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 Single : A 51 ASN : amide:sc= -0.0569 X(o=-0.057,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.155 X(o=-0.16,f=0) USER MOD Single : A 57 HIS :FLIP no HD1:sc= -0.348 F(o=-1.1,f=-0.35) USER MOD Single : A 75 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0142) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= -0.0668 X(o=-0.067,f=0) USER MOD Single : A 87 ASN : amide:sc= -0.274 X(o=-0.27,f=-0.32) USER MOD Single : A 88 TYR OH : rot 13:sc= 1.23 USER MOD Single : A 92 LYS NZ :NH3+ -176:sc= 0.748 (180deg=0.737) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= -0.176 X(o=-0.18,f=-0.1) USER MOD Single : A 101 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 104 ASN : amide:sc= -0.0288 X(o=-0.029,f=0) USER MOD Single : A 108 ASN : amide:sc= -0.0264 K(o=-0.026,f=-0.66) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot -80:sc= 1.33 USER MOD Single : A 112 GLN : amide:sc= -0.0783 X(o=-0.078,f=-0.32) USER MOD Single : A 115 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.836 9.618 -1.041 1.00 2.52 N ATOM 394 CA VAL A 50 3.210 9.225 -0.749 1.00 30.04 C ATOM 395 C VAL A 50 3.398 7.797 -1.251 1.00 30.15 C ATOM 396 O VAL A 50 4.174 7.582 -2.188 1.00 52.10 O ATOM 397 CB VAL A 50 3.552 9.422 0.742 1.00 21.31 C ATOM 398 CG1 VAL A 50 4.878 8.743 1.106 1.00 62.14 C ATOM 399 CG2 VAL A 50 3.586 10.919 1.072 1.00 23.15 C ATOM 0 HA VAL A 50 3.921 9.867 -1.270 1.00 30.04 H new ATOM 0 HB VAL A 50 2.775 8.948 1.342 1.00 21.31 H new ATOM 0 HG11 VAL A 50 5.089 8.901 2.164 1.00 62.14 H new ATOM 0 HG12 VAL A 50 4.806 7.674 0.906 1.00 62.14 H new ATOM 0 HG13 VAL A 50 5.682 9.171 0.507 1.00 62.14 H new ATOM 0 HG21 VAL A 50 3.828 11.054 2.126 1.00 23.15 H new ATOM 0 HG22 VAL A 50 4.343 11.409 0.460 1.00 23.15 H new ATOM 0 HG23 VAL A 50 2.611 11.360 0.864 1.00 23.15 H new ATOM 409 N ASN A 51 2.674 6.836 -0.660 1.00 45.34 N ATOM 410 CA ASN A 51 2.805 5.424 -1.000 1.00 61.22 C ATOM 411 C ASN A 51 2.671 5.213 -2.495 1.00 50.44 C ATOM 412 O ASN A 51 3.446 4.450 -3.051 1.00 31.01 O ATOM 413 CB ASN A 51 1.751 4.564 -0.285 1.00 62.40 C ATOM 414 CG ASN A 51 1.773 3.126 -0.808 1.00 64.43 C ATOM 415 OD1 ASN A 51 2.567 2.307 -0.360 1.00 10.35 O ATOM 416 ND2 ASN A 51 0.906 2.764 -1.735 1.00 21.15 N ATOM 0 H ASN A 51 1.983 7.022 0.067 1.00 45.34 H new ATOM 0 HA ASN A 51 3.797 5.115 -0.670 1.00 61.22 H new ATOM 0 HB2 ASN A 51 1.940 4.568 0.788 1.00 62.40 H new ATOM 0 HB3 ASN A 51 0.761 4.995 -0.436 1.00 62.40 H new ATOM 0 HD21 ASN A 51 0.897 1.803 -2.078 1.00 21.15 H new ATOM 0 HD22 ASN A 51 0.245 3.445 -2.109 1.00 21.15 H new ATOM 423 N GLU A 52 1.750 5.914 -3.155 1.00 53.41 N ATOM 424 CA GLU A 52 1.548 5.781 -4.589 1.00 32.41 C ATOM 425 C GLU A 52 2.848 5.998 -5.366 1.00 24.01 C ATOM 426 O GLU A 52 3.083 5.304 -6.358 1.00 71.14 O ATOM 427 CB GLU A 52 0.493 6.772 -5.091 1.00 11.51 C ATOM 428 CG GLU A 52 -0.948 6.256 -5.014 1.00 24.42 C ATOM 429 CD GLU A 52 -1.752 6.870 -6.157 1.00 61.43 C ATOM 430 OE1 GLU A 52 -2.303 7.985 -5.998 1.00 73.34 O ATOM 431 OE2 GLU A 52 -1.735 6.309 -7.276 1.00 33.31 O1- ATOM 0 H GLU A 52 1.127 6.587 -2.708 1.00 53.41 H new ATOM 0 HA GLU A 52 1.201 4.763 -4.763 1.00 32.41 H new ATOM 0 HB2 GLU A 52 0.569 7.690 -4.509 1.00 11.51 H new ATOM 0 HB3 GLU A 52 0.718 7.031 -6.126 1.00 11.51 H new ATOM 0 HG2 GLU A 52 -0.964 5.168 -5.083 1.00 24.42 H new ATOM 0 HG3 GLU A 52 -1.393 6.521 -4.055 1.00 24.42 H new ATOM 438 N TYR A 53 3.678 6.972 -4.978 1.00 34.35 N ATOM 439 CA TYR A 53 4.946 7.209 -5.659 1.00 50.44 C ATOM 440 C TYR A 53 5.958 6.152 -5.232 1.00 22.44 C ATOM 441 O TYR A 53 6.656 5.588 -6.075 1.00 72.40 O ATOM 442 CB TYR A 53 5.466 8.631 -5.394 1.00 45.54 C ATOM 443 CG TYR A 53 6.338 9.150 -6.526 1.00 11.12 C ATOM 444 CD1 TYR A 53 7.557 8.517 -6.847 1.00 11.52 C ATOM 445 CD2 TYR A 53 5.901 10.244 -7.298 1.00 62.01 C ATOM 446 CE1 TYR A 53 8.304 8.937 -7.959 1.00 41.40 C ATOM 447 CE2 TYR A 53 6.659 10.689 -8.394 1.00 61.24 C ATOM 448 CZ TYR A 53 7.847 10.015 -8.748 1.00 51.12 C ATOM 449 OH TYR A 53 8.536 10.383 -9.860 1.00 13.25 O ATOM 0 H TYR A 53 3.492 7.604 -4.199 1.00 34.35 H new ATOM 0 HA TYR A 53 4.790 7.128 -6.735 1.00 50.44 H new ATOM 0 HB2 TYR A 53 4.620 9.304 -5.253 1.00 45.54 H new ATOM 0 HB3 TYR A 53 6.038 8.639 -4.466 1.00 45.54 H new ATOM 0 HD1 TYR A 53 7.918 7.704 -6.234 1.00 11.52 H new ATOM 0 HD2 TYR A 53 4.977 10.744 -7.046 1.00 62.01 H new ATOM 0 HE1 TYR A 53 9.227 8.436 -8.211 1.00 41.40 H new ATOM 0 HE2 TYR A 53 6.333 11.546 -8.965 1.00 61.24 H new ATOM 0 HH TYR A 53 8.086 11.141 -10.288 1.00 13.25 H new ATOM 459 N LEU A 54 6.038 5.878 -3.925 1.00 10.15 N ATOM 460 CA LEU A 54 7.002 4.920 -3.381 1.00 63.04 C ATOM 461 C LEU A 54 6.793 3.524 -3.977 1.00 32.23 C ATOM 462 O LEU A 54 7.753 2.772 -4.124 1.00 13.43 O ATOM 463 CB LEU A 54 6.917 4.867 -1.847 1.00 73.40 C ATOM 464 CG LEU A 54 7.102 6.220 -1.131 1.00 10.31 C ATOM 465 CD1 LEU A 54 7.244 6.014 0.376 1.00 63.00 C ATOM 466 CD2 LEU A 54 8.277 7.028 -1.688 1.00 25.04 C ATOM 0 H LEU A 54 5.441 6.311 -3.221 1.00 10.15 H new ATOM 0 HA LEU A 54 7.999 5.261 -3.659 1.00 63.04 H new ATOM 0 HB2 LEU A 54 5.947 4.456 -1.567 1.00 73.40 H new ATOM 0 HB3 LEU A 54 7.675 4.174 -1.481 1.00 73.40 H new ATOM 0 HG LEU A 54 6.204 6.808 -1.323 1.00 10.31 H new ATOM 0 HD11 LEU A 54 7.374 6.980 0.865 1.00 63.00 H new ATOM 0 HD12 LEU A 54 6.348 5.529 0.763 1.00 63.00 H new ATOM 0 HD13 LEU A 54 8.112 5.386 0.577 1.00 63.00 H new ATOM 0 HD21 LEU A 54 8.360 7.970 -1.147 1.00 25.04 H new ATOM 0 HD22 LEU A 54 9.199 6.459 -1.569 1.00 25.04 H new ATOM 0 HD23 LEU A 54 8.110 7.231 -2.746 1.00 25.04 H new ATOM 478 N ALA A 55 5.550 3.198 -4.317 1.00 22.33 N ATOM 479 CA ALA A 55 5.104 2.022 -5.031 1.00 63.01 C ATOM 480 C ALA A 55 5.483 2.111 -6.510 1.00 61.23 C ATOM 481 O ALA A 55 6.098 1.187 -7.046 1.00 1.22 O ATOM 482 CB ALA A 55 3.586 1.957 -4.874 1.00 52.40 C ATOM 0 H ALA A 55 4.768 3.806 -4.076 1.00 22.33 H new ATOM 0 HA ALA A 55 5.577 1.126 -4.630 1.00 63.01 H new ATOM 0 HB1 ALA A 55 3.203 1.082 -5.399 1.00 52.40 H new ATOM 0 HB2 ALA A 55 3.332 1.886 -3.816 1.00 52.40 H new ATOM 0 HB3 ALA A 55 3.138 2.857 -5.295 1.00 52.40 H new ATOM 488 N GLN A 56 5.114 3.208 -7.186 1.00 11.44 N ATOM 489 CA GLN A 56 5.325 3.360 -8.621 1.00 54.54 C ATOM 490 C GLN A 56 6.806 3.185 -8.983 1.00 51.23 C ATOM 491 O GLN A 56 7.104 2.527 -9.982 1.00 44.53 O ATOM 492 CB GLN A 56 4.737 4.703 -9.095 1.00 34.04 C ATOM 493 CG GLN A 56 4.725 4.806 -10.627 1.00 32.43 C ATOM 494 CD GLN A 56 3.909 5.963 -11.212 1.00 5.12 C ATOM 495 OE1 GLN A 56 3.502 5.923 -12.373 1.00 2.32 O ATOM 496 NE2 GLN A 56 3.664 7.034 -10.473 1.00 63.03 N ATOM 0 H GLN A 56 4.662 4.011 -6.748 1.00 11.44 H new ATOM 0 HA GLN A 56 4.795 2.570 -9.153 1.00 54.54 H new ATOM 0 HB2 GLN A 56 3.721 4.810 -8.715 1.00 34.04 H new ATOM 0 HB3 GLN A 56 5.322 5.524 -8.679 1.00 34.04 H new ATOM 0 HG2 GLN A 56 5.754 4.900 -10.974 1.00 32.43 H new ATOM 0 HG3 GLN A 56 4.337 3.871 -11.032 1.00 32.43 H new ATOM 0 HE21 GLN A 56 3.997 7.076 -9.510 1.00 63.03 H new ATOM 0 HE22 GLN A 56 3.142 7.817 -10.867 1.00 63.03 H new ATOM 505 N HIS A 57 7.727 3.683 -8.147 1.00 24.13 N ATOM 506 CA HIS A 57 9.166 3.565 -8.377 1.00 62.10 C ATOM 507 C HIS A 57 9.868 2.624 -7.388 1.00 72.14 C ATOM 508 O HIS A 57 11.082 2.728 -7.191 1.00 52.32 O ATOM 509 CB HIS A 57 9.815 4.961 -8.510 1.00 5.32 C ATOM 510 CG HIS A 57 10.647 5.107 -9.765 1.00 70.43 C ATOM 511 ND1 HIS A 57 11.234 4.093 -10.473 1.00 33.31 N flip ATOM 512 CD2 HIS A 57 10.911 6.276 -10.445 1.00 45.30 C flip ATOM 513 CE1 HIS A 57 11.798 4.642 -11.623 1.00 65.10 C flip ATOM 514 NE2 HIS A 57 11.617 5.967 -11.543 1.00 1.31 N flip ATOM 0 H HIS A 57 7.490 4.181 -7.289 1.00 24.13 H new ATOM 0 HA HIS A 57 9.309 3.067 -9.336 1.00 62.10 H new ATOM 0 HB2 HIS A 57 9.034 5.721 -8.508 1.00 5.32 H new ATOM 0 HB3 HIS A 57 10.444 5.148 -7.640 1.00 5.32 H new ATOM 0 HD2 HIS A 57 10.603 7.267 -10.146 1.00 45.30 H new ATOM 0 HE1 HIS A 57 12.286 4.104 -12.423 1.00 65.10 H new ATOM 0 HE2 HIS A 57 11.966 6.645 -12.221 1.00 1.31 H new ATOM 522 N ASP A 58 9.128 1.673 -6.800 1.00 65.23 N ATOM 523 CA ASP A 58 9.648 0.693 -5.835 1.00 14.52 C ATOM 524 C ASP A 58 10.873 -0.045 -6.376 1.00 54.44 C ATOM 525 O ASP A 58 11.720 -0.450 -5.592 1.00 12.24 O ATOM 526 CB ASP A 58 8.553 -0.319 -5.452 1.00 50.33 C ATOM 527 CG ASP A 58 8.956 -1.287 -4.326 1.00 73.32 C ATOM 528 OD1 ASP A 58 8.885 -0.878 -3.143 1.00 5.23 O ATOM 529 OD2 ASP A 58 9.158 -2.501 -4.580 1.00 51.43 O1- ATOM 0 H ASP A 58 8.131 1.561 -6.986 1.00 65.23 H new ATOM 0 HA ASP A 58 9.956 1.245 -4.947 1.00 14.52 H new ATOM 0 HB2 ASP A 58 7.661 0.227 -5.145 1.00 50.33 H new ATOM 0 HB3 ASP A 58 8.284 -0.898 -6.335 1.00 50.33 H new ATOM 534 N GLY A 59 10.996 -0.184 -7.703 1.00 63.41 N ATOM 535 CA GLY A 59 12.140 -0.791 -8.369 1.00 32.41 C ATOM 536 C GLY A 59 13.397 0.055 -8.197 1.00 14.13 C ATOM 537 O GLY A 59 14.348 -0.411 -7.580 1.00 10.55 O ATOM 0 H GLY A 59 10.279 0.134 -8.355 1.00 63.41 H new ATOM 0 HA2 GLY A 59 12.312 -1.788 -7.963 1.00 32.41 H new ATOM 0 HA3 GLY A 59 11.923 -0.912 -9.430 1.00 32.41 H new ATOM 541 N GLU A 60 13.405 1.289 -8.710 1.00 30.02 N ATOM 542 CA GLU A 60 14.557 2.191 -8.642 1.00 31.21 C ATOM 543 C GLU A 60 14.984 2.410 -7.188 1.00 25.02 C ATOM 544 O GLU A 60 16.179 2.387 -6.885 1.00 13.45 O ATOM 545 CB GLU A 60 14.207 3.525 -9.325 1.00 4.11 C ATOM 546 CG GLU A 60 15.361 4.535 -9.327 1.00 64.43 C ATOM 547 CD GLU A 60 15.071 5.767 -10.186 1.00 2.41 C ATOM 548 OE1 GLU A 60 15.201 5.681 -11.426 1.00 51.40 O ATOM 549 OE2 GLU A 60 14.735 6.836 -9.617 1.00 4.33 O1- ATOM 0 H GLU A 60 12.601 1.694 -9.190 1.00 30.02 H new ATOM 0 HA GLU A 60 15.398 1.740 -9.168 1.00 31.21 H new ATOM 0 HB2 GLU A 60 13.905 3.329 -10.354 1.00 4.11 H new ATOM 0 HB3 GLU A 60 13.348 3.968 -8.820 1.00 4.11 H new ATOM 0 HG2 GLU A 60 15.563 4.851 -8.303 1.00 64.43 H new ATOM 0 HG3 GLU A 60 16.264 4.047 -9.694 1.00 64.43 H new ATOM 556 N ILE A 61 14.009 2.621 -6.295 1.00 74.43 N ATOM 557 CA ILE A 61 14.215 2.753 -4.853 1.00 10.24 C ATOM 558 C ILE A 61 14.903 1.487 -4.321 1.00 34.42 C ATOM 559 O ILE A 61 15.949 1.578 -3.678 1.00 34.34 O ATOM 560 CB ILE A 61 12.870 3.055 -4.137 1.00 10.42 C ATOM 561 CG1 ILE A 61 12.211 4.366 -4.636 1.00 53.11 C ATOM 562 CG2 ILE A 61 13.078 3.180 -2.617 1.00 43.53 C ATOM 563 CD1 ILE A 61 10.756 4.544 -4.192 1.00 52.20 C ATOM 0 H ILE A 61 13.029 2.706 -6.566 1.00 74.43 H new ATOM 0 HA ILE A 61 14.871 3.598 -4.643 1.00 10.24 H new ATOM 0 HB ILE A 61 12.212 2.218 -4.371 1.00 10.42 H new ATOM 0 HG12 ILE A 61 12.795 5.213 -4.277 1.00 53.11 H new ATOM 0 HG13 ILE A 61 12.253 4.389 -5.725 1.00 53.11 H new ATOM 0 HG21 ILE A 61 12.123 3.392 -2.135 1.00 43.53 H new ATOM 0 HG22 ILE A 61 13.482 2.246 -2.227 1.00 43.53 H new ATOM 0 HG23 ILE A 61 13.776 3.991 -2.411 1.00 43.53 H new ATOM 0 HD11 ILE A 61 10.369 5.485 -4.582 1.00 52.20 H new ATOM 0 HD12 ILE A 61 10.155 3.718 -4.574 1.00 52.20 H new ATOM 0 HD13 ILE A 61 10.707 4.555 -3.103 1.00 52.20 H new ATOM 575 N ARG A 62 14.334 0.305 -4.568 1.00 51.40 N ATOM 576 CA ARG A 62 14.881 -0.954 -4.080 1.00 62.10 C ATOM 577 C ARG A 62 16.286 -1.193 -4.608 1.00 31.02 C ATOM 578 O ARG A 62 17.115 -1.700 -3.852 1.00 2.12 O ATOM 579 CB ARG A 62 13.939 -2.089 -4.487 1.00 74.12 C ATOM 580 CG ARG A 62 14.498 -3.469 -4.151 1.00 34.32 C ATOM 581 CD ARG A 62 13.432 -4.517 -4.439 1.00 24.42 C ATOM 582 NE ARG A 62 13.767 -5.802 -3.810 1.00 70.41 N ATOM 583 CZ ARG A 62 12.915 -6.542 -3.092 1.00 62.43 C ATOM 584 NH1 ARG A 62 11.627 -6.234 -3.048 1.00 72.31 N1+ ATOM 585 NH2 ARG A 62 13.371 -7.575 -2.402 1.00 3.45 N ATOM 0 H ARG A 62 13.479 0.198 -5.114 1.00 51.40 H new ATOM 0 HA ARG A 62 14.957 -0.914 -2.993 1.00 62.10 H new ATOM 0 HB2 ARG A 62 12.981 -1.958 -3.985 1.00 74.12 H new ATOM 0 HB3 ARG A 62 13.748 -2.030 -5.558 1.00 74.12 H new ATOM 0 HG2 ARG A 62 15.392 -3.668 -4.743 1.00 34.32 H new ATOM 0 HG3 ARG A 62 14.794 -3.511 -3.103 1.00 34.32 H new ATOM 0 HD2 ARG A 62 12.467 -4.169 -4.070 1.00 24.42 H new ATOM 0 HD3 ARG A 62 13.332 -4.651 -5.516 1.00 24.42 H new ATOM 0 HE ARG A 62 14.717 -6.155 -3.929 1.00 70.41 H new ATOM 0 HH11 ARG A 62 11.278 -5.427 -3.564 1.00 72.31 H new ATOM 0 HH12 ARG A 62 10.985 -6.804 -2.498 1.00 72.31 H new ATOM 0 HH21 ARG A 62 14.365 -7.802 -2.420 1.00 3.45 H new ATOM 0 HH22 ARG A 62 12.728 -8.145 -1.852 1.00 3.45 H new ATOM 599 N ALA A 63 16.526 -0.909 -5.885 1.00 64.41 N ATOM 600 CA ALA A 63 17.816 -1.095 -6.514 1.00 3.15 C ATOM 601 C ALA A 63 18.840 -0.205 -5.819 1.00 32.14 C ATOM 602 O ALA A 63 19.883 -0.707 -5.415 1.00 52.10 O ATOM 603 CB ALA A 63 17.714 -0.803 -8.014 1.00 72.43 C ATOM 0 H ALA A 63 15.815 -0.538 -6.515 1.00 64.41 H new ATOM 0 HA ALA A 63 18.144 -2.130 -6.412 1.00 3.15 H new ATOM 0 HB1 ALA A 63 18.689 -0.945 -8.480 1.00 72.43 H new ATOM 0 HB2 ALA A 63 16.992 -1.482 -8.469 1.00 72.43 H new ATOM 0 HB3 ALA A 63 17.388 0.226 -8.163 1.00 72.43 H new ATOM 609 N GLU A 64 18.524 1.077 -5.611 1.00 34.12 N ATOM 610 CA GLU A 64 19.414 2.031 -4.961 1.00 22.12 C ATOM 611 C GLU A 64 19.754 1.544 -3.551 1.00 31.35 C ATOM 612 O GLU A 64 20.926 1.478 -3.181 1.00 33.21 O ATOM 613 CB GLU A 64 18.722 3.400 -4.943 1.00 25.02 C ATOM 614 CG GLU A 64 19.551 4.517 -4.278 1.00 13.24 C ATOM 615 CD GLU A 64 20.789 4.989 -5.054 1.00 2.13 C ATOM 616 OE1 GLU A 64 21.888 4.405 -4.893 1.00 65.22 O1- ATOM 617 OE2 GLU A 64 20.709 6.049 -5.720 1.00 33.45 O ATOM 0 H GLU A 64 17.632 1.481 -5.894 1.00 34.12 H new ATOM 0 HA GLU A 64 20.353 2.121 -5.506 1.00 22.12 H new ATOM 0 HB2 GLU A 64 18.494 3.693 -5.968 1.00 25.02 H new ATOM 0 HB3 GLU A 64 17.771 3.307 -4.419 1.00 25.02 H new ATOM 0 HG2 GLU A 64 18.901 5.376 -4.113 1.00 13.24 H new ATOM 0 HG3 GLU A 64 19.873 4.168 -3.297 1.00 13.24 H new ATOM 624 N ALA A 65 18.732 1.171 -2.774 1.00 62.20 N ATOM 625 CA ALA A 65 18.894 0.678 -1.417 1.00 12.15 C ATOM 626 C ALA A 65 19.772 -0.574 -1.379 1.00 33.32 C ATOM 627 O ALA A 65 20.631 -0.710 -0.510 1.00 71.04 O ATOM 628 CB ALA A 65 17.517 0.377 -0.824 1.00 1.43 C ATOM 0 H ALA A 65 17.760 1.206 -3.081 1.00 62.20 H new ATOM 0 HA ALA A 65 19.392 1.446 -0.825 1.00 12.15 H new ATOM 0 HB1 ALA A 65 17.633 0.007 0.195 1.00 1.43 H new ATOM 0 HB2 ALA A 65 16.919 1.288 -0.813 1.00 1.43 H new ATOM 0 HB3 ALA A 65 17.017 -0.378 -1.430 1.00 1.43 H new ATOM 634 N ALA A 66 19.539 -1.514 -2.295 1.00 43.50 N ATOM 635 CA ALA A 66 20.263 -2.774 -2.377 1.00 14.45 C ATOM 636 C ALA A 66 21.661 -2.625 -2.983 1.00 24.14 C ATOM 637 O ALA A 66 22.468 -3.554 -2.879 1.00 4.43 O ATOM 638 CB ALA A 66 19.435 -3.745 -3.212 1.00 31.24 C ATOM 0 H ALA A 66 18.824 -1.414 -3.016 1.00 43.50 H new ATOM 0 HA ALA A 66 20.408 -3.147 -1.363 1.00 14.45 H new ATOM 0 HB1 ALA A 66 19.959 -4.698 -3.287 1.00 31.24 H new ATOM 0 HB2 ALA A 66 18.467 -3.900 -2.736 1.00 31.24 H new ATOM 0 HB3 ALA A 66 19.287 -3.332 -4.210 1.00 31.24 H new ATOM 644 N ALA A 67 21.938 -1.506 -3.649 1.00 4.55 N ATOM 645 CA ALA A 67 23.214 -1.165 -4.252 1.00 64.30 C ATOM 646 C ALA A 67 24.051 -0.249 -3.351 1.00 63.21 C ATOM 647 O ALA A 67 25.183 0.082 -3.722 1.00 73.02 O ATOM 648 CB ALA A 67 22.945 -0.484 -5.594 1.00 34.33 C ATOM 0 H ALA A 67 21.238 -0.777 -3.787 1.00 4.55 H new ATOM 0 HA ALA A 67 23.790 -2.079 -4.394 1.00 64.30 H new ATOM 0 HB1 ALA A 67 23.892 -0.219 -6.064 1.00 34.33 H new ATOM 0 HB2 ALA A 67 22.395 -1.165 -6.244 1.00 34.33 H new ATOM 0 HB3 ALA A 67 22.356 0.419 -5.432 1.00 34.33 H new ATOM 654 N ASP A 68 23.516 0.168 -2.199 1.00 5.52 N ATOM 655 CA ASP A 68 24.242 0.968 -1.219 1.00 63.04 C ATOM 656 C ASP A 68 25.477 0.166 -0.774 1.00 1.33 C ATOM 657 O ASP A 68 25.352 -1.047 -0.560 1.00 65.30 O ATOM 658 CB ASP A 68 23.275 1.223 -0.046 1.00 33.22 C ATOM 659 CG ASP A 68 23.836 2.094 1.075 1.00 73.31 C ATOM 660 OD1 ASP A 68 24.827 1.696 1.725 1.00 11.51 O1- ATOM 661 OD2 ASP A 68 23.256 3.176 1.331 1.00 25.33 O ATOM 0 H ASP A 68 22.558 -0.045 -1.922 1.00 5.52 H new ATOM 0 HA ASP A 68 24.582 1.923 -1.619 1.00 63.04 H new ATOM 0 HB2 ASP A 68 22.372 1.694 -0.435 1.00 33.22 H new ATOM 0 HB3 ASP A 68 22.977 0.263 0.375 1.00 33.22 H new ATOM 666 N PRO A 69 26.640 0.805 -0.533 1.00 34.11 N ATOM 667 CA PRO A 69 27.880 0.089 -0.240 1.00 22.15 C ATOM 668 C PRO A 69 27.755 -0.723 1.049 1.00 74.32 C ATOM 669 O PRO A 69 28.270 -1.842 1.140 1.00 43.11 O ATOM 670 CB PRO A 69 28.984 1.149 -0.156 1.00 11.54 C ATOM 671 CG PRO A 69 28.217 2.442 0.103 1.00 25.13 C ATOM 672 CD PRO A 69 26.909 2.227 -0.650 1.00 61.04 C ATOM 0 HA PRO A 69 28.114 -0.637 -1.019 1.00 22.15 H new ATOM 0 HB2 PRO A 69 29.688 0.932 0.647 1.00 11.54 H new ATOM 0 HB3 PRO A 69 29.560 1.202 -1.080 1.00 11.54 H new ATOM 0 HG2 PRO A 69 28.047 2.603 1.168 1.00 25.13 H new ATOM 0 HG3 PRO A 69 28.758 3.312 -0.269 1.00 25.13 H new ATOM 0 HD2 PRO A 69 26.102 2.819 -0.217 1.00 61.04 H new ATOM 0 HD3 PRO A 69 27.000 2.527 -1.694 1.00 61.04 H new ATOM 680 N ALA A 70 27.027 -0.187 2.031 1.00 51.51 N ATOM 681 CA ALA A 70 26.805 -0.840 3.303 1.00 21.21 C ATOM 682 C ALA A 70 26.070 -2.159 3.092 1.00 42.32 C ATOM 683 O ALA A 70 26.436 -3.170 3.689 1.00 2.55 O ATOM 684 CB ALA A 70 25.987 0.077 4.213 1.00 5.14 C ATOM 0 H ALA A 70 26.574 0.724 1.955 1.00 51.51 H new ATOM 0 HA ALA A 70 27.766 -1.047 3.773 1.00 21.21 H new ATOM 0 HB1 ALA A 70 25.820 -0.416 5.171 1.00 5.14 H new ATOM 0 HB2 ALA A 70 26.530 1.008 4.374 1.00 5.14 H new ATOM 0 HB3 ALA A 70 25.027 0.293 3.744 1.00 5.14 H new ATOM 690 N VAL A 71 25.020 -2.143 2.273 1.00 30.33 N ATOM 691 CA VAL A 71 24.134 -3.278 2.080 1.00 43.31 C ATOM 692 C VAL A 71 24.842 -4.354 1.261 1.00 74.44 C ATOM 693 O VAL A 71 24.800 -5.522 1.663 1.00 3.13 O ATOM 694 CB VAL A 71 22.825 -2.797 1.428 1.00 70.41 C ATOM 695 CG1 VAL A 71 21.849 -3.959 1.172 1.00 45.50 C ATOM 696 CG2 VAL A 71 22.126 -1.774 2.341 1.00 45.11 C ATOM 0 H VAL A 71 24.761 -1.327 1.719 1.00 30.33 H new ATOM 0 HA VAL A 71 23.875 -3.728 3.038 1.00 43.31 H new ATOM 0 HB VAL A 71 23.092 -2.345 0.473 1.00 70.41 H new ATOM 0 HG11 VAL A 71 20.939 -3.575 0.711 1.00 45.50 H new ATOM 0 HG12 VAL A 71 22.315 -4.685 0.506 1.00 45.50 H new ATOM 0 HG13 VAL A 71 21.601 -4.441 2.118 1.00 45.50 H new ATOM 0 HG21 VAL A 71 21.201 -1.439 1.871 1.00 45.11 H new ATOM 0 HG22 VAL A 71 21.898 -2.238 3.301 1.00 45.11 H new ATOM 0 HG23 VAL A 71 22.783 -0.919 2.499 1.00 45.11 H new ATOM 706 N VAL A 72 25.486 -3.991 0.145 1.00 42.50 N ATOM 707 CA VAL A 72 26.183 -4.965 -0.690 1.00 2.41 C ATOM 708 C VAL A 72 27.267 -5.661 0.130 1.00 21.43 C ATOM 709 O VAL A 72 27.311 -6.899 0.144 1.00 23.24 O ATOM 710 CB VAL A 72 26.714 -4.352 -2.005 1.00 73.20 C ATOM 711 CG1 VAL A 72 25.561 -3.778 -2.841 1.00 62.12 C ATOM 712 CG2 VAL A 72 27.771 -3.262 -1.847 1.00 70.14 C ATOM 0 H VAL A 72 25.536 -3.031 -0.196 1.00 42.50 H new ATOM 0 HA VAL A 72 25.466 -5.721 -1.011 1.00 2.41 H new ATOM 0 HB VAL A 72 27.202 -5.190 -2.503 1.00 73.20 H new ATOM 0 HG11 VAL A 72 25.957 -3.351 -3.763 1.00 62.12 H new ATOM 0 HG12 VAL A 72 24.856 -4.573 -3.083 1.00 62.12 H new ATOM 0 HG13 VAL A 72 25.050 -3.001 -2.272 1.00 62.12 H new ATOM 0 HG21 VAL A 72 28.073 -2.903 -2.831 1.00 70.14 H new ATOM 0 HG22 VAL A 72 27.357 -2.435 -1.270 1.00 70.14 H new ATOM 0 HG23 VAL A 72 28.639 -3.669 -1.328 1.00 70.14 H new ATOM 722 N ALA A 73 28.054 -4.873 0.870 1.00 51.24 N ATOM 723 CA ALA A 73 29.130 -5.390 1.696 1.00 74.21 C ATOM 724 C ALA A 73 28.576 -6.301 2.783 1.00 64.30 C ATOM 725 O ALA A 73 29.111 -7.387 3.010 1.00 33.22 O ATOM 726 CB ALA A 73 29.888 -4.233 2.335 1.00 24.11 C ATOM 0 H ALA A 73 27.956 -3.858 0.907 1.00 51.24 H new ATOM 0 HA ALA A 73 29.808 -5.967 1.067 1.00 74.21 H new ATOM 0 HB1 ALA A 73 30.695 -4.625 2.954 1.00 24.11 H new ATOM 0 HB2 ALA A 73 30.305 -3.596 1.555 1.00 24.11 H new ATOM 0 HB3 ALA A 73 29.207 -3.649 2.954 1.00 24.11 H new ATOM 732 N ALA A 74 27.514 -5.869 3.471 1.00 43.21 N ATOM 733 CA ALA A 74 26.939 -6.619 4.574 1.00 41.51 C ATOM 734 C ALA A 74 26.394 -7.962 4.092 1.00 2.54 C ATOM 735 O ALA A 74 26.669 -8.971 4.733 1.00 45.30 O ATOM 736 CB ALA A 74 25.864 -5.799 5.290 1.00 32.24 C ATOM 0 H ALA A 74 27.035 -4.990 3.273 1.00 43.21 H new ATOM 0 HA ALA A 74 27.729 -6.825 5.296 1.00 41.51 H new ATOM 0 HB1 ALA A 74 25.449 -6.382 6.112 1.00 32.24 H new ATOM 0 HB2 ALA A 74 26.306 -4.883 5.682 1.00 32.24 H new ATOM 0 HB3 ALA A 74 25.070 -5.547 4.587 1.00 32.24 H new ATOM 742 N LYS A 75 25.667 -8.009 2.967 1.00 13.41 N ATOM 743 CA LYS A 75 25.198 -9.280 2.408 1.00 24.41 C ATOM 744 C LYS A 75 26.397 -10.170 2.061 1.00 42.33 C ATOM 745 O LYS A 75 26.432 -11.331 2.452 1.00 10.24 O ATOM 746 CB LYS A 75 24.297 -9.043 1.182 1.00 52.34 C ATOM 747 CG LYS A 75 23.667 -10.357 0.672 1.00 74.01 C ATOM 748 CD LYS A 75 22.303 -10.703 1.293 1.00 24.42 C ATOM 749 CE LYS A 75 21.136 -10.564 0.308 1.00 71.21 C ATOM 750 NZ LYS A 75 21.162 -11.585 -0.761 1.00 3.24 N1+ ATOM 0 H LYS A 75 25.393 -7.186 2.431 1.00 13.41 H new ATOM 0 HA LYS A 75 24.595 -9.794 3.156 1.00 24.41 H new ATOM 0 HB2 LYS A 75 23.507 -8.338 1.442 1.00 52.34 H new ATOM 0 HB3 LYS A 75 24.882 -8.586 0.384 1.00 52.34 H new ATOM 0 HG2 LYS A 75 23.552 -10.292 -0.410 1.00 74.01 H new ATOM 0 HG3 LYS A 75 24.359 -11.176 0.870 1.00 74.01 H new ATOM 0 HD2 LYS A 75 22.332 -11.725 1.670 1.00 24.42 H new ATOM 0 HD3 LYS A 75 22.126 -10.053 2.150 1.00 24.42 H new ATOM 0 HE2 LYS A 75 20.195 -10.640 0.854 1.00 71.21 H new ATOM 0 HE3 LYS A 75 21.164 -9.572 -0.143 1.00 71.21 H new ATOM 0 HZ1 LYS A 75 20.716 -11.201 -1.619 1.00 3.24 H new ATOM 0 HZ2 LYS A 75 22.147 -11.844 -0.969 1.00 3.24 H new ATOM 0 HZ3 LYS A 75 20.641 -12.429 -0.448 1.00 3.24 H new ATOM 764 N ALA A 76 27.389 -9.635 1.344 1.00 72.03 N ATOM 765 CA ALA A 76 28.548 -10.422 0.942 1.00 10.41 C ATOM 766 C ALA A 76 29.359 -10.894 2.157 1.00 10.45 C ATOM 767 O ALA A 76 30.056 -11.898 2.078 1.00 33.45 O ATOM 768 CB ALA A 76 29.416 -9.605 -0.021 1.00 50.44 C ATOM 0 H ALA A 76 27.409 -8.664 1.033 1.00 72.03 H new ATOM 0 HA ALA A 76 28.198 -11.318 0.429 1.00 10.41 H new ATOM 0 HB1 ALA A 76 30.282 -10.195 -0.320 1.00 50.44 H new ATOM 0 HB2 ALA A 76 28.833 -9.343 -0.904 1.00 50.44 H new ATOM 0 HB3 ALA A 76 29.752 -8.694 0.475 1.00 50.44 H new ATOM 774 N ALA A 77 29.327 -10.174 3.282 1.00 62.34 N ATOM 775 CA ALA A 77 29.977 -10.609 4.512 1.00 13.42 C ATOM 776 C ALA A 77 29.134 -11.656 5.238 1.00 74.44 C ATOM 777 O ALA A 77 29.675 -12.589 5.827 1.00 11.31 O ATOM 778 CB ALA A 77 30.247 -9.390 5.397 1.00 61.14 C ATOM 0 H ALA A 77 28.850 -9.276 3.361 1.00 62.34 H new ATOM 0 HA ALA A 77 30.928 -11.083 4.269 1.00 13.42 H new ATOM 0 HB1 ALA A 77 30.733 -9.710 6.319 1.00 61.14 H new ATOM 0 HB2 ALA A 77 30.896 -8.693 4.868 1.00 61.14 H new ATOM 0 HB3 ALA A 77 29.304 -8.898 5.636 1.00 61.14 H new ATOM 784 N LEU A 78 27.810 -11.537 5.168 1.00 64.00 N ATOM 785 CA LEU A 78 26.883 -12.520 5.701 1.00 44.50 C ATOM 786 C LEU A 78 27.114 -13.875 5.071 1.00 25.32 C ATOM 787 O LEU A 78 27.222 -14.859 5.797 1.00 63.41 O ATOM 788 CB LEU A 78 25.435 -12.055 5.508 1.00 33.24 C ATOM 789 CG LEU A 78 24.888 -11.472 6.804 1.00 13.53 C ATOM 790 CD1 LEU A 78 23.662 -10.625 6.456 1.00 62.12 C ATOM 791 CD2 LEU A 78 24.599 -12.527 7.860 1.00 22.23 C ATOM 0 H LEU A 78 27.348 -10.739 4.731 1.00 64.00 H new ATOM 0 HA LEU A 78 27.064 -12.619 6.771 1.00 44.50 H new ATOM 0 HB2 LEU A 78 25.389 -11.306 4.717 1.00 33.24 H new ATOM 0 HB3 LEU A 78 24.816 -12.894 5.189 1.00 33.24 H new ATOM 0 HG LEU A 78 25.648 -10.842 7.266 1.00 13.53 H new ATOM 0 HD11 LEU A 78 23.248 -10.193 7.367 1.00 62.12 H new ATOM 0 HD12 LEU A 78 23.954 -9.825 5.775 1.00 62.12 H new ATOM 0 HD13 LEU A 78 22.910 -11.253 5.977 1.00 62.12 H new ATOM 0 HD21 LEU A 78 24.212 -12.046 8.758 1.00 22.23 H new ATOM 0 HD22 LEU A 78 23.860 -13.231 7.478 1.00 22.23 H new ATOM 0 HD23 LEU A 78 25.518 -13.061 8.102 1.00 22.23 H new ATOM 803 N ASP A 79 27.282 -13.928 3.751 1.00 62.41 N ATOM 804 CA ASP A 79 27.479 -15.192 3.038 1.00 5.12 C ATOM 805 C ASP A 79 28.814 -15.842 3.429 1.00 70.11 C ATOM 806 O ASP A 79 29.001 -17.040 3.217 1.00 64.23 O ATOM 807 CB ASP A 79 27.325 -14.967 1.516 1.00 62.14 C ATOM 808 CG ASP A 79 28.541 -15.232 0.619 1.00 12.45 C ATOM 809 OD1 ASP A 79 29.668 -14.766 0.897 1.00 73.33 O ATOM 810 OD2 ASP A 79 28.350 -15.856 -0.451 1.00 64.40 O1- ATOM 0 H ASP A 79 27.286 -13.105 3.149 1.00 62.41 H new ATOM 0 HA ASP A 79 26.707 -15.903 3.333 1.00 5.12 H new ATOM 0 HB2 ASP A 79 26.509 -15.599 1.167 1.00 62.14 H new ATOM 0 HB3 ASP A 79 27.016 -13.933 1.362 1.00 62.14 H new ATOM 815 N ALA A 80 29.705 -15.093 4.091 1.00 74.43 N ATOM 816 CA ALA A 80 30.999 -15.530 4.568 1.00 61.32 C ATOM 817 C ALA A 80 30.972 -15.825 6.072 1.00 72.43 C ATOM 818 O ALA A 80 31.998 -16.271 6.595 1.00 30.02 O ATOM 819 CB ALA A 80 32.038 -14.459 4.217 1.00 42.32 C ATOM 0 H ALA A 80 29.521 -14.115 4.314 1.00 74.43 H new ATOM 0 HA ALA A 80 31.270 -16.466 4.079 1.00 61.32 H new ATOM 0 HB1 ALA A 80 33.020 -14.775 4.571 1.00 42.32 H new ATOM 0 HB2 ALA A 80 32.068 -14.322 3.136 1.00 42.32 H new ATOM 0 HB3 ALA A 80 31.766 -13.518 4.694 1.00 42.32 H new ATOM 825 N VAL A 81 29.854 -15.594 6.780 1.00 70.20 N ATOM 826 CA VAL A 81 29.827 -15.745 8.234 1.00 44.51 C ATOM 827 C VAL A 81 28.496 -16.325 8.748 1.00 21.41 C ATOM 828 O VAL A 81 28.192 -16.255 9.939 1.00 52.33 O ATOM 829 CB VAL A 81 30.174 -14.383 8.867 1.00 23.24 C ATOM 830 CG1 VAL A 81 29.013 -13.442 9.089 1.00 25.32 C ATOM 831 CG2 VAL A 81 31.092 -14.509 10.085 1.00 41.34 C ATOM 0 H VAL A 81 28.967 -15.305 6.368 1.00 70.20 H new ATOM 0 HA VAL A 81 30.574 -16.480 8.535 1.00 44.51 H new ATOM 0 HB VAL A 81 30.750 -13.881 8.089 1.00 23.24 H new ATOM 0 HG11 VAL A 81 29.375 -12.517 9.538 1.00 25.32 H new ATOM 0 HG12 VAL A 81 28.537 -13.219 8.134 1.00 25.32 H new ATOM 0 HG13 VAL A 81 28.288 -13.910 9.755 1.00 25.32 H new ATOM 0 HG21 VAL A 81 31.301 -13.518 10.487 1.00 41.34 H new ATOM 0 HG22 VAL A 81 30.603 -15.114 10.848 1.00 41.34 H new ATOM 0 HG23 VAL A 81 32.027 -14.985 9.788 1.00 41.34 H new ATOM 841 N GLU A 82 27.661 -16.824 7.844 1.00 52.21 N ATOM 842 CA GLU A 82 26.268 -17.155 8.088 1.00 14.44 C ATOM 843 C GLU A 82 26.051 -18.237 9.168 1.00 43.22 C ATOM 844 O GLU A 82 26.986 -18.786 9.754 1.00 43.24 O ATOM 845 CB GLU A 82 25.586 -17.581 6.763 1.00 33.41 C ATOM 846 CG GLU A 82 24.194 -16.940 6.670 1.00 64.03 C ATOM 847 CD GLU A 82 22.987 -17.710 7.223 1.00 71.33 C ATOM 848 OE1 GLU A 82 22.978 -18.961 7.235 1.00 71.30 O1- ATOM 849 OE2 GLU A 82 22.103 -17.026 7.792 1.00 72.42 O ATOM 0 H GLU A 82 27.950 -17.015 6.885 1.00 52.21 H new ATOM 0 HA GLU A 82 25.809 -16.248 8.480 1.00 14.44 H new ATOM 0 HB2 GLU A 82 26.196 -17.274 5.913 1.00 33.41 H new ATOM 0 HB3 GLU A 82 25.501 -18.667 6.719 1.00 33.41 H new ATOM 0 HG2 GLU A 82 24.237 -15.980 7.185 1.00 64.03 H new ATOM 0 HG3 GLU A 82 23.997 -16.729 5.619 1.00 64.03 H new ATOM 856 N GLY A 83 24.795 -18.585 9.424 1.00 31.42 N ATOM 857 CA GLY A 83 24.343 -19.758 10.161 1.00 21.01 C ATOM 858 C GLY A 83 24.169 -19.462 11.638 1.00 44.50 C ATOM 859 O GLY A 83 23.395 -20.108 12.347 1.00 13.42 O ATOM 0 H GLY A 83 24.013 -18.016 9.100 1.00 31.42 H new ATOM 0 HA2 GLY A 83 23.397 -20.106 9.746 1.00 21.01 H new ATOM 0 HA3 GLY A 83 25.063 -20.567 10.035 1.00 21.01 H new ATOM 863 N GLY A 84 24.856 -18.429 12.108 1.00 34.22 N ATOM 864 CA GLY A 84 25.142 -18.242 13.509 1.00 50.12 C ATOM 865 C GLY A 84 26.633 -18.158 13.751 1.00 25.15 C ATOM 866 O GLY A 84 27.006 -18.251 14.928 1.00 12.23 O ATOM 0 H GLY A 84 25.232 -17.692 11.512 1.00 34.22 H new ATOM 0 HA2 GLY A 84 24.660 -17.331 13.864 1.00 50.12 H new ATOM 0 HA3 GLY A 84 24.723 -19.068 14.083 1.00 50.12 H new ATOM 870 N SER A 85 27.486 -17.984 12.724 1.00 25.21 N ATOM 871 CA SER A 85 28.921 -17.928 13.019 1.00 5.15 C ATOM 872 C SER A 85 29.310 -16.600 13.681 1.00 45.32 C ATOM 873 O SER A 85 29.760 -15.666 13.032 1.00 3.31 O ATOM 874 CB SER A 85 29.788 -18.295 11.807 1.00 62.44 C ATOM 875 OG SER A 85 30.106 -19.674 11.864 1.00 70.03 O ATOM 0 H SER A 85 27.226 -17.886 11.743 1.00 25.21 H new ATOM 0 HA SER A 85 29.132 -18.703 13.756 1.00 5.15 H new ATOM 0 HB2 SER A 85 29.256 -18.070 10.883 1.00 62.44 H new ATOM 0 HB3 SER A 85 30.700 -17.699 11.803 1.00 62.44 H new ATOM 0 HG SER A 85 30.658 -19.915 11.091 1.00 70.03 H new ATOM 881 N HIS A 86 29.193 -16.549 15.009 1.00 62.24 N ATOM 882 CA HIS A 86 29.843 -15.631 15.942 1.00 52.52 C ATOM 883 C HIS A 86 29.588 -14.153 15.608 1.00 12.52 C ATOM 884 O HIS A 86 28.633 -13.579 16.138 1.00 70.14 O ATOM 885 CB HIS A 86 31.326 -16.024 16.079 1.00 1.24 C ATOM 886 CG HIS A 86 31.518 -17.518 16.219 1.00 50.14 C ATOM 887 ND1 HIS A 86 31.350 -18.267 17.363 1.00 62.03 N ATOM 888 CD2 HIS A 86 31.729 -18.388 15.181 1.00 32.24 C ATOM 889 CE1 HIS A 86 31.430 -19.563 17.010 1.00 4.51 C ATOM 890 NE2 HIS A 86 31.654 -19.687 15.688 1.00 34.42 N ATOM 0 H HIS A 86 28.588 -17.207 15.500 1.00 62.24 H new ATOM 0 HA HIS A 86 29.390 -15.732 16.928 1.00 52.52 H new ATOM 0 HB2 HIS A 86 31.875 -15.671 15.206 1.00 1.24 H new ATOM 0 HB3 HIS A 86 31.753 -15.523 16.948 1.00 1.24 H new ATOM 0 HD2 HIS A 86 31.920 -18.117 14.153 1.00 32.24 H new ATOM 0 HE1 HIS A 86 31.328 -20.392 17.695 1.00 4.51 H new ATOM 0 HE2 HIS A 86 31.750 -20.556 15.162 1.00 34.42 H new ATOM 898 N ASN A 87 30.364 -13.556 14.699 1.00 72.01 N ATOM 899 CA ASN A 87 30.153 -12.194 14.185 1.00 5.43 C ATOM 900 C ASN A 87 28.854 -12.109 13.391 1.00 52.30 C ATOM 901 O ASN A 87 28.406 -11.007 13.083 1.00 10.51 O ATOM 902 CB ASN A 87 31.300 -11.712 13.273 1.00 42.12 C ATOM 903 CG ASN A 87 32.682 -12.267 13.594 1.00 62.04 C ATOM 904 OD1 ASN A 87 33.117 -12.348 14.739 1.00 22.03 O ATOM 905 ND2 ASN A 87 33.396 -12.738 12.590 1.00 33.12 N ATOM 0 H ASN A 87 31.177 -14.015 14.288 1.00 72.01 H new ATOM 0 HA ASN A 87 30.113 -11.551 15.064 1.00 5.43 H new ATOM 0 HB2 ASN A 87 31.055 -11.974 12.244 1.00 42.12 H new ATOM 0 HB3 ASN A 87 31.346 -10.624 13.323 1.00 42.12 H new ATOM 0 HD21 ASN A 87 34.304 -13.167 12.767 1.00 33.12 H new ATOM 0 HD22 ASN A 87 33.040 -12.674 11.636 1.00 33.12 H new ATOM 912 N TYR A 88 28.222 -13.246 13.100 1.00 14.23 N ATOM 913 CA TYR A 88 26.936 -13.365 12.454 1.00 51.32 C ATOM 914 C TYR A 88 25.932 -12.388 13.029 1.00 1.33 C ATOM 915 O TYR A 88 25.383 -11.596 12.275 1.00 62.03 O ATOM 916 CB TYR A 88 26.424 -14.792 12.593 1.00 10.53 C ATOM 917 CG TYR A 88 25.085 -14.970 11.924 1.00 64.22 C ATOM 918 CD1 TYR A 88 25.019 -14.879 10.526 1.00 41.51 C ATOM 919 CD2 TYR A 88 23.912 -15.171 12.677 1.00 42.50 C ATOM 920 CE1 TYR A 88 23.782 -15.064 9.888 1.00 12.34 C ATOM 921 CE2 TYR A 88 22.681 -15.383 12.031 1.00 14.24 C ATOM 922 CZ TYR A 88 22.622 -15.371 10.622 1.00 31.31 C ATOM 923 OH TYR A 88 21.470 -15.680 9.968 1.00 65.00 O ATOM 0 H TYR A 88 28.626 -14.155 13.326 1.00 14.23 H new ATOM 0 HA TYR A 88 27.061 -13.124 11.398 1.00 51.32 H new ATOM 0 HB2 TYR A 88 27.145 -15.482 12.154 1.00 10.53 H new ATOM 0 HB3 TYR A 88 26.340 -15.048 13.649 1.00 10.53 H new ATOM 0 HD1 TYR A 88 25.907 -14.670 9.948 1.00 41.51 H new ATOM 0 HD2 TYR A 88 23.958 -15.162 13.756 1.00 42.50 H new ATOM 0 HE1 TYR A 88 23.720 -14.969 8.814 1.00 12.34 H new ATOM 0 HE2 TYR A 88 21.786 -15.554 12.611 1.00 14.24 H new ATOM 0 HH TYR A 88 21.665 -15.845 9.022 1.00 65.00 H new ATOM 933 N GLY A 89 25.724 -12.399 14.349 1.00 10.32 N ATOM 934 CA GLY A 89 24.747 -11.519 14.971 1.00 64.10 C ATOM 935 C GLY A 89 25.019 -10.051 14.641 1.00 65.21 C ATOM 936 O GLY A 89 24.077 -9.289 14.416 1.00 63.13 O ATOM 0 H GLY A 89 26.220 -13.007 15.000 1.00 10.32 H new ATOM 0 HA2 GLY A 89 23.747 -11.789 14.633 1.00 64.10 H new ATOM 0 HA3 GLY A 89 24.767 -11.659 16.052 1.00 64.10 H new ATOM 940 N GLU A 90 26.293 -9.655 14.581 1.00 70.43 N ATOM 941 CA GLU A 90 26.668 -8.294 14.246 1.00 21.32 C ATOM 942 C GLU A 90 26.352 -7.989 12.789 1.00 34.35 C ATOM 943 O GLU A 90 25.635 -7.028 12.526 1.00 14.53 O ATOM 944 CB GLU A 90 28.143 -8.010 14.523 1.00 14.52 C ATOM 945 CG GLU A 90 28.419 -7.885 16.019 1.00 31.33 C ATOM 946 CD GLU A 90 29.886 -7.581 16.306 1.00 45.52 C ATOM 947 OE1 GLU A 90 30.571 -6.915 15.489 1.00 74.44 O1- ATOM 948 OE2 GLU A 90 30.363 -8.004 17.383 1.00 11.53 O ATOM 0 H GLU A 90 27.085 -10.272 14.764 1.00 70.43 H new ATOM 0 HA GLU A 90 26.078 -7.642 14.890 1.00 21.32 H new ATOM 0 HB2 GLU A 90 28.753 -8.811 14.105 1.00 14.52 H new ATOM 0 HB3 GLU A 90 28.438 -7.089 14.020 1.00 14.52 H new ATOM 0 HG2 GLU A 90 27.796 -7.094 16.438 1.00 31.33 H new ATOM 0 HG3 GLU A 90 28.136 -8.812 16.518 1.00 31.33 H new ATOM 955 N VAL A 91 26.876 -8.777 11.844 1.00 3.53 N ATOM 956 CA VAL A 91 26.674 -8.498 10.423 1.00 13.14 C ATOM 957 C VAL A 91 25.194 -8.590 10.065 1.00 51.14 C ATOM 958 O VAL A 91 24.719 -7.814 9.250 1.00 14.15 O ATOM 959 CB VAL A 91 27.562 -9.395 9.542 1.00 42.41 C ATOM 960 CG1 VAL A 91 27.200 -10.884 9.567 1.00 14.45 C ATOM 961 CG2 VAL A 91 27.602 -8.886 8.093 1.00 51.10 C ATOM 0 H VAL A 91 27.438 -9.606 12.037 1.00 3.53 H new ATOM 0 HA VAL A 91 26.987 -7.474 10.221 1.00 13.14 H new ATOM 0 HB VAL A 91 28.554 -9.323 9.989 1.00 42.41 H new ATOM 0 HG11 VAL A 91 27.880 -11.435 8.917 1.00 14.45 H new ATOM 0 HG12 VAL A 91 27.286 -11.262 10.586 1.00 14.45 H new ATOM 0 HG13 VAL A 91 26.176 -11.016 9.216 1.00 14.45 H new ATOM 0 HG21 VAL A 91 28.237 -9.540 7.495 1.00 51.10 H new ATOM 0 HG22 VAL A 91 26.593 -8.883 7.680 1.00 51.10 H new ATOM 0 HG23 VAL A 91 28.004 -7.873 8.074 1.00 51.10 H new ATOM 971 N LYS A 92 24.446 -9.488 10.703 1.00 5.11 N ATOM 972 CA LYS A 92 22.998 -9.616 10.585 1.00 30.22 C ATOM 973 C LYS A 92 22.336 -8.308 11.015 1.00 61.44 C ATOM 974 O LYS A 92 21.525 -7.753 10.271 1.00 63.43 O ATOM 975 CB LYS A 92 22.552 -10.863 11.379 1.00 43.54 C ATOM 976 CG LYS A 92 21.036 -11.021 11.545 1.00 45.20 C ATOM 977 CD LYS A 92 20.523 -10.375 12.844 1.00 33.25 C ATOM 978 CE LYS A 92 19.359 -9.420 12.587 1.00 30.21 C ATOM 979 NZ LYS A 92 18.058 -10.104 12.499 1.00 21.03 N1+ ATOM 0 H LYS A 92 24.850 -10.173 11.342 1.00 5.11 H new ATOM 0 HA LYS A 92 22.680 -9.776 9.555 1.00 30.22 H new ATOM 0 HB2 LYS A 92 22.942 -11.750 10.880 1.00 43.54 H new ATOM 0 HB3 LYS A 92 23.008 -10.827 12.368 1.00 43.54 H new ATOM 0 HG2 LYS A 92 20.530 -10.569 10.692 1.00 45.20 H new ATOM 0 HG3 LYS A 92 20.780 -12.081 11.543 1.00 45.20 H new ATOM 0 HD2 LYS A 92 20.206 -11.155 13.536 1.00 33.25 H new ATOM 0 HD3 LYS A 92 21.337 -9.833 13.326 1.00 33.25 H new ATOM 0 HE2 LYS A 92 19.320 -8.681 13.387 1.00 30.21 H new ATOM 0 HE3 LYS A 92 19.541 -8.877 11.659 1.00 30.21 H new ATOM 0 HZ1 LYS A 92 17.319 -9.414 12.257 1.00 21.03 H new ATOM 0 HZ2 LYS A 92 18.101 -10.838 11.764 1.00 21.03 H new ATOM 0 HZ3 LYS A 92 17.834 -10.544 13.415 1.00 21.03 H new ATOM 993 N ALA A 93 22.677 -7.794 12.198 1.00 50.32 N ATOM 994 CA ALA A 93 22.113 -6.546 12.687 1.00 10.51 C ATOM 995 C ALA A 93 22.510 -5.376 11.781 1.00 30.24 C ATOM 996 O ALA A 93 21.689 -4.491 11.536 1.00 23.24 O ATOM 997 CB ALA A 93 22.560 -6.309 14.134 1.00 11.41 C ATOM 0 H ALA A 93 23.345 -8.229 12.834 1.00 50.32 H new ATOM 0 HA ALA A 93 21.025 -6.616 12.668 1.00 10.51 H new ATOM 0 HB1 ALA A 93 22.136 -5.373 14.497 1.00 11.41 H new ATOM 0 HB2 ALA A 93 22.215 -7.131 14.761 1.00 11.41 H new ATOM 0 HB3 ALA A 93 23.648 -6.254 14.174 1.00 11.41 H new ATOM 1003 N ALA A 94 23.754 -5.359 11.293 1.00 11.24 N ATOM 1004 CA ALA A 94 24.285 -4.324 10.418 1.00 25.04 C ATOM 1005 C ALA A 94 23.591 -4.351 9.057 1.00 32.04 C ATOM 1006 O ALA A 94 23.202 -3.297 8.563 1.00 50.13 O ATOM 1007 CB ALA A 94 25.797 -4.514 10.251 1.00 53.41 C ATOM 0 H ALA A 94 24.434 -6.089 11.505 1.00 11.24 H new ATOM 0 HA ALA A 94 24.094 -3.352 10.872 1.00 25.04 H new ATOM 0 HB1 ALA A 94 26.191 -3.737 9.595 1.00 53.41 H new ATOM 0 HB2 ALA A 94 26.282 -4.447 11.225 1.00 53.41 H new ATOM 0 HB3 ALA A 94 25.995 -5.493 9.814 1.00 53.41 H new ATOM 1013 N TYR A 95 23.428 -5.537 8.460 1.00 13.34 N ATOM 1014 CA TYR A 95 22.747 -5.767 7.198 1.00 21.01 C ATOM 1015 C TYR A 95 21.330 -5.221 7.284 1.00 23.34 C ATOM 1016 O TYR A 95 20.966 -4.375 6.469 1.00 51.54 O ATOM 1017 CB TYR A 95 22.773 -7.270 6.892 1.00 21.35 C ATOM 1018 CG TYR A 95 21.810 -7.743 5.828 1.00 44.23 C ATOM 1019 CD1 TYR A 95 22.040 -7.490 4.462 1.00 30.24 C ATOM 1020 CD2 TYR A 95 20.690 -8.489 6.223 1.00 13.11 C ATOM 1021 CE1 TYR A 95 21.136 -7.968 3.496 1.00 51.13 C ATOM 1022 CE2 TYR A 95 19.812 -9.013 5.267 1.00 73.14 C ATOM 1023 CZ TYR A 95 20.037 -8.769 3.898 1.00 51.20 C ATOM 1024 OH TYR A 95 19.200 -9.314 2.972 1.00 24.03 O ATOM 0 H TYR A 95 23.788 -6.399 8.870 1.00 13.34 H new ATOM 0 HA TYR A 95 23.248 -5.247 6.382 1.00 21.01 H new ATOM 0 HB2 TYR A 95 23.784 -7.542 6.587 1.00 21.35 H new ATOM 0 HB3 TYR A 95 22.561 -7.813 7.813 1.00 21.35 H new ATOM 0 HD1 TYR A 95 22.911 -6.929 4.156 1.00 30.24 H new ATOM 0 HD2 TYR A 95 20.504 -8.660 7.273 1.00 13.11 H new ATOM 0 HE1 TYR A 95 21.278 -7.726 2.453 1.00 51.13 H new ATOM 0 HE2 TYR A 95 18.963 -9.604 5.579 1.00 73.14 H new ATOM 0 HH TYR A 95 18.504 -9.833 3.426 1.00 24.03 H new ATOM 1034 N GLU A 96 20.566 -5.634 8.304 1.00 43.44 N ATOM 1035 CA GLU A 96 19.230 -5.102 8.534 1.00 13.11 C ATOM 1036 C GLU A 96 19.276 -3.582 8.636 1.00 24.03 C ATOM 1037 O GLU A 96 18.575 -2.907 7.881 1.00 2.45 O ATOM 1038 CB GLU A 96 18.614 -5.673 9.820 1.00 63.11 C ATOM 1039 CG GLU A 96 17.939 -7.036 9.656 1.00 45.14 C ATOM 1040 CD GLU A 96 16.821 -7.157 10.690 1.00 32.22 C ATOM 1041 OE1 GLU A 96 17.093 -7.546 11.851 1.00 33.11 O1- ATOM 1042 OE2 GLU A 96 15.678 -6.770 10.352 1.00 52.30 O ATOM 0 H GLU A 96 20.858 -6.338 8.982 1.00 43.44 H new ATOM 0 HA GLU A 96 18.610 -5.397 7.687 1.00 13.11 H new ATOM 0 HB2 GLU A 96 19.396 -5.759 10.574 1.00 63.11 H new ATOM 0 HB3 GLU A 96 17.880 -4.963 10.201 1.00 63.11 H new ATOM 0 HG2 GLU A 96 17.535 -7.139 8.649 1.00 45.14 H new ATOM 0 HG3 GLU A 96 18.666 -7.836 9.791 1.00 45.14 H new ATOM 1049 N ALA A 97 20.079 -3.050 9.567 1.00 41.40 N ATOM 1050 CA ALA A 97 20.120 -1.626 9.853 1.00 2.45 C ATOM 1051 C ALA A 97 20.378 -0.839 8.578 1.00 53.32 C ATOM 1052 O ALA A 97 19.615 0.075 8.273 1.00 61.24 O ATOM 1053 CB ALA A 97 21.163 -1.303 10.930 1.00 70.41 C ATOM 0 H ALA A 97 20.716 -3.604 10.139 1.00 41.40 H new ATOM 0 HA ALA A 97 19.148 -1.328 10.247 1.00 2.45 H new ATOM 0 HB1 ALA A 97 21.169 -0.230 11.121 1.00 70.41 H new ATOM 0 HB2 ALA A 97 20.914 -1.834 11.849 1.00 70.41 H new ATOM 0 HB3 ALA A 97 22.149 -1.616 10.587 1.00 70.41 H new ATOM 1059 N ALA A 98 21.416 -1.212 7.831 1.00 61.11 N ATOM 1060 CA ALA A 98 21.803 -0.562 6.596 1.00 31.22 C ATOM 1061 C ALA A 98 20.713 -0.683 5.539 1.00 71.33 C ATOM 1062 O ALA A 98 20.476 0.292 4.830 1.00 33.32 O ATOM 1063 CB ALA A 98 23.110 -1.174 6.085 1.00 14.21 C ATOM 0 H ALA A 98 22.021 -1.994 8.081 1.00 61.11 H new ATOM 0 HA ALA A 98 21.951 0.499 6.796 1.00 31.22 H new ATOM 0 HB1 ALA A 98 23.402 -0.685 5.155 1.00 14.21 H new ATOM 0 HB2 ALA A 98 23.893 -1.034 6.830 1.00 14.21 H new ATOM 0 HB3 ALA A 98 22.967 -2.240 5.905 1.00 14.21 H new ATOM 1069 N PHE A 99 20.051 -1.840 5.428 1.00 51.42 N ATOM 1070 CA PHE A 99 19.020 -2.063 4.424 1.00 50.33 C ATOM 1071 C PHE A 99 17.860 -1.106 4.665 1.00 5.44 C ATOM 1072 O PHE A 99 17.513 -0.325 3.778 1.00 32.43 O ATOM 1073 CB PHE A 99 18.559 -3.524 4.423 1.00 74.24 C ATOM 1074 CG PHE A 99 17.450 -3.795 3.421 1.00 42.21 C ATOM 1075 CD1 PHE A 99 17.769 -4.108 2.086 1.00 52.51 C ATOM 1076 CD2 PHE A 99 16.097 -3.702 3.806 1.00 3.23 C ATOM 1077 CE1 PHE A 99 16.748 -4.346 1.148 1.00 44.22 C ATOM 1078 CE2 PHE A 99 15.077 -3.933 2.865 1.00 1.23 C ATOM 1079 CZ PHE A 99 15.400 -4.264 1.539 1.00 62.10 C ATOM 0 H PHE A 99 20.219 -2.643 6.034 1.00 51.42 H new ATOM 0 HA PHE A 99 19.434 -1.862 3.436 1.00 50.33 H new ATOM 0 HB2 PHE A 99 19.410 -4.168 4.198 1.00 74.24 H new ATOM 0 HB3 PHE A 99 18.212 -3.791 5.421 1.00 74.24 H new ATOM 0 HD1 PHE A 99 18.803 -4.166 1.780 1.00 52.51 H new ATOM 0 HD2 PHE A 99 15.843 -3.453 4.826 1.00 3.23 H new ATOM 0 HE1 PHE A 99 17.000 -4.592 0.127 1.00 44.22 H new ATOM 0 HE2 PHE A 99 14.042 -3.856 3.163 1.00 1.23 H new ATOM 0 HZ PHE A 99 14.615 -4.455 0.822 1.00 62.10 H new ATOM 1089 N ASN A 100 17.277 -1.137 5.869 1.00 32.23 N ATOM 1090 CA ASN A 100 16.154 -0.277 6.203 1.00 30.01 C ATOM 1091 C ASN A 100 16.581 1.175 6.068 1.00 11.55 C ATOM 1092 O ASN A 100 15.814 1.985 5.546 1.00 61.04 O ATOM 1093 CB ASN A 100 15.659 -0.482 7.639 1.00 10.35 C ATOM 1094 CG ASN A 100 15.543 -1.919 8.106 1.00 51.12 C ATOM 1095 OD1 ASN A 100 14.927 -2.766 7.462 1.00 13.11 O ATOM 1096 ND2 ASN A 100 16.145 -2.211 9.240 1.00 54.31 N ATOM 0 H ASN A 100 17.572 -1.754 6.626 1.00 32.23 H new ATOM 0 HA ASN A 100 15.345 -0.532 5.518 1.00 30.01 H new ATOM 0 HB2 ASN A 100 16.335 0.044 8.313 1.00 10.35 H new ATOM 0 HB3 ASN A 100 14.681 -0.010 7.735 1.00 10.35 H new ATOM 0 HD21 ASN A 100 16.108 -3.162 9.607 1.00 54.31 H new ATOM 0 HD22 ASN A 100 16.648 -1.486 9.752 1.00 54.31 H new ATOM 1103 N ASN A 101 17.794 1.487 6.548 1.00 52.53 N ATOM 1104 CA ASN A 101 18.358 2.823 6.526 1.00 25.41 C ATOM 1105 C ASN A 101 18.337 3.358 5.099 1.00 34.25 C ATOM 1106 O ASN A 101 17.809 4.443 4.860 1.00 44.24 O ATOM 1107 CB ASN A 101 19.794 2.853 7.074 1.00 22.12 C ATOM 1108 CG ASN A 101 20.583 4.054 6.554 1.00 21.43 C ATOM 1109 OD1 ASN A 101 20.364 5.196 6.942 1.00 34.31 O ATOM 1110 ND2 ASN A 101 21.466 3.814 5.597 1.00 41.13 N ATOM 0 H ASN A 101 18.414 0.795 6.969 1.00 52.53 H new ATOM 0 HA ASN A 101 17.749 3.454 7.173 1.00 25.41 H new ATOM 0 HB2 ASN A 101 19.765 2.883 8.163 1.00 22.12 H new ATOM 0 HB3 ASN A 101 20.308 1.933 6.794 1.00 22.12 H new ATOM 0 HD21 ASN A 101 21.977 4.586 5.170 1.00 41.13 H new ATOM 0 HD22 ASN A 101 21.635 2.857 5.287 1.00 41.13 H new ATOM 1117 N ALA A 102 18.945 2.602 4.182 1.00 43.14 N ATOM 1118 CA ALA A 102 19.155 2.989 2.801 1.00 12.43 C ATOM 1119 C ALA A 102 17.800 3.155 2.132 1.00 32.42 C ATOM 1120 O ALA A 102 17.522 4.214 1.583 1.00 65.23 O ATOM 1121 CB ALA A 102 20.024 1.945 2.089 1.00 44.32 C ATOM 0 H ALA A 102 19.314 1.675 4.396 1.00 43.14 H new ATOM 0 HA ALA A 102 19.687 3.939 2.746 1.00 12.43 H new ATOM 0 HB1 ALA A 102 20.176 2.244 1.052 1.00 44.32 H new ATOM 0 HB2 ALA A 102 20.989 1.871 2.591 1.00 44.32 H new ATOM 0 HB3 ALA A 102 19.525 0.976 2.117 1.00 44.32 H new ATOM 1127 N PHE A 103 16.933 2.143 2.225 1.00 54.21 N ATOM 1128 CA PHE A 103 15.615 2.147 1.599 1.00 24.23 C ATOM 1129 C PHE A 103 14.791 3.340 2.095 1.00 2.25 C ATOM 1130 O PHE A 103 14.138 4.028 1.304 1.00 13.35 O ATOM 1131 CB PHE A 103 14.947 0.780 1.850 1.00 52.21 C ATOM 1132 CG PHE A 103 13.989 0.302 0.771 1.00 45.21 C ATOM 1133 CD1 PHE A 103 12.891 1.088 0.370 1.00 23.43 C ATOM 1134 CD2 PHE A 103 14.192 -0.955 0.168 1.00 45.43 C ATOM 1135 CE1 PHE A 103 12.018 0.630 -0.633 1.00 31.13 C ATOM 1136 CE2 PHE A 103 13.318 -1.412 -0.836 1.00 11.35 C ATOM 1137 CZ PHE A 103 12.239 -0.612 -1.251 1.00 21.45 C ATOM 0 H PHE A 103 17.133 1.288 2.745 1.00 54.21 H new ATOM 0 HA PHE A 103 15.695 2.278 0.520 1.00 24.23 H new ATOM 0 HB2 PHE A 103 15.730 0.031 1.971 1.00 52.21 H new ATOM 0 HB3 PHE A 103 14.405 0.830 2.794 1.00 52.21 H new ATOM 0 HD1 PHE A 103 12.719 2.047 0.835 1.00 23.43 H new ATOM 0 HD2 PHE A 103 15.023 -1.571 0.478 1.00 45.43 H new ATOM 0 HE1 PHE A 103 11.174 1.236 -0.929 1.00 31.13 H new ATOM 0 HE2 PHE A 103 13.477 -2.380 -1.289 1.00 11.35 H new ATOM 0 HZ PHE A 103 11.584 -0.950 -2.040 1.00 21.45 H new ATOM 1147 N ASN A 104 14.815 3.624 3.403 1.00 44.54 N ATOM 1148 CA ASN A 104 14.210 4.845 3.928 1.00 3.23 C ATOM 1149 C ASN A 104 14.833 6.073 3.280 1.00 65.10 C ATOM 1150 O ASN A 104 14.109 6.912 2.762 1.00 25.21 O ATOM 1151 CB ASN A 104 14.260 4.960 5.456 1.00 14.24 C ATOM 1152 CG ASN A 104 13.234 6.014 5.862 1.00 12.25 C ATOM 1153 OD1 ASN A 104 12.074 5.674 6.062 1.00 14.55 O ATOM 1154 ND2 ASN A 104 13.595 7.285 5.934 1.00 53.21 N ATOM 0 H ASN A 104 15.245 3.027 4.110 1.00 44.54 H new ATOM 0 HA ASN A 104 13.153 4.788 3.667 1.00 3.23 H new ATOM 0 HB2 ASN A 104 14.032 4.001 5.922 1.00 14.24 H new ATOM 0 HB3 ASN A 104 15.258 5.246 5.788 1.00 14.24 H new ATOM 0 HD21 ASN A 104 12.903 8.000 6.159 1.00 53.21 H new ATOM 0 HD22 ASN A 104 14.565 7.550 5.764 1.00 53.21 H new ATOM 1161 N ALA A 105 16.161 6.178 3.270 1.00 41.30 N ATOM 1162 CA ALA A 105 16.861 7.366 2.815 1.00 52.33 C ATOM 1163 C ALA A 105 16.564 7.676 1.349 1.00 23.23 C ATOM 1164 O ALA A 105 16.358 8.844 1.012 1.00 10.34 O ATOM 1165 CB ALA A 105 18.365 7.184 3.029 1.00 41.50 C ATOM 0 H ALA A 105 16.782 5.431 3.581 1.00 41.30 H new ATOM 0 HA ALA A 105 16.507 8.215 3.400 1.00 52.33 H new ATOM 0 HB1 ALA A 105 18.892 8.075 2.688 1.00 41.50 H new ATOM 0 HB2 ALA A 105 18.565 7.028 4.089 1.00 41.50 H new ATOM 0 HB3 ALA A 105 18.711 6.319 2.463 1.00 41.50 H new ATOM 1171 N VAL A 106 16.577 6.679 0.461 1.00 51.34 N ATOM 1172 CA VAL A 106 16.234 6.905 -0.936 1.00 61.01 C ATOM 1173 C VAL A 106 14.759 7.300 -1.038 1.00 51.21 C ATOM 1174 O VAL A 106 14.464 8.323 -1.668 1.00 21.43 O ATOM 1175 CB VAL A 106 16.669 5.734 -1.849 1.00 3.14 C ATOM 1176 CG1 VAL A 106 16.245 4.329 -1.413 1.00 2.45 C ATOM 1177 CG2 VAL A 106 16.214 5.993 -3.291 1.00 12.42 C ATOM 0 H VAL A 106 16.820 5.715 0.687 1.00 51.34 H new ATOM 0 HA VAL A 106 16.809 7.746 -1.325 1.00 61.01 H new ATOM 0 HB VAL A 106 17.756 5.724 -1.766 1.00 3.14 H new ATOM 0 HG11 VAL A 106 16.610 3.598 -2.135 1.00 2.45 H new ATOM 0 HG12 VAL A 106 16.665 4.110 -0.431 1.00 2.45 H new ATOM 0 HG13 VAL A 106 15.157 4.276 -1.362 1.00 2.45 H new ATOM 0 HG21 VAL A 106 16.525 5.163 -3.925 1.00 12.42 H new ATOM 0 HG22 VAL A 106 15.128 6.084 -3.319 1.00 12.42 H new ATOM 0 HG23 VAL A 106 16.665 6.916 -3.655 1.00 12.42 H new ATOM 1187 N ARG A 107 13.842 6.550 -0.399 1.00 70.12 N ATOM 1188 CA ARG A 107 12.410 6.821 -0.570 1.00 13.54 C ATOM 1189 C ARG A 107 12.096 8.248 -0.102 1.00 12.51 C ATOM 1190 O ARG A 107 11.468 9.004 -0.840 1.00 1.32 O ATOM 1191 CB ARG A 107 11.526 5.705 0.046 1.00 62.03 C ATOM 1192 CG ARG A 107 11.014 5.934 1.476 1.00 73.12 C ATOM 1193 CD ARG A 107 10.330 4.719 2.117 1.00 33.15 C ATOM 1194 NE ARG A 107 11.291 3.687 2.513 1.00 70.43 N ATOM 1195 CZ ARG A 107 11.046 2.663 3.345 1.00 54.21 C ATOM 1196 NH1 ARG A 107 9.854 2.492 3.908 1.00 32.23 N1+ ATOM 1197 NH2 ARG A 107 12.021 1.799 3.587 1.00 45.21 N ATOM 0 H ARG A 107 14.062 5.773 0.224 1.00 70.12 H new ATOM 0 HA ARG A 107 12.150 6.787 -1.628 1.00 13.54 H new ATOM 0 HB2 ARG A 107 10.663 5.558 -0.604 1.00 62.03 H new ATOM 0 HB3 ARG A 107 12.096 4.776 0.034 1.00 62.03 H new ATOM 0 HG2 ARG A 107 11.853 6.234 2.104 1.00 73.12 H new ATOM 0 HG3 ARG A 107 10.310 6.766 1.466 1.00 73.12 H new ATOM 0 HD2 ARG A 107 9.765 5.042 2.992 1.00 33.15 H new ATOM 0 HD3 ARG A 107 9.613 4.295 1.414 1.00 33.15 H new ATOM 0 HE ARG A 107 12.231 3.753 2.121 1.00 70.43 H new ATOM 0 HH11 ARG A 107 9.098 3.148 3.711 1.00 32.23 H new ATOM 0 HH12 ARG A 107 9.695 1.705 4.537 1.00 32.23 H new ATOM 0 HH21 ARG A 107 12.932 1.921 3.145 1.00 45.21 H new ATOM 0 HH22 ARG A 107 11.861 1.012 4.216 1.00 45.21 H new ATOM 1211 N ASN A 108 12.634 8.630 1.058 1.00 10.15 N ATOM 1212 CA ASN A 108 12.592 9.946 1.690 1.00 62.42 C ATOM 1213 C ASN A 108 13.071 11.017 0.722 1.00 2.23 C ATOM 1214 O ASN A 108 12.358 11.986 0.474 1.00 74.32 O ATOM 1215 CB ASN A 108 13.480 9.887 2.951 1.00 71.22 C ATOM 1216 CG ASN A 108 13.888 11.209 3.592 1.00 11.44 C ATOM 1217 OD1 ASN A 108 13.254 12.253 3.460 1.00 33.31 O ATOM 1218 ND2 ASN A 108 14.994 11.204 4.319 1.00 10.23 N ATOM 0 H ASN A 108 13.156 7.965 1.628 1.00 10.15 H new ATOM 0 HA ASN A 108 11.571 10.207 1.970 1.00 62.42 H new ATOM 0 HB2 ASN A 108 12.956 9.297 3.703 1.00 71.22 H new ATOM 0 HB3 ASN A 108 14.389 9.343 2.696 1.00 71.22 H new ATOM 0 HD21 ASN A 108 15.315 12.063 4.765 1.00 10.23 H new ATOM 0 HD22 ASN A 108 15.525 10.341 4.433 1.00 10.23 H new ATOM 1225 N LYS A 109 14.278 10.879 0.163 1.00 13.31 N ATOM 1226 CA LYS A 109 14.829 11.918 -0.706 1.00 5.55 C ATOM 1227 C LYS A 109 13.944 12.134 -1.938 1.00 74.14 C ATOM 1228 O LYS A 109 13.758 13.275 -2.382 1.00 32.24 O ATOM 1229 CB LYS A 109 16.272 11.542 -1.074 1.00 1.51 C ATOM 1230 CG LYS A 109 17.113 12.764 -1.463 1.00 11.42 C ATOM 1231 CD LYS A 109 18.565 12.338 -1.732 1.00 13.12 C ATOM 1232 CE LYS A 109 19.572 13.474 -1.529 1.00 22.31 C ATOM 1233 NZ LYS A 109 19.815 13.751 -0.093 1.00 44.22 N1+ ATOM 0 H LYS A 109 14.883 10.069 0.296 1.00 13.31 H new ATOM 0 HA LYS A 109 14.846 12.872 -0.179 1.00 5.55 H new ATOM 0 HB2 LYS A 109 16.740 11.036 -0.229 1.00 1.51 H new ATOM 0 HB3 LYS A 109 16.260 10.834 -1.902 1.00 1.51 H new ATOM 0 HG2 LYS A 109 16.693 13.237 -2.351 1.00 11.42 H new ATOM 0 HG3 LYS A 109 17.085 13.505 -0.664 1.00 11.42 H new ATOM 0 HD2 LYS A 109 18.823 11.510 -1.072 1.00 13.12 H new ATOM 0 HD3 LYS A 109 18.645 11.968 -2.754 1.00 13.12 H new ATOM 0 HE2 LYS A 109 20.514 13.214 -2.013 1.00 22.31 H new ATOM 0 HE3 LYS A 109 19.203 14.377 -2.015 1.00 22.31 H new ATOM 0 HZ1 LYS A 109 20.502 14.526 -0.000 1.00 44.22 H new ATOM 0 HZ2 LYS A 109 18.922 14.024 0.364 1.00 44.22 H new ATOM 0 HZ3 LYS A 109 20.192 12.897 0.366 1.00 44.22 H new ATOM 1247 N TYR A 110 13.414 11.053 -2.514 1.00 62.32 N ATOM 1248 CA TYR A 110 12.490 11.159 -3.634 1.00 23.15 C ATOM 1249 C TYR A 110 11.199 11.854 -3.233 1.00 45.31 C ATOM 1250 O TYR A 110 10.915 12.897 -3.814 1.00 61.20 O ATOM 1251 CB TYR A 110 12.263 9.811 -4.308 1.00 72.42 C ATOM 1252 CG TYR A 110 13.287 9.606 -5.403 1.00 13.24 C ATOM 1253 CD1 TYR A 110 13.121 10.268 -6.634 1.00 3.55 C ATOM 1254 CD2 TYR A 110 14.422 8.811 -5.181 1.00 22.12 C ATOM 1255 CE1 TYR A 110 14.040 10.066 -7.678 1.00 22.04 C ATOM 1256 CE2 TYR A 110 15.353 8.619 -6.215 1.00 24.14 C ATOM 1257 CZ TYR A 110 15.139 9.202 -7.484 1.00 10.45 C ATOM 1258 OH TYR A 110 15.983 8.936 -8.514 1.00 52.22 O ATOM 0 H TYR A 110 13.612 10.096 -2.220 1.00 62.32 H new ATOM 0 HA TYR A 110 12.953 11.796 -4.387 1.00 23.15 H new ATOM 0 HB2 TYR A 110 12.338 9.010 -3.573 1.00 72.42 H new ATOM 0 HB3 TYR A 110 11.257 9.768 -4.726 1.00 72.42 H new ATOM 0 HD1 TYR A 110 12.283 10.934 -6.777 1.00 3.55 H new ATOM 0 HD2 TYR A 110 14.579 8.348 -4.218 1.00 22.12 H new ATOM 0 HE1 TYR A 110 13.906 10.569 -8.624 1.00 22.04 H new ATOM 0 HE2 TYR A 110 16.236 8.023 -6.039 1.00 24.14 H new ATOM 0 HH TYR A 110 15.585 8.255 -9.096 1.00 52.22 H new ATOM 1268 N VAL A 111 10.451 11.362 -2.242 1.00 22.14 N ATOM 1269 CA VAL A 111 9.166 11.964 -1.881 1.00 12.52 C ATOM 1270 C VAL A 111 9.323 13.436 -1.490 1.00 4.45 C ATOM 1271 O VAL A 111 8.510 14.276 -1.883 1.00 51.52 O ATOM 1272 CB VAL A 111 8.453 11.110 -0.821 1.00 53.23 C ATOM 1273 CG1 VAL A 111 9.183 11.027 0.519 1.00 30.22 C ATOM 1274 CG2 VAL A 111 7.031 11.601 -0.560 1.00 53.24 C ATOM 0 H VAL A 111 10.712 10.553 -1.678 1.00 22.14 H new ATOM 0 HA VAL A 111 8.518 11.971 -2.758 1.00 12.52 H new ATOM 0 HB VAL A 111 8.440 10.111 -1.256 1.00 53.23 H new ATOM 0 HG11 VAL A 111 8.610 10.405 1.207 1.00 30.22 H new ATOM 0 HG12 VAL A 111 10.170 10.589 0.369 1.00 30.22 H new ATOM 0 HG13 VAL A 111 9.290 12.028 0.937 1.00 30.22 H new ATOM 0 HG21 VAL A 111 6.561 10.971 0.195 1.00 53.24 H new ATOM 0 HG22 VAL A 111 7.061 12.631 -0.205 1.00 53.24 H new ATOM 0 HG23 VAL A 111 6.454 11.552 -1.483 1.00 53.24 H new ATOM 1284 N GLN A 112 10.413 13.771 -0.795 1.00 61.34 N ATOM 1285 CA GLN A 112 10.775 15.144 -0.479 1.00 73.33 C ATOM 1286 C GLN A 112 10.904 15.973 -1.754 1.00 45.53 C ATOM 1287 O GLN A 112 10.265 17.023 -1.849 1.00 13.52 O ATOM 1288 CB GLN A 112 12.070 15.169 0.349 1.00 33.32 C ATOM 1289 CG GLN A 112 11.825 14.736 1.802 1.00 13.34 C ATOM 1290 CD GLN A 112 11.156 15.848 2.590 1.00 31.22 C ATOM 1291 OE1 GLN A 112 9.939 15.940 2.647 1.00 43.11 O ATOM 1292 NE2 GLN A 112 11.936 16.747 3.170 1.00 34.22 N ATOM 0 H GLN A 112 11.074 13.083 -0.434 1.00 61.34 H new ATOM 0 HA GLN A 112 9.983 15.593 0.121 1.00 73.33 H new ATOM 0 HB2 GLN A 112 12.807 14.508 -0.108 1.00 33.32 H new ATOM 0 HB3 GLN A 112 12.491 16.174 0.335 1.00 33.32 H new ATOM 0 HG2 GLN A 112 11.199 13.844 1.820 1.00 13.34 H new ATOM 0 HG3 GLN A 112 12.772 14.470 2.272 1.00 13.34 H new ATOM 0 HE21 GLN A 112 12.950 16.655 3.113 1.00 34.22 H new ATOM 0 HE22 GLN A 112 11.523 17.531 3.674 1.00 34.22 H new ATOM 1301 N ARG A 113 11.708 15.525 -2.734 1.00 50.41 N ATOM 1302 CA ARG A 113 11.774 16.227 -4.022 1.00 73.44 C ATOM 1303 C ARG A 113 10.387 16.328 -4.652 1.00 74.22 C ATOM 1304 O ARG A 113 9.977 17.426 -5.001 1.00 21.34 O ATOM 1305 CB ARG A 113 12.762 15.559 -4.993 1.00 30.31 C ATOM 1306 CG ARG A 113 14.218 15.824 -4.575 1.00 61.13 C ATOM 1307 CD ARG A 113 15.224 15.058 -5.443 1.00 53.21 C ATOM 1308 NE ARG A 113 15.305 13.625 -5.099 1.00 42.20 N ATOM 1309 CZ ARG A 113 16.188 12.764 -5.634 1.00 62.44 C ATOM 1310 NH1 ARG A 113 17.068 13.170 -6.543 1.00 50.21 N1+ ATOM 1311 NH2 ARG A 113 16.223 11.492 -5.263 1.00 63.23 N ATOM 0 H ARG A 113 12.306 14.702 -2.661 1.00 50.41 H new ATOM 0 HA ARG A 113 12.144 17.233 -3.824 1.00 73.44 H new ATOM 0 HB2 ARG A 113 12.579 14.485 -5.021 1.00 30.31 H new ATOM 0 HB3 ARG A 113 12.596 15.937 -6.002 1.00 30.31 H new ATOM 0 HG2 ARG A 113 14.424 16.892 -4.642 1.00 61.13 H new ATOM 0 HG3 ARG A 113 14.351 15.539 -3.531 1.00 61.13 H new ATOM 0 HD2 ARG A 113 14.943 15.160 -6.491 1.00 53.21 H new ATOM 0 HD3 ARG A 113 16.210 15.509 -5.332 1.00 53.21 H new ATOM 0 HE ARG A 113 14.647 13.264 -4.409 1.00 42.20 H new ATOM 0 HH11 ARG A 113 17.079 14.145 -6.843 1.00 50.21 H new ATOM 0 HH12 ARG A 113 17.733 12.507 -6.941 1.00 50.21 H new ATOM 0 HH21 ARG A 113 15.571 11.148 -4.558 1.00 63.23 H new ATOM 0 HH22 ARG A 113 16.902 10.857 -5.683 1.00 63.23 H new ATOM 1325 N PHE A 114 9.677 15.206 -4.792 1.00 54.41 N ATOM 1326 CA PHE A 114 8.393 15.123 -5.470 1.00 3.51 C ATOM 1327 C PHE A 114 7.421 16.152 -4.907 1.00 23.11 C ATOM 1328 O PHE A 114 6.945 17.001 -5.658 1.00 73.21 O ATOM 1329 CB PHE A 114 7.828 13.698 -5.377 1.00 11.35 C ATOM 1330 CG PHE A 114 6.398 13.550 -5.871 1.00 10.12 C ATOM 1331 CD1 PHE A 114 6.045 14.006 -7.155 1.00 22.04 C ATOM 1332 CD2 PHE A 114 5.408 12.984 -5.042 1.00 13.41 C ATOM 1333 CE1 PHE A 114 4.723 13.883 -7.614 1.00 54.34 C ATOM 1334 CE2 PHE A 114 4.082 12.871 -5.503 1.00 43.20 C ATOM 1335 CZ PHE A 114 3.737 13.326 -6.784 1.00 5.52 C ATOM 0 H PHE A 114 9.993 14.309 -4.425 1.00 54.41 H new ATOM 0 HA PHE A 114 8.538 15.353 -6.526 1.00 3.51 H new ATOM 0 HB2 PHE A 114 8.468 13.029 -5.952 1.00 11.35 H new ATOM 0 HB3 PHE A 114 7.876 13.370 -4.339 1.00 11.35 H new ATOM 0 HD1 PHE A 114 6.795 14.453 -7.791 1.00 22.04 H new ATOM 0 HD2 PHE A 114 5.667 12.637 -4.053 1.00 13.41 H new ATOM 0 HE1 PHE A 114 4.464 14.218 -8.608 1.00 54.34 H new ATOM 0 HE2 PHE A 114 3.327 12.432 -4.867 1.00 43.20 H new ATOM 0 HZ PHE A 114 2.717 13.248 -7.131 1.00 5.52 H new ATOM 1345 N GLN A 115 7.139 16.113 -3.603 1.00 34.02 N ATOM 1346 CA GLN A 115 6.219 17.068 -3.009 1.00 22.02 C ATOM 1347 C GLN A 115 6.739 18.487 -3.170 1.00 25.42 C ATOM 1348 O GLN A 115 5.974 19.343 -3.608 1.00 41.20 O ATOM 1349 CB GLN A 115 5.920 16.747 -1.538 1.00 52.33 C ATOM 1350 CG GLN A 115 4.867 15.639 -1.442 1.00 33.45 C ATOM 1351 CD GLN A 115 4.168 15.642 -0.087 1.00 70.01 C ATOM 1352 OE1 GLN A 115 3.139 16.297 0.075 1.00 65.13 O ATOM 1353 NE2 GLN A 115 4.685 14.930 0.898 1.00 64.14 N ATOM 0 H GLN A 115 7.533 15.436 -2.949 1.00 34.02 H new ATOM 0 HA GLN A 115 5.274 16.987 -3.546 1.00 22.02 H new ATOM 0 HB2 GLN A 115 6.834 16.435 -1.033 1.00 52.33 H new ATOM 0 HB3 GLN A 115 5.564 17.642 -1.028 1.00 52.33 H new ATOM 0 HG2 GLN A 115 4.128 15.769 -2.233 1.00 33.45 H new ATOM 0 HG3 GLN A 115 5.341 14.671 -1.605 1.00 33.45 H new ATOM 0 HE21 GLN A 115 5.539 14.393 0.746 1.00 64.14 H new ATOM 0 HE22 GLN A 115 4.231 14.917 1.811 1.00 64.14 H new