USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=6 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 112 GLN : amide:sc= -0.472 X(o=-0.39,f=-0.32) USER MOD Set 1.2: A 115 GLN : amide:sc= 0.0833 X(o=-0.39,f=-0.32) USER MOD Set 2.1: A 88 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 92 LYS NZ :NH3+ -162:sc= -0.0181 (180deg=-0.202) USER MOD Single : A 51 ASN : amide:sc= -0.455 X(o=-0.45,f=-0.046) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0.739 K(o=0.74,f=0) USER MOD Single : A 57 HIS : no HD1:sc= 0.0414 K(o=0.049,f=-6.6!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc=-0.00325 X(o=-0.0032,f=-0.16) USER MOD Single : A 87 ASN : amide:sc=-0.00191 X(o=-0.0019,f=0) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= -0.0456 X(o=-0.046,f=0) USER MOD Single : A 101 ASN : amide:sc= -0.0187 X(o=-0.019,f=0) USER MOD Single : A 104 ASN : amide:sc= -0.0912 X(o=-0.091,f=-0.004) USER MOD Single : A 108 ASN : amide:sc=-0.00535 X(o=-0.0054,f=0) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 2.178 10.448 -1.711 1.00 1.24 N ATOM 394 CA VAL A 50 3.527 9.934 -1.645 1.00 41.34 C ATOM 395 C VAL A 50 3.526 8.462 -2.067 1.00 5.33 C ATOM 396 O VAL A 50 4.263 8.083 -2.980 1.00 61.44 O ATOM 397 CB VAL A 50 4.061 10.223 -0.227 1.00 2.24 C ATOM 398 CG1 VAL A 50 5.309 9.407 0.082 1.00 24.22 C ATOM 399 CG2 VAL A 50 4.390 11.722 -0.099 1.00 52.32 C ATOM 0 HA VAL A 50 4.211 10.420 -2.341 1.00 41.34 H new ATOM 0 HB VAL A 50 3.287 9.941 0.487 1.00 2.24 H new ATOM 0 HG11 VAL A 50 5.655 9.638 1.089 1.00 24.22 H new ATOM 0 HG12 VAL A 50 5.075 8.345 0.014 1.00 24.22 H new ATOM 0 HG13 VAL A 50 6.092 9.653 -0.636 1.00 24.22 H new ATOM 0 HG21 VAL A 50 4.767 11.927 0.903 1.00 52.32 H new ATOM 0 HG22 VAL A 50 5.147 11.992 -0.835 1.00 52.32 H new ATOM 0 HG23 VAL A 50 3.488 12.309 -0.274 1.00 52.32 H new ATOM 409 N ASN A 51 2.679 7.654 -1.427 1.00 63.24 N ATOM 410 CA ASN A 51 2.596 6.222 -1.669 1.00 74.24 C ATOM 411 C ASN A 51 2.372 5.908 -3.146 1.00 11.21 C ATOM 412 O ASN A 51 2.877 4.888 -3.596 1.00 71.43 O ATOM 413 CB ASN A 51 1.482 5.604 -0.796 1.00 52.23 C ATOM 414 CG ASN A 51 0.917 4.300 -1.360 1.00 14.14 C ATOM 415 OD1 ASN A 51 1.282 3.217 -0.914 1.00 32.21 O ATOM 416 ND2 ASN A 51 -0.023 4.392 -2.294 1.00 62.42 N ATOM 0 H ASN A 51 2.025 7.985 -0.718 1.00 63.24 H new ATOM 0 HA ASN A 51 3.551 5.776 -1.391 1.00 74.24 H new ATOM 0 HB2 ASN A 51 1.876 5.418 0.203 1.00 52.23 H new ATOM 0 HB3 ASN A 51 0.672 6.326 -0.690 1.00 52.23 H new ATOM 0 HD21 ASN A 51 -0.463 3.548 -2.660 1.00 62.42 H new ATOM 0 HD22 ASN A 51 -0.305 5.307 -2.645 1.00 62.42 H new ATOM 423 N GLU A 52 1.644 6.752 -3.886 1.00 65.30 N ATOM 424 CA GLU A 52 1.400 6.578 -5.299 1.00 25.34 C ATOM 425 C GLU A 52 2.728 6.398 -6.026 1.00 41.34 C ATOM 426 O GLU A 52 3.005 5.306 -6.534 1.00 31.45 O ATOM 427 CB GLU A 52 0.618 7.804 -5.776 1.00 12.13 C ATOM 428 CG GLU A 52 -0.147 7.587 -7.068 1.00 65.02 C ATOM 429 CD GLU A 52 0.770 7.453 -8.295 1.00 10.42 C ATOM 430 OE1 GLU A 52 1.208 8.503 -8.820 1.00 63.01 O ATOM 431 OE2 GLU A 52 1.049 6.298 -8.687 1.00 53.43 O1- ATOM 0 H GLU A 52 1.205 7.588 -3.500 1.00 65.30 H new ATOM 0 HA GLU A 52 0.812 5.685 -5.510 1.00 25.34 H new ATOM 0 HB2 GLU A 52 -0.084 8.100 -4.996 1.00 12.13 H new ATOM 0 HB3 GLU A 52 1.312 8.634 -5.912 1.00 12.13 H new ATOM 0 HG2 GLU A 52 -0.756 6.687 -6.976 1.00 65.02 H new ATOM 0 HG3 GLU A 52 -0.832 8.421 -7.223 1.00 65.02 H new ATOM 438 N TYR A 53 3.568 7.441 -6.019 1.00 25.01 N ATOM 439 CA TYR A 53 4.788 7.420 -6.808 1.00 65.22 C ATOM 440 C TYR A 53 5.644 6.295 -6.268 1.00 32.05 C ATOM 441 O TYR A 53 6.250 5.553 -7.039 1.00 4.41 O ATOM 442 CB TYR A 53 5.607 8.705 -6.649 1.00 45.54 C ATOM 443 CG TYR A 53 4.822 9.909 -6.219 1.00 33.14 C ATOM 444 CD1 TYR A 53 3.806 10.424 -7.041 1.00 52.10 C ATOM 445 CD2 TYR A 53 5.077 10.450 -4.949 1.00 33.45 C ATOM 446 CE1 TYR A 53 3.056 11.529 -6.620 1.00 55.53 C ATOM 447 CE2 TYR A 53 4.377 11.611 -4.555 1.00 52.50 C ATOM 448 CZ TYR A 53 3.364 12.147 -5.389 1.00 54.41 C ATOM 449 OH TYR A 53 2.703 13.280 -5.024 1.00 42.54 O ATOM 0 H TYR A 53 3.421 8.295 -5.481 1.00 25.01 H new ATOM 0 HA TYR A 53 4.516 7.305 -7.857 1.00 65.22 H new ATOM 0 HB2 TYR A 53 6.397 8.526 -5.920 1.00 45.54 H new ATOM 0 HB3 TYR A 53 6.094 8.928 -7.599 1.00 45.54 H new ATOM 0 HD1 TYR A 53 3.603 9.967 -7.998 1.00 52.10 H new ATOM 0 HD2 TYR A 53 5.794 9.988 -4.287 1.00 33.45 H new ATOM 0 HE1 TYR A 53 2.249 11.905 -7.232 1.00 55.53 H new ATOM 0 HE2 TYR A 53 4.614 12.091 -3.617 1.00 52.50 H new ATOM 0 HH TYR A 53 3.029 13.582 -4.150 1.00 42.54 H new ATOM 459 N LEU A 54 5.718 6.211 -4.928 1.00 12.34 N ATOM 460 CA LEU A 54 6.584 5.273 -4.250 1.00 51.33 C ATOM 461 C LEU A 54 6.320 3.880 -4.776 1.00 13.52 C ATOM 462 O LEU A 54 7.267 3.244 -5.215 1.00 11.15 O ATOM 463 CB LEU A 54 6.351 5.267 -2.730 1.00 50.10 C ATOM 464 CG LEU A 54 6.897 6.470 -1.953 1.00 4.14 C ATOM 465 CD1 LEU A 54 6.787 6.206 -0.452 1.00 70.21 C ATOM 466 CD2 LEU A 54 8.322 6.760 -2.394 1.00 74.22 C ATOM 0 H LEU A 54 5.172 6.799 -4.298 1.00 12.34 H new ATOM 0 HA LEU A 54 7.612 5.580 -4.441 1.00 51.33 H new ATOM 0 HB2 LEU A 54 5.278 5.202 -2.549 1.00 50.10 H new ATOM 0 HB3 LEU A 54 6.799 4.363 -2.319 1.00 50.10 H new ATOM 0 HG LEU A 54 6.306 7.360 -2.168 1.00 4.14 H new ATOM 0 HD11 LEU A 54 7.176 7.063 0.098 1.00 70.21 H new ATOM 0 HD12 LEU A 54 5.742 6.048 -0.186 1.00 70.21 H new ATOM 0 HD13 LEU A 54 7.365 5.318 -0.195 1.00 70.21 H new ATOM 0 HD21 LEU A 54 8.707 7.616 -1.840 1.00 74.22 H new ATOM 0 HD22 LEU A 54 8.948 5.889 -2.198 1.00 74.22 H new ATOM 0 HD23 LEU A 54 8.334 6.983 -3.461 1.00 74.22 H new ATOM 478 N ALA A 55 5.061 3.439 -4.743 1.00 4.51 N ATOM 479 CA ALA A 55 4.644 2.123 -5.200 1.00 32.04 C ATOM 480 C ALA A 55 4.993 1.947 -6.677 1.00 74.20 C ATOM 481 O ALA A 55 5.553 0.911 -7.040 1.00 44.51 O ATOM 482 CB ALA A 55 3.144 1.930 -4.951 1.00 24.41 C ATOM 0 H ALA A 55 4.289 4.004 -4.389 1.00 4.51 H new ATOM 0 HA ALA A 55 5.178 1.358 -4.636 1.00 32.04 H new ATOM 0 HB1 ALA A 55 2.842 0.941 -5.297 1.00 24.41 H new ATOM 0 HB2 ALA A 55 2.938 2.020 -3.885 1.00 24.41 H new ATOM 0 HB3 ALA A 55 2.584 2.691 -5.494 1.00 24.41 H new ATOM 488 N GLN A 56 4.702 2.957 -7.502 1.00 31.01 N ATOM 489 CA GLN A 56 4.963 2.966 -8.940 1.00 34.02 C ATOM 490 C GLN A 56 6.427 2.580 -9.219 1.00 4.54 C ATOM 491 O GLN A 56 6.684 1.640 -9.975 1.00 3.51 O ATOM 492 CB GLN A 56 4.602 4.361 -9.486 1.00 45.31 C ATOM 493 CG GLN A 56 4.072 4.382 -10.923 1.00 24.34 C ATOM 494 CD GLN A 56 3.883 5.826 -11.391 1.00 65.34 C ATOM 495 OE1 GLN A 56 4.546 6.283 -12.324 1.00 45.40 O ATOM 496 NE2 GLN A 56 3.032 6.599 -10.732 1.00 33.25 N ATOM 0 H GLN A 56 4.264 3.818 -7.174 1.00 31.01 H new ATOM 0 HA GLN A 56 4.349 2.226 -9.452 1.00 34.02 H new ATOM 0 HB2 GLN A 56 3.852 4.806 -8.833 1.00 45.31 H new ATOM 0 HB3 GLN A 56 5.487 4.995 -9.433 1.00 45.31 H new ATOM 0 HG2 GLN A 56 4.768 3.865 -11.584 1.00 24.34 H new ATOM 0 HG3 GLN A 56 3.124 3.847 -10.977 1.00 24.34 H new ATOM 0 HE21 GLN A 56 2.486 6.215 -9.961 1.00 33.25 H new ATOM 0 HE22 GLN A 56 2.923 7.578 -10.996 1.00 33.25 H new ATOM 505 N HIS A 57 7.376 3.235 -8.542 1.00 34.23 N ATOM 506 CA HIS A 57 8.820 3.040 -8.718 1.00 4.12 C ATOM 507 C HIS A 57 9.494 2.258 -7.587 1.00 23.11 C ATOM 508 O HIS A 57 10.713 2.322 -7.425 1.00 5.42 O ATOM 509 CB HIS A 57 9.527 4.361 -9.045 1.00 65.33 C ATOM 510 CG HIS A 57 9.386 5.537 -8.137 1.00 74.33 C ATOM 511 ND1 HIS A 57 9.026 5.540 -6.813 1.00 32.25 N ATOM 512 CD2 HIS A 57 9.730 6.810 -8.492 1.00 61.21 C ATOM 513 CE1 HIS A 57 9.091 6.816 -6.395 1.00 22.24 C ATOM 514 NE2 HIS A 57 9.521 7.619 -7.379 1.00 31.11 N ATOM 0 H HIS A 57 7.155 3.936 -7.835 1.00 34.23 H new ATOM 0 HA HIS A 57 8.931 2.390 -9.586 1.00 4.12 H new ATOM 0 HB2 HIS A 57 10.592 4.144 -9.129 1.00 65.33 H new ATOM 0 HB3 HIS A 57 9.186 4.673 -10.032 1.00 65.33 H new ATOM 0 HD2 HIS A 57 10.096 7.129 -9.457 1.00 61.21 H new ATOM 0 HE1 HIS A 57 8.832 7.149 -5.401 1.00 22.24 H new ATOM 0 HE2 HIS A 57 9.667 8.627 -7.323 1.00 31.11 H new ATOM 522 N ASP A 58 8.733 1.486 -6.815 1.00 33.15 N ATOM 523 CA ASP A 58 9.219 0.803 -5.612 1.00 52.52 C ATOM 524 C ASP A 58 10.404 -0.128 -5.904 1.00 42.33 C ATOM 525 O ASP A 58 11.255 -0.350 -5.045 1.00 64.10 O ATOM 526 CB ASP A 58 8.049 0.030 -4.997 1.00 50.13 C ATOM 527 CG ASP A 58 8.442 -0.766 -3.760 1.00 74.12 C ATOM 528 OD1 ASP A 58 8.521 -0.194 -2.652 1.00 52.33 O ATOM 529 OD2 ASP A 58 8.602 -2.005 -3.898 1.00 14.42 O1- ATOM 0 H ASP A 58 7.746 1.313 -7.008 1.00 33.15 H new ATOM 0 HA ASP A 58 9.592 1.548 -4.909 1.00 52.52 H new ATOM 0 HB2 ASP A 58 7.257 0.731 -4.734 1.00 50.13 H new ATOM 0 HB3 ASP A 58 7.638 -0.650 -5.744 1.00 50.13 H new ATOM 534 N GLY A 59 10.503 -0.626 -7.140 1.00 44.40 N ATOM 535 CA GLY A 59 11.613 -1.449 -7.590 1.00 52.10 C ATOM 536 C GLY A 59 12.864 -0.646 -7.924 1.00 30.12 C ATOM 537 O GLY A 59 13.945 -1.155 -7.644 1.00 30.42 O ATOM 0 H GLY A 59 9.801 -0.462 -7.861 1.00 44.40 H new ATOM 0 HA2 GLY A 59 11.853 -2.177 -6.815 1.00 52.10 H new ATOM 0 HA3 GLY A 59 11.305 -2.011 -8.471 1.00 52.10 H new ATOM 541 N GLU A 60 12.767 0.573 -8.474 1.00 52.50 N ATOM 542 CA GLU A 60 13.971 1.379 -8.699 1.00 72.32 C ATOM 543 C GLU A 60 14.498 1.863 -7.345 1.00 63.43 C ATOM 544 O GLU A 60 15.705 1.871 -7.125 1.00 71.10 O ATOM 545 CB GLU A 60 13.771 2.500 -9.740 1.00 62.40 C ATOM 546 CG GLU A 60 13.424 3.885 -9.170 1.00 5.11 C ATOM 547 CD GLU A 60 12.992 4.923 -10.223 1.00 64.31 C ATOM 548 OE1 GLU A 60 12.931 4.613 -11.437 1.00 73.20 O1- ATOM 549 OE2 GLU A 60 12.693 6.084 -9.837 1.00 41.40 O ATOM 0 H GLU A 60 11.893 1.011 -8.764 1.00 52.50 H new ATOM 0 HA GLU A 60 14.738 0.756 -9.158 1.00 72.32 H new ATOM 0 HB2 GLU A 60 14.683 2.589 -10.331 1.00 62.40 H new ATOM 0 HB3 GLU A 60 12.976 2.199 -10.423 1.00 62.40 H new ATOM 0 HG2 GLU A 60 12.622 3.772 -8.440 1.00 5.11 H new ATOM 0 HG3 GLU A 60 14.291 4.270 -8.634 1.00 5.11 H new ATOM 556 N ILE A 61 13.597 2.180 -6.408 1.00 50.32 N ATOM 557 CA ILE A 61 13.967 2.488 -5.027 1.00 1.13 C ATOM 558 C ILE A 61 14.695 1.278 -4.420 1.00 31.21 C ATOM 559 O ILE A 61 15.781 1.434 -3.860 1.00 34.21 O ATOM 560 CB ILE A 61 12.726 2.917 -4.205 1.00 42.24 C ATOM 561 CG1 ILE A 61 12.066 4.173 -4.823 1.00 34.02 C ATOM 562 CG2 ILE A 61 13.111 3.236 -2.749 1.00 22.45 C ATOM 563 CD1 ILE A 61 10.824 4.646 -4.062 1.00 65.33 C ATOM 0 H ILE A 61 12.594 2.229 -6.588 1.00 50.32 H new ATOM 0 HA ILE A 61 14.650 3.337 -5.005 1.00 1.13 H new ATOM 0 HB ILE A 61 12.024 2.083 -4.223 1.00 42.24 H new ATOM 0 HG12 ILE A 61 12.796 4.982 -4.850 1.00 34.02 H new ATOM 0 HG13 ILE A 61 11.790 3.958 -5.855 1.00 34.02 H new ATOM 0 HG21 ILE A 61 12.221 3.534 -2.194 1.00 22.45 H new ATOM 0 HG22 ILE A 61 13.547 2.351 -2.286 1.00 22.45 H new ATOM 0 HG23 ILE A 61 13.837 4.049 -2.734 1.00 22.45 H new ATOM 0 HD11 ILE A 61 10.413 5.530 -4.550 1.00 65.33 H new ATOM 0 HD12 ILE A 61 10.076 3.853 -4.057 1.00 65.33 H new ATOM 0 HD13 ILE A 61 11.098 4.892 -3.036 1.00 65.33 H new ATOM 575 N ARG A 62 14.119 0.072 -4.521 1.00 53.43 N ATOM 576 CA ARG A 62 14.744 -1.135 -3.976 1.00 34.45 C ATOM 577 C ARG A 62 16.119 -1.350 -4.593 1.00 73.50 C ATOM 578 O ARG A 62 17.046 -1.702 -3.871 1.00 72.14 O ATOM 579 CB ARG A 62 13.850 -2.363 -4.198 1.00 25.14 C ATOM 580 CG ARG A 62 14.225 -3.539 -3.277 1.00 13.24 C ATOM 581 CD ARG A 62 13.723 -4.884 -3.818 1.00 62.33 C ATOM 582 NE ARG A 62 12.316 -4.824 -4.258 1.00 41.43 N ATOM 583 CZ ARG A 62 11.228 -4.943 -3.492 1.00 24.25 C ATOM 584 NH1 ARG A 62 11.324 -5.357 -2.236 1.00 21.11 N1+ ATOM 585 NH2 ARG A 62 10.034 -4.658 -3.993 1.00 12.22 N ATOM 0 H ARG A 62 13.221 -0.091 -4.976 1.00 53.43 H new ATOM 0 HA ARG A 62 14.867 -0.999 -2.902 1.00 34.45 H new ATOM 0 HB2 ARG A 62 12.810 -2.087 -4.025 1.00 25.14 H new ATOM 0 HB3 ARG A 62 13.927 -2.681 -5.238 1.00 25.14 H new ATOM 0 HG2 ARG A 62 15.308 -3.577 -3.163 1.00 13.24 H new ATOM 0 HG3 ARG A 62 13.806 -3.369 -2.285 1.00 13.24 H new ATOM 0 HD2 ARG A 62 14.350 -5.192 -4.655 1.00 62.33 H new ATOM 0 HD3 ARG A 62 13.827 -5.645 -3.045 1.00 62.33 H new ATOM 0 HE ARG A 62 12.157 -4.676 -5.255 1.00 41.43 H new ATOM 0 HH11 ARG A 62 12.237 -5.589 -1.844 1.00 21.11 H new ATOM 0 HH12 ARG A 62 10.485 -5.443 -1.662 1.00 21.11 H new ATOM 0 HH21 ARG A 62 9.948 -4.349 -4.961 1.00 12.22 H new ATOM 0 HH22 ARG A 62 9.202 -4.748 -3.410 1.00 12.22 H new ATOM 599 N ALA A 63 16.238 -1.172 -5.906 1.00 10.34 N ATOM 600 CA ALA A 63 17.468 -1.373 -6.643 1.00 44.21 C ATOM 601 C ALA A 63 18.550 -0.407 -6.157 1.00 73.32 C ATOM 602 O ALA A 63 19.654 -0.842 -5.830 1.00 74.34 O ATOM 603 CB ALA A 63 17.167 -1.210 -8.134 1.00 30.31 C ATOM 0 H ALA A 63 15.459 -0.877 -6.495 1.00 10.34 H new ATOM 0 HA ALA A 63 17.856 -2.377 -6.474 1.00 44.21 H new ATOM 0 HB1 ALA A 63 18.082 -1.358 -8.708 1.00 30.31 H new ATOM 0 HB2 ALA A 63 16.425 -1.948 -8.438 1.00 30.31 H new ATOM 0 HB3 ALA A 63 16.780 -0.208 -8.320 1.00 30.31 H new ATOM 609 N GLU A 64 18.223 0.884 -6.075 1.00 11.01 N ATOM 610 CA GLU A 64 19.127 1.944 -5.649 1.00 62.40 C ATOM 611 C GLU A 64 19.636 1.669 -4.227 1.00 71.12 C ATOM 612 O GLU A 64 20.823 1.852 -3.945 1.00 3.44 O ATOM 613 CB GLU A 64 18.361 3.274 -5.771 1.00 61.21 C ATOM 614 CG GLU A 64 19.131 4.536 -5.357 1.00 32.21 C ATOM 615 CD GLU A 64 20.284 4.995 -6.264 1.00 25.34 C ATOM 616 OE1 GLU A 64 20.734 4.258 -7.174 1.00 71.00 O1- ATOM 617 OE2 GLU A 64 20.711 6.161 -6.054 1.00 52.24 O ATOM 0 H GLU A 64 17.292 1.227 -6.311 1.00 11.01 H new ATOM 0 HA GLU A 64 20.017 1.993 -6.277 1.00 62.40 H new ATOM 0 HB2 GLU A 64 18.040 3.392 -6.806 1.00 61.21 H new ATOM 0 HB3 GLU A 64 17.459 3.208 -5.163 1.00 61.21 H new ATOM 0 HG2 GLU A 64 18.417 5.356 -5.281 1.00 32.21 H new ATOM 0 HG3 GLU A 64 19.535 4.371 -4.358 1.00 32.21 H new ATOM 624 N ALA A 65 18.755 1.196 -3.339 1.00 41.12 N ATOM 625 CA ALA A 65 19.097 0.845 -1.967 1.00 32.35 C ATOM 626 C ALA A 65 19.987 -0.397 -1.898 1.00 30.31 C ATOM 627 O ALA A 65 20.968 -0.426 -1.146 1.00 65.10 O ATOM 628 CB ALA A 65 17.806 0.623 -1.176 1.00 13.34 C ATOM 0 H ALA A 65 17.771 1.046 -3.562 1.00 41.12 H new ATOM 0 HA ALA A 65 19.666 1.666 -1.532 1.00 32.35 H new ATOM 0 HB1 ALA A 65 18.051 0.360 -0.147 1.00 13.34 H new ATOM 0 HB2 ALA A 65 17.212 1.537 -1.185 1.00 13.34 H new ATOM 0 HB3 ALA A 65 17.235 -0.186 -1.632 1.00 13.34 H new ATOM 634 N ALA A 66 19.622 -1.442 -2.649 1.00 14.02 N ATOM 635 CA ALA A 66 20.324 -2.719 -2.674 1.00 64.11 C ATOM 636 C ALA A 66 21.691 -2.611 -3.355 1.00 5.04 C ATOM 637 O ALA A 66 22.534 -3.493 -3.166 1.00 41.33 O ATOM 638 CB ALA A 66 19.463 -3.770 -3.387 1.00 31.11 C ATOM 0 H ALA A 66 18.812 -1.417 -3.268 1.00 14.02 H new ATOM 0 HA ALA A 66 20.498 -3.022 -1.641 1.00 64.11 H new ATOM 0 HB1 ALA A 66 19.992 -4.723 -3.403 1.00 31.11 H new ATOM 0 HB2 ALA A 66 18.519 -3.888 -2.856 1.00 31.11 H new ATOM 0 HB3 ALA A 66 19.266 -3.447 -4.409 1.00 31.11 H new ATOM 644 N ALA A 67 21.909 -1.568 -4.160 1.00 12.04 N ATOM 645 CA ALA A 67 23.177 -1.300 -4.812 1.00 5.22 C ATOM 646 C ALA A 67 24.149 -0.503 -3.939 1.00 71.24 C ATOM 647 O ALA A 67 25.306 -0.374 -4.345 1.00 42.41 O ATOM 648 CB ALA A 67 22.916 -0.540 -6.115 1.00 11.33 C ATOM 0 H ALA A 67 21.190 -0.877 -4.376 1.00 12.04 H new ATOM 0 HA ALA A 67 23.650 -2.262 -5.007 1.00 5.22 H new ATOM 0 HB1 ALA A 67 23.864 -0.334 -6.612 1.00 11.33 H new ATOM 0 HB2 ALA A 67 22.287 -1.144 -6.769 1.00 11.33 H new ATOM 0 HB3 ALA A 67 22.411 0.400 -5.893 1.00 11.33 H new ATOM 654 N ASP A 68 23.727 0.047 -2.793 1.00 62.11 N ATOM 655 CA ASP A 68 24.584 0.941 -2.016 1.00 54.31 C ATOM 656 C ASP A 68 25.507 0.102 -1.126 1.00 3.45 C ATOM 657 O ASP A 68 25.087 -0.955 -0.625 1.00 5.42 O ATOM 658 CB ASP A 68 23.750 1.922 -1.175 1.00 30.45 C ATOM 659 CG ASP A 68 24.134 3.373 -1.408 1.00 70.42 C ATOM 660 OD1 ASP A 68 24.258 3.795 -2.578 1.00 12.24 O1- ATOM 661 OD2 ASP A 68 24.230 4.109 -0.405 1.00 32.22 O ATOM 0 H ASP A 68 22.804 -0.112 -2.389 1.00 62.11 H new ATOM 0 HA ASP A 68 25.187 1.539 -2.700 1.00 54.31 H new ATOM 0 HB2 ASP A 68 22.694 1.788 -1.410 1.00 30.45 H new ATOM 0 HB3 ASP A 68 23.874 1.684 -0.119 1.00 30.45 H new ATOM 666 N PRO A 69 26.736 0.568 -0.861 1.00 70.34 N ATOM 667 CA PRO A 69 27.828 -0.258 -0.355 1.00 13.32 C ATOM 668 C PRO A 69 27.553 -0.858 1.011 1.00 43.14 C ATOM 669 O PRO A 69 28.154 -1.875 1.341 1.00 33.34 O ATOM 670 CB PRO A 69 29.061 0.622 -0.282 1.00 41.01 C ATOM 671 CG PRO A 69 28.455 2.001 -0.205 1.00 53.12 C ATOM 672 CD PRO A 69 27.204 1.924 -1.061 1.00 42.13 C ATOM 0 HA PRO A 69 27.959 -1.102 -1.032 1.00 13.32 H new ATOM 0 HB2 PRO A 69 29.673 0.396 0.591 1.00 41.01 H new ATOM 0 HB3 PRO A 69 29.699 0.505 -1.158 1.00 41.01 H new ATOM 0 HG2 PRO A 69 28.214 2.270 0.823 1.00 53.12 H new ATOM 0 HG3 PRO A 69 29.145 2.757 -0.580 1.00 53.12 H new ATOM 0 HD2 PRO A 69 26.459 2.655 -0.748 1.00 42.13 H new ATOM 0 HD3 PRO A 69 27.424 2.121 -2.110 1.00 42.13 H new ATOM 680 N ALA A 70 26.707 -0.252 1.839 1.00 10.34 N ATOM 681 CA ALA A 70 26.425 -0.814 3.145 1.00 72.51 C ATOM 682 C ALA A 70 25.641 -2.134 3.027 1.00 64.10 C ATOM 683 O ALA A 70 26.038 -3.110 3.653 1.00 11.02 O ATOM 684 CB ALA A 70 25.764 0.263 3.989 1.00 3.04 C ATOM 0 H ALA A 70 26.214 0.616 1.628 1.00 10.34 H new ATOM 0 HA ALA A 70 27.340 -1.106 3.660 1.00 72.51 H new ATOM 0 HB1 ALA A 70 25.541 -0.136 4.979 1.00 3.04 H new ATOM 0 HB2 ALA A 70 26.437 1.115 4.084 1.00 3.04 H new ATOM 0 HB3 ALA A 70 24.839 0.584 3.510 1.00 3.04 H new ATOM 690 N VAL A 71 24.575 -2.224 2.223 1.00 51.42 N ATOM 691 CA VAL A 71 23.882 -3.492 1.957 1.00 25.51 C ATOM 692 C VAL A 71 24.803 -4.423 1.192 1.00 50.42 C ATOM 693 O VAL A 71 24.977 -5.570 1.601 1.00 42.11 O ATOM 694 CB VAL A 71 22.607 -3.232 1.141 1.00 14.31 C ATOM 695 CG1 VAL A 71 21.971 -4.496 0.540 1.00 64.33 C ATOM 696 CG2 VAL A 71 21.538 -2.601 2.039 1.00 12.23 C ATOM 0 H VAL A 71 24.169 -1.423 1.739 1.00 51.42 H new ATOM 0 HA VAL A 71 23.606 -3.956 2.904 1.00 25.51 H new ATOM 0 HB VAL A 71 22.923 -2.581 0.326 1.00 14.31 H new ATOM 0 HG11 VAL A 71 21.077 -4.222 -0.020 1.00 64.33 H new ATOM 0 HG12 VAL A 71 22.684 -4.979 -0.128 1.00 64.33 H new ATOM 0 HG13 VAL A 71 21.701 -5.184 1.341 1.00 64.33 H new ATOM 0 HG21 VAL A 71 20.635 -2.418 1.456 1.00 12.23 H new ATOM 0 HG22 VAL A 71 21.308 -3.278 2.862 1.00 12.23 H new ATOM 0 HG23 VAL A 71 21.909 -1.657 2.439 1.00 12.23 H new ATOM 706 N VAL A 72 25.388 -3.925 0.103 1.00 71.10 N ATOM 707 CA VAL A 72 26.346 -4.633 -0.734 1.00 10.24 C ATOM 708 C VAL A 72 27.400 -5.361 0.109 1.00 33.24 C ATOM 709 O VAL A 72 27.509 -6.591 0.054 1.00 5.22 O ATOM 710 CB VAL A 72 26.891 -3.569 -1.711 1.00 24.55 C ATOM 711 CG1 VAL A 72 28.188 -3.838 -2.478 1.00 61.12 C ATOM 712 CG2 VAL A 72 25.831 -3.290 -2.791 1.00 3.03 C ATOM 0 H VAL A 72 25.198 -2.980 -0.230 1.00 71.10 H new ATOM 0 HA VAL A 72 25.902 -5.448 -1.306 1.00 10.24 H new ATOM 0 HB VAL A 72 27.124 -2.751 -1.029 1.00 24.55 H new ATOM 0 HG11 VAL A 72 28.418 -2.984 -3.115 1.00 61.12 H new ATOM 0 HG12 VAL A 72 29.003 -3.993 -1.771 1.00 61.12 H new ATOM 0 HG13 VAL A 72 28.068 -4.729 -3.094 1.00 61.12 H new ATOM 0 HG21 VAL A 72 26.208 -2.539 -3.485 1.00 3.03 H new ATOM 0 HG22 VAL A 72 25.614 -4.210 -3.334 1.00 3.03 H new ATOM 0 HG23 VAL A 72 24.919 -2.923 -2.320 1.00 3.03 H new ATOM 722 N ALA A 73 28.141 -4.608 0.915 1.00 51.00 N ATOM 723 CA ALA A 73 29.257 -5.118 1.693 1.00 44.23 C ATOM 724 C ALA A 73 28.747 -5.973 2.844 1.00 5.45 C ATOM 725 O ALA A 73 29.318 -7.038 3.084 1.00 51.24 O ATOM 726 CB ALA A 73 30.129 -3.981 2.232 1.00 71.12 C ATOM 0 H ALA A 73 27.978 -3.610 1.046 1.00 51.00 H new ATOM 0 HA ALA A 73 29.872 -5.731 1.033 1.00 44.23 H new ATOM 0 HB1 ALA A 73 30.954 -4.398 2.809 1.00 71.12 H new ATOM 0 HB2 ALA A 73 30.525 -3.400 1.399 1.00 71.12 H new ATOM 0 HB3 ALA A 73 29.529 -3.334 2.872 1.00 71.12 H new ATOM 732 N ALA A 74 27.680 -5.545 3.535 1.00 53.22 N ATOM 733 CA ALA A 74 27.116 -6.329 4.622 1.00 12.44 C ATOM 734 C ALA A 74 26.740 -7.715 4.122 1.00 64.33 C ATOM 735 O ALA A 74 27.085 -8.686 4.779 1.00 62.40 O ATOM 736 CB ALA A 74 25.922 -5.632 5.281 1.00 3.03 C ATOM 0 H ALA A 74 27.199 -4.664 3.355 1.00 53.22 H new ATOM 0 HA ALA A 74 27.879 -6.428 5.394 1.00 12.44 H new ATOM 0 HB1 ALA A 74 25.535 -6.256 6.087 1.00 3.03 H new ATOM 0 HB2 ALA A 74 26.240 -4.672 5.687 1.00 3.03 H new ATOM 0 HB3 ALA A 74 25.140 -5.471 4.539 1.00 3.03 H new ATOM 742 N LYS A 75 26.093 -7.836 2.958 1.00 71.44 N ATOM 743 CA LYS A 75 25.739 -9.132 2.383 1.00 65.50 C ATOM 744 C LYS A 75 26.996 -9.931 2.045 1.00 63.22 C ATOM 745 O LYS A 75 27.093 -11.103 2.414 1.00 24.42 O ATOM 746 CB LYS A 75 24.840 -8.918 1.154 1.00 25.24 C ATOM 747 CG LYS A 75 24.111 -10.177 0.654 1.00 43.13 C ATOM 748 CD LYS A 75 23.363 -10.925 1.771 1.00 62.31 C ATOM 749 CE LYS A 75 22.208 -11.772 1.220 1.00 3.45 C ATOM 750 NZ LYS A 75 21.808 -12.829 2.177 1.00 74.10 N1+ ATOM 0 H LYS A 75 25.802 -7.039 2.392 1.00 71.44 H new ATOM 0 HA LYS A 75 25.180 -9.717 3.113 1.00 65.50 H new ATOM 0 HB2 LYS A 75 24.097 -8.158 1.394 1.00 25.24 H new ATOM 0 HB3 LYS A 75 25.449 -8.523 0.341 1.00 25.24 H new ATOM 0 HG2 LYS A 75 23.402 -9.894 -0.124 1.00 43.13 H new ATOM 0 HG3 LYS A 75 24.835 -10.851 0.195 1.00 43.13 H new ATOM 0 HD2 LYS A 75 24.061 -11.568 2.307 1.00 62.31 H new ATOM 0 HD3 LYS A 75 22.974 -10.206 2.492 1.00 62.31 H new ATOM 0 HE2 LYS A 75 21.353 -11.130 1.007 1.00 3.45 H new ATOM 0 HE3 LYS A 75 22.507 -12.228 0.276 1.00 3.45 H new ATOM 0 HZ1 LYS A 75 21.026 -13.384 1.775 1.00 74.10 H new ATOM 0 HZ2 LYS A 75 22.618 -13.455 2.361 1.00 74.10 H new ATOM 0 HZ3 LYS A 75 21.500 -12.391 3.069 1.00 74.10 H new ATOM 764 N ALA A 76 27.965 -9.301 1.374 1.00 5.24 N ATOM 765 CA ALA A 76 29.202 -9.953 0.960 1.00 43.42 C ATOM 766 C ALA A 76 30.077 -10.402 2.144 1.00 22.54 C ATOM 767 O ALA A 76 30.951 -11.248 1.952 1.00 30.53 O ATOM 768 CB ALA A 76 29.977 -9.007 0.033 1.00 4.21 C ATOM 0 H ALA A 76 27.909 -8.319 1.103 1.00 5.24 H new ATOM 0 HA ALA A 76 28.935 -10.867 0.429 1.00 43.42 H new ATOM 0 HB1 ALA A 76 30.904 -9.485 -0.282 1.00 4.21 H new ATOM 0 HB2 ALA A 76 29.370 -8.778 -0.843 1.00 4.21 H new ATOM 0 HB3 ALA A 76 30.208 -8.084 0.565 1.00 4.21 H new ATOM 774 N ALA A 77 29.872 -9.850 3.347 1.00 63.40 N ATOM 775 CA ALA A 77 30.425 -10.375 4.592 1.00 73.13 C ATOM 776 C ALA A 77 29.514 -11.455 5.176 1.00 54.12 C ATOM 777 O ALA A 77 29.989 -12.526 5.546 1.00 24.51 O ATOM 778 CB ALA A 77 30.581 -9.249 5.621 1.00 22.51 C ATOM 0 H ALA A 77 29.307 -9.011 3.479 1.00 63.40 H new ATOM 0 HA ALA A 77 31.400 -10.808 4.368 1.00 73.13 H new ATOM 0 HB1 ALA A 77 30.994 -9.655 6.544 1.00 22.51 H new ATOM 0 HB2 ALA A 77 31.253 -8.487 5.227 1.00 22.51 H new ATOM 0 HB3 ALA A 77 29.607 -8.804 5.824 1.00 22.51 H new ATOM 784 N LEU A 78 28.219 -11.153 5.302 1.00 73.53 N ATOM 785 CA LEU A 78 27.206 -11.942 5.993 1.00 42.24 C ATOM 786 C LEU A 78 27.237 -13.373 5.505 1.00 14.32 C ATOM 787 O LEU A 78 27.231 -14.280 6.325 1.00 3.22 O ATOM 788 CB LEU A 78 25.815 -11.323 5.762 1.00 12.33 C ATOM 789 CG LEU A 78 24.621 -12.124 6.312 1.00 52.14 C ATOM 790 CD1 LEU A 78 24.630 -12.198 7.841 1.00 11.35 C ATOM 791 CD2 LEU A 78 23.332 -11.431 5.859 1.00 1.44 C ATOM 0 H LEU A 78 27.831 -10.300 4.899 1.00 73.53 H new ATOM 0 HA LEU A 78 27.418 -11.938 7.062 1.00 42.24 H new ATOM 0 HB2 LEU A 78 25.801 -10.331 6.214 1.00 12.33 H new ATOM 0 HB3 LEU A 78 25.673 -11.187 4.690 1.00 12.33 H new ATOM 0 HG LEU A 78 24.687 -13.143 5.931 1.00 52.14 H new ATOM 0 HD11 LEU A 78 23.769 -12.773 8.183 1.00 11.35 H new ATOM 0 HD12 LEU A 78 25.546 -12.683 8.176 1.00 11.35 H new ATOM 0 HD13 LEU A 78 24.581 -11.191 8.254 1.00 11.35 H new ATOM 0 HD21 LEU A 78 22.471 -11.981 6.237 1.00 1.44 H new ATOM 0 HD22 LEU A 78 23.311 -10.413 6.247 1.00 1.44 H new ATOM 0 HD23 LEU A 78 23.296 -11.405 4.770 1.00 1.44 H new ATOM 803 N ASP A 79 27.315 -13.574 4.193 1.00 13.25 N ATOM 804 CA ASP A 79 27.212 -14.909 3.618 1.00 5.42 C ATOM 805 C ASP A 79 28.375 -15.833 4.005 1.00 54.12 C ATOM 806 O ASP A 79 28.267 -17.049 3.867 1.00 71.12 O ATOM 807 CB ASP A 79 27.097 -14.789 2.100 1.00 61.32 C ATOM 808 CG ASP A 79 26.405 -16.027 1.547 1.00 11.01 C ATOM 809 OD1 ASP A 79 25.165 -16.127 1.736 1.00 61.41 O1- ATOM 810 OD2 ASP A 79 27.064 -16.850 0.885 1.00 64.13 O ATOM 0 H ASP A 79 27.449 -12.829 3.509 1.00 13.25 H new ATOM 0 HA ASP A 79 26.317 -15.376 4.031 1.00 5.42 H new ATOM 0 HB2 ASP A 79 26.532 -13.895 1.836 1.00 61.32 H new ATOM 0 HB3 ASP A 79 28.087 -14.683 1.656 1.00 61.32 H new ATOM 815 N ALA A 80 29.469 -15.270 4.530 1.00 3.21 N ATOM 816 CA ALA A 80 30.691 -15.961 4.929 1.00 43.10 C ATOM 817 C ALA A 80 30.911 -15.930 6.447 1.00 24.25 C ATOM 818 O ALA A 80 31.901 -16.471 6.941 1.00 24.43 O ATOM 819 CB ALA A 80 31.855 -15.276 4.217 1.00 50.33 C ATOM 0 H ALA A 80 29.524 -14.265 4.695 1.00 3.21 H new ATOM 0 HA ALA A 80 30.615 -17.012 4.650 1.00 43.10 H new ATOM 0 HB1 ALA A 80 32.789 -15.767 4.491 1.00 50.33 H new ATOM 0 HB2 ALA A 80 31.713 -15.344 3.138 1.00 50.33 H new ATOM 0 HB3 ALA A 80 31.896 -14.227 4.512 1.00 50.33 H new ATOM 825 N VAL A 81 30.022 -15.268 7.188 1.00 1.02 N ATOM 826 CA VAL A 81 30.072 -15.107 8.640 1.00 5.42 C ATOM 827 C VAL A 81 28.675 -15.432 9.217 1.00 14.22 C ATOM 828 O VAL A 81 28.335 -15.086 10.346 1.00 30.24 O ATOM 829 CB VAL A 81 30.617 -13.698 8.970 1.00 24.22 C ATOM 830 CG1 VAL A 81 30.919 -13.478 10.457 1.00 4.42 C ATOM 831 CG2 VAL A 81 31.928 -13.362 8.230 1.00 53.33 C ATOM 0 H VAL A 81 29.211 -14.809 6.773 1.00 1.02 H new ATOM 0 HA VAL A 81 30.761 -15.803 9.119 1.00 5.42 H new ATOM 0 HB VAL A 81 29.801 -13.052 8.645 1.00 24.22 H new ATOM 0 HG11 VAL A 81 31.297 -12.467 10.606 1.00 4.42 H new ATOM 0 HG12 VAL A 81 30.006 -13.613 11.038 1.00 4.42 H new ATOM 0 HG13 VAL A 81 31.669 -14.197 10.786 1.00 4.42 H new ATOM 0 HG21 VAL A 81 32.255 -12.360 8.507 1.00 53.33 H new ATOM 0 HG22 VAL A 81 32.697 -14.084 8.506 1.00 53.33 H new ATOM 0 HG23 VAL A 81 31.760 -13.405 7.154 1.00 53.33 H new ATOM 841 N GLU A 82 27.831 -16.081 8.418 1.00 53.30 N ATOM 842 CA GLU A 82 26.547 -16.644 8.788 1.00 63.11 C ATOM 843 C GLU A 82 26.731 -17.847 9.728 1.00 33.11 C ATOM 844 O GLU A 82 27.763 -18.001 10.375 1.00 23.21 O ATOM 845 CB GLU A 82 25.748 -16.982 7.506 1.00 43.02 C ATOM 846 CG GLU A 82 24.375 -16.312 7.605 1.00 42.01 C ATOM 847 CD GLU A 82 23.331 -16.879 6.651 1.00 63.23 C ATOM 848 OE1 GLU A 82 23.623 -17.082 5.451 1.00 21.35 O ATOM 849 OE2 GLU A 82 22.211 -17.163 7.136 1.00 70.24 O1- ATOM 0 H GLU A 82 28.045 -16.234 7.433 1.00 53.30 H new ATOM 0 HA GLU A 82 25.964 -15.914 9.350 1.00 63.11 H new ATOM 0 HB2 GLU A 82 26.280 -16.629 6.623 1.00 43.02 H new ATOM 0 HB3 GLU A 82 25.637 -18.061 7.401 1.00 43.02 H new ATOM 0 HG2 GLU A 82 24.008 -16.411 8.627 1.00 42.01 H new ATOM 0 HG3 GLU A 82 24.489 -15.246 7.409 1.00 42.01 H new ATOM 856 N GLY A 83 25.736 -18.723 9.870 1.00 5.44 N ATOM 857 CA GLY A 83 26.009 -20.035 10.441 1.00 32.11 C ATOM 858 C GLY A 83 26.086 -20.050 11.964 1.00 64.24 C ATOM 859 O GLY A 83 26.592 -21.015 12.541 1.00 54.44 O ATOM 0 H GLY A 83 24.765 -18.554 9.606 1.00 5.44 H new ATOM 0 HA2 GLY A 83 25.230 -20.727 10.121 1.00 32.11 H new ATOM 0 HA3 GLY A 83 26.951 -20.406 10.037 1.00 32.11 H new ATOM 863 N GLY A 84 25.592 -19.001 12.622 1.00 10.12 N ATOM 864 CA GLY A 84 25.689 -18.879 14.066 1.00 61.45 C ATOM 865 C GLY A 84 27.093 -18.473 14.494 1.00 3.03 C ATOM 866 O GLY A 84 27.428 -18.624 15.667 1.00 50.32 O ATOM 0 H GLY A 84 25.118 -18.220 12.168 1.00 10.12 H new ATOM 0 HA2 GLY A 84 24.971 -18.139 14.420 1.00 61.45 H new ATOM 0 HA3 GLY A 84 25.425 -19.828 14.532 1.00 61.45 H new ATOM 870 N SER A 85 27.912 -17.973 13.562 1.00 25.51 N ATOM 871 CA SER A 85 29.246 -17.467 13.832 1.00 62.40 C ATOM 872 C SER A 85 29.195 -16.446 14.974 1.00 74.12 C ATOM 873 O SER A 85 28.159 -15.813 15.205 1.00 50.34 O ATOM 874 CB SER A 85 29.786 -16.856 12.538 1.00 10.05 C ATOM 875 OG SER A 85 31.188 -16.722 12.587 1.00 1.44 O ATOM 0 H SER A 85 27.651 -17.911 12.578 1.00 25.51 H new ATOM 0 HA SER A 85 29.914 -18.267 14.152 1.00 62.40 H new ATOM 0 HB2 SER A 85 29.507 -17.484 11.692 1.00 10.05 H new ATOM 0 HB3 SER A 85 29.330 -15.880 12.375 1.00 10.05 H new ATOM 0 HG SER A 85 31.509 -16.331 11.748 1.00 1.44 H new ATOM 881 N HIS A 86 30.308 -16.228 15.678 1.00 31.34 N ATOM 882 CA HIS A 86 30.345 -15.293 16.807 1.00 45.15 C ATOM 883 C HIS A 86 29.936 -13.877 16.369 1.00 2.23 C ATOM 884 O HIS A 86 29.281 -13.156 17.129 1.00 32.52 O ATOM 885 CB HIS A 86 31.732 -15.303 17.462 1.00 72.15 C ATOM 886 CG HIS A 86 32.199 -16.640 17.991 1.00 31.33 C ATOM 887 ND1 HIS A 86 31.495 -17.828 18.037 1.00 74.34 N ATOM 888 CD2 HIS A 86 33.442 -16.883 18.506 1.00 33.10 C ATOM 889 CE1 HIS A 86 32.318 -18.774 18.516 1.00 54.05 C ATOM 890 NE2 HIS A 86 33.507 -18.240 18.835 1.00 41.12 N ATOM 0 H HIS A 86 31.198 -16.687 15.486 1.00 31.34 H new ATOM 0 HA HIS A 86 29.619 -15.621 17.551 1.00 45.15 H new ATOM 0 HB2 HIS A 86 32.460 -14.947 16.733 1.00 72.15 H new ATOM 0 HB3 HIS A 86 31.730 -14.588 18.285 1.00 72.15 H new ATOM 0 HD2 HIS A 86 34.231 -16.157 18.635 1.00 33.10 H new ATOM 0 HE1 HIS A 86 32.060 -19.817 18.629 1.00 54.05 H new ATOM 0 HE2 HIS A 86 34.305 -18.730 19.240 1.00 41.12 H new ATOM 898 N ASN A 87 30.238 -13.507 15.118 1.00 13.21 N ATOM 899 CA ASN A 87 29.868 -12.235 14.498 1.00 23.25 C ATOM 900 C ASN A 87 28.526 -12.293 13.757 1.00 30.51 C ATOM 901 O ASN A 87 28.099 -11.243 13.285 1.00 70.42 O ATOM 902 CB ASN A 87 30.951 -11.821 13.479 1.00 3.11 C ATOM 903 CG ASN A 87 32.202 -11.187 14.063 1.00 51.20 C ATOM 904 OD1 ASN A 87 33.312 -11.556 13.689 1.00 74.11 O ATOM 905 ND2 ASN A 87 32.087 -10.164 14.890 1.00 74.23 N ATOM 0 H ASN A 87 30.767 -14.111 14.489 1.00 13.21 H new ATOM 0 HA ASN A 87 29.778 -11.513 15.310 1.00 23.25 H new ATOM 0 HB2 ASN A 87 31.245 -12.704 12.911 1.00 3.11 H new ATOM 0 HB3 ASN A 87 30.508 -11.120 12.771 1.00 3.11 H new ATOM 0 HD21 ASN A 87 32.921 -9.678 15.220 1.00 74.23 H new ATOM 0 HD22 ASN A 87 31.164 -9.859 15.199 1.00 74.23 H new ATOM 912 N TYR A 88 27.868 -13.451 13.613 1.00 4.32 N ATOM 913 CA TYR A 88 26.698 -13.622 12.741 1.00 5.44 C ATOM 914 C TYR A 88 25.626 -12.581 13.031 1.00 21.34 C ATOM 915 O TYR A 88 25.221 -11.853 12.123 1.00 21.13 O ATOM 916 CB TYR A 88 26.105 -15.037 12.864 1.00 65.12 C ATOM 917 CG TYR A 88 24.729 -15.236 12.235 1.00 42.14 C ATOM 918 CD1 TYR A 88 24.422 -14.694 10.972 1.00 2.04 C ATOM 919 CD2 TYR A 88 23.731 -15.943 12.937 1.00 73.13 C ATOM 920 CE1 TYR A 88 23.138 -14.863 10.417 1.00 42.12 C ATOM 921 CE2 TYR A 88 22.457 -16.140 12.375 1.00 70.21 C ATOM 922 CZ TYR A 88 22.150 -15.601 11.107 1.00 21.11 C ATOM 923 OH TYR A 88 20.911 -15.790 10.567 1.00 30.32 O ATOM 0 H TYR A 88 28.136 -14.304 14.104 1.00 4.32 H new ATOM 0 HA TYR A 88 27.045 -13.481 11.717 1.00 5.44 H new ATOM 0 HB2 TYR A 88 26.799 -15.742 12.406 1.00 65.12 H new ATOM 0 HB3 TYR A 88 26.041 -15.293 13.922 1.00 65.12 H new ATOM 0 HD1 TYR A 88 25.175 -14.146 10.426 1.00 2.04 H new ATOM 0 HD2 TYR A 88 23.948 -16.338 13.918 1.00 73.13 H new ATOM 0 HE1 TYR A 88 22.907 -14.425 9.457 1.00 42.12 H new ATOM 0 HE2 TYR A 88 21.712 -16.705 12.915 1.00 70.21 H new ATOM 0 HH TYR A 88 20.364 -16.322 11.182 1.00 30.32 H new ATOM 933 N GLY A 89 25.191 -12.504 14.289 1.00 64.25 N ATOM 934 CA GLY A 89 24.164 -11.582 14.726 1.00 21.40 C ATOM 935 C GLY A 89 24.575 -10.145 14.428 1.00 5.22 C ATOM 936 O GLY A 89 23.730 -9.354 14.010 1.00 3.32 O ATOM 0 H GLY A 89 25.554 -13.093 15.038 1.00 64.25 H new ATOM 0 HA2 GLY A 89 23.224 -11.810 14.222 1.00 21.40 H new ATOM 0 HA3 GLY A 89 23.990 -11.702 15.795 1.00 21.40 H new ATOM 940 N GLU A 90 25.858 -9.808 14.577 1.00 2.13 N ATOM 941 CA GLU A 90 26.352 -8.480 14.248 1.00 24.31 C ATOM 942 C GLU A 90 26.250 -8.196 12.749 1.00 61.11 C ATOM 943 O GLU A 90 25.786 -7.114 12.390 1.00 65.30 O ATOM 944 CB GLU A 90 27.783 -8.240 14.765 1.00 12.24 C ATOM 945 CG GLU A 90 27.862 -8.064 16.289 1.00 72.31 C ATOM 946 CD GLU A 90 27.369 -6.694 16.784 1.00 70.21 C ATOM 947 OE1 GLU A 90 26.416 -6.129 16.191 1.00 52.42 O1- ATOM 948 OE2 GLU A 90 27.914 -6.215 17.800 1.00 73.52 O ATOM 0 H GLU A 90 26.574 -10.445 14.926 1.00 2.13 H new ATOM 0 HA GLU A 90 25.705 -7.772 14.766 1.00 24.31 H new ATOM 0 HB2 GLU A 90 28.413 -9.080 14.471 1.00 12.24 H new ATOM 0 HB3 GLU A 90 28.191 -7.352 14.283 1.00 12.24 H new ATOM 0 HG2 GLU A 90 27.271 -8.846 16.766 1.00 72.31 H new ATOM 0 HG3 GLU A 90 28.895 -8.205 16.608 1.00 72.31 H new ATOM 955 N VAL A 91 26.662 -9.113 11.857 1.00 10.24 N ATOM 956 CA VAL A 91 26.581 -8.837 10.416 1.00 10.32 C ATOM 957 C VAL A 91 25.103 -8.791 9.991 1.00 22.35 C ATOM 958 O VAL A 91 24.711 -7.968 9.165 1.00 62.10 O ATOM 959 CB VAL A 91 27.325 -9.868 9.531 1.00 21.21 C ATOM 960 CG1 VAL A 91 27.732 -9.157 8.232 1.00 2.12 C ATOM 961 CG2 VAL A 91 28.545 -10.578 10.122 1.00 1.15 C ATOM 0 H VAL A 91 27.044 -10.027 12.100 1.00 10.24 H new ATOM 0 HA VAL A 91 27.076 -7.878 10.261 1.00 10.32 H new ATOM 0 HB VAL A 91 26.613 -10.682 9.394 1.00 21.21 H new ATOM 0 HG11 VAL A 91 28.260 -9.857 7.584 1.00 2.12 H new ATOM 0 HG12 VAL A 91 26.840 -8.792 7.722 1.00 2.12 H new ATOM 0 HG13 VAL A 91 28.385 -8.317 8.467 1.00 2.12 H new ATOM 0 HG21 VAL A 91 28.957 -11.267 9.385 1.00 1.15 H new ATOM 0 HG22 VAL A 91 29.301 -9.840 10.391 1.00 1.15 H new ATOM 0 HG23 VAL A 91 28.247 -11.133 11.012 1.00 1.15 H new ATOM 971 N LYS A 92 24.268 -9.663 10.560 1.00 52.22 N ATOM 972 CA LYS A 92 22.831 -9.715 10.327 1.00 10.21 C ATOM 973 C LYS A 92 22.205 -8.379 10.695 1.00 63.53 C ATOM 974 O LYS A 92 21.482 -7.803 9.882 1.00 25.15 O ATOM 975 CB LYS A 92 22.271 -10.890 11.142 1.00 2.14 C ATOM 976 CG LYS A 92 20.751 -10.938 11.303 1.00 22.22 C ATOM 977 CD LYS A 92 19.973 -10.986 9.985 1.00 24.33 C ATOM 978 CE LYS A 92 18.560 -11.542 10.209 1.00 12.21 C ATOM 979 NZ LYS A 92 18.575 -13.000 10.462 1.00 64.44 N1+ ATOM 0 H LYS A 92 24.589 -10.374 11.217 1.00 52.22 H new ATOM 0 HA LYS A 92 22.594 -9.883 9.276 1.00 10.21 H new ATOM 0 HB2 LYS A 92 22.595 -11.818 10.671 1.00 2.14 H new ATOM 0 HB3 LYS A 92 22.720 -10.863 12.135 1.00 2.14 H new ATOM 0 HG2 LYS A 92 20.489 -11.814 11.897 1.00 22.22 H new ATOM 0 HG3 LYS A 92 20.430 -10.062 11.868 1.00 22.22 H new ATOM 0 HD2 LYS A 92 19.912 -9.986 9.556 1.00 24.33 H new ATOM 0 HD3 LYS A 92 20.505 -11.609 9.266 1.00 24.33 H new ATOM 0 HE2 LYS A 92 18.099 -11.031 11.054 1.00 12.21 H new ATOM 0 HE3 LYS A 92 17.944 -11.331 9.335 1.00 12.21 H new ATOM 0 HZ1 LYS A 92 17.623 -13.389 10.307 1.00 64.44 H new ATOM 0 HZ2 LYS A 92 19.246 -13.458 9.813 1.00 64.44 H new ATOM 0 HZ3 LYS A 92 18.866 -13.179 11.444 1.00 64.44 H new ATOM 993 N ALA A 93 22.484 -7.882 11.900 1.00 14.43 N ATOM 994 CA ALA A 93 21.967 -6.604 12.347 1.00 5.35 C ATOM 995 C ALA A 93 22.464 -5.482 11.439 1.00 41.01 C ATOM 996 O ALA A 93 21.680 -4.598 11.095 1.00 30.14 O ATOM 997 CB ALA A 93 22.374 -6.345 13.799 1.00 70.10 C ATOM 0 H ALA A 93 23.072 -8.357 12.585 1.00 14.43 H new ATOM 0 HA ALA A 93 20.879 -6.630 12.294 1.00 5.35 H new ATOM 0 HB1 ALA A 93 21.979 -5.382 14.121 1.00 70.10 H new ATOM 0 HB2 ALA A 93 21.972 -7.133 14.436 1.00 70.10 H new ATOM 0 HB3 ALA A 93 23.461 -6.335 13.876 1.00 70.10 H new ATOM 1003 N ALA A 94 23.736 -5.533 11.029 1.00 11.35 N ATOM 1004 CA ALA A 94 24.324 -4.556 10.131 1.00 63.34 C ATOM 1005 C ALA A 94 23.540 -4.495 8.825 1.00 1.33 C ATOM 1006 O ALA A 94 23.113 -3.407 8.436 1.00 14.01 O ATOM 1007 CB ALA A 94 25.807 -4.857 9.877 1.00 3.35 C ATOM 0 H ALA A 94 24.385 -6.264 11.319 1.00 11.35 H new ATOM 0 HA ALA A 94 24.268 -3.577 10.607 1.00 63.34 H new ATOM 0 HB1 ALA A 94 26.220 -4.108 9.201 1.00 3.35 H new ATOM 0 HB2 ALA A 94 26.350 -4.832 10.822 1.00 3.35 H new ATOM 0 HB3 ALA A 94 25.906 -5.845 9.428 1.00 3.35 H new ATOM 1013 N TYR A 95 23.334 -5.651 8.189 1.00 43.13 N ATOM 1014 CA TYR A 95 22.596 -5.805 6.945 1.00 70.31 C ATOM 1015 C TYR A 95 21.185 -5.244 7.084 1.00 24.44 C ATOM 1016 O TYR A 95 20.751 -4.458 6.244 1.00 71.53 O ATOM 1017 CB TYR A 95 22.557 -7.288 6.540 1.00 71.11 C ATOM 1018 CG TYR A 95 21.764 -7.536 5.272 1.00 45.22 C ATOM 1019 CD1 TYR A 95 22.385 -7.383 4.021 1.00 31.13 C ATOM 1020 CD2 TYR A 95 20.394 -7.869 5.341 1.00 22.44 C ATOM 1021 CE1 TYR A 95 21.642 -7.537 2.840 1.00 14.41 C ATOM 1022 CE2 TYR A 95 19.651 -8.040 4.155 1.00 50.21 C ATOM 1023 CZ TYR A 95 20.271 -7.853 2.898 1.00 50.04 C ATOM 1024 OH TYR A 95 19.568 -7.967 1.738 1.00 23.53 O ATOM 0 H TYR A 95 23.693 -6.537 8.545 1.00 43.13 H new ATOM 0 HA TYR A 95 23.104 -5.243 6.162 1.00 70.31 H new ATOM 0 HB2 TYR A 95 23.576 -7.648 6.400 1.00 71.11 H new ATOM 0 HB3 TYR A 95 22.122 -7.870 7.353 1.00 71.11 H new ATOM 0 HD1 TYR A 95 23.437 -7.146 3.968 1.00 31.13 H new ATOM 0 HD2 TYR A 95 19.915 -7.993 6.301 1.00 22.44 H new ATOM 0 HE1 TYR A 95 22.124 -7.412 1.882 1.00 14.41 H new ATOM 0 HE2 TYR A 95 18.608 -8.314 4.207 1.00 50.21 H new ATOM 0 HH TYR A 95 18.636 -8.190 1.941 1.00 23.53 H new ATOM 1034 N GLU A 96 20.453 -5.634 8.127 1.00 61.22 N ATOM 1035 CA GLU A 96 19.086 -5.178 8.345 1.00 74.12 C ATOM 1036 C GLU A 96 19.039 -3.661 8.493 1.00 43.00 C ATOM 1037 O GLU A 96 18.308 -2.987 7.755 1.00 12.45 O ATOM 1038 CB GLU A 96 18.493 -5.861 9.579 1.00 33.13 C ATOM 1039 CG GLU A 96 18.062 -7.295 9.282 1.00 52.23 C ATOM 1040 CD GLU A 96 17.291 -7.918 10.448 1.00 3.01 C ATOM 1041 OE1 GLU A 96 17.614 -7.656 11.636 1.00 44.10 O1- ATOM 1042 OE2 GLU A 96 16.339 -8.667 10.154 1.00 33.11 O ATOM 0 H GLU A 96 20.794 -6.275 8.843 1.00 61.22 H new ATOM 0 HA GLU A 96 18.487 -5.450 7.476 1.00 74.12 H new ATOM 0 HB2 GLU A 96 19.229 -5.862 10.383 1.00 33.13 H new ATOM 0 HB3 GLU A 96 17.635 -5.290 9.933 1.00 33.13 H new ATOM 0 HG2 GLU A 96 17.439 -7.308 8.388 1.00 52.23 H new ATOM 0 HG3 GLU A 96 18.942 -7.900 9.066 1.00 52.23 H new ATOM 1049 N ALA A 97 19.835 -3.131 9.425 1.00 62.21 N ATOM 1050 CA ALA A 97 19.911 -1.713 9.706 1.00 12.44 C ATOM 1051 C ALA A 97 20.223 -0.943 8.423 1.00 44.22 C ATOM 1052 O ALA A 97 19.525 0.028 8.138 1.00 25.34 O ATOM 1053 CB ALA A 97 20.949 -1.448 10.803 1.00 71.34 C ATOM 0 H ALA A 97 20.452 -3.694 10.011 1.00 62.21 H new ATOM 0 HA ALA A 97 18.948 -1.361 10.076 1.00 12.44 H new ATOM 0 HB1 ALA A 97 20.998 -0.378 11.007 1.00 71.34 H new ATOM 0 HB2 ALA A 97 20.662 -1.977 11.711 1.00 71.34 H new ATOM 0 HB3 ALA A 97 21.926 -1.800 10.472 1.00 71.34 H new ATOM 1059 N ALA A 98 21.219 -1.389 7.650 1.00 23.11 N ATOM 1060 CA ALA A 98 21.657 -0.784 6.399 1.00 2.13 C ATOM 1061 C ALA A 98 20.556 -0.855 5.340 1.00 11.04 C ATOM 1062 O ALA A 98 20.321 0.128 4.640 1.00 1.22 O ATOM 1063 CB ALA A 98 22.917 -1.499 5.894 1.00 3.42 C ATOM 0 H ALA A 98 21.762 -2.217 7.894 1.00 23.11 H new ATOM 0 HA ALA A 98 21.883 0.266 6.584 1.00 2.13 H new ATOM 0 HB1 ALA A 98 23.243 -1.045 4.958 1.00 3.42 H new ATOM 0 HB2 ALA A 98 23.709 -1.408 6.637 1.00 3.42 H new ATOM 0 HB3 ALA A 98 22.695 -2.553 5.728 1.00 3.42 H new ATOM 1069 N PHE A 99 19.873 -1.991 5.211 1.00 30.15 N ATOM 1070 CA PHE A 99 18.862 -2.192 4.185 1.00 53.40 C ATOM 1071 C PHE A 99 17.716 -1.211 4.381 1.00 24.15 C ATOM 1072 O PHE A 99 17.384 -0.462 3.462 1.00 72.43 O ATOM 1073 CB PHE A 99 18.390 -3.649 4.192 1.00 64.10 C ATOM 1074 CG PHE A 99 17.440 -3.952 3.050 1.00 34.44 C ATOM 1075 CD1 PHE A 99 17.963 -4.301 1.791 1.00 24.11 C ATOM 1076 CD2 PHE A 99 16.049 -3.800 3.211 1.00 41.02 C ATOM 1077 CE1 PHE A 99 17.103 -4.479 0.695 1.00 23.12 C ATOM 1078 CE2 PHE A 99 15.189 -3.993 2.115 1.00 2.03 C ATOM 1079 CZ PHE A 99 15.715 -4.324 0.853 1.00 13.04 C ATOM 0 H PHE A 99 20.009 -2.798 5.819 1.00 30.15 H new ATOM 0 HA PHE A 99 19.291 -1.995 3.203 1.00 53.40 H new ATOM 0 HB2 PHE A 99 19.255 -4.309 4.127 1.00 64.10 H new ATOM 0 HB3 PHE A 99 17.896 -3.864 5.139 1.00 64.10 H new ATOM 0 HD1 PHE A 99 19.028 -4.432 1.667 1.00 24.11 H new ATOM 0 HD2 PHE A 99 15.643 -3.535 4.176 1.00 41.02 H new ATOM 0 HE1 PHE A 99 17.509 -4.736 -0.272 1.00 23.12 H new ATOM 0 HE2 PHE A 99 14.122 -3.887 2.243 1.00 2.03 H new ATOM 0 HZ PHE A 99 15.055 -4.458 0.009 1.00 13.04 H new ATOM 1089 N ASN A 100 17.139 -1.161 5.589 1.00 5.14 N ATOM 1090 CA ASN A 100 16.092 -0.190 5.865 1.00 5.33 C ATOM 1091 C ASN A 100 16.634 1.214 5.737 1.00 13.35 C ATOM 1092 O ASN A 100 15.915 2.113 5.300 1.00 74.51 O ATOM 1093 CB ASN A 100 15.580 -0.303 7.294 1.00 33.25 C ATOM 1094 CG ASN A 100 15.000 -1.653 7.625 1.00 25.12 C ATOM 1095 OD1 ASN A 100 14.116 -2.165 6.941 1.00 50.33 O ATOM 1096 ND2 ASN A 100 15.540 -2.229 8.673 1.00 32.44 N ATOM 0 H ASN A 100 17.378 -1.771 6.371 1.00 5.14 H new ATOM 0 HA ASN A 100 15.294 -0.392 5.151 1.00 5.33 H new ATOM 0 HB2 ASN A 100 16.399 -0.091 7.982 1.00 33.25 H new ATOM 0 HB3 ASN A 100 14.819 0.460 7.459 1.00 33.25 H new ATOM 0 HD21 ASN A 100 15.229 -3.156 8.962 1.00 32.44 H new ATOM 0 HD22 ASN A 100 16.271 -1.749 9.199 1.00 32.44 H new ATOM 1103 N ASN A 101 17.882 1.414 6.178 1.00 22.31 N ATOM 1104 CA ASN A 101 18.460 2.729 6.263 1.00 31.51 C ATOM 1105 C ASN A 101 18.494 3.338 4.863 1.00 2.45 C ATOM 1106 O ASN A 101 18.000 4.449 4.680 1.00 71.12 O ATOM 1107 CB ASN A 101 19.866 2.683 6.874 1.00 54.23 C ATOM 1108 CG ASN A 101 20.685 3.929 6.606 1.00 63.23 C ATOM 1109 OD1 ASN A 101 20.628 4.887 7.375 1.00 1.25 O ATOM 1110 ND2 ASN A 101 21.501 3.920 5.571 1.00 21.33 N ATOM 0 H ASN A 101 18.503 0.664 6.480 1.00 22.31 H new ATOM 0 HA ASN A 101 17.849 3.349 6.919 1.00 31.51 H new ATOM 0 HB2 ASN A 101 19.780 2.539 7.951 1.00 54.23 H new ATOM 0 HB3 ASN A 101 20.397 1.817 6.478 1.00 54.23 H new ATOM 0 HD21 ASN A 101 22.106 4.721 5.392 1.00 21.33 H new ATOM 0 HD22 ASN A 101 21.527 3.112 4.949 1.00 21.33 H new ATOM 1117 N ALA A 102 19.045 2.588 3.900 1.00 13.02 N ATOM 1118 CA ALA A 102 19.165 2.967 2.502 1.00 61.10 C ATOM 1119 C ALA A 102 17.786 3.143 1.897 1.00 65.54 C ATOM 1120 O ALA A 102 17.488 4.213 1.381 1.00 65.04 O ATOM 1121 CB ALA A 102 19.940 1.909 1.711 1.00 65.30 C ATOM 0 H ALA A 102 19.433 1.664 4.090 1.00 13.02 H new ATOM 0 HA ALA A 102 19.713 3.908 2.450 1.00 61.10 H new ATOM 0 HB1 ALA A 102 20.015 2.217 0.668 1.00 65.30 H new ATOM 0 HB2 ALA A 102 20.940 1.801 2.131 1.00 65.30 H new ATOM 0 HB3 ALA A 102 19.417 0.955 1.770 1.00 65.30 H new ATOM 1127 N PHE A 103 16.930 2.119 1.966 1.00 45.42 N ATOM 1128 CA PHE A 103 15.636 2.171 1.299 1.00 32.11 C ATOM 1129 C PHE A 103 14.825 3.364 1.789 1.00 52.20 C ATOM 1130 O PHE A 103 14.275 4.115 0.980 1.00 44.54 O ATOM 1131 CB PHE A 103 14.876 0.858 1.507 1.00 43.22 C ATOM 1132 CG PHE A 103 13.593 0.800 0.704 1.00 33.13 C ATOM 1133 CD1 PHE A 103 12.411 1.390 1.193 1.00 13.44 C ATOM 1134 CD2 PHE A 103 13.597 0.192 -0.563 1.00 10.05 C ATOM 1135 CE1 PHE A 103 11.247 1.386 0.409 1.00 50.42 C ATOM 1136 CE2 PHE A 103 12.431 0.186 -1.347 1.00 32.25 C ATOM 1137 CZ PHE A 103 11.263 0.797 -0.864 1.00 5.54 C ATOM 0 H PHE A 103 17.112 1.253 2.474 1.00 45.42 H new ATOM 0 HA PHE A 103 15.800 2.300 0.229 1.00 32.11 H new ATOM 0 HB2 PHE A 103 15.516 0.022 1.225 1.00 43.22 H new ATOM 0 HB3 PHE A 103 14.645 0.739 2.565 1.00 43.22 H new ATOM 0 HD1 PHE A 103 12.401 1.846 2.172 1.00 13.44 H new ATOM 0 HD2 PHE A 103 14.499 -0.272 -0.935 1.00 10.05 H new ATOM 0 HE1 PHE A 103 10.340 1.836 0.785 1.00 50.42 H new ATOM 0 HE2 PHE A 103 12.433 -0.287 -2.318 1.00 32.25 H new ATOM 0 HZ PHE A 103 10.373 0.814 -1.475 1.00 5.54 H new ATOM 1147 N ASN A 104 14.770 3.588 3.109 1.00 61.33 N ATOM 1148 CA ASN A 104 14.110 4.783 3.593 1.00 32.41 C ATOM 1149 C ASN A 104 14.842 6.031 3.124 1.00 50.30 C ATOM 1150 O ASN A 104 14.157 6.988 2.802 1.00 14.21 O ATOM 1151 CB ASN A 104 13.923 4.834 5.108 1.00 14.55 C ATOM 1152 CG ASN A 104 13.015 6.023 5.422 1.00 13.24 C ATOM 1153 OD1 ASN A 104 11.794 5.949 5.316 1.00 65.44 O ATOM 1154 ND2 ASN A 104 13.573 7.186 5.732 1.00 65.12 N ATOM 0 H ASN A 104 15.161 2.978 3.827 1.00 61.33 H new ATOM 0 HA ASN A 104 13.109 4.747 3.164 1.00 32.41 H new ATOM 0 HB2 ASN A 104 13.479 3.907 5.470 1.00 14.55 H new ATOM 0 HB3 ASN A 104 14.885 4.944 5.609 1.00 14.55 H new ATOM 0 HD21 ASN A 104 12.989 8.009 5.880 1.00 65.12 H new ATOM 0 HD22 ASN A 104 14.586 7.257 5.822 1.00 65.12 H new ATOM 1161 N ALA A 105 16.175 6.066 3.084 1.00 41.14 N ATOM 1162 CA ALA A 105 16.932 7.238 2.655 1.00 43.32 C ATOM 1163 C ALA A 105 16.560 7.658 1.235 1.00 72.30 C ATOM 1164 O ALA A 105 16.248 8.833 1.032 1.00 12.15 O ATOM 1165 CB ALA A 105 18.437 6.984 2.757 1.00 43.10 C ATOM 0 H ALA A 105 16.762 5.275 3.351 1.00 41.14 H new ATOM 0 HA ALA A 105 16.671 8.056 3.326 1.00 43.32 H new ATOM 0 HB1 ALA A 105 18.979 7.872 2.432 1.00 43.10 H new ATOM 0 HB2 ALA A 105 18.699 6.758 3.791 1.00 43.10 H new ATOM 0 HB3 ALA A 105 18.708 6.141 2.121 1.00 43.10 H new ATOM 1171 N VAL A 106 16.579 6.739 0.264 1.00 70.32 N ATOM 1172 CA VAL A 106 16.225 7.061 -1.116 1.00 1.44 C ATOM 1173 C VAL A 106 14.747 7.464 -1.191 1.00 22.12 C ATOM 1174 O VAL A 106 14.428 8.517 -1.749 1.00 31.15 O ATOM 1175 CB VAL A 106 16.626 5.924 -2.095 1.00 64.14 C ATOM 1176 CG1 VAL A 106 16.192 4.508 -1.701 1.00 51.11 C ATOM 1177 CG2 VAL A 106 16.142 6.230 -3.522 1.00 63.33 C ATOM 0 H VAL A 106 16.837 5.764 0.413 1.00 70.32 H new ATOM 0 HA VAL A 106 16.804 7.923 -1.448 1.00 1.44 H new ATOM 0 HB VAL A 106 17.715 5.915 -2.043 1.00 64.14 H new ATOM 0 HG11 VAL A 106 16.528 3.800 -2.459 1.00 51.11 H new ATOM 0 HG12 VAL A 106 16.634 4.246 -0.739 1.00 51.11 H new ATOM 0 HG13 VAL A 106 15.105 4.469 -1.624 1.00 51.11 H new ATOM 0 HG21 VAL A 106 16.436 5.418 -4.188 1.00 63.33 H new ATOM 0 HG22 VAL A 106 15.056 6.327 -3.525 1.00 63.33 H new ATOM 0 HG23 VAL A 106 16.590 7.162 -3.866 1.00 63.33 H new ATOM 1187 N ARG A 107 13.836 6.683 -0.594 1.00 62.12 N ATOM 1188 CA ARG A 107 12.409 7.022 -0.602 1.00 22.01 C ATOM 1189 C ARG A 107 12.231 8.413 -0.004 1.00 23.15 C ATOM 1190 O ARG A 107 11.612 9.272 -0.616 1.00 72.31 O ATOM 1191 CB ARG A 107 11.588 5.922 0.105 1.00 64.23 C ATOM 1192 CG ARG A 107 10.192 6.342 0.608 1.00 1.25 C ATOM 1193 CD ARG A 107 10.068 6.288 2.137 1.00 44.14 C ATOM 1194 NE ARG A 107 10.151 4.924 2.692 1.00 65.01 N ATOM 1195 CZ ARG A 107 9.155 4.027 2.765 1.00 5.14 C ATOM 1196 NH1 ARG A 107 7.986 4.241 2.175 1.00 13.41 N1+ ATOM 1197 NH2 ARG A 107 9.327 2.917 3.458 1.00 54.32 N ATOM 0 H ARG A 107 14.061 5.818 -0.103 1.00 62.12 H new ATOM 0 HA ARG A 107 12.023 7.059 -1.621 1.00 22.01 H new ATOM 0 HB2 ARG A 107 11.468 5.086 -0.584 1.00 64.23 H new ATOM 0 HB3 ARG A 107 12.164 5.555 0.955 1.00 64.23 H new ATOM 0 HG2 ARG A 107 9.978 7.355 0.266 1.00 1.25 H new ATOM 0 HG3 ARG A 107 9.440 5.690 0.164 1.00 1.25 H new ATOM 0 HD2 ARG A 107 10.856 6.898 2.578 1.00 44.14 H new ATOM 0 HD3 ARG A 107 9.117 6.733 2.431 1.00 44.14 H new ATOM 0 HE ARG A 107 11.058 4.633 3.058 1.00 65.01 H new ATOM 0 HH11 ARG A 107 7.829 5.102 1.652 1.00 13.41 H new ATOM 0 HH12 ARG A 107 7.244 3.544 2.245 1.00 13.41 H new ATOM 0 HH21 ARG A 107 10.213 2.745 3.934 1.00 54.32 H new ATOM 0 HH22 ARG A 107 8.574 2.231 3.518 1.00 54.32 H new ATOM 1211 N ASN A 108 12.753 8.650 1.192 1.00 73.13 N ATOM 1212 CA ASN A 108 12.574 9.878 1.942 1.00 32.03 C ATOM 1213 C ASN A 108 13.120 11.073 1.179 1.00 2.24 C ATOM 1214 O ASN A 108 12.411 12.072 1.060 1.00 64.23 O ATOM 1215 CB ASN A 108 13.257 9.792 3.309 1.00 70.34 C ATOM 1216 CG ASN A 108 13.326 11.143 3.994 1.00 3.14 C ATOM 1217 OD1 ASN A 108 14.415 11.656 4.213 1.00 41.11 O ATOM 1218 ND2 ASN A 108 12.201 11.733 4.350 1.00 62.23 N ATOM 0 H ASN A 108 13.332 7.967 1.680 1.00 73.13 H new ATOM 0 HA ASN A 108 11.502 10.012 2.088 1.00 32.03 H new ATOM 0 HB2 ASN A 108 12.713 9.091 3.943 1.00 70.34 H new ATOM 0 HB3 ASN A 108 14.265 9.395 3.187 1.00 70.34 H new ATOM 0 HD21 ASN A 108 12.226 12.638 4.819 1.00 62.23 H new ATOM 0 HD22 ASN A 108 11.306 11.284 4.156 1.00 62.23 H new ATOM 1225 N LYS A 109 14.362 10.995 0.681 1.00 1.22 N ATOM 1226 CA LYS A 109 14.948 12.124 -0.036 1.00 71.24 C ATOM 1227 C LYS A 109 14.066 12.482 -1.221 1.00 74.10 C ATOM 1228 O LYS A 109 13.748 13.659 -1.416 1.00 60.34 O ATOM 1229 CB LYS A 109 16.423 11.874 -0.415 1.00 45.50 C ATOM 1230 CG LYS A 109 16.708 11.011 -1.643 1.00 54.31 C ATOM 1231 CD LYS A 109 18.212 10.877 -1.889 1.00 22.04 C ATOM 1232 CE LYS A 109 18.422 9.995 -3.124 1.00 45.43 C ATOM 1233 NZ LYS A 109 19.760 10.161 -3.716 1.00 2.44 N1+ ATOM 0 H LYS A 109 14.966 10.177 0.761 1.00 1.22 H new ATOM 0 HA LYS A 109 14.980 12.990 0.625 1.00 71.24 H new ATOM 0 HB2 LYS A 109 16.898 12.843 -0.570 1.00 45.50 H new ATOM 0 HB3 LYS A 109 16.915 11.411 0.441 1.00 45.50 H new ATOM 0 HG2 LYS A 109 16.270 10.022 -1.505 1.00 54.31 H new ATOM 0 HG3 LYS A 109 16.232 11.452 -2.519 1.00 54.31 H new ATOM 0 HD2 LYS A 109 18.660 11.859 -2.043 1.00 22.04 H new ATOM 0 HD3 LYS A 109 18.701 10.436 -1.020 1.00 22.04 H new ATOM 0 HE2 LYS A 109 18.277 8.950 -2.849 1.00 45.43 H new ATOM 0 HE3 LYS A 109 17.666 10.236 -3.871 1.00 45.43 H new ATOM 0 HZ1 LYS A 109 19.851 9.543 -4.548 1.00 2.44 H new ATOM 0 HZ2 LYS A 109 19.891 11.151 -4.005 1.00 2.44 H new ATOM 0 HZ3 LYS A 109 20.484 9.906 -3.014 1.00 2.44 H new ATOM 1247 N TYR A 110 13.659 11.458 -1.969 1.00 31.01 N ATOM 1248 CA TYR A 110 12.861 11.612 -3.155 1.00 21.11 C ATOM 1249 C TYR A 110 11.519 12.246 -2.791 1.00 63.24 C ATOM 1250 O TYR A 110 11.217 13.334 -3.270 1.00 0.12 O ATOM 1251 CB TYR A 110 12.739 10.261 -3.868 1.00 22.22 C ATOM 1252 CG TYR A 110 12.159 10.447 -5.240 1.00 21.25 C ATOM 1253 CD1 TYR A 110 12.968 10.995 -6.251 1.00 65.01 C ATOM 1254 CD2 TYR A 110 10.803 10.180 -5.477 1.00 43.41 C ATOM 1255 CE1 TYR A 110 12.404 11.353 -7.483 1.00 64.11 C ATOM 1256 CE2 TYR A 110 10.238 10.533 -6.711 1.00 23.23 C ATOM 1257 CZ TYR A 110 11.024 11.159 -7.700 1.00 32.03 C ATOM 1258 OH TYR A 110 10.444 11.659 -8.820 1.00 32.13 O ATOM 0 H TYR A 110 13.885 10.487 -1.753 1.00 31.01 H new ATOM 0 HA TYR A 110 13.337 12.291 -3.862 1.00 21.11 H new ATOM 0 HB2 TYR A 110 13.720 9.791 -3.941 1.00 22.22 H new ATOM 0 HB3 TYR A 110 12.106 9.591 -3.286 1.00 22.22 H new ATOM 0 HD1 TYR A 110 14.024 11.140 -6.078 1.00 65.01 H new ATOM 0 HD2 TYR A 110 10.199 9.707 -4.716 1.00 43.41 H new ATOM 0 HE1 TYR A 110 13.022 11.775 -8.262 1.00 64.11 H new ATOM 0 HE2 TYR A 110 9.196 10.324 -6.905 1.00 23.23 H new ATOM 0 HH TYR A 110 9.489 11.439 -8.820 1.00 32.13 H new ATOM 1268 N VAL A 111 10.735 11.629 -1.904 1.00 25.22 N ATOM 1269 CA VAL A 111 9.384 12.101 -1.613 1.00 73.22 C ATOM 1270 C VAL A 111 9.406 13.498 -1.016 1.00 1.41 C ATOM 1271 O VAL A 111 8.572 14.303 -1.415 1.00 61.12 O ATOM 1272 CB VAL A 111 8.583 11.116 -0.743 1.00 12.42 C ATOM 1273 CG1 VAL A 111 8.517 9.758 -1.423 1.00 14.44 C ATOM 1274 CG2 VAL A 111 9.049 11.016 0.713 1.00 21.44 C ATOM 0 H VAL A 111 11.014 10.802 -1.376 1.00 25.22 H new ATOM 0 HA VAL A 111 8.858 12.156 -2.566 1.00 73.22 H new ATOM 0 HB VAL A 111 7.576 11.527 -0.663 1.00 12.42 H new ATOM 0 HG11 VAL A 111 7.948 9.067 -0.801 1.00 14.44 H new ATOM 0 HG12 VAL A 111 8.029 9.860 -2.392 1.00 14.44 H new ATOM 0 HG13 VAL A 111 9.527 9.372 -1.564 1.00 14.44 H new ATOM 0 HG21 VAL A 111 8.425 10.299 1.246 1.00 21.44 H new ATOM 0 HG22 VAL A 111 10.087 10.685 0.741 1.00 21.44 H new ATOM 0 HG23 VAL A 111 8.966 11.993 1.189 1.00 21.44 H new ATOM 1284 N GLN A 112 10.341 13.825 -0.111 1.00 51.10 N ATOM 1285 CA GLN A 112 10.389 15.176 0.422 1.00 21.45 C ATOM 1286 C GLN A 112 10.717 16.163 -0.695 1.00 42.51 C ATOM 1287 O GLN A 112 10.028 17.173 -0.784 1.00 31.33 O ATOM 1288 CB GLN A 112 11.330 15.321 1.634 1.00 23.25 C ATOM 1289 CG GLN A 112 10.802 14.707 2.947 1.00 51.41 C ATOM 1290 CD GLN A 112 9.331 15.047 3.204 1.00 24.44 C ATOM 1291 OE1 GLN A 112 8.443 14.274 2.842 1.00 21.03 O ATOM 1292 NE2 GLN A 112 9.036 16.211 3.763 1.00 63.23 N ATOM 0 H GLN A 112 11.050 13.188 0.252 1.00 51.10 H new ATOM 0 HA GLN A 112 9.399 15.412 0.812 1.00 21.45 H new ATOM 0 HB2 GLN A 112 12.285 14.855 1.391 1.00 23.25 H new ATOM 0 HB3 GLN A 112 11.525 16.381 1.799 1.00 23.25 H new ATOM 0 HG2 GLN A 112 10.920 13.624 2.911 1.00 51.41 H new ATOM 0 HG3 GLN A 112 11.405 15.066 3.781 1.00 51.41 H new ATOM 0 HE21 GLN A 112 9.784 16.840 4.057 1.00 63.23 H new ATOM 0 HE22 GLN A 112 8.061 16.479 3.899 1.00 63.23 H new ATOM 1301 N ARG A 113 11.682 15.884 -1.587 1.00 35.15 N ATOM 1302 CA ARG A 113 11.974 16.847 -2.654 1.00 20.13 C ATOM 1303 C ARG A 113 10.759 16.981 -3.581 1.00 4.22 C ATOM 1304 O ARG A 113 10.367 18.094 -3.928 1.00 54.22 O ATOM 1305 CB ARG A 113 13.304 16.534 -3.376 1.00 53.33 C ATOM 1306 CG ARG A 113 13.272 15.726 -4.680 1.00 43.50 C ATOM 1307 CD ARG A 113 14.705 15.402 -5.121 1.00 41.30 C ATOM 1308 NE ARG A 113 14.773 15.021 -6.537 1.00 25.23 N ATOM 1309 CZ ARG A 113 15.339 13.942 -7.084 1.00 53.31 C ATOM 1310 NH1 ARG A 113 15.930 13.003 -6.346 1.00 63.32 N1+ ATOM 1311 NH2 ARG A 113 15.309 13.823 -8.400 1.00 24.25 N ATOM 0 H ARG A 113 12.250 15.037 -1.592 1.00 35.15 H new ATOM 0 HA ARG A 113 12.140 17.831 -2.215 1.00 20.13 H new ATOM 0 HB2 ARG A 113 13.793 17.484 -3.590 1.00 53.33 H new ATOM 0 HB3 ARG A 113 13.942 15.998 -2.673 1.00 53.33 H new ATOM 0 HG2 ARG A 113 12.709 14.804 -4.535 1.00 43.50 H new ATOM 0 HG3 ARG A 113 12.761 16.293 -5.458 1.00 43.50 H new ATOM 0 HD2 ARG A 113 15.342 16.269 -4.948 1.00 41.30 H new ATOM 0 HD3 ARG A 113 15.098 14.591 -4.508 1.00 41.30 H new ATOM 0 HE ARG A 113 14.329 15.666 -7.190 1.00 25.23 H new ATOM 0 HH11 ARG A 113 15.960 13.096 -5.331 1.00 63.32 H new ATOM 0 HH12 ARG A 113 16.353 12.191 -6.796 1.00 63.32 H new ATOM 0 HH21 ARG A 113 14.862 14.544 -8.967 1.00 24.25 H new ATOM 0 HH22 ARG A 113 15.732 13.011 -8.848 1.00 24.25 H new ATOM 1325 N PHE A 114 10.104 15.863 -3.911 1.00 73.42 N ATOM 1326 CA PHE A 114 8.943 15.834 -4.787 1.00 31.34 C ATOM 1327 C PHE A 114 7.780 16.615 -4.171 1.00 71.43 C ATOM 1328 O PHE A 114 7.252 17.524 -4.807 1.00 74.21 O ATOM 1329 CB PHE A 114 8.553 14.387 -5.138 1.00 15.13 C ATOM 1330 CG PHE A 114 7.705 14.274 -6.395 1.00 52.32 C ATOM 1331 CD1 PHE A 114 8.239 14.732 -7.616 1.00 4.44 C ATOM 1332 CD2 PHE A 114 6.412 13.707 -6.372 1.00 11.34 C ATOM 1333 CE1 PHE A 114 7.484 14.675 -8.800 1.00 40.41 C ATOM 1334 CE2 PHE A 114 5.652 13.679 -7.558 1.00 72.20 C ATOM 1335 CZ PHE A 114 6.179 14.162 -8.767 1.00 0.53 C ATOM 0 H PHE A 114 10.375 14.942 -3.568 1.00 73.42 H new ATOM 0 HA PHE A 114 9.202 16.328 -5.723 1.00 31.34 H new ATOM 0 HB2 PHE A 114 9.460 13.796 -5.267 1.00 15.13 H new ATOM 0 HB3 PHE A 114 8.006 13.953 -4.301 1.00 15.13 H new ATOM 0 HD1 PHE A 114 9.242 15.132 -7.642 1.00 4.44 H new ATOM 0 HD2 PHE A 114 6.010 13.300 -5.456 1.00 11.34 H new ATOM 0 HE1 PHE A 114 7.906 15.024 -9.730 1.00 40.41 H new ATOM 0 HE2 PHE A 114 4.649 13.280 -7.537 1.00 72.20 H new ATOM 0 HZ PHE A 114 5.582 14.139 -9.667 1.00 0.53 H new ATOM 1345 N GLN A 115 7.379 16.311 -2.931 1.00 51.13 N ATOM 1346 CA GLN A 115 6.318 17.074 -2.288 1.00 44.42 C ATOM 1347 C GLN A 115 6.719 18.537 -2.142 1.00 33.15 C ATOM 1348 O GLN A 115 5.888 19.391 -2.412 1.00 23.02 O ATOM 1349 CB GLN A 115 5.762 16.440 -0.998 1.00 73.31 C ATOM 1350 CG GLN A 115 6.661 16.322 0.241 1.00 24.05 C ATOM 1351 CD GLN A 115 5.886 16.542 1.547 1.00 31.21 C ATOM 1352 OE1 GLN A 115 5.320 17.602 1.778 1.00 61.34 O ATOM 1353 NE2 GLN A 115 5.848 15.567 2.438 1.00 22.32 N ATOM 0 H GLN A 115 7.768 15.556 -2.367 1.00 51.13 H new ATOM 0 HA GLN A 115 5.458 17.040 -2.957 1.00 44.42 H new ATOM 0 HB2 GLN A 115 4.881 17.012 -0.708 1.00 73.31 H new ATOM 0 HB3 GLN A 115 5.421 15.436 -1.250 1.00 73.31 H new ATOM 0 HG2 GLN A 115 7.124 15.336 0.258 1.00 24.05 H new ATOM 0 HG3 GLN A 115 7.468 17.052 0.173 1.00 24.05 H new ATOM 0 HE21 GLN A 115 6.319 14.683 2.247 1.00 22.32 H new ATOM 0 HE22 GLN A 115 5.347 15.699 3.317 1.00 22.32 H new