0.987 -1.092 1.00 33.31 C ATOM 0 H ALA A 65 17.744 1.439 -3.480 1.00 65.32 H new ATOM 0 HA ALA A 65 19.565 1.851 -1.353 1.00 63.21 H new ATOM 0 HB1 ALA A 65 17.749 0.666 -0.063 1.00 33.31 H new ATOM 0 HB2 ALA A 65 17.092 1.959 -1.095 1.00 33.31 H new ATOM 0 HB3 ALA A 65 16.955 0.259 -1.603 1.00 33.31 H new ATOM 634 N ALA A 66 19.548 -1.155 -2.671 1.00 2.54 N ATOM 635 CA ALA A 66 20.265 -2.429 -2.667 1.00 13.42 C ATOM 636 C ALA A 66 21.699 -2.260 -3.165 1.00 3.54 C ATOM 637 O ALA A 66 22.596 -2.958 -2.699 1.00 30.44 O ATOM 638 CB ALA A 66 19.534 -3.444 -3.552 1.00 24.11 C ATOM 0 H ALA A 66 18.953 -1.024 -3.489 1.00 2.54 H new ATOM 0 HA ALA A 66 20.298 -2.791 -1.640 1.00 13.42 H new ATOM 0 HB1 ALA A 66 20.075 -4.390 -3.543 1.00 24.11 H new ATOM 0 HB2 ALA A 66 18.525 -3.599 -3.170 1.00 24.11 H new ATOM 0 HB3 ALA A 66 19.481 -3.065 -4.573 1.00 24.11 H new ATOM 644 N ALA A 67 21.912 -1.342 -4.108 1.00 31.03 N ATOM 645 CA ALA A 67 23.219 -0.996 -4.644 1.00 43.33 C ATOM 646 C ALA A 67 24.048 -0.163 -3.653 1.00 5.24 C ATOM 647 O ALA A 67 25.202 0.152 -3.942 1.00 14.44 O ATOM 648 CB ALA A 67 23.019 -0.226 -5.955 1.00 51.33 C ATOM 0 H ALA A 67 21.154 -0.805 -4.529 1.00 31.03 H new ATOM 0 HA ALA A 67 23.777 -1.915 -4.824 1.00 43.33 H new ATOM 0 HB1 ALA A 67 23.990 0.042 -6.371 1.00 51.33 H new ATOM 0 HB2 ALA A 67 22.479 -0.852 -6.666 1.00 51.33 H new ATOM 0 HB3 ALA A 67 22.445 0.680 -5.761 1.00 51.33 H new ATOM 654 N ASP A 68 23.484 0.230 -2.513 1.00 52.30 N ATOM 655 CA ASP A 68 24.110 1.159 -1.585 1.00 44.23 C ATOM 656 C ASP A 68 25.312 0.466 -0.916 1.00 63.23 C ATOM 657 O ASP A 68 25.237 -0.740 -0.635 1.00 53.01 O ATOM 658 CB ASP A 68 23.022 1.571 -0.590 1.00 62.40 C ATOM 659 CG ASP A 68 23.352 2.838 0.173 1.00 70.31 C ATOM 660 OD1 ASP A 68 23.424 3.923 -0.437 1.00 73.31 O ATOM 661 OD2 ASP A 68 23.521 2.744 1.409 1.00 10.22 O1- ATOM 0 H ASP A 68 22.567 -0.094 -2.207 1.00 52.30 H new ATOM 0 HA ASP A 68 24.503 2.052 -2.071 1.00 44.23 H new ATOM 0 HB2 ASP A 68 22.084 1.713 -1.127 1.00 62.40 H new ATOM 0 HB3 ASP A 68 22.863 0.759 0.120 1.00 62.40 H new ATOM 666 N PRO A 69 26.423 1.171 -0.622 1.00 73.12 N ATOM 667 CA PRO A 69 27.697 0.519 -0.319 1.00 3.12 C ATOM 668 C PRO A 69 27.633 -0.360 0.921 1.00 30.25 C ATOM 669 O PRO A 69 28.291 -1.405 0.980 1.00 1.33 O ATOM 670 CB PRO A 69 28.735 1.635 -0.149 1.00 5.33 C ATOM 671 CG PRO A 69 27.903 2.898 0.031 1.00 5.04 C ATOM 672 CD PRO A 69 26.631 2.603 -0.758 1.00 65.53 C ATOM 0 HA PRO A 69 27.964 -0.155 -1.133 1.00 3.12 H new ATOM 0 HB2 PRO A 69 29.376 1.454 0.714 1.00 5.33 H new ATOM 0 HB3 PRO A 69 29.386 1.708 -1.020 1.00 5.33 H new ATOM 0 HG2 PRO A 69 27.688 3.090 1.082 1.00 5.04 H new ATOM 0 HG3 PRO A 69 28.419 3.777 -0.354 1.00 5.04 H new ATOM 0 HD2 PRO A 69 25.784 3.163 -0.363 1.00 65.53 H new ATOM 0 HD3 PRO A 69 26.742 2.887 -1.804 1.00 65.53 H new ATOM 680 N ALA A 70 26.871 0.083 1.920 1.00 43.33 N ATOM 681 CA ALA A 70 26.770 -0.635 3.173 1.00 52.11 C ATOM 682 C ALA A 70 25.852 -1.845 3.037 1.00 51.13 C ATOM 683 O ALA A 70 26.124 -2.853 3.688 1.00 14.43 O ATOM 684 CB ALA A 70 26.369 0.315 4.299 1.00 4.13 C ATOM 0 H ALA A 70 26.317 0.938 1.878 1.00 43.33 H new ATOM 0 HA ALA A 70 27.748 -1.035 3.440 1.00 52.11 H new ATOM 0 HB1 ALA A 70 26.297 -0.240 5.235 1.00 4.13 H new ATOM 0 HB2 ALA A 70 27.120 1.099 4.398 1.00 4.13 H new ATOM 0 HB3 ALA A 70 25.403 0.765 4.069 1.00 4.13 H new ATOM 690 N VAL A 71 24.845 -1.807 2.155 1.00 43.40 N ATOM 691 CA VAL A 71 24.083 -3.010 1.855 1.00 23.14 C ATOM 692 C VAL A 71 25.008 -4.031 1.218 1.00 52.33 C ATOM 693 O VAL A 71 25.086 -5.152 1.724 1.00 74.31 O ATOM 694 CB VAL A 71 22.835 -2.773 0.994 1.00 30.12 C ATOM 695 CG1 VAL A 71 22.169 -4.132 0.660 1.00 50.41 C ATOM 696 CG2 VAL A 71 21.874 -1.852 1.762 1.00 52.23 C ATOM 0 H VAL A 71 24.549 -0.972 1.650 1.00 43.40 H new ATOM 0 HA VAL A 71 23.693 -3.386 2.801 1.00 23.14 H new ATOM 0 HB VAL A 71 23.104 -2.292 0.053 1.00 30.12 H new ATOM 0 HG11 VAL A 71 21.283 -3.962 0.049 1.00 50.41 H new ATOM 0 HG12 VAL A 71 22.874 -4.758 0.112 1.00 50.41 H new ATOM 0 HG13 VAL A 71 21.882 -4.633 1.584 1.00 50.41 H new ATOM 0 HG21 VAL A 71 20.982 -1.675 1.161 1.00 52.23 H new ATOM 0 HG22 VAL A 71 21.590 -2.325 2.702 1.00 52.23 H new ATOM 0 HG23 VAL A 71 22.367 -0.902 1.968 1.00 52.23 H new ATOM 706 N VAL A 72 25.684 -3.678 0.124 1.00 74.10 N ATOM 707 CA VAL A 72 26.449 -4.692 -0.594 1.00 21.31 C ATOM 708 C VAL A 72 27.524 -5.298 0.320 1.00 70.43 C ATOM 709 O VAL A 72 27.648 -6.522 0.408 1.00 24.44 O ATOM 710 CB VAL A 72 26.975 -4.149 -1.933 1.00 63.44 C ATOM 711 CG1 VAL A 72 25.807 -3.723 -2.836 1.00 50.40 C ATOM 712 CG2 VAL A 72 27.942 -2.971 -1.822 1.00 1.14 C ATOM 0 H VAL A 72 25.718 -2.738 -0.270 1.00 74.10 H new ATOM 0 HA VAL A 72 25.794 -5.519 -0.868 1.00 21.31 H new ATOM 0 HB VAL A 72 27.537 -4.981 -2.359 1.00 63.44 H new ATOM 0 HG11 VAL A 72 26.197 -3.341 -3.779 1.00 50.40 H new ATOM 0 HG12 VAL A 72 25.165 -4.582 -3.030 1.00 50.40 H new ATOM 0 HG13 VAL A 72 25.229 -2.943 -2.340 1.00 50.40 H new ATOM 0 HG21 VAL A 72 28.255 -2.662 -2.819 1.00 1.14 H new ATOM 0 HG22 VAL A 72 27.446 -2.139 -1.323 1.00 1.14 H new ATOM 0 HG23 VAL A 72 28.816 -3.271 -1.244 1.00 1.14 H new ATOM 722 N ALA A 73 28.227 -4.448 1.073 1.00 10.33 N ATOM 723 CA ALA A 73 29.265 -4.862 2.014 1.00 64.41 C ATOM 724 C ALA A 73 28.734 -5.802 3.107 1.00 31.11 C ATOM 725 O ALA A 73 29.269 -6.902 3.297 1.00 70.34 O ATOM 726 CB ALA A 73 29.920 -3.632 2.644 1.00 41.33 C ATOM 0 H ALA A 73 28.087 -3.438 1.044 1.00 10.33 H new ATOM 0 HA ALA A 73 30.007 -5.424 1.447 1.00 64.41 H new ATOM 0 HB1 ALA A 73 30.693 -3.950 3.344 1.00 41.33 H new ATOM 0 HB2 ALA A 73 30.368 -3.018 1.863 1.00 41.33 H new ATOM 0 HB3 ALA A 73 29.166 -3.050 3.175 1.00 41.33 H new ATOM 732 N ALA A 74 27.716 -5.385 3.872 1.00 34.15 N ATOM 733 CA ALA A 74 27.203 -6.223 4.951 1.00 2.24 C ATOM 734 C ALA A 74 26.539 -7.496 4.409 1.00 50.23 C ATOM 735 O ALA A 74 26.633 -8.521 5.077 1.00 3.03 O ATOM 736 CB ALA A 74 26.317 -5.428 5.914 1.00 1.43 C ATOM 0 H ALA A 74 27.242 -4.488 3.763 1.00 34.15 H new ATOM 0 HA ALA A 74 28.051 -6.562 5.547 1.00 2.24 H new ATOM 0 HB1 ALA A 74 25.955 -6.087 6.703 1.00 1.43 H new ATOM 0 HB2 ALA A 74 26.896 -4.617 6.356 1.00 1.43 H new ATOM 0 HB3 ALA A 74 25.469 -5.013 5.370 1.00 1.43 H new ATOM 742 N LYS A 75 25.979 -7.505 3.190 1.00 43.12 N ATOM 743 CA LYS A 75 25.523 -8.741 2.551 1.00 74.44 C ATOM 744 C LYS A 75 26.712 -9.658 2.289 1.00 11.11 C ATOM 745 O LYS A 75 26.642 -10.843 2.616 1.00 1.45 O ATOM 746 CB LYS A 75 24.722 -8.439 1.266 1.00 63.31 C ATOM 747 CG LYS A 75 24.050 -9.689 0.656 1.00 12.13 C ATOM 748 CD LYS A 75 25.000 -10.652 -0.085 1.00 12.43 C ATOM 749 CE LYS A 75 24.663 -10.851 -1.559 1.00 31.04 C ATOM 750 NZ LYS A 75 24.930 -9.639 -2.368 1.00 63.41 N1+ ATOM 0 H LYS A 75 25.832 -6.666 2.629 1.00 43.12 H new ATOM 0 HA LYS A 75 24.843 -9.261 3.225 1.00 74.44 H new ATOM 0 HB2 LYS A 75 23.956 -7.696 1.490 1.00 63.31 H new ATOM 0 HB3 LYS A 75 25.389 -7.996 0.526 1.00 63.31 H new ATOM 0 HG2 LYS A 75 23.551 -10.239 1.454 1.00 12.13 H new ATOM 0 HG3 LYS A 75 23.276 -9.363 -0.038 1.00 12.13 H new ATOM 0 HD2 LYS A 75 26.019 -10.273 -0.005 1.00 12.43 H new ATOM 0 HD3 LYS A 75 24.980 -11.620 0.415 1.00 12.43 H new ATOM 0 HE2 LYS A 75 25.246 -11.683 -1.953 1.00 31.04 H new ATOM 0 HE3 LYS A 75 23.612 -11.124 -1.655 1.00 31.04 H new ATOM 0 HZ1 LYS A 75 24.685 -9.824 -3.362 1.00 63.41 H new ATOM 0 HZ2 LYS A 75 24.355 -8.850 -2.011 1.00 63.41 H new ATOM 0 HZ3 LYS A 75 25.938 -9.391 -2.300 1.00 63.41 H new ATOM 764 N ALA A 76 27.766 -9.142 1.653 1.00 72.40 N ATOM 765 CA ALA A 76 28.913 -9.942 1.243 1.00 13.02 C ATOM 766 C ALA A 76 29.605 -10.565 2.450 1.00 30.44 C ATOM 767 O ALA A 76 30.165 -11.655 2.334 1.00 4.31 O ATOM 768 CB ALA A 76 29.890 -9.075 0.442 1.00 23.25 C ATOM 0 H ALA A 76 27.844 -8.155 1.409 1.00 72.40 H new ATOM 0 HA ALA A 76 28.562 -10.756 0.609 1.00 13.02 H new ATOM 0 HB1 ALA A 76 30.746 -9.678 0.138 1.00 23.25 H new ATOM 0 HB2 ALA A 76 29.388 -8.684 -0.443 1.00 23.25 H new ATOM 0 HB3 ALA A 76 30.232 -8.245 1.061 1.00 23.25 H new ATOM 774 N ALA A 77 29.577 -9.899 3.610 1.00 64.14 N ATOM 775 CA ALA A 77 29.997 -10.556 4.839 1.00 42.32 C ATOM 776 C ALA A 77 28.940 -11.514 5.376 1.00 5.31 C ATOM 777 O ALA A 77 29.313 -12.590 5.821 1.00 11.34 O ATOM 778 CB ALA A 77 30.381 -9.533 5.905 1.00 54.12 C ATOM 0 H ALA A 77 29.275 -8.931 3.717 1.00 64.14 H new ATOM 0 HA ALA A 77 30.877 -11.150 4.591 1.00 42.32 H new ATOM 0 HB1 ALA A 77 30.691 -10.052 6.812 1.00 54.12 H new ATOM 0 HB2 ALA A 77 31.204 -8.918 5.540 1.00 54.12 H new ATOM 0 HB3 ALA A 77 29.523 -8.898 6.125 1.00 54.12 H new ATOM 784 N LEU A 78 27.656 -11.156 5.374 1.00 43.32 N ATOM 785 CA LEU A 78 26.587 -11.962 5.957 1.00 65.54 C ATOM 786 C LEU A 78 26.590 -13.373 5.391 1.00 62.44 C ATOM 787 O LEU A 78 26.616 -14.329 6.159 1.00 65.12 O ATOM 788 CB LEU A 78 25.241 -11.249 5.779 1.00 33.35 C ATOM 789 CG LEU A 78 24.008 -12.086 6.166 1.00 45.30 C ATOM 790 CD1 LEU A 78 23.967 -12.461 7.650 1.00 41.43 C ATOM 791 CD2 LEU A 78 22.753 -11.279 5.821 1.00 52.14 C ATOM 0 H LEU A 78 27.326 -10.284 4.960 1.00 43.32 H new ATOM 0 HA LEU A 78 26.760 -12.069 7.028 1.00 65.54 H new ATOM 0 HB2 LEU A 78 25.247 -10.339 6.378 1.00 33.35 H new ATOM 0 HB3 LEU A 78 25.143 -10.944 4.737 1.00 33.35 H new ATOM 0 HG LEU A 78 24.059 -13.021 5.608 1.00 45.30 H new ATOM 0 HD11 LEU A 78 23.072 -13.050 7.852 1.00 41.43 H new ATOM 0 HD12 LEU A 78 24.851 -13.047 7.902 1.00 41.43 H new ATOM 0 HD13 LEU A 78 23.948 -11.554 8.254 1.00 41.43 H new ATOM 0 HD21 LEU A 78 21.866 -11.854 6.087 1.00 52.14 H new ATOM 0 HD22 LEU A 78 22.759 -10.342 6.378 1.00 52.14 H new ATOM 0 HD23 LEU A 78 22.740 -11.066 4.752 1.00 52.14 H new ATOM 803 N ASP A 79 26.613 -13.515 4.068 1.00 41.14 N ATOM 804 CA ASP A 79 26.625 -14.834 3.428 1.00 32.34 C ATOM 805 C ASP A 79 27.941 -15.591 3.662 1.00 21.45 C ATOM 806 O ASP A 79 28.000 -16.805 3.470 1.00 14.41 O ATOM 807 CB ASP A 79 26.379 -14.661 1.930 1.00 4.25 C ATOM 808 CG ASP A 79 26.233 -16.010 1.211 1.00 24.45 C ATOM 809 OD1 ASP A 79 25.501 -16.906 1.702 1.00 1.14 O1- ATOM 810 OD2 ASP A 79 26.854 -16.168 0.133 1.00 64.04 O ATOM 0 H ASP A 79 26.624 -12.732 3.414 1.00 41.14 H new ATOM 0 HA ASP A 79 25.834 -15.433 3.879 1.00 32.34 H new ATOM 0 HB2 ASP A 79 25.477 -14.069 1.777 1.00 4.25 H new ATOM 0 HB3 ASP A 79 27.205 -14.103 1.489 1.00 4.25 H new ATOM 815 N ALA A 80 28.986 -14.905 4.135 1.00 13.04 N ATOM 816 CA ALA A 80 30.297 -15.457 4.429 1.00 11.32 C ATOM 817 C ALA A 80 30.480 -15.697 5.935 1.00 64.24 C ATOM 818 O ALA A 80 31.560 -16.137 6.340 1.00 31.22 O ATOM 819 CB ALA A 80 31.375 -14.510 3.885 1.00 41.11 C ATOM 0 H ALA A 80 28.931 -13.905 4.330 1.00 13.04 H new ATOM 0 HA ALA A 80 30.390 -16.427 3.940 1.00 11.32 H new ATOM 0 HB1 ALA A 80 32.362 -14.919 4.103 1.00 41.11 H new ATOM 0 HB2 ALA A 80 31.256 -14.404 2.807 1.00 41.11 H new ATOM 0 HB3 ALA A 80 31.274 -13.534 4.359 1.00 41.11 H new ATOM 825 N VAL A 81 29.476 -15.391 6.765 1.00 5.43 N ATOM 826 CA VAL A 81 29.480 -15.548 8.218 1.00 32.24 C ATOM 827 C VAL A 81 28.071 -16.014 8.657 1.00 5.12 C ATOM 828 O VAL A 81 27.590 -15.674 9.741 1.00 4.05 O ATOM 829 CB VAL A 81 29.921 -14.233 8.918 1.00 71.41 C ATOM 830 CG1 VAL A 81 30.264 -14.414 10.405 1.00 4.31 C ATOM 831 CG2 VAL A 81 31.174 -13.548 8.336 1.00 50.00 C ATOM 0 H VAL A 81 28.596 -15.008 6.420 1.00 5.43 H new ATOM 0 HA VAL A 81 30.207 -16.302 8.518 1.00 32.24 H new ATOM 0 HB VAL A 81 29.035 -13.620 8.753 1.00 71.41 H new ATOM 0 HG11 VAL A 81 30.563 -13.455 10.829 1.00 4.31 H new ATOM 0 HG12 VAL A 81 29.390 -14.789 10.937 1.00 4.31 H new ATOM 0 HG13 VAL A 81 31.083 -15.127 10.505 1.00 4.31 H new ATOM 0 HG21 VAL A 81 31.389 -12.641 8.901 1.00 50.00 H new ATOM 0 HG22 VAL A 81 32.024 -14.227 8.403 1.00 50.00 H new ATOM 0 HG23 VAL A 81 30.996 -13.291 7.292 1.00 50.00 H new ATOM 841 N GLU A 82 27.362 -16.769 7.812 1.00 2.45 N ATOM 842 CA GLU A 82 25.975 -17.128 8.092 1.00 65.20 C ATOM 843 C GLU A 82 25.905 -18.318 9.061 1.00 25.52 C ATOM 844 O GLU A 82 26.911 -18.719 9.651 1.00 34.13 O ATOM 845 CB GLU A 82 25.174 -17.347 6.798 1.00 45.11 C ATOM 846 CG GLU A 82 23.764 -16.754 6.975 1.00 11.13 C ATOM 847 CD GLU A 82 22.781 -17.169 5.878 1.00 15.01 C ATOM 848 OE1 GLU A 82 23.124 -17.148 4.674 1.00 54.22 O ATOM 849 OE2 GLU A 82 21.623 -17.503 6.214 1.00 22.51 O1- ATOM 0 H GLU A 82 27.726 -17.140 6.934 1.00 2.45 H new ATOM 0 HA GLU A 82 25.495 -16.289 8.596 1.00 65.20 H new ATOM 0 HB2 GLU A 82 25.679 -16.872 5.957 1.00 45.11 H new ATOM 0 HB3 GLU A 82 25.109 -18.411 6.571 1.00 45.11 H new ATOM 0 HG2 GLU A 82 23.368 -17.064 7.942 1.00 11.13 H new ATOM 0 HG3 GLU A 82 23.836 -15.667 6.994 1.00 11.13 H new ATOM 856 N GLY A 83 24.712 -18.883 9.253 1.00 62.52 N ATOM 857 CA GLY A 83 24.522 -20.129 9.985 1.00 34.11 C ATOM 858 C GLY A 83 24.486 -19.946 11.499 1.00 31.53 C ATOM 859 O GLY A 83 24.462 -20.942 12.218 1.00 55.01 O ATOM 0 H GLY A 83 23.844 -18.481 8.900 1.00 62.52 H new ATOM 0 HA2 GLY A 83 23.591 -20.593 9.661 1.00 34.11 H new ATOM 0 HA3 GLY A 83 25.327 -20.818 9.729 1.00 34.11 H new ATOM 863 N GLY A 84 24.491 -18.707 11.997 1.00 5.35 N ATOM 864 CA GLY A 84 24.491 -18.433 13.429 1.00 31.43 C ATOM 865 C GLY A 84 25.890 -18.383 14.039 1.00 70.10 C ATOM 866 O GLY A 84 26.015 -18.459 15.262 1.00 23.34 O ATOM 0 H GLY A 84 24.495 -17.869 11.416 1.00 5.35 H new ATOM 0 HA2 GLY A 84 23.990 -17.482 13.609 1.00 31.43 H new ATOM 0 HA3 GLY A 84 23.908 -19.201 13.938 1.00 31.43 H new ATOM 870 N SER A 85 26.927 -18.244 13.211 1.00 14.02 N ATOM 871 CA SER A 85 28.318 -18.088 13.620 1.00 32.13 C ATOM 872 C SER A 85 28.535 -16.907 14.590 1.00 42.34 C ATOM 873 O SER A 85 27.653 -16.076 14.803 1.00 3.34 O ATOM 874 CB SER A 85 29.155 -18.006 12.336 1.00 63.53 C ATOM 875 OG SER A 85 29.386 -19.333 11.906 1.00 13.43 O ATOM 0 H SER A 85 26.813 -18.237 12.197 1.00 14.02 H new ATOM 0 HA SER A 85 28.641 -18.946 14.209 1.00 32.13 H new ATOM 0 HB2 SER A 85 28.629 -17.438 11.569 1.00 63.53 H new ATOM 0 HB3 SER A 85 30.098 -17.492 12.523 1.00 63.53 H new ATOM 0 HG SER A 85 29.919 -19.322 11.083 1.00 13.43 H new ATOM 881 N HIS A 86 29.719 -16.808 15.207 1.00 72.33 N ATOM 882 CA HIS A 86 29.998 -15.828 16.265 1.00 13.33 C ATOM 883 C HIS A 86 29.742 -14.392 15.798 1.00 5.35 C ATOM 884 O HIS A 86 29.123 -13.605 16.516 1.00 53.04 O ATOM 885 CB HIS A 86 31.433 -15.996 16.796 1.00 3.31 C ATOM 886 CG HIS A 86 32.499 -15.987 15.725 1.00 30.51 C ATOM 887 ND1 HIS A 86 33.078 -14.877 15.143 1.00 32.32 N ATOM 888 CD2 HIS A 86 33.026 -17.096 15.119 1.00 74.41 C ATOM 889 CE1 HIS A 86 33.912 -15.314 14.183 1.00 71.14 C ATOM 890 NE2 HIS A 86 33.904 -16.657 14.128 1.00 21.25 N ATOM 0 H HIS A 86 30.514 -17.408 14.986 1.00 72.33 H new ATOM 0 HA HIS A 86 29.305 -16.022 17.084 1.00 13.33 H new ATOM 0 HB2 HIS A 86 31.641 -15.195 17.506 1.00 3.31 H new ATOM 0 HB3 HIS A 86 31.496 -16.934 17.347 1.00 3.31 H new ATOM 0 HD1 HIS A 86 32.905 -13.904 15.395 1.00 32.32 H new ATOM 0 HD2 HIS A 86 32.802 -18.124 15.364 1.00 74.41 H new ATOM 0 HE1 HIS A 86 34.505 -14.675 13.545 1.00 71.14 H new ATOM 898 N ASN A 87 30.172 -14.050 14.581 1.00 44.00 N ATOM 899 CA ASN A 87 29.988 -12.716 14.018 1.00 11.21 C ATOM 900 C ASN A 87 28.631 -12.576 13.318 1.00 45.01 C ATOM 901 O ASN A 87 28.357 -11.494 12.804 1.00 32.42 O ATOM 902 CB ASN A 87 31.178 -12.348 13.103 1.00 23.33 C ATOM 903 CG ASN A 87 32.303 -11.647 13.856 1.00 22.52 C ATOM 904 OD1 ASN A 87 32.631 -12.028 14.980 1.00 33.35 O ATOM 905 ND2 ASN A 87 32.925 -10.637 13.275 1.00 34.11 N ATOM 0 H ASN A 87 30.659 -14.695 13.959 1.00 44.00 H new ATOM 0 HA ASN A 87 29.974 -11.995 14.835 1.00 11.21 H new ATOM 0 HB2 ASN A 87 31.567 -13.254 12.637 1.00 23.33 H new ATOM 0 HB3 ASN A 87 30.827 -11.702 12.299 1.00 23.33 H new ATOM 0 HD21 ASN A 87 33.688 -10.162 13.758 1.00 34.11 H new ATOM 0 HD22 ASN A 87 32.643 -10.332 12.343 1.00 34.11 H new ATOM 912 N TYR A 88 27.771 -13.608 13.316 1.00 25.31 N ATOM 913 CA TYR A 88 26.459 -13.592 12.667 1.00 61.43 C ATOM 914 C TYR A 88 25.601 -12.436 13.166 1.00 54.44 C ATOM 915 O TYR A 88 25.037 -11.718 12.349 1.00 63.50 O ATOM 916 CB TYR A 88 25.707 -14.908 12.875 1.00 64.41 C ATOM 917 CG TYR A 88 24.320 -14.927 12.272 1.00 43.22 C ATOM 918 CD1 TYR A 88 24.166 -15.065 10.884 1.00 1.23 C ATOM 919 CD2 TYR A 88 23.190 -14.794 13.101 1.00 14.43 C ATOM 920 CE1 TYR A 88 22.878 -15.067 10.320 1.00 71.12 C ATOM 921 CE2 TYR A 88 21.900 -14.797 12.545 1.00 52.10 C ATOM 922 CZ TYR A 88 21.741 -14.935 11.149 1.00 52.03 C ATOM 923 OH TYR A 88 20.497 -14.988 10.606 1.00 71.42 O ATOM 0 H TYR A 88 27.978 -14.494 13.777 1.00 25.31 H new ATOM 0 HA TYR A 88 26.645 -13.460 11.601 1.00 61.43 H new ATOM 0 HB2 TYR A 88 26.291 -15.720 12.442 1.00 64.41 H new ATOM 0 HB3 TYR A 88 25.630 -15.105 13.944 1.00 64.41 H new ATOM 0 HD1 TYR A 88 25.035 -15.169 10.251 1.00 1.23 H new ATOM 0 HD2 TYR A 88 23.315 -14.689 14.169 1.00 14.43 H new ATOM 0 HE1 TYR A 88 22.757 -15.170 9.252 1.00 71.12 H new ATOM 0 HE2 TYR A 88 21.034 -14.694 13.182 1.00 52.10 H new ATOM 0 HH TYR A 88 19.827 -14.882 11.313 1.00 71.42 H new ATOM 933 N GLY A 89 25.501 -12.227 14.482 1.00 73.23 N ATOM 934 CA GLY A 89 24.678 -11.148 15.016 1.00 1.23 C ATOM 935 C GLY A 89 25.165 -9.790 14.513 1.00 5.24 C ATOM 936 O GLY A 89 24.364 -8.896 14.252 1.00 64.33 O ATOM 0 H GLY A 89 25.977 -12.788 15.189 1.00 73.23 H new ATOM 0 HA2 GLY A 89 23.639 -11.298 14.722 1.00 1.23 H new ATOM 0 HA3 GLY A 89 24.707 -11.168 16.105 1.00 1.23 H new ATOM 940 N GLU A 90 26.479 -9.627 14.365 1.00 51.32 N ATOM 941 CA GLU A 90 27.098 -8.428 13.829 1.00 63.34 C ATOM 942 C GLU A 90 26.699 -8.210 12.368 1.00 32.15 C ATOM 943 O GLU A 90 26.244 -7.108 12.034 1.00 31.52 O ATOM 944 CB GLU A 90 28.626 -8.501 14.036 1.00 41.02 C ATOM 945 CG GLU A 90 29.066 -7.687 15.258 1.00 11.03 C ATOM 946 CD GLU A 90 28.971 -6.189 14.959 1.00 51.21 C ATOM 947 OE1 GLU A 90 29.624 -5.737 13.993 1.00 61.13 O ATOM 948 OE2 GLU A 90 28.132 -5.509 15.600 1.00 45.20 O1- ATOM 0 H GLU A 90 27.155 -10.346 14.623 1.00 51.32 H new ATOM 0 HA GLU A 90 26.736 -7.554 14.369 1.00 63.34 H new ATOM 0 HB2 GLU A 90 28.928 -9.541 14.162 1.00 41.02 H new ATOM 0 HB3 GLU A 90 29.133 -8.127 13.147 1.00 41.02 H new ATOM 0 HG2 GLU A 90 28.438 -7.935 16.114 1.00 11.03 H new ATOM 0 HG3 GLU A 90 30.090 -7.947 15.528 1.00 11.03 H new ATOM 955 N VAL A 91 26.871 -9.214 11.499 1.00 32.12 N ATOM 956 CA VAL A 91 26.512 -9.096 10.082 1.00 32.11 C ATOM 957 C VAL A 91 25.000 -8.935 9.910 1.00 65.30 C ATOM 958 O VAL A 91 24.570 -8.070 9.155 1.00 21.24 O ATOM 959 CB VAL A 91 27.062 -10.251 9.213 1.00 5.12 C ATOM 960 CG1 VAL A 91 28.557 -10.095 8.940 1.00 42.01 C ATOM 961 CG2 VAL A 91 26.819 -11.659 9.750 1.00 1.31 C ATOM 0 H VAL A 91 27.259 -10.122 11.756 1.00 32.12 H new ATOM 0 HA VAL A 91 26.998 -8.191 9.716 1.00 32.11 H new ATOM 0 HB VAL A 91 26.482 -10.159 8.294 1.00 5.12 H new ATOM 0 HG11 VAL A 91 28.904 -10.927 8.327 1.00 42.01 H new ATOM 0 HG12 VAL A 91 28.735 -9.157 8.414 1.00 42.01 H new ATOM 0 HG13 VAL A 91 29.101 -10.090 9.885 1.00 42.01 H new ATOM 0 HG21 VAL A 91 27.246 -12.389 9.062 1.00 1.31 H new ATOM 0 HG22 VAL A 91 27.290 -11.762 10.727 1.00 1.31 H new ATOM 0 HG23 VAL A 91 25.747 -11.833 9.844 1.00 1.31 H new ATOM 971 N LYS A 92 24.183 -9.721 10.616 1.00 32.15 N ATOM 972 CA LYS A 92 22.727 -9.712 10.512 1.00 10.12 C ATOM 973 C LYS A 92 22.183 -8.354 10.945 1.00 30.52 C ATOM 974 O LYS A 92 21.372 -7.768 10.225 1.00 64.23 O ATOM 975 CB LYS A 92 22.174 -10.901 11.324 1.00 14.34 C ATOM 976 CG LYS A 92 20.664 -11.127 11.172 1.00 2.15 C ATOM 977 CD LYS A 92 19.816 -10.327 12.177 1.00 33.22 C ATOM 978 CE LYS A 92 18.826 -9.430 11.430 1.00 62.23 C ATOM 979 NZ LYS A 92 17.931 -8.702 12.351 1.00 33.15 N1+ ATOM 0 H LYS A 92 24.529 -10.400 11.294 1.00 32.15 H new ATOM 0 HA LYS A 92 22.397 -9.844 9.482 1.00 10.12 H new ATOM 0 HB2 LYS A 92 22.697 -11.808 11.019 1.00 14.34 H new ATOM 0 HB3 LYS A 92 22.401 -10.742 12.378 1.00 14.34 H new ATOM 0 HG2 LYS A 92 20.365 -10.855 10.160 1.00 2.15 H new ATOM 0 HG3 LYS A 92 20.450 -12.189 11.293 1.00 2.15 H new ATOM 0 HD2 LYS A 92 19.277 -11.009 12.834 1.00 33.22 H new ATOM 0 HD3 LYS A 92 20.464 -9.720 12.810 1.00 33.22 H new ATOM 0 HE2 LYS A 92 19.376 -8.714 10.819 1.00 62.23 H new ATOM 0 HE3 LYS A 92 18.229 -10.038 10.750 1.00 62.23 H new ATOM 0 HZ1 LYS A 92 17.041 -8.475 11.863 1.00 33.15 H new ATOM 0 HZ2 LYS A 92 17.729 -9.296 13.181 1.00 33.15 H new ATOM 0 HZ3 LYS A 92 18.391 -7.822 12.659 1.00 33.15 H new ATOM 993 N ALA A 93 22.632 -7.836 12.092 1.00 65.40 N ATOM 994 CA ALA A 93 22.228 -6.520 12.562 1.00 10.04 C ATOM 995 C ALA A 93 22.677 -5.436 11.581 1.00 2.23 C ATOM 996 O ALA A 93 21.883 -4.540 11.289 1.00 50.31 O ATOM 997 CB ALA A 93 22.796 -6.250 13.956 1.00 44.22 C ATOM 0 H ALA A 93 23.282 -8.318 12.713 1.00 65.40 H new ATOM 0 HA ALA A 93 21.140 -6.498 12.623 1.00 10.04 H new ATOM 0 HB1 ALA A 93 22.483 -5.261 14.291 1.00 44.22 H new ATOM 0 HB2 ALA A 93 22.426 -7.003 14.652 1.00 44.22 H new ATOM 0 HB3 ALA A 93 23.885 -6.293 13.920 1.00 44.22 H new ATOM 1003 N ALA A 94 23.918 -5.497 11.069 1.00 63.42 N ATOM 1004 CA ALA A 94 24.397 -4.515 10.103 1.00 73.54 C ATOM 1005 C ALA A 94 23.586 -4.561 8.812 1.00 10.13 C ATOM 1006 O ALA A 94 23.249 -3.507 8.281 1.00 45.43 O ATOM 1007 CB ALA A 94 25.878 -4.731 9.795 1.00 4.14 C ATOM 0 H ALA A 94 24.599 -6.216 11.312 1.00 63.42 H new ATOM 0 HA ALA A 94 24.270 -3.530 10.552 1.00 73.54 H new ATOM 0 HB1 ALA A 94 26.212 -3.986 9.072 1.00 4.14 H new ATOM 0 HB2 ALA A 94 26.459 -4.632 10.712 1.00 4.14 H new ATOM 0 HB3 ALA A 94 26.022 -5.729 9.381 1.00 4.14 H new ATOM 1013 N TYR A 95 23.269 -5.759 8.321 1.00 41.01 N ATOM 1014 CA TYR A 95 22.497 -5.955 7.109 1.00 11.01 C ATOM 1015 C TYR A 95 21.134 -5.284 7.261 1.00 25.21 C ATOM 1016 O TYR A 95 20.784 -4.436 6.442 1.00 32.35 O ATOM 1017 CB TYR A 95 22.410 -7.451 6.756 1.00 23.13 C ATOM 1018 CG TYR A 95 21.479 -7.770 5.599 1.00 64.42 C ATOM 1019 CD1 TYR A 95 21.943 -7.771 4.270 1.00 62.34 C ATOM 1020 CD2 TYR A 95 20.126 -8.052 5.850 1.00 50.32 C ATOM 1021 CE1 TYR A 95 21.064 -7.959 3.194 1.00 25.24 C ATOM 1022 CE2 TYR A 95 19.239 -8.269 4.786 1.00 54.44 C ATOM 1023 CZ TYR A 95 19.693 -8.189 3.450 1.00 50.20 C ATOM 1024 OH TYR A 95 18.825 -8.421 2.429 1.00 13.52 O ATOM 0 H TYR A 95 23.550 -6.632 8.768 1.00 41.01 H new ATOM 0 HA TYR A 95 22.996 -5.480 6.264 1.00 11.01 H new ATOM 0 HB2 TYR A 95 23.409 -7.813 6.513 1.00 23.13 H new ATOM 0 HB3 TYR A 95 22.077 -8.001 7.636 1.00 23.13 H new ATOM 0 HD1 TYR A 95 22.995 -7.624 4.076 1.00 62.34 H new ATOM 0 HD2 TYR A 95 19.767 -8.102 6.867 1.00 50.32 H new ATOM 0 HE1 TYR A 95 21.431 -7.928 2.179 1.00 25.24 H new ATOM 0 HE2 TYR A 95 18.203 -8.499 4.988 1.00 54.44 H new ATOM 0 HH TYR A 95 17.925 -8.559 2.790 1.00 13.52 H new ATOM 1034 N GLU A 96 20.382 -5.592 8.321 1.00 42.10 N ATOM 1035 CA GLU A 96 19.067 -4.985 8.538 1.00 11.44 C ATOM 1036 C GLU A 96 19.159 -3.467 8.762 1.00 41.13 C ATOM 1037 O GLU A 96 18.266 -2.710 8.346 1.00 24.42 O ATOM 1038 CB GLU A 96 18.370 -5.689 9.711 1.00 24.11 C ATOM 1039 CG GLU A 96 17.525 -6.882 9.249 1.00 41.14 C ATOM 1040 CD GLU A 96 16.033 -6.521 9.153 1.00 32.54 C ATOM 1041 OE1 GLU A 96 15.630 -5.865 8.165 1.00 73.23 O ATOM 1042 OE2 GLU A 96 15.281 -6.810 10.118 1.00 3.11 O1- ATOM 0 H GLU A 96 20.661 -6.258 9.042 1.00 42.10 H new ATOM 0 HA GLU A 96 18.470 -5.121 7.636 1.00 11.44 H new ATOM 0 HB2 GLU A 96 19.119 -6.031 10.425 1.00 24.11 H new ATOM 0 HB3 GLU A 96 17.733 -4.976 10.235 1.00 24.11 H new ATOM 0 HG2 GLU A 96 17.880 -7.224 8.277 1.00 41.14 H new ATOM 0 HG3 GLU A 96 17.655 -7.711 9.945 1.00 41.14 H new ATOM 1049 N ALA A 97 20.228 -3.001 9.422 1.00 30.35 N ATOM 1050 CA ALA A 97 20.486 -1.587 9.637 1.00 2.21 C ATOM 1051 C ALA A 97 20.672 -0.889 8.292 1.00 34.51 C ATOM 1052 O ALA A 97 19.878 -0.010 7.969 1.00 31.24 O ATOM 1053 CB ALA A 97 21.683 -1.363 10.572 1.00 13.12 C ATOM 0 H ALA A 97 20.941 -3.610 9.823 1.00 30.35 H new ATOM 0 HA ALA A 97 19.624 -1.146 10.137 1.00 2.21 H new ATOM 0 HB1 ALA A 97 21.844 -0.293 10.708 1.00 13.12 H new ATOM 0 HB2 ALA A 97 21.481 -1.825 11.538 1.00 13.12 H new ATOM 0 HB3 ALA A 97 22.575 -1.811 10.135 1.00 13.12 H new ATOM 1059 N ALA A 98 21.676 -1.299 7.512 1.00 32.44 N ATOM 1060 CA ALA A 98 22.033 -0.754 6.205 1.00 70.34 C ATOM 1061 C ALA A 98 20.866 -0.847 5.222 1.00 24.34 C ATOM 1062 O ALA A 98 20.634 0.081 4.446 1.00 64.32 O ATOM 1063 CB ALA A 98 23.252 -1.519 5.663 1.00 24.25 C ATOM 0 H ALA A 98 22.293 -2.061 7.793 1.00 32.44 H new ATOM 0 HA ALA A 98 22.277 0.302 6.319 1.00 70.34 H new ATOM 0 HB1 ALA A 98 23.527 -1.120 4.687 1.00 24.25 H new ATOM 0 HB2 ALA A 98 24.089 -1.404 6.351 1.00 24.25 H new ATOM 0 HB3 ALA A 98 23.005 -2.576 5.566 1.00 24.25 H new ATOM 1069 N PHE A 99 20.110 -1.949 5.270 1.00 3.32 N ATOM 1070 CA PHE A 99 18.900 -2.158 4.485 1.00 43.23 C ATOM 1071 C PHE A 99 17.942 -1.006 4.750 1.00 73.22 C ATOM 1072 O PHE A 99 17.670 -0.211 3.847 1.00 2.31 O ATOM 1073 CB PHE A 99 18.258 -3.513 4.824 1.00 25.25 C ATOM 1074 CG PHE A 99 16.996 -3.857 4.063 1.00 43.53 C ATOM 1075 CD1 PHE A 99 17.080 -4.379 2.761 1.00 61.41 C ATOM 1076 CD2 PHE A 99 15.746 -3.753 4.698 1.00 51.23 C ATOM 1077 CE1 PHE A 99 15.913 -4.819 2.105 1.00 71.43 C ATOM 1078 CE2 PHE A 99 14.586 -4.187 4.041 1.00 24.43 C ATOM 1079 CZ PHE A 99 14.671 -4.737 2.756 1.00 13.31 C ATOM 0 H PHE A 99 20.334 -2.739 5.875 1.00 3.32 H new ATOM 0 HA PHE A 99 19.147 -2.180 3.424 1.00 43.23 H new ATOM 0 HB2 PHE A 99 18.993 -4.297 4.642 1.00 25.25 H new ATOM 0 HB3 PHE A 99 18.032 -3.529 5.890 1.00 25.25 H new ATOM 0 HD1 PHE A 99 18.037 -4.443 2.264 1.00 61.41 H new ATOM 0 HD2 PHE A 99 15.679 -3.338 5.693 1.00 51.23 H new ATOM 0 HE1 PHE A 99 15.973 -5.219 1.103 1.00 71.43 H new ATOM 0 HE2 PHE A 99 13.626 -4.097 4.527 1.00 24.43 H new ATOM 0 HZ PHE A 99 13.780 -5.099 2.265 1.00 13.31 H new ATOM 1089 N ASN A 100 17.450 -0.902 5.993 1.00 70.22 N ATOM 1090 CA ASN A 100 16.428 0.089 6.305 1.00 62.54 C ATOM 1091 C ASN A 100 16.959 1.515 6.240 1.00 34.35 C ATOM 1092 O ASN A 100 16.205 2.437 5.936 1.00 21.42 O ATOM 1093 CB ASN A 100 15.780 -0.189 7.663 1.00 31.53 C ATOM 1094 CG ASN A 100 16.466 0.426 8.874 1.00 12.42 C ATOM 1095 OD1 ASN A 100 16.256 1.586 9.218 1.00 32.34 O ATOM 1096 ND2 ASN A 100 17.259 -0.345 9.587 1.00 24.11 N ATOM 0 H ASN A 100 17.740 -1.482 6.780 1.00 70.22 H new ATOM 0 HA ASN A 100 15.663 -0.002 5.534 1.00 62.54 H new ATOM 0 HB2 ASN A 100 14.752 0.172 7.632 1.00 31.53 H new ATOM 0 HB3 ASN A 100 15.735 -1.269 7.806 1.00 31.53 H new ATOM 0 HD21 ASN A 100 17.703 0.020 10.430 1.00 24.11 H new ATOM 0 HD22 ASN A 100 17.430 -1.308 9.297 1.00 24.11 H new ATOM 1103 N ASN A 101 18.242 1.705 6.528 1.00 2.03 N ATOM 1104 CA ASN A 101 18.968 2.954 6.394 1.00 51.40 C ATOM 1105 C ASN A 101 18.884 3.445 4.954 1.00 23.52 C ATOM 1106 O ASN A 101 18.310 4.505 4.710 1.00 25.33 O ATOM 1107 CB ASN A 101 20.414 2.751 6.850 1.00 3.13 C ATOM 1108 CG ASN A 101 21.253 3.970 6.547 1.00 4.44 C ATOM 1109 OD1 ASN A 101 21.197 4.961 7.262 1.00 73.40 O ATOM 1110 ND2 ASN A 101 22.064 3.903 5.509 1.00 41.20 N ATOM 0 H ASN A 101 18.831 0.950 6.879 1.00 2.03 H new ATOM 0 HA ASN A 101 18.523 3.721 7.028 1.00 51.40 H new ATOM 0 HB2 ASN A 101 20.436 2.547 7.920 1.00 3.13 H new ATOM 0 HB3 ASN A 101 20.838 1.880 6.350 1.00 3.13 H new ATOM 0 HD21 ASN A 101 22.669 4.693 5.283 1.00 41.20 H new ATOM 0 HD22 ASN A 101 22.086 3.062 4.933 1.00 41.20 H new ATOM 1117 N ALA A 102 19.394 2.653 4.006 1.00 54.22 N ATOM 1118 CA ALA A 102 19.416 3.034 2.603 1.00 12.11 C ATOM 1119 C ALA A 102 18.004 3.242 2.095 1.00 34.13 C ATOM 1120 O ALA A 102 17.711 4.282 1.517 1.00 5.33 O ATOM 1121 CB ALA A 102 20.109 1.976 1.748 1.00 11.22 C ATOM 0 H ALA A 102 19.799 1.736 4.195 1.00 54.22 H new ATOM 0 HA ALA A 102 19.977 3.965 2.524 1.00 12.11 H new ATOM 0 HB1 ALA A 102 20.108 2.293 0.705 1.00 11.22 H new ATOM 0 HB2 ALA A 102 21.137 1.850 2.088 1.00 11.22 H new ATOM 0 HB3 ALA A 102 19.578 1.029 1.840 1.00 11.22 H new ATOM 1127 N PHE A 103 17.129 2.261 2.324 1.00 34.45 N ATOM 1128 CA PHE A 103 15.766 2.279 1.818 1.00 71.24 C ATOM 1129 C PHE A 103 15.054 3.544 2.289 1.00 42.30 C ATOM 1130 O PHE A 103 14.415 4.231 1.492 1.00 11.13 O ATOM 1131 CB PHE A 103 15.053 1.002 2.280 1.00 54.32 C ATOM 1132 CG PHE A 103 13.728 0.749 1.597 1.00 4.52 C ATOM 1133 CD1 PHE A 103 12.579 1.468 1.984 1.00 44.10 C ATOM 1134 CD2 PHE A 103 13.645 -0.218 0.578 1.00 65.14 C ATOM 1135 CE1 PHE A 103 11.347 1.206 1.363 1.00 63.30 C ATOM 1136 CE2 PHE A 103 12.415 -0.474 -0.044 1.00 11.54 C ATOM 1137 CZ PHE A 103 11.273 0.241 0.347 1.00 23.11 C ATOM 0 H PHE A 103 17.353 1.429 2.870 1.00 34.45 H new ATOM 0 HA PHE A 103 15.759 2.297 0.728 1.00 71.24 H new ATOM 0 HB2 PHE A 103 15.709 0.149 2.103 1.00 54.32 H new ATOM 0 HB3 PHE A 103 14.889 1.060 3.356 1.00 54.32 H new ATOM 0 HD1 PHE A 103 12.646 2.219 2.757 1.00 44.10 H new ATOM 0 HD2 PHE A 103 14.528 -0.762 0.276 1.00 65.14 H new ATOM 0 HE1 PHE A 103 10.461 1.744 1.666 1.00 63.30 H new ATOM 0 HE2 PHE A 103 12.347 -1.220 -0.822 1.00 11.54 H new ATOM 0 HZ PHE A 103 10.328 0.047 -0.139 1.00 23.11 H new ATOM 1147 N ASN A 104 15.196 3.887 3.574 1.00 2.43 N ATOM 1148 CA ASN A 104 14.659 5.128 4.105 1.00 31.01 C ATOM 1149 C ASN A 104 15.286 6.322 3.409 1.00 33.02 C ATOM 1150 O ASN A 104 14.543 7.235 3.058 1.00 74.32 O ATOM 1151 CB ASN A 104 14.865 5.243 5.619 1.00 25.35 C ATOM 1152 CG ASN A 104 14.063 6.379 6.236 1.00 41.21 C ATOM 1153 OD1 ASN A 104 13.200 6.130 7.061 1.00 45.54 O ATOM 1154 ND2 ASN A 104 14.237 7.623 5.824 1.00 61.22 N ATOM 0 H ASN A 104 15.683 3.313 4.263 1.00 2.43 H new ATOM 0 HA ASN A 104 13.586 5.119 3.913 1.00 31.01 H new ATOM 0 HB2 ASN A 104 14.580 4.304 6.093 1.00 25.35 H new ATOM 0 HB3 ASN A 104 15.924 5.397 5.827 1.00 25.35 H new ATOM 0 HD21 ASN A 104 13.651 8.370 6.196 1.00 61.22 H new ATOM 0 HD22 ASN A 104 14.958 7.836 5.134 1.00 61.22 H new ATOM 1161 N ALA A 105 16.616 6.366 3.284 1.00 24.03 N ATOM 1162 CA ALA A 105 17.334 7.492 2.708 1.00 50.43 C ATOM 1163 C ALA A 105 16.743 7.822 1.339 1.00 13.43 C ATOM 1164 O ALA A 105 16.198 8.913 1.162 1.00 25.13 O ATOM 1165 CB ALA A 105 18.842 7.208 2.638 1.00 24.14 C ATOM 0 H ALA A 105 17.227 5.607 3.586 1.00 24.03 H new ATOM 0 HA ALA A 105 17.215 8.365 3.350 1.00 50.43 H new ATOM 0 HB1 ALA A 105 19.354 8.066 2.203 1.00 24.14 H new ATOM 0 HB2 ALA A 105 19.225 7.027 3.642 1.00 24.14 H new ATOM 0 HB3 ALA A 105 19.018 6.329 2.019 1.00 24.14 H new ATOM 1171 N VAL A 106 16.789 6.868 0.402 1.00 72.01 N ATOM 1172 CA VAL A 106 16.277 7.058 -0.951 1.00 12.53 C ATOM 1173 C VAL A 106 14.797 7.456 -0.913 1.00 12.12 C ATOM 1174 O VAL A 106 14.422 8.477 -1.490 1.00 4.24 O ATOM 1175 CB VAL A 106 16.593 5.835 -1.847 1.00 14.52 C ATOM 1176 CG1 VAL A 106 16.038 4.495 -1.373 1.00 23.21 C ATOM 1177 CG2 VAL A 106 16.191 6.075 -3.304 1.00 2.35 C ATOM 0 H VAL A 106 17.184 5.942 0.566 1.00 72.01 H new ATOM 0 HA VAL A 106 16.796 7.892 -1.423 1.00 12.53 H new ATOM 0 HB VAL A 106 17.676 5.746 -1.765 1.00 14.52 H new ATOM 0 HG11 VAL A 106 16.322 3.714 -2.078 1.00 23.21 H new ATOM 0 HG12 VAL A 106 16.444 4.261 -0.389 1.00 23.21 H new ATOM 0 HG13 VAL A 106 14.951 4.552 -1.313 1.00 23.21 H new ATOM 0 HG21 VAL A 106 16.430 5.193 -3.897 1.00 2.35 H new ATOM 0 HG22 VAL A 106 15.120 6.270 -3.359 1.00 2.35 H new ATOM 0 HG23 VAL A 106 16.736 6.934 -3.695 1.00 2.35 H new ATOM 1187 N ARG A 107 13.950 6.706 -0.196 1.00 74.32 N ATOM 1188 CA ARG A 107 12.513 6.959 -0.151 1.00 32.32 C ATOM 1189 C ARG A 107 12.260 8.376 0.353 1.00 22.41 C ATOM 1190 O ARG A 107 11.574 9.134 -0.322 1.00 43.31 O ATOM 1191 CB ARG A 107 11.829 5.842 0.662 1.00 22.23 C ATOM 1192 CG ARG A 107 10.350 6.052 1.034 1.00 52.20 C ATOM 1193 CD ARG A 107 10.072 6.101 2.547 1.00 51.14 C ATOM 1194 NE ARG A 107 10.422 4.840 3.236 1.00 51.23 N ATOM 1195 CZ ARG A 107 11.001 4.723 4.438 1.00 31.43 C ATOM 1196 NH1 ARG A 107 11.296 5.807 5.147 1.00 13.33 N1+ ATOM 1197 NH2 ARG A 107 11.315 3.536 4.929 1.00 23.05 N ATOM 0 H ARG A 107 14.246 5.909 0.367 1.00 74.32 H new ATOM 0 HA ARG A 107 12.063 6.922 -1.143 1.00 32.32 H new ATOM 0 HB2 ARG A 107 11.907 4.914 0.095 1.00 22.23 H new ATOM 0 HB3 ARG A 107 12.393 5.700 1.584 1.00 22.23 H new ATOM 0 HG2 ARG A 107 10.004 6.982 0.584 1.00 52.20 H new ATOM 0 HG3 ARG A 107 9.760 5.247 0.595 1.00 52.20 H new ATOM 0 HD2 ARG A 107 10.638 6.920 2.989 1.00 51.14 H new ATOM 0 HD3 ARG A 107 9.016 6.318 2.711 1.00 51.14 H new ATOM 0 HE ARG A 107 10.200 3.973 2.747 1.00 51.23 H new ATOM 0 HH11 ARG A 107 11.082 6.733 4.776 1.00 13.33 H new ATOM 0 HH12 ARG A 107 11.737 5.714 6.062 1.00 13.33 H new ATOM 0 HH21 ARG A 107 11.117 2.693 4.391 1.00 23.05 H new ATOM 0 HH22 ARG A 107 11.756 3.464 5.846 1.00 23.05 H new ATOM 1211 N ASN A 108 12.808 8.758 1.508 1.00 73.33 N ATOM 1212 CA ASN A 108 12.660 10.096 2.083 1.00 63.42 C ATOM 1213 C ASN A 108 13.052 11.172 1.069 1.00 4.53 C ATOM 1214 O ASN A 108 12.260 12.064 0.776 1.00 61.03 O ATOM 1215 CB ASN A 108 13.495 10.246 3.361 1.00 4.24 C ATOM 1216 CG ASN A 108 13.535 11.706 3.806 1.00 71.44 C ATOM 1217 OD1 ASN A 108 12.502 12.315 4.070 1.00 32.42 O ATOM 1218 ND2 ASN A 108 14.720 12.282 3.901 1.00 62.02 N ATOM 0 H ASN A 108 13.377 8.135 2.080 1.00 73.33 H new ATOM 0 HA ASN A 108 11.609 10.227 2.342 1.00 63.42 H new ATOM 0 HB2 ASN A 108 13.071 9.630 4.154 1.00 4.24 H new ATOM 0 HB3 ASN A 108 14.508 9.886 3.185 1.00 4.24 H new ATOM 0 HD21 ASN A 108 14.792 13.255 4.199 1.00 62.02 H new ATOM 0 HD22 ASN A 108 15.563 11.754 3.676 1.00 62.02 H new ATOM 1225 N LYS A 109 14.263 11.068 0.516 1.00 44.42 N ATOM 1226 CA LYS A 109 14.818 12.002 -0.461 1.00 12.42 C ATOM 1227 C LYS A 109 13.821 12.218 -1.608 1.00 2.52 C ATOM 1228 O LYS A 109 13.431 13.359 -1.913 1.00 10.12 O ATOM 1229 CB LYS A 109 16.149 11.394 -0.948 1.00 42.33 C ATOM 1230 CG LYS A 109 17.067 12.362 -1.691 1.00 44.14 C ATOM 1231 CD LYS A 109 17.921 13.200 -0.721 1.00 30.11 C ATOM 1232 CE LYS A 109 19.358 13.327 -1.235 1.00 22.33 C ATOM 1233 NZ LYS A 109 20.142 12.087 -1.056 1.00 11.21 N1+ ATOM 0 H LYS A 109 14.903 10.307 0.744 1.00 44.42 H new ATOM 0 HA LYS A 109 15.001 12.985 -0.027 1.00 12.42 H new ATOM 0 HB2 LYS A 109 16.686 10.996 -0.087 1.00 42.33 H new ATOM 0 HB3 LYS A 109 15.928 10.551 -1.603 1.00 42.33 H new ATOM 0 HG2 LYS A 109 17.721 11.802 -2.360 1.00 44.14 H new ATOM 0 HG3 LYS A 109 16.467 13.026 -2.314 1.00 44.14 H new ATOM 0 HD2 LYS A 109 17.482 14.191 -0.606 1.00 30.11 H new ATOM 0 HD3 LYS A 109 17.922 12.735 0.265 1.00 30.11 H new ATOM 0 HE2 LYS A 109 19.339 13.590 -2.293 1.00 22.33 H new ATOM 0 HE3 LYS A 109 19.855 14.144 -0.712 1.00 22.33 H new ATOM 0 HZ1 LYS A 109 21.105 12.230 -1.421 1.00 11.21 H new ATOM 0 HZ2 LYS A 109 20.187 11.847 -0.045 1.00 11.21 H new ATOM 0 HZ3 LYS A 109 19.686 11.310 -1.576 1.00 11.21 H new ATOM 1247 N TYR A 110 13.397 11.106 -2.214 1.00 31.42 N ATOM 1248 CA TYR A 110 12.486 11.085 -3.340 1.00 63.14 C ATOM 1249 C TYR A 110 11.170 11.744 -2.936 1.00 72.43 C ATOM 1250 O TYR A 110 10.719 12.594 -3.695 1.00 41.21 O ATOM 1251 CB TYR A 110 12.284 9.662 -3.894 1.00 3.50 C ATOM 1252 CG TYR A 110 13.374 9.128 -4.824 1.00 51.35 C ATOM 1253 CD1 TYR A 110 14.746 9.278 -4.527 1.00 10.40 C ATOM 1254 CD2 TYR A 110 13.011 8.428 -5.993 1.00 4.44 C ATOM 1255 CE1 TYR A 110 15.729 8.706 -5.352 1.00 71.22 C ATOM 1256 CE2 TYR A 110 13.989 7.848 -6.822 1.00 33.31 C ATOM 1257 CZ TYR A 110 15.358 7.957 -6.489 1.00 72.32 C ATOM 1258 OH TYR A 110 16.298 7.359 -7.268 1.00 52.12 O ATOM 0 H TYR A 110 13.691 10.175 -1.920 1.00 31.42 H new ATOM 0 HA TYR A 110 12.923 11.658 -4.158 1.00 63.14 H new ATOM 0 HB2 TYR A 110 12.191 8.978 -3.050 1.00 3.50 H new ATOM 0 HB3 TYR A 110 11.336 9.637 -4.431 1.00 3.50 H new ATOM 0 HD1 TYR A 110 15.044 9.840 -3.654 1.00 10.40 H new ATOM 0 HD2 TYR A 110 11.968 8.336 -6.256 1.00 4.44 H new ATOM 0 HE1 TYR A 110 16.774 8.840 -5.115 1.00 71.22 H new ATOM 0 HE2 TYR A 110 13.693 7.318 -7.715 1.00 33.31 H new ATOM 0 HH TYR A 110 17.153 7.336 -6.789 1.00 52.12 H new ATOM 1268 N VAL A 111 10.582 11.439 -1.768 1.00 65.32 N ATOM 1269 CA VAL A 111 9.345 12.087 -1.313 1.00 51.14 C ATOM 1270 C VAL A 111 9.522 13.596 -1.251 1.00 34.32 C ATOM 1271 O VAL A 111 8.673 14.302 -1.793 1.00 71.21 O ATOM 1272 CB VAL A 111 8.826 11.558 0.045 1.00 14.10 C ATOM 1273 CG1 VAL A 111 7.585 12.335 0.536 1.00 64.32 C ATOM 1274 CG2 VAL A 111 8.431 10.089 -0.075 1.00 30.01 C ATOM 0 H VAL A 111 10.948 10.742 -1.119 1.00 65.32 H new ATOM 0 HA VAL A 111 8.587 11.832 -2.054 1.00 51.14 H new ATOM 0 HB VAL A 111 9.639 11.690 0.759 1.00 14.10 H new ATOM 0 HG11 VAL A 111 7.256 11.929 1.492 1.00 64.32 H new ATOM 0 HG12 VAL A 111 7.839 13.388 0.657 1.00 64.32 H new ATOM 0 HG13 VAL A 111 6.782 12.238 -0.195 1.00 64.32 H new ATOM 0 HG21 VAL A 111 8.068 9.730 0.888 1.00 30.01 H new ATOM 0 HG22 VAL A 111 7.644 9.984 -0.822 1.00 30.01 H new ATOM 0 HG23 VAL A 111 9.299 9.502 -0.377 1.00 30.01 H new ATOM 1284 N GLN A 112 10.564 14.108 -0.586 1.00 1.24 N ATOM 1285 CA GLN A 112 10.687 15.550 -0.420 1.00 51.51 C ATOM 1286 C GLN A 112 10.737 16.222 -1.796 1.00 53.11 C ATOM 1287 O GLN A 112 9.946 17.134 -2.075 1.00 1.11 O ATOM 1288 CB GLN A 112 11.914 15.925 0.427 1.00 10.32 C ATOM 1289 CG GLN A 112 11.919 15.365 1.862 1.00 42.54 C ATOM 1290 CD GLN A 112 12.800 16.211 2.777 1.00 3.31 C ATOM 1291 OE1 GLN A 112 13.950 15.879 3.071 1.00 62.01 O ATOM 1292 NE2 GLN A 112 12.306 17.355 3.219 1.00 2.14 N ATOM 0 H GLN A 112 11.313 13.558 -0.166 1.00 1.24 H new ATOM 0 HA GLN A 112 9.812 15.910 0.121 1.00 51.51 H new ATOM 0 HB2 GLN A 112 12.810 15.574 -0.085 1.00 10.32 H new ATOM 0 HB3 GLN A 112 11.981 17.012 0.478 1.00 10.32 H new ATOM 0 HG2 GLN A 112 10.901 15.343 2.251 1.00 42.54 H new ATOM 0 HG3 GLN A 112 12.280 14.336 1.853 1.00 42.54 H new ATOM 0 HE21 GLN A 112 11.354 17.628 2.974 1.00 2.14 H new ATOM 0 HE22 GLN A 112 12.877 17.965 3.804 1.00 2.14 H new ATOM 1301 N ARG A 113 11.631 15.743 -2.675 1.00 63.05 N ATOM 1302 CA ARG A 113 11.714 16.342 -4.006 1.00 52.51 C ATOM 1303 C ARG A 113 10.411 16.162 -4.781 1.00 11.24 C ATOM 1304 O ARG A 113 9.940 17.127 -5.372 1.00 5.50 O ATOM 1305 CB ARG A 113 12.898 15.805 -4.812 1.00 5.11 C ATOM 1306 CG ARG A 113 14.262 16.159 -4.188 1.00 10.11 C ATOM 1307 CD ARG A 113 15.345 16.454 -5.238 1.00 64.22 C ATOM 1308 NE ARG A 113 15.118 17.747 -5.901 1.00 44.43 N ATOM 1309 CZ ARG A 113 15.926 18.381 -6.759 1.00 71.45 C ATOM 1310 NH1 ARG A 113 17.102 17.869 -7.112 1.00 11.24 N1+ ATOM 1311 NH2 ARG A 113 15.535 19.541 -7.266 1.00 31.12 N ATOM 0 H ARG A 113 12.279 14.976 -2.496 1.00 63.05 H new ATOM 0 HA ARG A 113 11.879 17.409 -3.855 1.00 52.51 H new ATOM 0 HB2 ARG A 113 12.813 14.721 -4.894 1.00 5.11 H new ATOM 0 HB3 ARG A 113 12.853 16.206 -5.824 1.00 5.11 H new ATOM 0 HG2 ARG A 113 14.145 17.028 -3.541 1.00 10.11 H new ATOM 0 HG3 ARG A 113 14.591 15.334 -3.556 1.00 10.11 H new ATOM 0 HD2 ARG A 113 16.325 16.456 -4.760 1.00 64.22 H new ATOM 0 HD3 ARG A 113 15.356 15.659 -5.984 1.00 64.22 H new ATOM 0 HE ARG A 113 14.240 18.217 -5.681 1.00 44.43 H new ATOM 0 HH11 ARG A 113 17.405 16.974 -6.727 1.00 11.24 H new ATOM 0 HH12 ARG A 113 17.701 18.371 -7.768 1.00 11.24 H new ATOM 0 HH21 ARG A 113 14.632 19.935 -7.001 1.00 31.12 H new ATOM 0 HH22 ARG A 113 16.137 20.040 -7.922 1.00 31.12 H new ATOM 1325 N PHE A 114 9.794 14.979 -4.747 1.00 41.35 N ATOM 1326 CA PHE A 114 8.549 14.661 -5.444 1.00 70.41 C ATOM 1327 C PHE A 114 7.474 15.655 -5.043 1.00 13.20 C ATOM 1328 O PHE A 114 6.919 16.344 -5.895 1.00 4.13 O ATOM 1329 CB PHE A 114 8.118 13.224 -5.112 1.00 24.03 C ATOM 1330 CG PHE A 114 6.774 12.806 -5.673 1.00 53.21 C ATOM 1331 CD1 PHE A 114 6.690 12.353 -6.999 1.00 1.51 C ATOM 1332 CD2 PHE A 114 5.613 12.853 -4.876 1.00 34.10 C ATOM 1333 CE1 PHE A 114 5.459 11.917 -7.517 1.00 5.41 C ATOM 1334 CE2 PHE A 114 4.377 12.442 -5.405 1.00 30.40 C ATOM 1335 CZ PHE A 114 4.299 11.975 -6.728 1.00 25.40 C ATOM 0 H PHE A 114 10.161 14.190 -4.215 1.00 41.35 H new ATOM 0 HA PHE A 114 8.703 14.732 -6.521 1.00 70.41 H new ATOM 0 HB2 PHE A 114 8.879 12.538 -5.486 1.00 24.03 H new ATOM 0 HB3 PHE A 114 8.092 13.111 -4.028 1.00 24.03 H new ATOM 0 HD1 PHE A 114 7.572 12.340 -7.622 1.00 1.51 H new ATOM 0 HD2 PHE A 114 5.673 13.205 -3.857 1.00 34.10 H new ATOM 0 HE1 PHE A 114 5.405 11.536 -8.526 1.00 5.41 H new ATOM 0 HE2 PHE A 114 3.487 12.485 -4.794 1.00 30.40 H new ATOM 0 HZ PHE A 114 3.350 11.662 -7.137 1.00 25.40 H new ATOM 1345 N GLN A 115 7.222 15.779 -3.739 1.00 61.23 N ATOM 1346 CA GLN A 115 6.303 16.718 -3.160 1.00 14.51 C ATOM 1347 C GLN A 115 6.570 18.106 -3.730 1.00 11.33 C ATOM 1348 O GLN A 115 5.657 18.702 -4.293 1.00 44.44 O ATOM 1349 CB GLN A 115 6.485 16.666 -1.638 1.00 72.11 C ATOM 1350 CG GLN A 115 5.291 17.255 -0.907 1.00 53.52 C ATOM 1351 CD GLN A 115 5.668 17.668 0.513 1.00 70.42 C ATOM 1352 OE1 GLN A 115 6.038 18.814 0.760 1.00 5.22 O ATOM 1353 NE2 GLN A 115 5.683 16.751 1.465 1.00 3.34 N ATOM 0 H GLN A 115 7.681 15.195 -3.040 1.00 61.23 H new ATOM 0 HA GLN A 115 5.268 16.471 -3.398 1.00 14.51 H new ATOM 0 HB2 GLN A 115 6.630 15.632 -1.324 1.00 72.11 H new ATOM 0 HB3 GLN A 115 7.387 17.212 -1.361 1.00 72.11 H new ATOM 0 HG2 GLN A 115 4.916 18.120 -1.454 1.00 53.52 H new ATOM 0 HG3 GLN A 115 4.483 16.524 -0.875 1.00 53.52 H new ATOM 0 HE21 GLN A 115 5.376 15.800 1.262 1.00 3.34 H new ATOM 0 HE22 GLN A 115 6.001 16.995 2.403 1.00 3.34 H new