USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=10 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 X(o=0,f=0) USER MOD Single : A 53 TYR OH : rot -133:sc= 0.21 USER MOD Single : A 56 GLN :FLIP amide:sc= -0.254 F(o=-0.85,f=-0.25) USER MOD Single : A 57 HIS : no HE2:sc= -0.173 X(o=-0.17,f=-0.14) 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= -0.0874 X(o=-0.087,f=0) USER MOD Single : A 87 ASN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ 173:sc= -0.0136 (180deg=-0.0626) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= -0.477 X(o=-0.48,f=-0.026) USER MOD Single : A 101 ASN : amide:sc=-0.00925 X(o=-0.0093,f=0) USER MOD Single : A 104 ASN :FLIP amide:sc= -0.118 F(o=-1.3,f=-0.12) USER MOD Single : A 108 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot 169:sc= 1.29 USER MOD Single : A 112 GLN : amide:sc= -0.48 X(o=-0.48,f=0) USER MOD Single : A 115 GLN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.393 9.444 -0.770 1.00 41.31 N ATOM 394 CA VAL A 50 2.794 9.247 -1.152 1.00 71.42 C ATOM 395 C VAL A 50 2.994 7.797 -1.639 1.00 53.54 C ATOM 396 O VAL A 50 3.848 7.546 -2.499 1.00 41.55 O ATOM 397 CB VAL A 50 3.684 9.629 0.055 1.00 34.22 C ATOM 398 CG1 VAL A 50 5.161 9.276 -0.128 1.00 22.31 C ATOM 399 CG2 VAL A 50 3.564 11.129 0.369 1.00 62.41 C ATOM 0 HA VAL A 50 3.083 9.889 -1.985 1.00 71.42 H new ATOM 0 HB VAL A 50 3.310 9.033 0.887 1.00 34.22 H new ATOM 0 HG11 VAL A 50 5.719 9.575 0.759 1.00 22.31 H new ATOM 0 HG12 VAL A 50 5.263 8.201 -0.276 1.00 22.31 H new ATOM 0 HG13 VAL A 50 5.555 9.801 -0.998 1.00 22.31 H new ATOM 0 HG21 VAL A 50 4.198 11.374 1.221 1.00 62.41 H new ATOM 0 HG22 VAL A 50 3.881 11.709 -0.498 1.00 62.41 H new ATOM 0 HG23 VAL A 50 2.528 11.369 0.607 1.00 62.41 H new ATOM 409 N ASN A 51 2.176 6.854 -1.142 1.00 50.53 N ATOM 410 CA ASN A 51 2.231 5.434 -1.503 1.00 3.10 C ATOM 411 C ASN A 51 2.208 5.206 -3.017 1.00 31.33 C ATOM 412 O ASN A 51 2.795 4.234 -3.472 1.00 43.12 O ATOM 413 CB ASN A 51 1.102 4.618 -0.820 1.00 71.34 C ATOM 414 CG ASN A 51 -0.021 4.168 -1.768 1.00 11.13 C ATOM 415 OD1 ASN A 51 -0.105 2.998 -2.134 1.00 22.20 O ATOM 416 ND2 ASN A 51 -0.919 5.052 -2.162 1.00 13.11 N ATOM 0 H ASN A 51 1.444 7.066 -0.464 1.00 50.53 H new ATOM 0 HA ASN A 51 3.190 5.073 -1.131 1.00 3.10 H new ATOM 0 HB2 ASN A 51 1.540 3.737 -0.352 1.00 71.34 H new ATOM 0 HB3 ASN A 51 0.667 5.220 -0.022 1.00 71.34 H new ATOM 0 HD21 ASN A 51 -1.685 4.764 -2.771 1.00 13.11 H new ATOM 0 HD22 ASN A 51 -0.847 6.023 -1.857 1.00 13.11 H new ATOM 423 N GLU A 52 1.577 6.109 -3.772 1.00 70.44 N ATOM 424 CA GLU A 52 1.562 6.148 -5.230 1.00 3.54 C ATOM 425 C GLU A 52 2.993 6.148 -5.772 1.00 41.14 C ATOM 426 O GLU A 52 3.437 5.168 -6.368 1.00 64.41 O ATOM 427 CB GLU A 52 0.700 7.344 -5.700 1.00 22.00 C ATOM 428 CG GLU A 52 1.064 8.741 -5.140 1.00 62.15 C ATOM 429 CD GLU A 52 1.677 9.741 -6.130 1.00 12.34 C ATOM 430 OE1 GLU A 52 2.395 9.347 -7.067 1.00 73.42 O ATOM 431 OE2 GLU A 52 1.486 10.964 -5.924 1.00 2.53 O1- ATOM 0 H GLU A 52 1.037 6.869 -3.359 1.00 70.44 H new ATOM 0 HA GLU A 52 1.096 5.252 -5.640 1.00 3.54 H new ATOM 0 HB2 GLU A 52 0.753 7.392 -6.788 1.00 22.00 H new ATOM 0 HB3 GLU A 52 -0.338 7.136 -5.440 1.00 22.00 H new ATOM 0 HG2 GLU A 52 0.161 9.186 -4.722 1.00 62.15 H new ATOM 0 HG3 GLU A 52 1.764 8.606 -4.316 1.00 62.15 H new ATOM 438 N TYR A 53 3.738 7.211 -5.474 1.00 23.10 N ATOM 439 CA TYR A 53 5.103 7.452 -5.913 1.00 31.40 C ATOM 440 C TYR A 53 5.989 6.294 -5.453 1.00 3.22 C ATOM 441 O TYR A 53 6.844 5.803 -6.203 1.00 33.21 O ATOM 442 CB TYR A 53 5.557 8.797 -5.310 1.00 11.24 C ATOM 443 CG TYR A 53 6.695 9.521 -6.014 1.00 24.33 C ATOM 444 CD1 TYR A 53 6.580 9.846 -7.378 1.00 74.21 C ATOM 445 CD2 TYR A 53 7.817 9.978 -5.294 1.00 64.02 C ATOM 446 CE1 TYR A 53 7.587 10.568 -8.039 1.00 1.11 C ATOM 447 CE2 TYR A 53 8.813 10.736 -5.942 1.00 74.01 C ATOM 448 CZ TYR A 53 8.717 11.008 -7.324 1.00 32.04 C ATOM 449 OH TYR A 53 9.705 11.704 -7.952 1.00 24.22 O ATOM 0 H TYR A 53 3.382 7.966 -4.888 1.00 23.10 H new ATOM 0 HA TYR A 53 5.174 7.508 -6.999 1.00 31.40 H new ATOM 0 HB2 TYR A 53 4.696 9.464 -5.284 1.00 11.24 H new ATOM 0 HB3 TYR A 53 5.855 8.621 -4.276 1.00 11.24 H new ATOM 0 HD1 TYR A 53 5.703 9.535 -7.926 1.00 74.21 H new ATOM 0 HD2 TYR A 53 7.914 9.747 -4.243 1.00 64.02 H new ATOM 0 HE1 TYR A 53 7.495 10.785 -9.093 1.00 1.11 H new ATOM 0 HE2 TYR A 53 9.654 11.111 -5.378 1.00 74.01 H new ATOM 0 HH TYR A 53 10.577 11.336 -7.698 1.00 24.22 H new ATOM 459 N LEU A 54 5.771 5.850 -4.206 1.00 23.11 N ATOM 460 CA LEU A 54 6.561 4.767 -3.628 1.00 4.32 C ATOM 461 C LEU A 54 6.321 3.435 -4.346 1.00 3.30 C ATOM 462 O LEU A 54 7.272 2.681 -4.558 1.00 51.13 O ATOM 463 CB LEU A 54 6.259 4.598 -2.134 1.00 43.33 C ATOM 464 CG LEU A 54 6.537 5.831 -1.261 1.00 2.34 C ATOM 465 CD1 LEU A 54 6.335 5.451 0.205 1.00 62.43 C ATOM 466 CD2 LEU A 54 7.914 6.479 -1.451 1.00 41.33 C ATOM 0 H LEU A 54 5.055 6.227 -3.585 1.00 23.11 H new ATOM 0 HA LEU A 54 7.607 5.045 -3.756 1.00 4.32 H new ATOM 0 HB2 LEU A 54 5.210 4.324 -2.022 1.00 43.33 H new ATOM 0 HB3 LEU A 54 6.849 3.764 -1.754 1.00 43.33 H new ATOM 0 HG LEU A 54 5.828 6.593 -1.585 1.00 2.34 H new ATOM 0 HD11 LEU A 54 6.529 6.318 0.836 1.00 62.43 H new ATOM 0 HD12 LEU A 54 5.309 5.115 0.356 1.00 62.43 H new ATOM 0 HD13 LEU A 54 7.022 4.648 0.471 1.00 62.43 H new ATOM 0 HD21 LEU A 54 8.006 7.339 -0.788 1.00 41.33 H new ATOM 0 HD22 LEU A 54 8.693 5.754 -1.215 1.00 41.33 H new ATOM 0 HD23 LEU A 54 8.023 6.805 -2.485 1.00 41.33 H new ATOM 478 N ALA A 55 5.070 3.105 -4.673 1.00 44.22 N ATOM 479 CA ALA A 55 4.708 1.850 -5.327 1.00 64.03 C ATOM 480 C ALA A 55 5.157 1.858 -6.786 1.00 12.23 C ATOM 481 O ALA A 55 5.584 0.831 -7.314 1.00 70.45 O ATOM 482 CB ALA A 55 3.194 1.641 -5.256 1.00 42.43 C ATOM 0 H ALA A 55 4.271 3.711 -4.488 1.00 44.22 H new ATOM 0 HA ALA A 55 5.210 1.033 -4.809 1.00 64.03 H new ATOM 0 HB1 ALA A 55 2.933 0.703 -5.746 1.00 42.43 H new ATOM 0 HB2 ALA A 55 2.880 1.605 -4.213 1.00 42.43 H new ATOM 0 HB3 ALA A 55 2.689 2.466 -5.759 1.00 42.43 H new ATOM 488 N GLN A 56 5.070 3.017 -7.436 1.00 72.04 N ATOM 489 CA GLN A 56 5.510 3.196 -8.804 1.00 22.01 C ATOM 490 C GLN A 56 7.000 2.948 -8.935 1.00 50.45 C ATOM 491 O GLN A 56 7.431 2.179 -9.798 1.00 50.11 O ATOM 492 CB GLN A 56 5.135 4.609 -9.282 1.00 54.45 C ATOM 493 CG GLN A 56 3.943 4.632 -10.241 1.00 10.41 C ATOM 494 CD GLN A 56 2.756 3.780 -9.783 1.00 42.31 C ATOM 495 OE1 GLN A 56 2.723 2.522 -10.186 1.00 24.13 O flip ATOM 496 NE2 GLN A 56 1.853 4.221 -9.082 1.00 64.01 N flip ATOM 0 H GLN A 56 4.686 3.864 -7.016 1.00 72.04 H new ATOM 0 HA GLN A 56 5.007 2.465 -9.437 1.00 22.01 H new ATOM 0 HB2 GLN A 56 4.906 5.228 -8.415 1.00 54.45 H new ATOM 0 HB3 GLN A 56 5.997 5.058 -9.775 1.00 54.45 H new ATOM 0 HG2 GLN A 56 3.610 5.662 -10.365 1.00 10.41 H new ATOM 0 HG3 GLN A 56 4.271 4.283 -11.220 1.00 10.41 H new ATOM 0 HE21 GLN A 56 1.877 5.192 -8.770 1.00 64.01 H new ATOM 0 HE22 GLN A 56 1.077 3.617 -8.810 1.00 64.01 H new ATOM 505 N HIS A 57 7.785 3.592 -8.080 1.00 14.43 N ATOM 506 CA HIS A 57 9.228 3.576 -8.168 1.00 65.31 C ATOM 507 C HIS A 57 9.814 2.342 -7.461 1.00 31.04 C ATOM 508 O HIS A 57 10.990 2.377 -7.105 1.00 51.21 O ATOM 509 CB HIS A 57 9.796 4.890 -7.595 1.00 13.51 C ATOM 510 CG HIS A 57 9.575 6.107 -8.461 1.00 42.11 C ATOM 511 ND1 HIS A 57 8.381 6.759 -8.694 1.00 54.14 N ATOM 512 CD2 HIS A 57 10.555 6.779 -9.148 1.00 14.12 C ATOM 513 CE1 HIS A 57 8.636 7.784 -9.522 1.00 33.21 C ATOM 514 NE2 HIS A 57 9.946 7.849 -9.809 1.00 45.14 N ATOM 0 H HIS A 57 7.428 4.144 -7.300 1.00 14.43 H new ATOM 0 HA HIS A 57 9.520 3.504 -9.216 1.00 65.31 H new ATOM 0 HB2 HIS A 57 9.345 5.069 -6.619 1.00 13.51 H new ATOM 0 HB3 HIS A 57 10.867 4.766 -7.433 1.00 13.51 H new ATOM 0 HD1 HIS A 57 7.471 6.508 -8.308 1.00 54.14 H new ATOM 0 HD2 HIS A 57 11.605 6.527 -9.173 1.00 14.12 H new ATOM 0 HE1 HIS A 57 7.889 8.464 -9.905 1.00 33.21 H new ATOM 522 N ASP A 58 9.049 1.268 -7.194 1.00 24.40 N ATOM 523 CA ASP A 58 9.530 0.181 -6.317 1.00 3.23 C ATOM 524 C ASP A 58 10.809 -0.435 -6.902 1.00 13.12 C ATOM 525 O ASP A 58 11.692 -0.889 -6.167 1.00 63.23 O ATOM 526 CB ASP A 58 8.479 -0.932 -6.101 1.00 2.24 C ATOM 527 CG ASP A 58 8.870 -2.340 -6.600 1.00 4.22 C ATOM 528 OD1 ASP A 58 8.718 -2.687 -7.795 1.00 31.00 O ATOM 529 OD2 ASP A 58 9.401 -3.116 -5.769 1.00 22.30 O1- ATOM 0 H ASP A 58 8.109 1.129 -7.565 1.00 24.40 H new ATOM 0 HA ASP A 58 9.731 0.630 -5.344 1.00 3.23 H new ATOM 0 HB2 ASP A 58 8.259 -0.994 -5.035 1.00 2.24 H new ATOM 0 HB3 ASP A 58 7.557 -0.635 -6.600 1.00 2.24 H new ATOM 534 N GLY A 59 10.898 -0.413 -8.233 1.00 11.14 N ATOM 535 CA GLY A 59 12.069 -0.814 -8.996 1.00 63.10 C ATOM 536 C GLY A 59 13.282 -0.022 -8.558 1.00 63.34 C ATOM 537 O GLY A 59 14.254 -0.635 -8.118 1.00 2.24 O ATOM 0 H GLY A 59 10.127 -0.104 -8.825 1.00 11.14 H new ATOM 0 HA2 GLY A 59 12.253 -1.879 -8.858 1.00 63.10 H new ATOM 0 HA3 GLY A 59 11.889 -0.657 -10.060 1.00 63.10 H new ATOM 541 N GLU A 60 13.239 1.299 -8.721 1.00 45.32 N ATOM 542 CA GLU A 60 14.361 2.184 -8.446 1.00 41.54 C ATOM 543 C GLU A 60 14.663 2.245 -6.956 1.00 45.44 C ATOM 544 O GLU A 60 15.823 2.132 -6.582 1.00 62.33 O ATOM 545 CB GLU A 60 14.098 3.588 -9.001 1.00 61.23 C ATOM 546 CG GLU A 60 15.275 4.518 -8.647 1.00 65.42 C ATOM 547 CD GLU A 60 15.356 5.796 -9.480 1.00 30.42 C ATOM 548 OE1 GLU A 60 14.738 5.871 -10.568 1.00 43.10 O ATOM 549 OE2 GLU A 60 16.076 6.719 -9.034 1.00 11.51 O1- ATOM 0 H GLU A 60 12.408 1.789 -9.053 1.00 45.32 H new ATOM 0 HA GLU A 60 15.237 1.774 -8.950 1.00 41.54 H new ATOM 0 HB2 GLU A 60 13.970 3.543 -10.083 1.00 61.23 H new ATOM 0 HB3 GLU A 60 13.171 3.985 -8.587 1.00 61.23 H new ATOM 0 HG2 GLU A 60 15.200 4.791 -7.595 1.00 65.42 H new ATOM 0 HG3 GLU A 60 16.206 3.964 -8.766 1.00 65.42 H new ATOM 556 N ILE A 61 13.654 2.414 -6.100 1.00 42.43 N ATOM 557 CA ILE A 61 13.873 2.524 -4.663 1.00 42.42 C ATOM 558 C ILE A 61 14.592 1.256 -4.206 1.00 74.20 C ATOM 559 O ILE A 61 15.640 1.336 -3.562 1.00 45.11 O ATOM 560 CB ILE A 61 12.557 2.756 -3.891 1.00 42.51 C ATOM 561 CG1 ILE A 61 11.815 4.034 -4.347 1.00 72.44 C ATOM 562 CG2 ILE A 61 12.859 2.890 -2.390 1.00 12.13 C ATOM 563 CD1 ILE A 61 10.376 4.075 -3.824 1.00 30.42 C ATOM 0 H ILE A 61 12.676 2.477 -6.381 1.00 42.43 H new ATOM 0 HA ILE A 61 14.489 3.397 -4.447 1.00 42.42 H new ATOM 0 HB ILE A 61 11.917 1.898 -4.095 1.00 42.51 H new ATOM 0 HG12 ILE A 61 12.355 4.913 -3.994 1.00 72.44 H new ATOM 0 HG13 ILE A 61 11.807 4.080 -5.436 1.00 72.44 H new ATOM 0 HG21 ILE A 61 11.929 3.054 -1.845 1.00 12.13 H new ATOM 0 HG22 ILE A 61 13.334 1.977 -2.031 1.00 12.13 H new ATOM 0 HG23 ILE A 61 13.528 3.735 -2.228 1.00 12.13 H new ATOM 0 HD11 ILE A 61 9.890 4.989 -4.167 1.00 30.42 H new ATOM 0 HD12 ILE A 61 9.828 3.210 -4.198 1.00 30.42 H new ATOM 0 HD13 ILE A 61 10.384 4.056 -2.734 1.00 30.42 H new ATOM 575 N ARG A 62 14.066 0.074 -4.558 1.00 42.30 N ATOM 576 CA ARG A 62 14.747 -1.146 -4.169 1.00 65.44 C ATOM 577 C ARG A 62 16.110 -1.245 -4.840 1.00 24.45 C ATOM 578 O ARG A 62 17.022 -1.749 -4.200 1.00 61.13 O ATOM 579 CB ARG A 62 13.887 -2.371 -4.474 1.00 13.14 C ATOM 580 CG ARG A 62 14.516 -3.614 -3.843 1.00 12.31 C ATOM 581 CD ARG A 62 13.627 -4.841 -3.993 1.00 33.33 C ATOM 582 NE ARG A 62 14.120 -5.879 -3.084 1.00 51.13 N ATOM 583 CZ ARG A 62 13.619 -6.177 -1.884 1.00 4.44 C ATOM 584 NH1 ARG A 62 12.381 -5.826 -1.540 1.00 73.34 N1+ ATOM 585 NH2 ARG A 62 14.409 -6.814 -1.035 1.00 52.22 N ATOM 0 H ARG A 62 13.205 -0.052 -5.090 1.00 42.30 H new ATOM 0 HA ARG A 62 14.910 -1.115 -3.092 1.00 65.44 H new ATOM 0 HB2 ARG A 62 12.879 -2.225 -4.086 1.00 13.14 H new ATOM 0 HB3 ARG A 62 13.797 -2.505 -5.552 1.00 13.14 H new ATOM 0 HG2 ARG A 62 15.483 -3.807 -4.308 1.00 12.31 H new ATOM 0 HG3 ARG A 62 14.703 -3.429 -2.785 1.00 12.31 H new ATOM 0 HD2 ARG A 62 12.592 -4.591 -3.759 1.00 33.33 H new ATOM 0 HD3 ARG A 62 13.644 -5.199 -5.023 1.00 33.33 H new ATOM 0 HE ARG A 62 14.922 -6.425 -3.398 1.00 51.13 H new ATOM 0 HH11 ARG A 62 11.793 -5.318 -2.200 1.00 73.34 H new ATOM 0 HH12 ARG A 62 12.021 -6.066 -0.616 1.00 73.34 H new ATOM 0 HH21 ARG A 62 15.361 -7.058 -1.309 1.00 52.22 H new ATOM 0 HH22 ARG A 62 14.066 -7.061 -0.107 1.00 52.22 H new ATOM 599 N ALA A 63 16.257 -0.823 -6.096 1.00 10.43 N ATOM 600 CA ALA A 63 17.513 -0.916 -6.822 1.00 2.11 C ATOM 601 C ALA A 63 18.594 -0.099 -6.118 1.00 24.33 C ATOM 602 O ALA A 63 19.676 -0.623 -5.868 1.00 34.04 O ATOM 603 CB ALA A 63 17.315 -0.463 -8.277 1.00 53.50 C ATOM 0 H ALA A 63 15.500 -0.405 -6.637 1.00 10.43 H new ATOM 0 HA ALA A 63 17.844 -1.954 -6.838 1.00 2.11 H new ATOM 0 HB1 ALA A 63 18.261 -0.536 -8.813 1.00 53.50 H new ATOM 0 HB2 ALA A 63 16.575 -1.101 -8.759 1.00 53.50 H new ATOM 0 HB3 ALA A 63 16.968 0.570 -8.292 1.00 53.50 H new ATOM 609 N GLU A 64 18.300 1.151 -5.768 1.00 32.33 N ATOM 610 CA GLU A 64 19.270 2.076 -5.205 1.00 71.41 C ATOM 611 C GLU A 64 19.589 1.670 -3.764 1.00 71.30 C ATOM 612 O GLU A 64 20.740 1.733 -3.343 1.00 72.30 O ATOM 613 CB GLU A 64 18.710 3.498 -5.374 1.00 32.11 C ATOM 614 CG GLU A 64 19.727 4.603 -5.064 1.00 32.22 C ATOM 615 CD GLU A 64 19.265 5.976 -5.575 1.00 74.04 C ATOM 616 OE1 GLU A 64 19.266 6.213 -6.806 1.00 65.23 O ATOM 617 OE2 GLU A 64 18.906 6.843 -4.744 1.00 22.11 O1- ATOM 0 H GLU A 64 17.368 1.552 -5.870 1.00 32.33 H new ATOM 0 HA GLU A 64 20.229 2.049 -5.723 1.00 71.41 H new ATOM 0 HB2 GLU A 64 18.355 3.620 -6.397 1.00 32.11 H new ATOM 0 HB3 GLU A 64 17.846 3.618 -4.721 1.00 32.11 H new ATOM 0 HG2 GLU A 64 19.889 4.654 -3.987 1.00 32.22 H new ATOM 0 HG3 GLU A 64 20.685 4.351 -5.519 1.00 32.22 H new ATOM 624 N ALA A 65 18.596 1.174 -3.022 1.00 12.22 N ATOM 625 CA ALA A 65 18.789 0.618 -1.695 1.00 72.03 C ATOM 626 C ALA A 65 19.501 -0.741 -1.709 1.00 5.53 C ATOM 627 O ALA A 65 20.086 -1.128 -0.699 1.00 54.30 O ATOM 628 CB ALA A 65 17.420 0.464 -1.032 1.00 25.04 C ATOM 0 H ALA A 65 17.626 1.150 -3.336 1.00 12.22 H new ATOM 0 HA ALA A 65 19.429 1.303 -1.139 1.00 72.03 H new ATOM 0 HB1 ALA A 65 17.545 0.047 -0.033 1.00 25.04 H new ATOM 0 HB2 ALA A 65 16.938 1.439 -0.961 1.00 25.04 H new ATOM 0 HB3 ALA A 65 16.800 -0.204 -1.629 1.00 25.04 H new ATOM 634 N ALA A 66 19.391 -1.531 -2.780 1.00 44.51 N ATOM 635 CA ALA A 66 20.006 -2.855 -2.881 1.00 3.55 C ATOM 636 C ALA A 66 21.445 -2.742 -3.360 1.00 43.32 C ATOM 637 O ALA A 66 22.284 -3.541 -2.944 1.00 45.33 O ATOM 638 CB ALA A 66 19.224 -3.755 -3.846 1.00 54.31 C ATOM 0 H ALA A 66 18.865 -1.264 -3.612 1.00 44.51 H new ATOM 0 HA ALA A 66 19.988 -3.301 -1.887 1.00 3.55 H new ATOM 0 HB1 ALA A 66 19.704 -4.732 -3.901 1.00 54.31 H new ATOM 0 HB2 ALA A 66 18.202 -3.872 -3.486 1.00 54.31 H new ATOM 0 HB3 ALA A 66 19.210 -3.301 -4.837 1.00 54.31 H new ATOM 644 N ALA A 67 21.723 -1.787 -4.249 1.00 42.13 N ATOM 645 CA ALA A 67 23.048 -1.548 -4.786 1.00 25.04 C ATOM 646 C ALA A 67 23.977 -0.890 -3.764 1.00 23.02 C ATOM 647 O ALA A 67 25.188 -0.870 -4.009 1.00 24.15 O ATOM 648 CB ALA A 67 22.936 -0.661 -6.034 1.00 70.32 C ATOM 0 H ALA A 67 21.016 -1.151 -4.617 1.00 42.13 H new ATOM 0 HA ALA A 67 23.483 -2.513 -5.044 1.00 25.04 H new ATOM 0 HB1 ALA A 67 23.930 -0.479 -6.441 1.00 70.32 H new ATOM 0 HB2 ALA A 67 22.323 -1.163 -6.783 1.00 70.32 H new ATOM 0 HB3 ALA A 67 22.474 0.289 -5.765 1.00 70.32 H new ATOM 654 N ASP A 68 23.432 -0.358 -2.665 1.00 72.34 N ATOM 655 CA ASP A 68 24.101 0.610 -1.810 1.00 63.44 C ATOM 656 C ASP A 68 25.282 -0.054 -1.106 1.00 50.51 C ATOM 657 O ASP A 68 25.153 -1.212 -0.691 1.00 44.30 O ATOM 658 CB ASP A 68 23.088 1.167 -0.794 1.00 61.23 C ATOM 659 CG ASP A 68 23.228 2.677 -0.647 1.00 31.31 C ATOM 660 OD1 ASP A 68 23.004 3.399 -1.645 1.00 61.12 O1- ATOM 661 OD2 ASP A 68 23.533 3.157 0.470 1.00 72.43 O ATOM 0 H ASP A 68 22.494 -0.598 -2.344 1.00 72.34 H new ATOM 0 HA ASP A 68 24.487 1.436 -2.407 1.00 63.44 H new ATOM 0 HB2 ASP A 68 22.075 0.923 -1.115 1.00 61.23 H new ATOM 0 HB3 ASP A 68 23.240 0.689 0.174 1.00 61.23 H new ATOM 666 N PRO A 69 26.405 0.654 -0.888 1.00 2.24 N ATOM 667 CA PRO A 69 27.673 0.018 -0.544 1.00 3.31 C ATOM 668 C PRO A 69 27.588 -0.720 0.790 1.00 74.04 C ATOM 669 O PRO A 69 28.183 -1.781 0.959 1.00 70.41 O ATOM 670 CB PRO A 69 28.721 1.136 -0.537 1.00 10.11 C ATOM 671 CG PRO A 69 27.911 2.416 -0.360 1.00 63.21 C ATOM 672 CD PRO A 69 26.588 2.089 -1.046 1.00 21.32 C ATOM 0 HA PRO A 69 27.944 -0.750 -1.268 1.00 3.31 H new ATOM 0 HB2 PRO A 69 29.437 1.004 0.274 1.00 10.11 H new ATOM 0 HB3 PRO A 69 29.291 1.152 -1.466 1.00 10.11 H new ATOM 0 HG2 PRO A 69 27.769 2.660 0.693 1.00 63.21 H new ATOM 0 HG3 PRO A 69 28.404 3.271 -0.822 1.00 63.21 H new ATOM 0 HD2 PRO A 69 25.765 2.641 -0.592 1.00 21.32 H new ATOM 0 HD3 PRO A 69 26.615 2.366 -2.100 1.00 21.32 H new ATOM 680 N ALA A 70 26.789 -0.194 1.717 1.00 73.00 N ATOM 681 CA ALA A 70 26.598 -0.754 3.041 1.00 74.00 C ATOM 682 C ALA A 70 25.845 -2.084 2.968 1.00 54.44 C ATOM 683 O ALA A 70 26.149 -3.014 3.722 1.00 1.14 O ATOM 684 CB ALA A 70 25.800 0.249 3.875 1.00 32.02 C ATOM 0 H ALA A 70 26.246 0.655 1.558 1.00 73.00 H new ATOM 0 HA ALA A 70 27.569 -0.944 3.498 1.00 74.00 H new ATOM 0 HB1 ALA A 70 25.645 -0.153 4.876 1.00 32.02 H new ATOM 0 HB2 ALA A 70 26.351 1.187 3.942 1.00 32.02 H new ATOM 0 HB3 ALA A 70 24.834 0.429 3.402 1.00 32.02 H new ATOM 690 N VAL A 71 24.833 -2.154 2.100 1.00 11.52 N ATOM 691 CA VAL A 71 23.954 -3.301 1.978 1.00 12.33 C ATOM 692 C VAL A 71 24.736 -4.404 1.273 1.00 73.01 C ATOM 693 O VAL A 71 24.824 -5.509 1.809 1.00 21.11 O ATOM 694 CB VAL A 71 22.653 -2.877 1.261 1.00 45.54 C ATOM 695 CG1 VAL A 71 21.685 -4.052 1.062 1.00 21.21 C ATOM 696 CG2 VAL A 71 21.936 -1.796 2.094 1.00 13.45 C ATOM 0 H VAL A 71 24.604 -1.398 1.455 1.00 11.52 H new ATOM 0 HA VAL A 71 23.637 -3.693 2.944 1.00 12.33 H new ATOM 0 HB VAL A 71 22.937 -2.497 0.280 1.00 45.54 H new ATOM 0 HG11 VAL A 71 20.787 -3.701 0.554 1.00 21.21 H new ATOM 0 HG12 VAL A 71 22.166 -4.822 0.458 1.00 21.21 H new ATOM 0 HG13 VAL A 71 21.414 -4.468 2.032 1.00 21.21 H new ATOM 0 HG21 VAL A 71 21.018 -1.496 1.588 1.00 13.45 H new ATOM 0 HG22 VAL A 71 21.694 -2.196 3.079 1.00 13.45 H new ATOM 0 HG23 VAL A 71 22.588 -0.930 2.205 1.00 13.45 H new ATOM 706 N VAL A 72 25.362 -4.112 0.127 1.00 31.15 N ATOM 707 CA VAL A 72 26.131 -5.118 -0.597 1.00 41.21 C ATOM 708 C VAL A 72 27.285 -5.646 0.253 1.00 70.30 C ATOM 709 O VAL A 72 27.463 -6.860 0.337 1.00 54.22 O ATOM 710 CB VAL A 72 26.592 -4.613 -1.977 1.00 61.12 C ATOM 711 CG1 VAL A 72 25.374 -4.262 -2.834 1.00 54.44 C ATOM 712 CG2 VAL A 72 27.509 -3.390 -1.984 1.00 51.12 C ATOM 0 H VAL A 72 25.349 -3.192 -0.313 1.00 31.15 H new ATOM 0 HA VAL A 72 25.469 -5.961 -0.794 1.00 41.21 H new ATOM 0 HB VAL A 72 27.179 -5.444 -2.369 1.00 61.12 H new ATOM 0 HG11 VAL A 72 25.706 -3.905 -3.809 1.00 54.44 H new ATOM 0 HG12 VAL A 72 24.753 -5.148 -2.964 1.00 54.44 H new ATOM 0 HG13 VAL A 72 24.794 -3.482 -2.340 1.00 54.44 H new ATOM 0 HG21 VAL A 72 27.764 -3.132 -3.012 1.00 51.12 H new ATOM 0 HG22 VAL A 72 26.998 -2.549 -1.515 1.00 51.12 H new ATOM 0 HG23 VAL A 72 28.420 -3.615 -1.430 1.00 51.12 H new ATOM 722 N ALA A 73 28.028 -4.760 0.921 1.00 13.21 N ATOM 723 CA ALA A 73 29.152 -5.132 1.769 1.00 61.44 C ATOM 724 C ALA A 73 28.703 -6.051 2.904 1.00 64.22 C ATOM 725 O ALA A 73 29.329 -7.099 3.122 1.00 12.44 O ATOM 726 CB ALA A 73 29.842 -3.888 2.334 1.00 53.40 C ATOM 0 H ALA A 73 27.860 -3.755 0.885 1.00 13.21 H new ATOM 0 HA ALA A 73 29.868 -5.675 1.152 1.00 61.44 H new ATOM 0 HB1 ALA A 73 30.678 -4.190 2.964 1.00 53.40 H new ATOM 0 HB2 ALA A 73 30.210 -3.272 1.514 1.00 53.40 H new ATOM 0 HB3 ALA A 73 29.130 -3.315 2.927 1.00 53.40 H new ATOM 732 N ALA A 74 27.642 -5.677 3.627 1.00 21.25 N ATOM 733 CA ALA A 74 27.145 -6.523 4.701 1.00 10.53 C ATOM 734 C ALA A 74 26.616 -7.853 4.157 1.00 63.00 C ATOM 735 O ALA A 74 26.776 -8.874 4.819 1.00 34.33 O ATOM 736 CB ALA A 74 26.077 -5.787 5.506 1.00 73.41 C ATOM 0 H ALA A 74 27.124 -4.810 3.487 1.00 21.25 H new ATOM 0 HA ALA A 74 27.975 -6.753 5.369 1.00 10.53 H new ATOM 0 HB1 ALA A 74 25.715 -6.433 6.306 1.00 73.41 H new ATOM 0 HB2 ALA A 74 26.505 -4.882 5.936 1.00 73.41 H new ATOM 0 HB3 ALA A 74 25.247 -5.520 4.851 1.00 73.41 H new ATOM 742 N LYS A 75 26.010 -7.885 2.964 1.00 74.43 N ATOM 743 CA LYS A 75 25.534 -9.133 2.360 1.00 3.54 C ATOM 744 C LYS A 75 26.709 -10.041 2.022 1.00 70.13 C ATOM 745 O LYS A 75 26.697 -11.212 2.397 1.00 53.44 O ATOM 746 CB LYS A 75 24.588 -8.831 1.188 1.00 70.14 C ATOM 747 CG LYS A 75 23.604 -9.987 0.927 1.00 73.11 C ATOM 748 CD LYS A 75 24.131 -11.075 -0.019 1.00 71.14 C ATOM 749 CE LYS A 75 23.656 -10.846 -1.458 1.00 64.30 C ATOM 750 NZ LYS A 75 24.239 -9.639 -2.082 1.00 10.13 N1+ ATOM 0 H LYS A 75 25.838 -7.055 2.396 1.00 74.43 H new ATOM 0 HA LYS A 75 24.935 -9.697 3.075 1.00 3.54 H new ATOM 0 HB2 LYS A 75 24.029 -7.920 1.399 1.00 70.14 H new ATOM 0 HB3 LYS A 75 25.174 -8.644 0.288 1.00 70.14 H new ATOM 0 HG2 LYS A 75 23.344 -10.448 1.880 1.00 73.11 H new ATOM 0 HG3 LYS A 75 22.684 -9.576 0.510 1.00 73.11 H new ATOM 0 HD2 LYS A 75 25.221 -11.086 0.008 1.00 71.14 H new ATOM 0 HD3 LYS A 75 23.794 -12.053 0.325 1.00 71.14 H new ATOM 0 HE2 LYS A 75 23.912 -11.718 -2.061 1.00 64.30 H new ATOM 0 HE3 LYS A 75 22.569 -10.761 -1.465 1.00 64.30 H new ATOM 0 HZ1 LYS A 75 23.878 -9.541 -3.053 1.00 10.13 H new ATOM 0 HZ2 LYS A 75 23.974 -8.800 -1.528 1.00 10.13 H new ATOM 0 HZ3 LYS A 75 25.275 -9.726 -2.105 1.00 10.13 H new ATOM 764 N ALA A 76 27.737 -9.491 1.375 1.00 12.25 N ATOM 765 CA ALA A 76 28.965 -10.188 1.029 1.00 33.41 C ATOM 766 C ALA A 76 29.639 -10.789 2.264 1.00 51.11 C ATOM 767 O ALA A 76 30.237 -11.860 2.175 1.00 23.11 O ATOM 768 CB ALA A 76 29.918 -9.196 0.360 1.00 63.12 C ATOM 0 H ALA A 76 27.733 -8.518 1.070 1.00 12.25 H new ATOM 0 HA ALA A 76 28.721 -11.007 0.352 1.00 33.41 H new ATOM 0 HB1 ALA A 76 30.845 -9.704 0.094 1.00 63.12 H new ATOM 0 HB2 ALA A 76 29.453 -8.795 -0.541 1.00 63.12 H new ATOM 0 HB3 ALA A 76 30.136 -8.380 1.049 1.00 63.12 H new ATOM 774 N ALA A 77 29.586 -10.086 3.399 1.00 31.01 N ATOM 775 CA ALA A 77 30.176 -10.557 4.646 1.00 52.11 C ATOM 776 C ALA A 77 29.262 -11.519 5.419 1.00 62.40 C ATOM 777 O ALA A 77 29.758 -12.342 6.189 1.00 65.03 O ATOM 778 CB ALA A 77 30.524 -9.335 5.494 1.00 23.44 C ATOM 0 H ALA A 77 29.132 -9.176 3.475 1.00 31.01 H new ATOM 0 HA ALA A 77 31.071 -11.133 4.411 1.00 52.11 H new ATOM 0 HB1 ALA A 77 30.968 -9.660 6.435 1.00 23.44 H new ATOM 0 HB2 ALA A 77 31.234 -8.708 4.955 1.00 23.44 H new ATOM 0 HB3 ALA A 77 29.618 -8.764 5.698 1.00 23.44 H new ATOM 784 N LEU A 78 27.941 -11.417 5.262 1.00 62.44 N ATOM 785 CA LEU A 78 26.963 -12.268 5.937 1.00 24.01 C ATOM 786 C LEU A 78 26.996 -13.662 5.341 1.00 25.21 C ATOM 787 O LEU A 78 27.056 -14.630 6.088 1.00 13.21 O ATOM 788 CB LEU A 78 25.563 -11.662 5.802 1.00 64.41 C ATOM 789 CG LEU A 78 24.402 -12.556 6.280 1.00 45.32 C ATOM 790 CD1 LEU A 78 24.354 -12.662 7.807 1.00 14.31 C ATOM 791 CD2 LEU A 78 23.066 -11.981 5.791 1.00 61.01 C ATOM 0 H LEU A 78 27.513 -10.724 4.648 1.00 62.44 H new ATOM 0 HA LEU A 78 27.214 -12.334 6.996 1.00 24.01 H new ATOM 0 HB2 LEU A 78 25.535 -10.729 6.364 1.00 64.41 H new ATOM 0 HB3 LEU A 78 25.396 -11.409 4.755 1.00 64.41 H new ATOM 0 HG LEU A 78 24.569 -13.551 5.866 1.00 45.32 H new ATOM 0 HD11 LEU A 78 23.521 -13.301 8.101 1.00 14.31 H new ATOM 0 HD12 LEU A 78 25.287 -13.091 8.171 1.00 14.31 H new ATOM 0 HD13 LEU A 78 24.219 -11.669 8.237 1.00 14.31 H new ATOM 0 HD21 LEU A 78 22.249 -12.617 6.132 1.00 61.01 H new ATOM 0 HD22 LEU A 78 22.934 -10.976 6.191 1.00 61.01 H new ATOM 0 HD23 LEU A 78 23.064 -11.941 4.702 1.00 61.01 H new ATOM 803 N ASP A 79 27.017 -13.776 4.013 1.00 3.12 N ATOM 804 CA ASP A 79 27.058 -15.069 3.323 1.00 32.33 C ATOM 805 C ASP A 79 28.392 -15.805 3.605 1.00 71.04 C ATOM 806 O ASP A 79 28.567 -16.980 3.257 1.00 14.42 O ATOM 807 CB ASP A 79 26.813 -14.866 1.811 1.00 21.11 C ATOM 808 CG ASP A 79 25.353 -14.599 1.397 1.00 11.31 C ATOM 809 OD1 ASP A 79 24.450 -14.541 2.266 1.00 21.01 O ATOM 810 OD2 ASP A 79 25.098 -14.452 0.174 1.00 72.02 O1- ATOM 0 H ASP A 79 27.006 -12.974 3.383 1.00 3.12 H new ATOM 0 HA ASP A 79 26.261 -15.705 3.708 1.00 32.33 H new ATOM 0 HB2 ASP A 79 27.425 -14.030 1.472 1.00 21.11 H new ATOM 0 HB3 ASP A 79 27.164 -15.753 1.283 1.00 21.11 H new ATOM 815 N ALA A 80 29.341 -15.146 4.282 1.00 71.10 N ATOM 816 CA ALA A 80 30.612 -15.696 4.715 1.00 72.23 C ATOM 817 C ALA A 80 30.633 -15.992 6.223 1.00 4.31 C ATOM 818 O ALA A 80 31.519 -16.713 6.677 1.00 65.32 O ATOM 819 CB ALA A 80 31.716 -14.705 4.334 1.00 23.03 C ATOM 0 H ALA A 80 29.228 -14.169 4.551 1.00 71.10 H new ATOM 0 HA ALA A 80 30.774 -16.652 4.217 1.00 72.23 H new ATOM 0 HB1 ALA A 80 32.682 -15.098 4.650 1.00 23.03 H new ATOM 0 HB2 ALA A 80 31.719 -14.561 3.254 1.00 23.03 H new ATOM 0 HB3 ALA A 80 31.534 -13.750 4.827 1.00 23.03 H new ATOM 825 N VAL A 81 29.689 -15.461 7.008 1.00 34.31 N ATOM 826 CA VAL A 81 29.674 -15.550 8.473 1.00 74.21 C ATOM 827 C VAL A 81 28.233 -15.837 8.953 1.00 25.31 C ATOM 828 O VAL A 81 27.761 -15.350 9.979 1.00 5.24 O ATOM 829 CB VAL A 81 30.357 -14.302 9.090 1.00 1.25 C ATOM 830 CG1 VAL A 81 30.610 -14.422 10.602 1.00 61.12 C ATOM 831 CG2 VAL A 81 31.744 -14.023 8.466 1.00 23.01 C ATOM 0 H VAL A 81 28.894 -14.944 6.633 1.00 34.31 H new ATOM 0 HA VAL A 81 30.269 -16.390 8.831 1.00 74.21 H new ATOM 0 HB VAL A 81 29.648 -13.500 8.882 1.00 1.25 H new ATOM 0 HG11 VAL A 81 31.090 -13.513 10.964 1.00 61.12 H new ATOM 0 HG12 VAL A 81 29.661 -14.562 11.120 1.00 61.12 H new ATOM 0 HG13 VAL A 81 31.259 -15.276 10.796 1.00 61.12 H new ATOM 0 HG21 VAL A 81 32.181 -13.140 8.931 1.00 23.01 H new ATOM 0 HG22 VAL A 81 32.396 -14.881 8.631 1.00 23.01 H new ATOM 0 HG23 VAL A 81 31.633 -13.852 7.395 1.00 23.01 H new ATOM 841 N GLU A 82 27.508 -16.610 8.150 1.00 14.24 N ATOM 842 CA GLU A 82 26.152 -17.075 8.389 1.00 72.41 C ATOM 843 C GLU A 82 26.079 -18.046 9.582 1.00 30.12 C ATOM 844 O GLU A 82 27.068 -18.348 10.257 1.00 4.32 O ATOM 845 CB GLU A 82 25.626 -17.727 7.093 1.00 51.14 C ATOM 846 CG GLU A 82 26.076 -19.188 6.934 1.00 65.04 C ATOM 847 CD GLU A 82 26.057 -19.680 5.492 1.00 64.30 C ATOM 848 OE1 GLU A 82 25.047 -19.457 4.785 1.00 41.31 O1- ATOM 849 OE2 GLU A 82 27.048 -20.355 5.123 1.00 54.50 O ATOM 0 H GLU A 82 27.878 -16.947 7.261 1.00 14.24 H new ATOM 0 HA GLU A 82 25.521 -16.227 8.655 1.00 72.41 H new ATOM 0 HB2 GLU A 82 24.537 -17.685 7.087 1.00 51.14 H new ATOM 0 HB3 GLU A 82 25.972 -17.150 6.235 1.00 51.14 H new ATOM 0 HG2 GLU A 82 27.085 -19.294 7.332 1.00 65.04 H new ATOM 0 HG3 GLU A 82 25.428 -19.826 7.535 1.00 65.04 H new ATOM 856 N GLY A 83 24.895 -18.623 9.789 1.00 41.44 N ATOM 857 CA GLY A 83 24.796 -19.937 10.410 1.00 41.11 C ATOM 858 C GLY A 83 25.132 -19.888 11.889 1.00 25.42 C ATOM 859 O GLY A 83 25.696 -20.836 12.438 1.00 31.04 O ATOM 0 H GLY A 83 24.000 -18.203 9.537 1.00 41.44 H new ATOM 0 HA2 GLY A 83 23.786 -20.326 10.279 1.00 41.11 H new ATOM 0 HA3 GLY A 83 25.471 -20.629 9.907 1.00 41.11 H new ATOM 863 N GLY A 84 24.846 -18.751 12.517 1.00 25.13 N ATOM 864 CA GLY A 84 25.015 -18.559 13.946 1.00 71.34 C ATOM 865 C GLY A 84 26.474 -18.557 14.390 1.00 25.05 C ATOM 866 O GLY A 84 26.729 -18.751 15.580 1.00 61.41 O ATOM 0 H GLY A 84 24.485 -17.927 12.036 1.00 25.13 H new ATOM 0 HA2 GLY A 84 24.554 -17.614 14.235 1.00 71.34 H new ATOM 0 HA3 GLY A 84 24.483 -19.349 14.476 1.00 71.34 H new ATOM 870 N SER A 85 27.419 -18.318 13.474 1.00 44.14 N ATOM 871 CA SER A 85 28.798 -17.965 13.803 1.00 34.41 C ATOM 872 C SER A 85 28.835 -16.748 14.746 1.00 53.22 C ATOM 873 O SER A 85 27.836 -16.039 14.886 1.00 70.22 O ATOM 874 CB SER A 85 29.530 -17.684 12.487 1.00 31.41 C ATOM 875 OG SER A 85 29.856 -18.895 11.829 1.00 54.43 O ATOM 0 H SER A 85 27.242 -18.366 12.471 1.00 44.14 H new ATOM 0 HA SER A 85 29.291 -18.782 14.330 1.00 34.41 H new ATOM 0 HB2 SER A 85 28.904 -17.070 11.840 1.00 31.41 H new ATOM 0 HB3 SER A 85 30.439 -17.115 12.684 1.00 31.41 H new ATOM 0 HG SER A 85 30.321 -18.696 10.990 1.00 54.43 H new ATOM 881 N HIS A 86 29.968 -16.472 15.399 1.00 52.32 N ATOM 882 CA HIS A 86 30.037 -15.421 16.416 1.00 30.15 C ATOM 883 C HIS A 86 29.640 -14.057 15.859 1.00 12.12 C ATOM 884 O HIS A 86 28.715 -13.418 16.363 1.00 45.30 O ATOM 885 CB HIS A 86 31.433 -15.354 17.052 1.00 74.44 C ATOM 886 CG HIS A 86 31.643 -16.389 18.119 1.00 31.15 C ATOM 887 ND1 HIS A 86 32.690 -17.275 18.222 1.00 30.13 N ATOM 888 CD2 HIS A 86 30.856 -16.539 19.225 1.00 70.43 C ATOM 889 CE1 HIS A 86 32.548 -17.936 19.384 1.00 50.11 C ATOM 890 NE2 HIS A 86 31.445 -17.513 20.033 1.00 11.14 N ATOM 0 H HIS A 86 30.849 -16.962 15.241 1.00 52.32 H new ATOM 0 HA HIS A 86 29.316 -15.684 17.190 1.00 30.15 H new ATOM 0 HB2 HIS A 86 32.187 -15.483 16.275 1.00 74.44 H new ATOM 0 HB3 HIS A 86 31.584 -14.363 17.480 1.00 74.44 H new ATOM 0 HD2 HIS A 86 29.943 -16.001 19.436 1.00 70.43 H new ATOM 0 HE1 HIS A 86 33.222 -18.698 19.746 1.00 50.11 H new ATOM 0 HE2 HIS A 86 31.107 -17.841 20.938 1.00 11.14 H new ATOM 898 N ASN A 87 30.310 -13.603 14.801 1.00 22.42 N ATOM 899 CA ASN A 87 30.057 -12.279 14.238 1.00 22.24 C ATOM 900 C ASN A 87 28.785 -12.257 13.370 1.00 21.41 C ATOM 901 O ASN A 87 28.508 -11.227 12.760 1.00 72.10 O ATOM 902 CB ASN A 87 31.296 -11.749 13.493 1.00 54.51 C ATOM 903 CG ASN A 87 32.499 -11.547 14.408 1.00 25.02 C ATOM 904 OD1 ASN A 87 33.183 -12.503 14.765 1.00 11.53 O ATOM 905 ND2 ASN A 87 32.799 -10.327 14.828 1.00 71.10 N ATOM 0 H ASN A 87 31.033 -14.134 14.316 1.00 22.42 H new ATOM 0 HA ASN A 87 29.867 -11.595 15.065 1.00 22.24 H new ATOM 0 HB2 ASN A 87 31.563 -12.447 12.700 1.00 54.51 H new ATOM 0 HB3 ASN A 87 31.048 -10.802 13.014 1.00 54.51 H new ATOM 0 HD21 ASN A 87 33.597 -10.182 15.447 1.00 71.10 H new ATOM 0 HD22 ASN A 87 32.232 -9.532 14.533 1.00 71.10 H new ATOM 912 N TYR A 88 27.985 -13.338 13.334 1.00 11.15 N ATOM 913 CA TYR A 88 26.685 -13.388 12.659 1.00 33.03 C ATOM 914 C TYR A 88 25.814 -12.214 13.105 1.00 71.00 C ATOM 915 O TYR A 88 25.288 -11.498 12.259 1.00 23.33 O ATOM 916 CB TYR A 88 25.975 -14.721 12.950 1.00 32.21 C ATOM 917 CG TYR A 88 24.580 -14.882 12.367 1.00 4.15 C ATOM 918 CD1 TYR A 88 24.410 -14.981 10.976 1.00 72.31 C ATOM 919 CD2 TYR A 88 23.453 -14.956 13.212 1.00 24.35 C ATOM 920 CE1 TYR A 88 23.127 -15.145 10.425 1.00 2.34 C ATOM 921 CE2 TYR A 88 22.162 -15.103 12.668 1.00 62.20 C ATOM 922 CZ TYR A 88 21.992 -15.183 11.267 1.00 64.23 C ATOM 923 OH TYR A 88 20.740 -15.290 10.737 1.00 4.55 O ATOM 0 H TYR A 88 28.234 -14.218 13.785 1.00 11.15 H new ATOM 0 HA TYR A 88 26.850 -13.314 11.584 1.00 33.03 H new ATOM 0 HB2 TYR A 88 26.599 -15.531 12.572 1.00 32.21 H new ATOM 0 HB3 TYR A 88 25.911 -14.846 14.031 1.00 32.21 H new ATOM 0 HD1 TYR A 88 25.271 -14.931 10.326 1.00 72.31 H new ATOM 0 HD2 TYR A 88 23.581 -14.900 14.283 1.00 24.35 H new ATOM 0 HE1 TYR A 88 23.008 -15.242 9.356 1.00 2.34 H new ATOM 0 HE2 TYR A 88 21.303 -15.155 13.321 1.00 62.20 H new ATOM 0 HH TYR A 88 20.079 -15.303 11.460 1.00 4.55 H new ATOM 933 N GLY A 89 25.693 -11.988 14.419 1.00 61.44 N ATOM 934 CA GLY A 89 24.845 -10.930 14.953 1.00 63.30 C ATOM 935 C GLY A 89 25.315 -9.544 14.530 1.00 32.44 C ATOM 936 O GLY A 89 24.485 -8.706 14.183 1.00 13.14 O ATOM 0 H GLY A 89 26.179 -12.532 15.132 1.00 61.44 H new ATOM 0 HA2 GLY A 89 23.820 -11.083 14.614 1.00 63.30 H new ATOM 0 HA3 GLY A 89 24.833 -10.991 16.041 1.00 63.30 H new ATOM 940 N GLU A 90 26.635 -9.318 14.523 1.00 12.45 N ATOM 941 CA GLU A 90 27.250 -8.071 14.076 1.00 64.40 C ATOM 942 C GLU A 90 26.811 -7.807 12.630 1.00 74.40 C ATOM 943 O GLU A 90 26.188 -6.781 12.344 1.00 63.42 O ATOM 944 CB GLU A 90 28.792 -8.149 14.197 1.00 72.43 C ATOM 945 CG GLU A 90 29.349 -8.241 15.631 1.00 43.42 C ATOM 946 CD GLU A 90 29.508 -6.895 16.354 1.00 3.14 C ATOM 947 OE1 GLU A 90 28.792 -5.919 16.032 1.00 73.32 O ATOM 948 OE2 GLU A 90 30.383 -6.798 17.254 1.00 13.41 O1- ATOM 0 H GLU A 90 27.314 -10.012 14.834 1.00 12.45 H new ATOM 0 HA GLU A 90 26.924 -7.244 14.707 1.00 64.40 H new ATOM 0 HB2 GLU A 90 29.138 -9.018 13.637 1.00 72.43 H new ATOM 0 HB3 GLU A 90 29.220 -7.269 13.717 1.00 72.43 H new ATOM 0 HG2 GLU A 90 28.689 -8.877 16.221 1.00 43.42 H new ATOM 0 HG3 GLU A 90 30.320 -8.735 15.596 1.00 43.42 H new ATOM 955 N VAL A 91 27.108 -8.737 11.714 1.00 23.32 N ATOM 956 CA VAL A 91 26.888 -8.530 10.286 1.00 62.34 C ATOM 957 C VAL A 91 25.397 -8.507 9.937 1.00 31.34 C ATOM 958 O VAL A 91 24.965 -7.660 9.158 1.00 45.54 O ATOM 959 CB VAL A 91 27.719 -9.547 9.476 1.00 30.25 C ATOM 960 CG1 VAL A 91 27.248 -11.007 9.530 1.00 22.45 C ATOM 961 CG2 VAL A 91 27.831 -9.097 8.017 1.00 10.51 C ATOM 0 H VAL A 91 27.505 -9.648 11.945 1.00 23.32 H new ATOM 0 HA VAL A 91 27.246 -7.540 10.002 1.00 62.34 H new ATOM 0 HB VAL A 91 28.690 -9.549 9.970 1.00 30.25 H new ATOM 0 HG11 VAL A 91 27.909 -11.625 8.923 1.00 22.45 H new ATOM 0 HG12 VAL A 91 27.268 -11.358 10.562 1.00 22.45 H new ATOM 0 HG13 VAL A 91 26.231 -11.076 9.143 1.00 22.45 H new ATOM 0 HG21 VAL A 91 28.420 -9.823 7.456 1.00 10.51 H new ATOM 0 HG22 VAL A 91 26.835 -9.024 7.581 1.00 10.51 H new ATOM 0 HG23 VAL A 91 28.319 -8.123 7.973 1.00 10.51 H new ATOM 971 N LYS A 92 24.591 -9.383 10.543 1.00 70.00 N ATOM 972 CA LYS A 92 23.139 -9.399 10.365 1.00 13.55 C ATOM 973 C LYS A 92 22.559 -8.052 10.761 1.00 43.12 C ATOM 974 O LYS A 92 21.813 -7.458 9.983 1.00 73.14 O ATOM 975 CB LYS A 92 22.501 -10.550 11.163 1.00 23.05 C ATOM 976 CG LYS A 92 20.973 -10.662 10.988 1.00 3.43 C ATOM 977 CD LYS A 92 20.149 -9.887 12.037 1.00 31.35 C ATOM 978 CE LYS A 92 18.636 -9.993 11.830 1.00 54.31 C ATOM 979 NZ LYS A 92 18.154 -11.383 11.831 1.00 21.34 N1+ ATOM 0 H LYS A 92 24.932 -10.107 11.176 1.00 70.00 H new ATOM 0 HA LYS A 92 22.910 -9.574 9.314 1.00 13.55 H new ATOM 0 HB2 LYS A 92 22.961 -11.490 10.857 1.00 23.05 H new ATOM 0 HB3 LYS A 92 22.726 -10.414 12.221 1.00 23.05 H new ATOM 0 HG2 LYS A 92 20.706 -10.299 9.995 1.00 3.43 H new ATOM 0 HG3 LYS A 92 20.692 -11.714 11.029 1.00 3.43 H new ATOM 0 HD2 LYS A 92 20.398 -10.260 13.030 1.00 31.35 H new ATOM 0 HD3 LYS A 92 20.438 -8.836 12.010 1.00 31.35 H new ATOM 0 HE2 LYS A 92 18.127 -9.437 12.617 1.00 54.31 H new ATOM 0 HE3 LYS A 92 18.370 -9.522 10.884 1.00 54.31 H new ATOM 0 HZ1 LYS A 92 17.114 -11.390 11.806 1.00 21.34 H new ATOM 0 HZ2 LYS A 92 18.524 -11.879 10.995 1.00 21.34 H new ATOM 0 HZ3 LYS A 92 18.483 -11.864 12.692 1.00 21.34 H new ATOM 993 N ALA A 93 22.879 -7.569 11.964 1.00 43.53 N ATOM 994 CA ALA A 93 22.368 -6.288 12.417 1.00 62.04 C ATOM 995 C ALA A 93 22.868 -5.178 11.491 1.00 71.31 C ATOM 996 O ALA A 93 22.120 -4.246 11.194 1.00 51.22 O ATOM 997 CB ALA A 93 22.782 -6.044 13.873 1.00 65.30 C ATOM 0 H ALA A 93 23.485 -8.046 12.632 1.00 43.53 H new ATOM 0 HA ALA A 93 21.279 -6.291 12.380 1.00 62.04 H new ATOM 0 HB1 ALA A 93 22.395 -5.081 14.205 1.00 65.30 H new ATOM 0 HB2 ALA A 93 22.377 -6.835 14.504 1.00 65.30 H new ATOM 0 HB3 ALA A 93 23.870 -6.042 13.947 1.00 65.30 H new ATOM 1003 N ALA A 94 24.130 -5.244 11.047 1.00 33.04 N ATOM 1004 CA ALA A 94 24.724 -4.214 10.208 1.00 24.03 C ATOM 1005 C ALA A 94 24.001 -4.122 8.867 1.00 50.43 C ATOM 1006 O ALA A 94 23.769 -3.006 8.387 1.00 30.31 O ATOM 1007 CB ALA A 94 26.216 -4.478 9.997 1.00 21.25 C ATOM 0 H ALA A 94 24.761 -6.015 11.263 1.00 33.04 H new ATOM 0 HA ALA A 94 24.615 -3.258 10.721 1.00 24.03 H new ATOM 0 HB1 ALA A 94 26.638 -3.695 9.367 1.00 21.25 H new ATOM 0 HB2 ALA A 94 26.725 -4.482 10.961 1.00 21.25 H new ATOM 0 HB3 ALA A 94 26.349 -5.445 9.513 1.00 21.25 H new ATOM 1013 N TYR A 95 23.645 -5.268 8.275 1.00 23.33 N ATOM 1014 CA TYR A 95 22.824 -5.354 7.084 1.00 64.04 C ATOM 1015 C TYR A 95 21.466 -4.739 7.348 1.00 30.41 C ATOM 1016 O TYR A 95 21.113 -3.787 6.669 1.00 74.11 O ATOM 1017 CB TYR A 95 22.686 -6.817 6.674 1.00 41.13 C ATOM 1018 CG TYR A 95 21.793 -7.101 5.476 1.00 52.43 C ATOM 1019 CD1 TYR A 95 22.227 -6.799 4.169 1.00 45.20 C ATOM 1020 CD2 TYR A 95 20.580 -7.792 5.665 1.00 10.54 C ATOM 1021 CE1 TYR A 95 21.484 -7.231 3.056 1.00 44.42 C ATOM 1022 CE2 TYR A 95 19.835 -8.231 4.557 1.00 72.23 C ATOM 1023 CZ TYR A 95 20.298 -7.974 3.247 1.00 12.35 C ATOM 1024 OH TYR A 95 19.622 -8.476 2.174 1.00 22.42 O ATOM 0 H TYR A 95 23.933 -6.180 8.629 1.00 23.33 H new ATOM 0 HA TYR A 95 23.295 -4.802 6.270 1.00 64.04 H new ATOM 0 HB2 TYR A 95 23.681 -7.207 6.459 1.00 41.13 H new ATOM 0 HB3 TYR A 95 22.302 -7.376 7.527 1.00 41.13 H new ATOM 0 HD1 TYR A 95 23.135 -6.233 4.022 1.00 45.20 H new ATOM 0 HD2 TYR A 95 20.221 -7.985 6.665 1.00 10.54 H new ATOM 0 HE1 TYR A 95 21.820 -6.995 2.057 1.00 44.42 H new ATOM 0 HE2 TYR A 95 18.908 -8.765 4.707 1.00 72.23 H new ATOM 0 HH TYR A 95 18.830 -8.962 2.485 1.00 22.42 H new ATOM 1034 N GLU A 96 20.714 -5.248 8.325 1.00 63.31 N ATOM 1035 CA GLU A 96 19.335 -4.837 8.559 1.00 62.33 C ATOM 1036 C GLU A 96 19.245 -3.334 8.828 1.00 21.12 C ATOM 1037 O GLU A 96 18.429 -2.649 8.208 1.00 62.11 O ATOM 1038 CB GLU A 96 18.742 -5.653 9.711 1.00 11.55 C ATOM 1039 CG GLU A 96 18.438 -7.103 9.296 1.00 50.41 C ATOM 1040 CD GLU A 96 16.946 -7.441 9.359 1.00 31.02 C ATOM 1041 OE1 GLU A 96 16.372 -7.389 10.471 1.00 53.40 O1- ATOM 1042 OE2 GLU A 96 16.373 -7.836 8.320 1.00 65.32 O ATOM 0 H GLU A 96 21.048 -5.959 8.976 1.00 63.31 H new ATOM 0 HA GLU A 96 18.750 -5.033 7.660 1.00 62.33 H new ATOM 0 HB2 GLU A 96 19.438 -5.655 10.550 1.00 11.55 H new ATOM 0 HB3 GLU A 96 17.826 -5.176 10.059 1.00 11.55 H new ATOM 0 HG2 GLU A 96 18.800 -7.269 8.281 1.00 50.41 H new ATOM 0 HG3 GLU A 96 18.987 -7.784 9.946 1.00 50.41 H new ATOM 1049 N ALA A 97 20.101 -2.803 9.705 1.00 63.20 N ATOM 1050 CA ALA A 97 20.135 -1.379 9.995 1.00 4.22 C ATOM 1051 C ALA A 97 20.504 -0.576 8.742 1.00 43.50 C ATOM 1052 O ALA A 97 19.791 0.373 8.402 1.00 24.15 O ATOM 1053 CB ALA A 97 21.055 -1.102 11.185 1.00 12.32 C ATOM 0 H ALA A 97 20.784 -3.350 10.228 1.00 63.20 H new ATOM 0 HA ALA A 97 19.139 -1.045 10.285 1.00 4.22 H new ATOM 0 HB1 ALA A 97 21.071 -0.032 11.391 1.00 12.32 H new ATOM 0 HB2 ALA A 97 20.687 -1.635 12.062 1.00 12.32 H new ATOM 0 HB3 ALA A 97 22.064 -1.442 10.952 1.00 12.32 H new ATOM 1059 N ALA A 98 21.561 -0.963 8.015 1.00 64.24 N ATOM 1060 CA ALA A 98 21.927 -0.304 6.762 1.00 63.02 C ATOM 1061 C ALA A 98 20.835 -0.432 5.696 1.00 65.33 C ATOM 1062 O ALA A 98 20.745 0.441 4.837 1.00 14.33 O ATOM 1063 CB ALA A 98 23.222 -0.906 6.216 1.00 23.14 C ATOM 0 H ALA A 98 22.177 -1.732 8.278 1.00 64.24 H new ATOM 0 HA ALA A 98 22.060 0.754 6.986 1.00 63.02 H new ATOM 0 HB1 ALA A 98 23.488 -0.410 5.283 1.00 23.14 H new ATOM 0 HB2 ALA A 98 24.023 -0.767 6.942 1.00 23.14 H new ATOM 0 HB3 ALA A 98 23.079 -1.971 6.033 1.00 23.14 H new ATOM 1069 N PHE A 99 20.032 -1.492 5.723 1.00 45.41 N ATOM 1070 CA PHE A 99 18.981 -1.788 4.761 1.00 1.21 C ATOM 1071 C PHE A 99 17.803 -0.857 5.024 1.00 73.00 C ATOM 1072 O PHE A 99 17.315 -0.247 4.075 1.00 31.14 O ATOM 1073 CB PHE A 99 18.627 -3.286 4.842 1.00 22.05 C ATOM 1074 CG PHE A 99 17.341 -3.755 4.180 1.00 43.23 C ATOM 1075 CD1 PHE A 99 16.957 -3.278 2.911 1.00 74.42 C ATOM 1076 CD2 PHE A 99 16.536 -4.716 4.829 1.00 4.32 C ATOM 1077 CE1 PHE A 99 15.762 -3.727 2.319 1.00 4.41 C ATOM 1078 CE2 PHE A 99 15.342 -5.163 4.236 1.00 32.04 C ATOM 1079 CZ PHE A 99 14.948 -4.660 2.985 1.00 45.31 C ATOM 0 H PHE A 99 20.102 -2.201 6.453 1.00 45.41 H new ATOM 0 HA PHE A 99 19.305 -1.606 3.736 1.00 1.21 H new ATOM 0 HB2 PHE A 99 19.452 -3.848 4.403 1.00 22.05 H new ATOM 0 HB3 PHE A 99 18.579 -3.561 5.896 1.00 22.05 H new ATOM 0 HD1 PHE A 99 17.581 -2.566 2.391 1.00 74.42 H new ATOM 0 HD2 PHE A 99 16.839 -5.111 5.788 1.00 4.32 H new ATOM 0 HE1 PHE A 99 15.469 -3.353 1.349 1.00 4.41 H new ATOM 0 HE2 PHE A 99 14.728 -5.893 4.742 1.00 32.04 H new ATOM 0 HZ PHE A 99 14.022 -4.989 2.536 1.00 45.31 H new ATOM 1089 N ASN A 100 17.397 -0.667 6.289 1.00 54.21 N ATOM 1090 CA ASN A 100 16.406 0.342 6.625 1.00 54.40 C ATOM 1091 C ASN A 100 16.914 1.710 6.210 1.00 21.24 C ATOM 1092 O ASN A 100 16.174 2.500 5.637 1.00 63.33 O ATOM 1093 CB ASN A 100 16.105 0.441 8.128 1.00 13.13 C ATOM 1094 CG ASN A 100 15.874 -0.841 8.901 1.00 32.43 C ATOM 1095 OD1 ASN A 100 15.013 -1.655 8.579 1.00 32.32 O ATOM 1096 ND2 ASN A 100 16.590 -1.000 9.995 1.00 24.02 N ATOM 0 H ASN A 100 17.744 -1.201 7.086 1.00 54.21 H new ATOM 0 HA ASN A 100 15.499 0.041 6.101 1.00 54.40 H new ATOM 0 HB2 ASN A 100 16.935 0.968 8.599 1.00 13.13 H new ATOM 0 HB3 ASN A 100 15.220 1.066 8.249 1.00 13.13 H new ATOM 0 HD21 ASN A 100 16.434 -1.811 10.593 1.00 24.02 H new ATOM 0 HD22 ASN A 100 17.300 -0.312 10.244 1.00 24.02 H new ATOM 1103 N ASN A 101 18.174 1.998 6.547 1.00 42.12 N ATOM 1104 CA ASN A 101 18.775 3.298 6.349 1.00 51.14 C ATOM 1105 C ASN A 101 18.815 3.631 4.864 1.00 41.31 C ATOM 1106 O ASN A 101 18.408 4.728 4.506 1.00 33.15 O ATOM 1107 CB ASN A 101 20.164 3.318 6.986 1.00 64.00 C ATOM 1108 CG ASN A 101 20.969 4.526 6.548 1.00 31.14 C ATOM 1109 OD1 ASN A 101 20.849 5.614 7.107 1.00 41.50 O ATOM 1110 ND2 ASN A 101 21.814 4.351 5.555 1.00 45.11 N ATOM 0 H ASN A 101 18.805 1.318 6.970 1.00 42.12 H new ATOM 0 HA ASN A 101 18.176 4.068 6.835 1.00 51.14 H new ATOM 0 HB2 ASN A 101 20.066 3.321 8.072 1.00 64.00 H new ATOM 0 HB3 ASN A 101 20.700 2.408 6.717 1.00 64.00 H new ATOM 0 HD21 ASN A 101 22.389 5.129 5.232 1.00 45.11 H new ATOM 0 HD22 ASN A 101 21.894 3.437 5.108 1.00 45.11 H new ATOM 1117 N ALA A 102 19.262 2.701 4.013 1.00 63.14 N ATOM 1118 CA ALA A 102 19.364 2.930 2.578 1.00 34.41 C ATOM 1119 C ALA A 102 17.971 3.105 1.989 1.00 53.24 C ATOM 1120 O ALA A 102 17.723 4.067 1.272 1.00 5.55 O ATOM 1121 CB ALA A 102 20.089 1.776 1.873 1.00 43.20 C ATOM 0 H ALA A 102 19.562 1.771 4.305 1.00 63.14 H new ATOM 0 HA ALA A 102 19.949 3.836 2.420 1.00 34.41 H new ATOM 0 HB1 ALA A 102 20.146 1.981 0.804 1.00 43.20 H new ATOM 0 HB2 ALA A 102 21.096 1.677 2.278 1.00 43.20 H new ATOM 0 HB3 ALA A 102 19.540 0.848 2.035 1.00 43.20 H new ATOM 1127 N PHE A 103 17.053 2.179 2.280 1.00 71.32 N ATOM 1128 CA PHE A 103 15.727 2.201 1.682 1.00 10.42 C ATOM 1129 C PHE A 103 14.958 3.441 2.142 1.00 34.21 C ATOM 1130 O PHE A 103 14.277 4.064 1.329 1.00 63.00 O ATOM 1131 CB PHE A 103 15.002 0.886 2.016 1.00 2.43 C ATOM 1132 CG PHE A 103 13.916 0.479 1.037 1.00 73.41 C ATOM 1133 CD1 PHE A 103 12.665 1.123 1.046 1.00 30.01 C ATOM 1134 CD2 PHE A 103 14.148 -0.574 0.129 1.00 22.14 C ATOM 1135 CE1 PHE A 103 11.663 0.715 0.149 1.00 63.42 C ATOM 1136 CE2 PHE A 103 13.139 -0.982 -0.760 1.00 63.42 C ATOM 1137 CZ PHE A 103 11.894 -0.335 -0.755 1.00 74.40 C ATOM 0 H PHE A 103 17.210 1.406 2.927 1.00 71.32 H new ATOM 0 HA PHE A 103 15.800 2.270 0.597 1.00 10.42 H new ATOM 0 HB2 PHE A 103 15.740 0.086 2.068 1.00 2.43 H new ATOM 0 HB3 PHE A 103 14.559 0.976 3.008 1.00 2.43 H new ATOM 0 HD1 PHE A 103 12.475 1.928 1.740 1.00 30.01 H new ATOM 0 HD2 PHE A 103 15.107 -1.070 0.116 1.00 22.14 H new ATOM 0 HE1 PHE A 103 10.705 1.214 0.155 1.00 63.42 H new ATOM 0 HE2 PHE A 103 13.322 -1.794 -1.448 1.00 63.42 H new ATOM 0 HZ PHE A 103 11.119 -0.642 -1.441 1.00 74.40 H new ATOM 1147 N ASN A 104 15.093 3.850 3.410 1.00 50.11 N ATOM 1148 CA ASN A 104 14.582 5.139 3.857 1.00 4.45 C ATOM 1149 C ASN A 104 15.309 6.265 3.146 1.00 5.52 C ATOM 1150 O ASN A 104 14.645 7.225 2.792 1.00 11.55 O ATOM 1151 CB ASN A 104 14.673 5.336 5.377 1.00 42.22 C ATOM 1152 CG ASN A 104 13.889 6.572 5.825 1.00 63.05 C ATOM 1153 OD1 ASN A 104 14.315 7.773 5.495 1.00 65.31 O flip ATOM 1154 ND2 ASN A 104 12.823 6.489 6.428 1.00 41.12 N flip ATOM 0 H ASN A 104 15.552 3.303 4.139 1.00 50.11 H new ATOM 0 HA ASN A 104 13.523 5.156 3.601 1.00 4.45 H new ATOM 0 HB2 ASN A 104 14.285 4.453 5.884 1.00 42.22 H new ATOM 0 HB3 ASN A 104 15.718 5.439 5.671 1.00 42.22 H new ATOM 0 HD21 ASN A 104 12.461 5.575 6.700 1.00 41.12 H new ATOM 0 HD22 ASN A 104 12.299 7.334 6.657 1.00 41.12 H new ATOM 1161 N ALA A 105 16.629 6.218 2.962 1.00 74.21 N ATOM 1162 CA ALA A 105 17.386 7.301 2.352 1.00 32.11 C ATOM 1163 C ALA A 105 16.781 7.618 0.988 1.00 70.23 C ATOM 1164 O ALA A 105 16.298 8.730 0.793 1.00 51.52 O ATOM 1165 CB ALA A 105 18.880 6.958 2.267 1.00 43.20 C ATOM 0 H ALA A 105 17.203 5.420 3.235 1.00 74.21 H new ATOM 0 HA ALA A 105 17.320 8.193 2.975 1.00 32.11 H new ATOM 0 HB1 ALA A 105 19.418 7.787 1.807 1.00 43.20 H new ATOM 0 HB2 ALA A 105 19.271 6.784 3.269 1.00 43.20 H new ATOM 0 HB3 ALA A 105 19.013 6.060 1.664 1.00 43.20 H new ATOM 1171 N VAL A 106 16.737 6.641 0.076 1.00 34.02 N ATOM 1172 CA VAL A 106 16.151 6.836 -1.247 1.00 45.31 C ATOM 1173 C VAL A 106 14.667 7.231 -1.153 1.00 42.20 C ATOM 1174 O VAL A 106 14.266 8.224 -1.765 1.00 34.15 O ATOM 1175 CB VAL A 106 16.445 5.625 -2.164 1.00 1.52 C ATOM 1176 CG1 VAL A 106 16.064 4.253 -1.607 1.00 44.51 C ATOM 1177 CG2 VAL A 106 15.829 5.837 -3.556 1.00 33.23 C ATOM 0 H VAL A 106 17.104 5.703 0.235 1.00 34.02 H new ATOM 0 HA VAL A 106 16.632 7.686 -1.730 1.00 45.31 H new ATOM 0 HB VAL A 106 17.533 5.595 -2.230 1.00 1.52 H new ATOM 0 HG11 VAL A 106 16.316 3.482 -2.335 1.00 44.51 H new ATOM 0 HG12 VAL A 106 16.611 4.071 -0.682 1.00 44.51 H new ATOM 0 HG13 VAL A 106 14.993 4.226 -1.406 1.00 44.51 H new ATOM 0 HG21 VAL A 106 16.047 4.974 -4.186 1.00 33.23 H new ATOM 0 HG22 VAL A 106 14.749 5.954 -3.462 1.00 33.23 H new ATOM 0 HG23 VAL A 106 16.253 6.733 -4.009 1.00 33.23 H new ATOM 1187 N ARG A 107 13.844 6.510 -0.376 1.00 13.35 N ATOM 1188 CA ARG A 107 12.412 6.817 -0.268 1.00 31.02 C ATOM 1189 C ARG A 107 12.207 8.249 0.226 1.00 64.14 C ATOM 1190 O ARG A 107 11.372 8.969 -0.323 1.00 13.33 O ATOM 1191 CB ARG A 107 11.690 5.758 0.598 1.00 62.15 C ATOM 1192 CG ARG A 107 10.332 6.209 1.142 1.00 42.31 C ATOM 1193 CD ARG A 107 9.391 5.041 1.440 1.00 52.54 C ATOM 1194 NE ARG A 107 9.857 4.126 2.489 1.00 1.23 N ATOM 1195 CZ ARG A 107 9.498 2.841 2.619 1.00 1.43 C ATOM 1196 NH1 ARG A 107 8.879 2.193 1.632 1.00 50.23 N1+ ATOM 1197 NH2 ARG A 107 9.769 2.188 3.742 1.00 5.22 N ATOM 0 H ARG A 107 14.146 5.713 0.185 1.00 13.35 H new ATOM 0 HA ARG A 107 11.955 6.764 -1.256 1.00 31.02 H new ATOM 0 HB2 ARG A 107 11.549 4.855 0.004 1.00 62.15 H new ATOM 0 HB3 ARG A 107 12.334 5.491 1.436 1.00 62.15 H new ATOM 0 HG2 ARG A 107 10.485 6.787 2.054 1.00 42.31 H new ATOM 0 HG3 ARG A 107 9.860 6.874 0.419 1.00 42.31 H new ATOM 0 HD2 ARG A 107 8.420 5.441 1.732 1.00 52.54 H new ATOM 0 HD3 ARG A 107 9.239 4.472 0.523 1.00 52.54 H new ATOM 0 HE ARG A 107 10.510 4.500 3.178 1.00 1.23 H new ATOM 0 HH11 ARG A 107 8.670 2.675 0.758 1.00 50.23 H new ATOM 0 HH12 ARG A 107 8.614 1.215 1.751 1.00 50.23 H new ATOM 0 HH21 ARG A 107 10.250 2.664 4.505 1.00 5.22 H new ATOM 0 HH22 ARG A 107 9.496 1.210 3.842 1.00 5.22 H new ATOM 1211 N ASN A 108 12.947 8.660 1.255 1.00 72.42 N ATOM 1212 CA ASN A 108 12.855 9.989 1.826 1.00 11.50 C ATOM 1213 C ASN A 108 13.287 11.016 0.795 1.00 63.03 C ATOM 1214 O ASN A 108 12.571 11.985 0.590 1.00 50.14 O ATOM 1215 CB ASN A 108 13.692 10.181 3.103 1.00 4.30 C ATOM 1216 CG ASN A 108 13.747 11.658 3.505 1.00 3.34 C ATOM 1217 OD1 ASN A 108 12.735 12.318 3.666 1.00 31.03 O ATOM 1218 ND2 ASN A 108 14.919 12.231 3.693 1.00 62.05 N ATOM 0 H ASN A 108 13.635 8.065 1.717 1.00 72.42 H new ATOM 0 HA ASN A 108 11.812 10.124 2.111 1.00 11.50 H new ATOM 0 HB2 ASN A 108 13.262 9.595 3.915 1.00 4.30 H new ATOM 0 HB3 ASN A 108 14.703 9.807 2.940 1.00 4.30 H new ATOM 0 HD21 ASN A 108 14.969 13.212 3.969 1.00 62.05 H new ATOM 0 HD22 ASN A 108 15.776 11.694 3.563 1.00 62.05 H new ATOM 1225 N LYS A 109 14.448 10.830 0.160 1.00 23.20 N ATOM 1226 CA LYS A 109 14.996 11.784 -0.798 1.00 21.21 C ATOM 1227 C LYS A 109 13.960 12.070 -1.885 1.00 61.43 C ATOM 1228 O LYS A 109 13.674 13.237 -2.154 1.00 45.51 O ATOM 1229 CB LYS A 109 16.311 11.228 -1.369 1.00 65.02 C ATOM 1230 CG LYS A 109 17.251 12.296 -1.943 1.00 33.15 C ATOM 1231 CD LYS A 109 17.934 13.138 -0.848 1.00 24.23 C ATOM 1232 CE LYS A 109 17.290 14.521 -0.660 1.00 63.20 C ATOM 1233 NZ LYS A 109 18.308 15.592 -0.601 1.00 41.34 N1+ ATOM 0 H LYS A 109 15.034 10.007 0.300 1.00 23.20 H new ATOM 0 HA LYS A 109 15.223 12.732 -0.311 1.00 21.21 H new ATOM 0 HB2 LYS A 109 16.834 10.685 -0.582 1.00 65.02 H new ATOM 0 HB3 LYS A 109 16.077 10.507 -2.153 1.00 65.02 H new ATOM 0 HG2 LYS A 109 18.014 11.812 -2.553 1.00 33.15 H new ATOM 0 HG3 LYS A 109 16.686 12.955 -2.603 1.00 33.15 H new ATOM 0 HD2 LYS A 109 17.896 12.595 0.096 1.00 24.23 H new ATOM 0 HD3 LYS A 109 18.987 13.265 -1.100 1.00 24.23 H new ATOM 0 HE2 LYS A 109 16.602 14.717 -1.482 1.00 63.20 H new ATOM 0 HE3 LYS A 109 16.701 14.527 0.257 1.00 63.20 H new ATOM 0 HZ1 LYS A 109 17.838 16.511 -0.474 1.00 41.34 H new ATOM 0 HZ2 LYS A 109 18.950 15.417 0.199 1.00 41.34 H new ATOM 0 HZ3 LYS A 109 18.853 15.602 -1.487 1.00 41.34 H new ATOM 1247 N TYR A 110 13.343 11.018 -2.432 1.00 51.51 N ATOM 1248 CA TYR A 110 12.271 11.136 -3.404 1.00 41.12 C ATOM 1249 C TYR A 110 11.059 11.889 -2.848 1.00 12.42 C ATOM 1250 O TYR A 110 10.646 12.876 -3.458 1.00 44.41 O ATOM 1251 CB TYR A 110 11.907 9.753 -3.978 1.00 72.05 C ATOM 1252 CG TYR A 110 12.600 9.458 -5.299 1.00 22.13 C ATOM 1253 CD1 TYR A 110 12.433 10.344 -6.381 1.00 53.32 C ATOM 1254 CD2 TYR A 110 13.434 8.333 -5.453 1.00 11.41 C ATOM 1255 CE1 TYR A 110 13.111 10.135 -7.590 1.00 30.03 C ATOM 1256 CE2 TYR A 110 14.105 8.109 -6.672 1.00 25.23 C ATOM 1257 CZ TYR A 110 13.961 9.023 -7.743 1.00 5.35 C ATOM 1258 OH TYR A 110 14.649 8.886 -8.909 1.00 14.13 O ATOM 0 H TYR A 110 13.582 10.053 -2.204 1.00 51.51 H new ATOM 0 HA TYR A 110 12.634 11.746 -4.231 1.00 41.12 H new ATOM 0 HB2 TYR A 110 12.174 8.983 -3.254 1.00 72.05 H new ATOM 0 HB3 TYR A 110 10.828 9.697 -4.120 1.00 72.05 H new ATOM 0 HD1 TYR A 110 11.775 11.194 -6.278 1.00 53.32 H new ATOM 0 HD2 TYR A 110 13.560 7.640 -4.634 1.00 11.41 H new ATOM 0 HE1 TYR A 110 12.981 10.829 -8.407 1.00 30.03 H new ATOM 0 HE2 TYR A 110 14.731 7.237 -6.789 1.00 25.23 H new ATOM 0 HH TYR A 110 15.327 8.186 -8.808 1.00 14.13 H new ATOM 1268 N VAL A 111 10.451 11.467 -1.728 1.00 43.42 N ATOM 1269 CA VAL A 111 9.255 12.165 -1.236 1.00 21.23 C ATOM 1270 C VAL A 111 9.581 13.616 -0.882 1.00 61.15 C ATOM 1271 O VAL A 111 8.792 14.498 -1.201 1.00 11.31 O ATOM 1272 CB VAL A 111 8.551 11.414 -0.088 1.00 42.42 C ATOM 1273 CG1 VAL A 111 9.361 11.307 1.201 1.00 63.44 C ATOM 1274 CG2 VAL A 111 7.208 12.067 0.264 1.00 42.53 C ATOM 0 H VAL A 111 10.755 10.674 -1.163 1.00 43.42 H new ATOM 0 HA VAL A 111 8.531 12.181 -2.050 1.00 21.23 H new ATOM 0 HB VAL A 111 8.417 10.407 -0.482 1.00 42.42 H new ATOM 0 HG11 VAL A 111 8.784 10.763 1.949 1.00 63.44 H new ATOM 0 HG12 VAL A 111 10.291 10.775 1.003 1.00 63.44 H new ATOM 0 HG13 VAL A 111 9.587 12.306 1.573 1.00 63.44 H new ATOM 0 HG21 VAL A 111 6.737 11.514 1.077 1.00 42.53 H new ATOM 0 HG22 VAL A 111 7.375 13.098 0.576 1.00 42.53 H new ATOM 0 HG23 VAL A 111 6.557 12.053 -0.610 1.00 42.53 H new ATOM 1284 N GLN A 112 10.737 13.882 -0.273 1.00 52.12 N ATOM 1285 CA GLN A 112 11.220 15.227 0.018 1.00 50.53 C ATOM 1286 C GLN A 112 11.170 16.074 -1.252 1.00 22.23 C ATOM 1287 O GLN A 112 10.493 17.100 -1.274 1.00 24.43 O ATOM 1288 CB GLN A 112 12.646 15.191 0.610 1.00 30.24 C ATOM 1289 CG GLN A 112 12.670 15.114 2.148 1.00 74.43 C ATOM 1290 CD GLN A 112 12.719 16.516 2.745 1.00 32.14 C ATOM 1291 OE1 GLN A 112 13.755 16.952 3.252 1.00 54.52 O ATOM 1292 NE2 GLN A 112 11.646 17.275 2.646 1.00 34.24 N ATOM 0 H GLN A 112 11.376 13.150 0.038 1.00 52.12 H new ATOM 0 HA GLN A 112 10.572 15.680 0.768 1.00 50.53 H new ATOM 0 HB2 GLN A 112 13.179 14.332 0.203 1.00 30.24 H new ATOM 0 HB3 GLN A 112 13.186 16.082 0.290 1.00 30.24 H new ATOM 0 HG2 GLN A 112 11.785 14.589 2.507 1.00 74.43 H new ATOM 0 HG3 GLN A 112 13.536 14.540 2.477 1.00 74.43 H new ATOM 0 HE21 GLN A 112 10.795 16.903 2.225 1.00 34.24 H new ATOM 0 HE22 GLN A 112 11.667 18.235 2.991 1.00 34.24 H new ATOM 1301 N ARG A 113 11.863 15.644 -2.308 1.00 23.41 N ATOM 1302 CA ARG A 113 11.941 16.384 -3.564 1.00 12.21 C ATOM 1303 C ARG A 113 10.569 16.561 -4.214 1.00 61.04 C ATOM 1304 O ARG A 113 10.287 17.638 -4.725 1.00 21.24 O ATOM 1305 CB ARG A 113 12.920 15.675 -4.510 1.00 51.42 C ATOM 1306 CG ARG A 113 14.376 15.902 -4.077 1.00 31.44 C ATOM 1307 CD ARG A 113 15.343 15.141 -4.989 1.00 2.53 C ATOM 1308 NE ARG A 113 16.748 15.485 -4.723 1.00 51.44 N ATOM 1309 CZ ARG A 113 17.373 16.591 -5.148 1.00 54.22 C ATOM 1310 NH1 ARG A 113 16.747 17.487 -5.895 1.00 11.51 N1+ ATOM 1311 NH2 ARG A 113 18.630 16.782 -4.797 1.00 5.25 N ATOM 0 H ARG A 113 12.387 14.769 -2.314 1.00 23.41 H new ATOM 0 HA ARG A 113 12.309 17.387 -3.351 1.00 12.21 H new ATOM 0 HB2 ARG A 113 12.705 14.607 -4.525 1.00 51.42 H new ATOM 0 HB3 ARG A 113 12.779 16.043 -5.526 1.00 51.42 H new ATOM 0 HG2 ARG A 113 14.606 16.967 -4.105 1.00 31.44 H new ATOM 0 HG3 ARG A 113 14.508 15.574 -3.046 1.00 31.44 H new ATOM 0 HD2 ARG A 113 15.201 14.069 -4.851 1.00 2.53 H new ATOM 0 HD3 ARG A 113 15.108 15.363 -6.030 1.00 2.53 H new ATOM 0 HE ARG A 113 17.293 14.825 -4.168 1.00 51.44 H new ATOM 0 HH11 ARG A 113 15.772 17.341 -6.156 1.00 11.51 H new ATOM 0 HH12 ARG A 113 17.240 18.323 -6.209 1.00 11.51 H new ATOM 0 HH21 ARG A 113 19.107 16.095 -4.213 1.00 5.25 H new ATOM 0 HH22 ARG A 113 19.125 17.617 -5.109 1.00 5.25 H new ATOM 1325 N PHE A 114 9.708 15.546 -4.204 1.00 74.15 N ATOM 1326 CA PHE A 114 8.387 15.604 -4.830 1.00 5.42 C ATOM 1327 C PHE A 114 7.442 16.494 -4.025 1.00 73.34 C ATOM 1328 O PHE A 114 6.924 17.473 -4.555 1.00 74.01 O ATOM 1329 CB PHE A 114 7.879 14.160 -4.984 1.00 14.20 C ATOM 1330 CG PHE A 114 6.544 13.938 -5.674 1.00 64.35 C ATOM 1331 CD1 PHE A 114 6.119 14.757 -6.740 1.00 34.44 C ATOM 1332 CD2 PHE A 114 5.751 12.837 -5.294 1.00 74.15 C ATOM 1333 CE1 PHE A 114 4.904 14.487 -7.393 1.00 3.22 C ATOM 1334 CE2 PHE A 114 4.538 12.571 -5.950 1.00 42.51 C ATOM 1335 CZ PHE A 114 4.105 13.406 -6.990 1.00 43.55 C ATOM 0 H PHE A 114 9.909 14.651 -3.757 1.00 74.15 H new ATOM 0 HA PHE A 114 8.440 16.061 -5.818 1.00 5.42 H new ATOM 0 HB2 PHE A 114 8.635 13.598 -5.533 1.00 14.20 H new ATOM 0 HB3 PHE A 114 7.816 13.721 -3.988 1.00 14.20 H new ATOM 0 HD1 PHE A 114 6.727 15.592 -7.055 1.00 34.44 H new ATOM 0 HD2 PHE A 114 6.079 12.192 -4.492 1.00 74.15 H new ATOM 0 HE1 PHE A 114 4.583 15.116 -8.210 1.00 3.22 H new ATOM 0 HE2 PHE A 114 3.939 11.723 -5.653 1.00 42.51 H new ATOM 0 HZ PHE A 114 3.161 13.218 -7.479 1.00 43.55 H new ATOM 1345 N GLN A 115 7.226 16.214 -2.740 1.00 23.30 N ATOM 1346 CA GLN A 115 6.391 17.008 -1.868 1.00 45.23 C ATOM 1347 C GLN A 115 6.894 18.450 -1.793 1.00 42.54 C ATOM 1348 O GLN A 115 6.089 19.341 -1.571 1.00 10.50 O ATOM 1349 CB GLN A 115 6.331 16.312 -0.501 1.00 31.03 C ATOM 1350 CG GLN A 115 4.935 16.429 0.100 1.00 12.22 C ATOM 1351 CD GLN A 115 4.830 15.856 1.515 1.00 25.10 C ATOM 1352 OE1 GLN A 115 5.498 14.754 1.819 1.00 30.32 O flip ATOM 1353 NE2 GLN A 115 4.107 16.372 2.361 1.00 65.31 N flip ATOM 0 H GLN A 115 7.641 15.407 -2.275 1.00 23.30 H new ATOM 0 HA GLN A 115 5.377 17.078 -2.261 1.00 45.23 H new ATOM 0 HB2 GLN A 115 6.599 15.261 -0.610 1.00 31.03 H new ATOM 0 HB3 GLN A 115 7.062 16.759 0.173 1.00 31.03 H new ATOM 0 HG2 GLN A 115 4.643 17.479 0.119 1.00 12.22 H new ATOM 0 HG3 GLN A 115 4.225 15.913 -0.546 1.00 12.22 H new ATOM 0 HE21 GLN A 115 3.587 17.221 2.139 1.00 65.31 H new ATOM 0 HE22 GLN A 115 4.025 15.952 3.287 1.00 65.31 H new