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 104 ASN : amide:sc= -0.734 K(o=-1.4,f=-0.016) USER MOD Set 1.2: A 108 ASN : amide:sc= -0.666 K(o=-1.4,f=-0.016) USER MOD Set 2.1: A 88 TYR OH : rot 166:sc= 0.476 USER MOD Set 2.2: A 92 LYS NZ :NH3+ -115:sc= 0.525 (180deg=-0.0117) USER MOD Set 3.1: A 53 TYR OH : rot 65:sc= 1.11 USER MOD Set 3.2: A 57 HIS : no HD1:sc= 0.264 K(o=1.4,f=-1.9) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.213 X(o=-0.21,f=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 87 ASN : amide:sc= -0.046 X(o=-0.046,f=-0.046) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= -0.0703 X(o=-0.07,f=-0.028) USER MOD Single : A 101 ASN : amide:sc= -0.694 X(o=-0.69,f=-0.22) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 TYR OH : rot -137:sc= 1.17 USER MOD Single : A 112 GLN : amide:sc= -0.245 X(o=-0.24,f=-0.24) USER MOD Single : A 115 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.866 10.065 -1.961 1.00 44.51 N ATOM 394 CA VAL A 50 3.198 9.613 -1.613 1.00 30.44 C ATOM 395 C VAL A 50 3.331 8.177 -2.127 1.00 1.42 C ATOM 396 O VAL A 50 4.247 7.873 -2.895 1.00 53.54 O ATOM 397 CB VAL A 50 3.385 9.764 -0.089 1.00 64.14 C ATOM 398 CG1 VAL A 50 4.662 9.072 0.371 1.00 50.23 C ATOM 399 CG2 VAL A 50 3.394 11.252 0.307 1.00 43.13 C ATOM 0 HA VAL A 50 3.991 10.202 -2.073 1.00 30.44 H new ATOM 0 HB VAL A 50 2.544 9.282 0.410 1.00 64.14 H new ATOM 0 HG11 VAL A 50 4.773 9.192 1.449 1.00 50.23 H new ATOM 0 HG12 VAL A 50 4.609 8.011 0.127 1.00 50.23 H new ATOM 0 HG13 VAL A 50 5.519 9.518 -0.134 1.00 50.23 H new ATOM 0 HG21 VAL A 50 3.527 11.341 1.385 1.00 43.13 H new ATOM 0 HG22 VAL A 50 4.213 11.759 -0.202 1.00 43.13 H new ATOM 0 HG23 VAL A 50 2.448 11.711 0.019 1.00 43.13 H new ATOM 409 N ASN A 51 2.408 7.309 -1.707 1.00 74.43 N ATOM 410 CA ASN A 51 2.328 5.905 -2.067 1.00 21.45 C ATOM 411 C ASN A 51 2.328 5.701 -3.580 1.00 45.43 C ATOM 412 O ASN A 51 2.918 4.726 -4.029 1.00 2.42 O ATOM 413 CB ASN A 51 1.064 5.299 -1.439 1.00 61.32 C ATOM 414 CG ASN A 51 0.733 3.935 -2.029 1.00 10.54 C ATOM 415 OD1 ASN A 51 1.333 2.935 -1.661 1.00 42.42 O ATOM 416 ND2 ASN A 51 -0.232 3.869 -2.935 1.00 43.23 N ATOM 0 H ASN A 51 1.660 7.589 -1.073 1.00 74.43 H new ATOM 0 HA ASN A 51 3.213 5.399 -1.682 1.00 21.45 H new ATOM 0 HB2 ASN A 51 1.204 5.204 -0.362 1.00 61.32 H new ATOM 0 HB3 ASN A 51 0.223 5.975 -1.593 1.00 61.32 H new ATOM 0 HD21 ASN A 51 -0.489 2.970 -3.342 1.00 43.23 H new ATOM 0 HD22 ASN A 51 -0.718 4.718 -3.226 1.00 43.23 H new ATOM 423 N GLU A 52 1.744 6.623 -4.353 1.00 25.14 N ATOM 424 CA GLU A 52 1.794 6.601 -5.819 1.00 41.50 C ATOM 425 C GLU A 52 3.238 6.384 -6.282 1.00 71.20 C ATOM 426 O GLU A 52 3.569 5.386 -6.929 1.00 24.42 O ATOM 427 CB GLU A 52 1.290 7.927 -6.420 1.00 11.14 C ATOM 428 CG GLU A 52 -0.223 8.150 -6.407 1.00 73.03 C ATOM 429 CD GLU A 52 -0.545 9.414 -7.219 1.00 14.54 C ATOM 430 OE1 GLU A 52 -0.368 10.527 -6.668 1.00 30.41 O1- ATOM 431 OE2 GLU A 52 -0.880 9.263 -8.415 1.00 4.21 O ATOM 0 H GLU A 52 1.219 7.412 -3.976 1.00 25.14 H new ATOM 0 HA GLU A 52 1.151 5.789 -6.159 1.00 41.50 H new ATOM 0 HB2 GLU A 52 1.761 8.748 -5.879 1.00 11.14 H new ATOM 0 HB3 GLU A 52 1.635 7.987 -7.452 1.00 11.14 H new ATOM 0 HG2 GLU A 52 -0.735 7.287 -6.833 1.00 73.03 H new ATOM 0 HG3 GLU A 52 -0.580 8.259 -5.383 1.00 73.03 H new ATOM 438 N TYR A 53 4.102 7.334 -5.917 1.00 74.32 N ATOM 439 CA TYR A 53 5.499 7.350 -6.301 1.00 25.41 C ATOM 440 C TYR A 53 6.210 6.139 -5.704 1.00 73.31 C ATOM 441 O TYR A 53 6.976 5.475 -6.401 1.00 22.21 O ATOM 442 CB TYR A 53 6.155 8.662 -5.843 1.00 3.53 C ATOM 443 CG TYR A 53 7.337 9.066 -6.707 1.00 14.11 C ATOM 444 CD1 TYR A 53 8.541 8.338 -6.648 1.00 13.14 C ATOM 445 CD2 TYR A 53 7.193 10.103 -7.651 1.00 33.25 C ATOM 446 CE1 TYR A 53 9.563 8.594 -7.580 1.00 74.04 C ATOM 447 CE2 TYR A 53 8.219 10.366 -8.580 1.00 43.53 C ATOM 448 CZ TYR A 53 9.391 9.581 -8.574 1.00 74.42 C ATOM 449 OH TYR A 53 10.304 9.689 -9.577 1.00 12.25 O ATOM 0 H TYR A 53 3.835 8.127 -5.334 1.00 74.32 H new ATOM 0 HA TYR A 53 5.580 7.294 -7.387 1.00 25.41 H new ATOM 0 HB2 TYR A 53 5.411 9.459 -5.858 1.00 3.53 H new ATOM 0 HB3 TYR A 53 6.486 8.555 -4.810 1.00 3.53 H new ATOM 0 HD1 TYR A 53 8.680 7.584 -5.888 1.00 13.14 H new ATOM 0 HD2 TYR A 53 6.292 10.699 -7.662 1.00 33.25 H new ATOM 0 HE1 TYR A 53 10.484 8.032 -7.535 1.00 74.04 H new ATOM 0 HE2 TYR A 53 8.108 11.167 -9.296 1.00 43.53 H new ATOM 0 HH TYR A 53 10.283 8.878 -10.127 1.00 12.25 H new ATOM 459 N LEU A 54 5.972 5.864 -4.414 1.00 62.13 N ATOM 460 CA LEU A 54 6.657 4.801 -3.679 1.00 4.52 C ATOM 461 C LEU A 54 6.424 3.443 -4.310 1.00 54.54 C ATOM 462 O LEU A 54 7.374 2.674 -4.406 1.00 53.52 O ATOM 463 CB LEU A 54 6.197 4.727 -2.214 1.00 21.31 C ATOM 464 CG LEU A 54 6.601 5.922 -1.343 1.00 12.53 C ATOM 465 CD1 LEU A 54 6.295 5.614 0.126 1.00 53.31 C ATOM 466 CD2 LEU A 54 8.081 6.251 -1.506 1.00 74.11 C ATOM 0 H LEU A 54 5.294 6.378 -3.851 1.00 62.13 H new ATOM 0 HA LEU A 54 7.717 5.051 -3.718 1.00 4.52 H new ATOM 0 HB2 LEU A 54 5.111 4.634 -2.195 1.00 21.31 H new ATOM 0 HB3 LEU A 54 6.602 3.819 -1.768 1.00 21.31 H new ATOM 0 HG LEU A 54 6.025 6.790 -1.665 1.00 12.53 H new ATOM 0 HD11 LEU A 54 6.583 6.465 0.744 1.00 53.31 H new ATOM 0 HD12 LEU A 54 5.228 5.425 0.243 1.00 53.31 H new ATOM 0 HD13 LEU A 54 6.856 4.733 0.438 1.00 53.31 H new ATOM 0 HD21 LEU A 54 8.336 7.103 -0.875 1.00 74.11 H new ATOM 0 HD22 LEU A 54 8.680 5.389 -1.211 1.00 74.11 H new ATOM 0 HD23 LEU A 54 8.287 6.496 -2.548 1.00 74.11 H new ATOM 478 N ALA A 55 5.181 3.145 -4.687 1.00 72.24 N ATOM 479 CA ALA A 55 4.819 1.878 -5.293 1.00 2.42 C ATOM 480 C ALA A 55 5.419 1.812 -6.693 1.00 70.40 C ATOM 481 O ALA A 55 6.110 0.849 -7.022 1.00 61.21 O ATOM 482 CB ALA A 55 3.293 1.731 -5.328 1.00 30.34 C ATOM 0 H ALA A 55 4.395 3.786 -4.577 1.00 72.24 H new ATOM 0 HA ALA A 55 5.215 1.051 -4.704 1.00 2.42 H new ATOM 0 HB1 ALA A 55 3.030 0.777 -5.785 1.00 30.34 H new ATOM 0 HB2 ALA A 55 2.901 1.768 -4.312 1.00 30.34 H new ATOM 0 HB3 ALA A 55 2.862 2.544 -5.913 1.00 30.34 H new ATOM 488 N GLN A 56 5.176 2.847 -7.502 1.00 52.14 N ATOM 489 CA GLN A 56 5.618 2.921 -8.887 1.00 44.50 C ATOM 490 C GLN A 56 7.134 2.732 -9.013 1.00 4.14 C ATOM 491 O GLN A 56 7.593 2.048 -9.925 1.00 13.33 O ATOM 492 CB GLN A 56 5.146 4.275 -9.431 1.00 2.45 C ATOM 493 CG GLN A 56 5.361 4.478 -10.935 1.00 43.31 C ATOM 494 CD GLN A 56 4.948 5.883 -11.380 1.00 13.23 C ATOM 495 OE1 GLN A 56 5.644 6.527 -12.149 1.00 41.43 O ATOM 496 NE2 GLN A 56 3.829 6.408 -10.901 1.00 51.41 N ATOM 0 H GLN A 56 4.655 3.671 -7.201 1.00 52.14 H new ATOM 0 HA GLN A 56 5.186 2.111 -9.475 1.00 44.50 H new ATOM 0 HB2 GLN A 56 4.084 4.387 -9.212 1.00 2.45 H new ATOM 0 HB3 GLN A 56 5.668 5.067 -8.894 1.00 2.45 H new ATOM 0 HG2 GLN A 56 6.411 4.313 -11.178 1.00 43.31 H new ATOM 0 HG3 GLN A 56 4.785 3.737 -11.489 1.00 43.31 H new ATOM 0 HE21 GLN A 56 3.247 5.870 -10.259 1.00 51.41 H new ATOM 0 HE22 GLN A 56 3.550 7.350 -11.175 1.00 51.41 H new ATOM 505 N HIS A 57 7.906 3.313 -8.093 1.00 25.34 N ATOM 506 CA HIS A 57 9.362 3.301 -8.123 1.00 44.24 C ATOM 507 C HIS A 57 9.947 2.338 -7.086 1.00 14.11 C ATOM 508 O HIS A 57 11.142 2.439 -6.810 1.00 51.23 O ATOM 509 CB HIS A 57 9.906 4.730 -7.941 1.00 51.23 C ATOM 510 CG HIS A 57 9.577 5.669 -9.075 1.00 44.22 C ATOM 511 ND1 HIS A 57 8.333 6.184 -9.370 1.00 54.22 N ATOM 512 CD2 HIS A 57 10.472 6.209 -9.961 1.00 33.05 C ATOM 513 CE1 HIS A 57 8.471 7.002 -10.429 1.00 11.11 C ATOM 514 NE2 HIS A 57 9.765 7.080 -10.795 1.00 65.00 N ATOM 0 H HIS A 57 7.524 3.815 -7.291 1.00 25.34 H new ATOM 0 HA HIS A 57 9.678 2.933 -9.099 1.00 44.24 H new ATOM 0 HB2 HIS A 57 9.506 5.143 -7.015 1.00 51.23 H new ATOM 0 HB3 HIS A 57 10.989 4.682 -7.827 1.00 51.23 H new ATOM 0 HD2 HIS A 57 11.531 6.000 -10.007 1.00 33.05 H new ATOM 0 HE1 HIS A 57 7.660 7.522 -10.916 1.00 11.11 H new ATOM 0 HE2 HIS A 57 10.154 7.662 -11.537 1.00 65.00 H new ATOM 522 N ASP A 58 9.171 1.420 -6.489 1.00 22.22 N ATOM 523 CA ASP A 58 9.664 0.606 -5.366 1.00 63.12 C ATOM 524 C ASP A 58 10.912 -0.188 -5.753 1.00 21.40 C ATOM 525 O ASP A 58 11.831 -0.321 -4.949 1.00 33.40 O ATOM 526 CB ASP A 58 8.601 -0.361 -4.824 1.00 13.10 C ATOM 527 CG ASP A 58 9.098 -1.013 -3.528 1.00 33.44 C ATOM 528 OD1 ASP A 58 9.033 -0.358 -2.457 1.00 4.30 O ATOM 529 OD2 ASP A 58 9.573 -2.170 -3.550 1.00 1.31 O1- ATOM 0 H ASP A 58 8.208 1.223 -6.762 1.00 22.22 H new ATOM 0 HA ASP A 58 9.915 1.315 -4.577 1.00 63.12 H new ATOM 0 HB2 ASP A 58 7.671 0.175 -4.637 1.00 13.10 H new ATOM 0 HB3 ASP A 58 8.383 -1.128 -5.567 1.00 13.10 H new ATOM 534 N GLY A 59 10.982 -0.645 -7.012 1.00 44.34 N ATOM 535 CA GLY A 59 12.151 -1.318 -7.565 1.00 65.32 C ATOM 536 C GLY A 59 13.369 -0.412 -7.558 1.00 12.24 C ATOM 537 O GLY A 59 14.421 -0.844 -7.103 1.00 10.42 O ATOM 0 H GLY A 59 10.215 -0.553 -7.678 1.00 44.34 H new ATOM 0 HA2 GLY A 59 12.362 -2.218 -6.987 1.00 65.32 H new ATOM 0 HA3 GLY A 59 11.940 -1.637 -8.585 1.00 65.32 H new ATOM 541 N GLU A 60 13.248 0.820 -8.052 1.00 10.31 N ATOM 542 CA GLU A 60 14.362 1.760 -8.088 1.00 42.34 C ATOM 543 C GLU A 60 14.790 2.113 -6.660 1.00 72.03 C ATOM 544 O GLU A 60 15.976 2.128 -6.351 1.00 74.33 O ATOM 545 CB GLU A 60 13.965 3.007 -8.898 1.00 42.10 C ATOM 546 CG GLU A 60 15.145 3.979 -8.993 1.00 11.33 C ATOM 547 CD GLU A 60 14.897 5.153 -9.942 1.00 1.25 C ATOM 548 OE1 GLU A 60 15.035 4.944 -11.171 1.00 61.14 O ATOM 549 OE2 GLU A 60 14.637 6.272 -9.436 1.00 64.43 O1- ATOM 0 H GLU A 60 12.379 1.191 -8.436 1.00 10.31 H new ATOM 0 HA GLU A 60 15.218 1.303 -8.584 1.00 42.34 H new ATOM 0 HB2 GLU A 60 13.646 2.713 -9.898 1.00 42.10 H new ATOM 0 HB3 GLU A 60 13.116 3.501 -8.425 1.00 42.10 H new ATOM 0 HG2 GLU A 60 15.366 4.367 -7.999 1.00 11.33 H new ATOM 0 HG3 GLU A 60 16.028 3.434 -9.326 1.00 11.33 H new ATOM 556 N ILE A 61 13.832 2.367 -5.770 1.00 45.44 N ATOM 557 CA ILE A 61 14.082 2.735 -4.383 1.00 74.42 C ATOM 558 C ILE A 61 14.863 1.604 -3.691 1.00 64.44 C ATOM 559 O ILE A 61 15.921 1.827 -3.079 1.00 10.55 O ATOM 560 CB ILE A 61 12.726 3.088 -3.717 1.00 13.33 C ATOM 561 CG1 ILE A 61 12.194 4.426 -4.287 1.00 71.00 C ATOM 562 CG2 ILE A 61 12.842 3.157 -2.187 1.00 3.25 C ATOM 563 CD1 ILE A 61 10.719 4.705 -3.961 1.00 62.11 C ATOM 0 H ILE A 61 12.840 2.321 -6.001 1.00 45.44 H new ATOM 0 HA ILE A 61 14.710 3.622 -4.298 1.00 74.42 H new ATOM 0 HB ILE A 61 12.018 2.292 -3.949 1.00 13.33 H new ATOM 0 HG12 ILE A 61 12.802 5.242 -3.896 1.00 71.00 H new ATOM 0 HG13 ILE A 61 12.321 4.424 -5.370 1.00 71.00 H new ATOM 0 HG21 ILE A 61 11.871 3.407 -1.759 1.00 3.25 H new ATOM 0 HG22 ILE A 61 13.170 2.191 -1.803 1.00 3.25 H new ATOM 0 HG23 ILE A 61 13.567 3.922 -1.911 1.00 3.25 H new ATOM 0 HD11 ILE A 61 10.425 5.660 -4.396 1.00 62.11 H new ATOM 0 HD12 ILE A 61 10.098 3.911 -4.376 1.00 62.11 H new ATOM 0 HD13 ILE A 61 10.586 4.742 -2.880 1.00 62.11 H new ATOM 575 N ARG A 62 14.341 0.374 -3.743 1.00 44.21 N ATOM 576 CA ARG A 62 14.999 -0.767 -3.118 1.00 30.12 C ATOM 577 C ARG A 62 16.316 -1.083 -3.814 1.00 53.13 C ATOM 578 O ARG A 62 17.216 -1.583 -3.149 1.00 41.24 O ATOM 579 CB ARG A 62 14.047 -1.971 -3.006 1.00 32.23 C ATOM 580 CG ARG A 62 13.893 -2.748 -4.315 1.00 64.34 C ATOM 581 CD ARG A 62 12.812 -3.829 -4.228 1.00 73.22 C ATOM 582 NE ARG A 62 12.868 -4.714 -5.405 1.00 30.11 N ATOM 583 CZ ARG A 62 13.798 -5.658 -5.615 1.00 63.12 C ATOM 584 NH1 ARG A 62 14.697 -5.931 -4.676 1.00 73.32 N1+ ATOM 585 NH2 ARG A 62 13.831 -6.328 -6.761 1.00 45.03 N ATOM 0 H ARG A 62 13.464 0.148 -4.213 1.00 44.21 H new ATOM 0 HA ARG A 62 15.258 -0.505 -2.092 1.00 30.12 H new ATOM 0 HB2 ARG A 62 14.416 -2.645 -2.233 1.00 32.23 H new ATOM 0 HB3 ARG A 62 13.067 -1.621 -2.683 1.00 32.23 H new ATOM 0 HG2 ARG A 62 13.646 -2.055 -5.119 1.00 64.34 H new ATOM 0 HG3 ARG A 62 14.845 -3.210 -4.574 1.00 64.34 H new ATOM 0 HD2 ARG A 62 12.948 -4.415 -3.319 1.00 73.22 H new ATOM 0 HD3 ARG A 62 11.829 -3.363 -4.163 1.00 73.22 H new ATOM 0 HE ARG A 62 12.144 -4.600 -6.115 1.00 30.11 H new ATOM 0 HH11 ARG A 62 14.682 -5.422 -3.792 1.00 73.32 H new ATOM 0 HH12 ARG A 62 15.403 -6.649 -4.839 1.00 73.32 H new ATOM 0 HH21 ARG A 62 13.146 -6.126 -7.489 1.00 45.03 H new ATOM 0 HH22 ARG A 62 14.541 -7.044 -6.913 1.00 45.03 H new ATOM 599 N ALA A 63 16.442 -0.830 -5.118 1.00 13.24 N ATOM 600 CA ALA A 63 17.682 -1.022 -5.849 1.00 70.13 C ATOM 601 C ALA A 63 18.735 -0.042 -5.333 1.00 5.24 C ATOM 602 O ALA A 63 19.853 -0.477 -5.066 1.00 73.12 O ATOM 603 CB ALA A 63 17.446 -0.873 -7.358 1.00 4.43 C ATOM 0 H ALA A 63 15.676 -0.483 -5.695 1.00 13.24 H new ATOM 0 HA ALA A 63 18.052 -2.034 -5.684 1.00 70.13 H new ATOM 0 HB1 ALA A 63 18.386 -1.020 -7.890 1.00 4.43 H new ATOM 0 HB2 ALA A 63 16.722 -1.618 -7.688 1.00 4.43 H new ATOM 0 HB3 ALA A 63 17.062 0.125 -7.569 1.00 4.43 H new ATOM 609 N GLU A 64 18.370 1.226 -5.137 1.00 72.54 N ATOM 610 CA GLU A 64 19.257 2.269 -4.642 1.00 3.43 C ATOM 611 C GLU A 64 19.781 1.856 -3.268 1.00 12.21 C ATOM 612 O GLU A 64 20.993 1.765 -3.091 1.00 54.24 O ATOM 613 CB GLU A 64 18.483 3.594 -4.579 1.00 21.11 C ATOM 614 CG GLU A 64 19.337 4.793 -4.140 1.00 73.24 C ATOM 615 CD GLU A 64 20.209 5.404 -5.242 1.00 65.52 C ATOM 616 OE1 GLU A 64 20.174 4.927 -6.401 1.00 1.34 O ATOM 617 OE2 GLU A 64 20.825 6.464 -4.981 1.00 4.11 O1- ATOM 0 H GLU A 64 17.425 1.560 -5.324 1.00 72.54 H new ATOM 0 HA GLU A 64 20.110 2.406 -5.307 1.00 3.43 H new ATOM 0 HB2 GLU A 64 18.059 3.803 -5.561 1.00 21.11 H new ATOM 0 HB3 GLU A 64 17.647 3.483 -3.888 1.00 21.11 H new ATOM 0 HG2 GLU A 64 18.676 5.567 -3.749 1.00 73.24 H new ATOM 0 HG3 GLU A 64 19.982 4.480 -3.319 1.00 73.24 H new ATOM 624 N ALA A 65 18.892 1.552 -2.310 1.00 65.31 N ATOM 625 CA ALA A 65 19.347 1.122 -0.988 1.00 13.45 C ATOM 626 C ALA A 65 20.202 -0.156 -1.067 1.00 5.43 C ATOM 627 O ALA A 65 21.205 -0.285 -0.369 1.00 34.53 O ATOM 628 CB ALA A 65 18.149 0.897 -0.077 1.00 50.52 C ATOM 0 H ALA A 65 17.879 1.595 -2.425 1.00 65.31 H new ATOM 0 HA ALA A 65 19.974 1.912 -0.576 1.00 13.45 H new ATOM 0 HB1 ALA A 65 18.494 0.577 0.906 1.00 50.52 H new ATOM 0 HB2 ALA A 65 17.587 1.826 0.021 1.00 50.52 H new ATOM 0 HB3 ALA A 65 17.507 0.127 -0.504 1.00 50.52 H new ATOM 634 N ALA A 66 19.805 -1.120 -1.905 1.00 73.54 N ATOM 635 CA ALA A 66 20.528 -2.374 -2.087 1.00 41.04 C ATOM 636 C ALA A 66 21.823 -2.209 -2.886 1.00 12.24 C ATOM 637 O ALA A 66 22.580 -3.177 -2.974 1.00 74.15 O ATOM 638 CB ALA A 66 19.634 -3.383 -2.808 1.00 3.30 C ATOM 0 H ALA A 66 18.965 -1.047 -2.479 1.00 73.54 H new ATOM 0 HA ALA A 66 20.797 -2.726 -1.091 1.00 41.04 H new ATOM 0 HB1 ALA A 66 20.177 -4.319 -2.943 1.00 3.30 H new ATOM 0 HB2 ALA A 66 18.738 -3.565 -2.214 1.00 3.30 H new ATOM 0 HB3 ALA A 66 19.349 -2.986 -3.782 1.00 3.30 H new ATOM 644 N ALA A 67 22.067 -1.054 -3.511 1.00 33.33 N ATOM 645 CA ALA A 67 23.327 -0.698 -4.152 1.00 32.31 C ATOM 646 C ALA A 67 24.264 0.072 -3.210 1.00 34.13 C ATOM 647 O ALA A 67 25.412 0.335 -3.590 1.00 43.44 O ATOM 648 CB ALA A 67 23.016 0.152 -5.387 1.00 31.35 C ATOM 0 H ALA A 67 21.365 -0.318 -3.585 1.00 33.33 H new ATOM 0 HA ALA A 67 23.844 -1.616 -4.431 1.00 32.31 H new ATOM 0 HB1 ALA A 67 23.947 0.429 -5.882 1.00 31.35 H new ATOM 0 HB2 ALA A 67 22.395 -0.421 -6.076 1.00 31.35 H new ATOM 0 HB3 ALA A 67 22.484 1.054 -5.084 1.00 31.35 H new ATOM 654 N ASP A 68 23.797 0.457 -2.019 1.00 32.34 N ATOM 655 CA ASP A 68 24.532 1.318 -1.098 1.00 30.11 C ATOM 656 C ASP A 68 25.651 0.482 -0.443 1.00 62.52 C ATOM 657 O ASP A 68 25.421 -0.696 -0.135 1.00 5.34 O ATOM 658 CB ASP A 68 23.519 1.874 -0.076 1.00 10.14 C ATOM 659 CG ASP A 68 23.928 3.198 0.562 1.00 34.41 C ATOM 660 OD1 ASP A 68 23.635 4.281 0.007 1.00 34.12 O ATOM 661 OD2 ASP A 68 24.539 3.176 1.659 1.00 71.42 O1- ATOM 0 H ASP A 68 22.883 0.173 -1.665 1.00 32.34 H new ATOM 0 HA ASP A 68 25.008 2.162 -1.597 1.00 30.11 H new ATOM 0 HB2 ASP A 68 22.557 2.005 -0.571 1.00 10.14 H new ATOM 0 HB3 ASP A 68 23.374 1.135 0.712 1.00 10.14 H new ATOM 666 N PRO A 69 26.847 1.047 -0.166 1.00 52.20 N ATOM 667 CA PRO A 69 28.066 0.293 0.141 1.00 13.15 C ATOM 668 C PRO A 69 27.916 -0.631 1.350 1.00 51.40 C ATOM 669 O PRO A 69 28.445 -1.748 1.354 1.00 64.13 O ATOM 670 CB PRO A 69 29.180 1.331 0.354 1.00 12.12 C ATOM 671 CG PRO A 69 28.418 2.628 0.600 1.00 3.33 C ATOM 672 CD PRO A 69 27.207 2.441 -0.306 1.00 33.42 C ATOM 0 HA PRO A 69 28.301 -0.378 -0.685 1.00 13.15 H new ATOM 0 HB2 PRO A 69 29.814 1.071 1.202 1.00 12.12 H new ATOM 0 HB3 PRO A 69 29.830 1.407 -0.518 1.00 12.12 H new ATOM 0 HG2 PRO A 69 28.134 2.746 1.646 1.00 3.33 H new ATOM 0 HG3 PRO A 69 29.003 3.506 0.328 1.00 3.33 H new ATOM 0 HD2 PRO A 69 26.386 3.093 -0.007 1.00 33.42 H new ATOM 0 HD3 PRO A 69 27.447 2.685 -1.341 1.00 33.42 H new ATOM 680 N ALA A 70 27.188 -0.157 2.363 1.00 51.42 N ATOM 681 CA ALA A 70 26.916 -0.891 3.582 1.00 50.25 C ATOM 682 C ALA A 70 26.184 -2.186 3.243 1.00 74.11 C ATOM 683 O ALA A 70 26.688 -3.271 3.526 1.00 52.02 O ATOM 684 CB ALA A 70 26.087 0.003 4.507 1.00 12.33 C ATOM 0 H ALA A 70 26.765 0.771 2.350 1.00 51.42 H new ATOM 0 HA ALA A 70 27.841 -1.160 4.092 1.00 50.25 H new ATOM 0 HB1 ALA A 70 25.871 -0.532 5.432 1.00 12.33 H new ATOM 0 HB2 ALA A 70 26.647 0.910 4.734 1.00 12.33 H new ATOM 0 HB3 ALA A 70 25.152 0.268 4.014 1.00 12.33 H new ATOM 690 N VAL A 71 25.028 -2.076 2.587 1.00 4.33 N ATOM 691 CA VAL A 71 24.154 -3.203 2.322 1.00 12.14 C ATOM 692 C VAL A 71 24.881 -4.190 1.412 1.00 14.31 C ATOM 693 O VAL A 71 24.865 -5.385 1.697 1.00 42.12 O ATOM 694 CB VAL A 71 22.830 -2.715 1.703 1.00 22.22 C ATOM 695 CG1 VAL A 71 21.808 -3.865 1.605 1.00 10.34 C ATOM 696 CG2 VAL A 71 22.174 -1.597 2.536 1.00 12.14 C ATOM 0 H VAL A 71 24.675 -1.190 2.224 1.00 4.33 H new ATOM 0 HA VAL A 71 23.904 -3.713 3.252 1.00 12.14 H new ATOM 0 HB VAL A 71 23.088 -2.336 0.714 1.00 22.22 H new ATOM 0 HG11 VAL A 71 20.883 -3.493 1.165 1.00 10.34 H new ATOM 0 HG12 VAL A 71 22.214 -4.660 0.979 1.00 10.34 H new ATOM 0 HG13 VAL A 71 21.604 -4.256 2.602 1.00 10.34 H new ATOM 0 HG21 VAL A 71 21.244 -1.286 2.060 1.00 12.14 H new ATOM 0 HG22 VAL A 71 21.962 -1.967 3.539 1.00 12.14 H new ATOM 0 HG23 VAL A 71 22.851 -0.745 2.599 1.00 12.14 H new ATOM 706 N VAL A 72 25.543 -3.720 0.346 1.00 43.24 N ATOM 707 CA VAL A 72 26.203 -4.627 -0.590 1.00 21.32 C ATOM 708 C VAL A 72 27.296 -5.434 0.111 1.00 50.03 C ATOM 709 O VAL A 72 27.362 -6.656 -0.065 1.00 34.54 O ATOM 710 CB VAL A 72 26.735 -3.893 -1.838 1.00 54.22 C ATOM 711 CG1 VAL A 72 25.580 -3.243 -2.601 1.00 44.03 C ATOM 712 CG2 VAL A 72 27.776 -2.812 -1.568 1.00 72.45 C ATOM 0 H VAL A 72 25.633 -2.730 0.116 1.00 43.24 H new ATOM 0 HA VAL A 72 25.451 -5.330 -0.949 1.00 21.32 H new ATOM 0 HB VAL A 72 27.230 -4.673 -2.416 1.00 54.22 H new ATOM 0 HG11 VAL A 72 25.968 -2.728 -3.480 1.00 44.03 H new ATOM 0 HG12 VAL A 72 24.873 -4.011 -2.914 1.00 44.03 H new ATOM 0 HG13 VAL A 72 25.075 -2.526 -1.954 1.00 44.03 H new ATOM 0 HG21 VAL A 72 28.083 -2.359 -2.511 1.00 72.45 H new ATOM 0 HG22 VAL A 72 27.347 -2.047 -0.921 1.00 72.45 H new ATOM 0 HG23 VAL A 72 28.643 -3.256 -1.079 1.00 72.45 H new ATOM 722 N ALA A 73 28.144 -4.749 0.890 1.00 71.54 N ATOM 723 CA ALA A 73 29.253 -5.384 1.589 1.00 22.44 C ATOM 724 C ALA A 73 28.706 -6.386 2.601 1.00 33.53 C ATOM 725 O ALA A 73 29.028 -7.578 2.532 1.00 74.23 O ATOM 726 CB ALA A 73 30.143 -4.327 2.256 1.00 62.25 C ATOM 0 H ALA A 73 28.075 -3.744 1.048 1.00 71.54 H new ATOM 0 HA ALA A 73 29.876 -5.924 0.876 1.00 22.44 H new ATOM 0 HB1 ALA A 73 30.966 -4.819 2.774 1.00 62.25 H new ATOM 0 HB2 ALA A 73 30.542 -3.655 1.496 1.00 62.25 H new ATOM 0 HB3 ALA A 73 29.554 -3.755 2.973 1.00 62.25 H new ATOM 732 N ALA A 74 27.848 -5.902 3.503 1.00 31.40 N ATOM 733 CA ALA A 74 27.300 -6.689 4.586 1.00 12.34 C ATOM 734 C ALA A 74 26.519 -7.886 4.050 1.00 71.55 C ATOM 735 O ALA A 74 26.672 -8.966 4.601 1.00 42.35 O ATOM 736 CB ALA A 74 26.442 -5.811 5.499 1.00 43.35 C ATOM 0 H ALA A 74 27.516 -4.938 3.492 1.00 31.40 H new ATOM 0 HA ALA A 74 28.122 -7.085 5.182 1.00 12.34 H new ATOM 0 HB1 ALA A 74 26.036 -6.416 6.309 1.00 43.35 H new ATOM 0 HB2 ALA A 74 27.055 -5.011 5.915 1.00 43.35 H new ATOM 0 HB3 ALA A 74 25.623 -5.379 4.924 1.00 43.35 H new ATOM 742 N LYS A 75 25.728 -7.751 2.978 1.00 72.43 N ATOM 743 CA LYS A 75 25.014 -8.884 2.385 1.00 30.11 C ATOM 744 C LYS A 75 26.011 -9.909 1.875 1.00 22.10 C ATOM 745 O LYS A 75 25.898 -11.087 2.213 1.00 45.31 O ATOM 746 CB LYS A 75 24.063 -8.426 1.263 1.00 54.03 C ATOM 747 CG LYS A 75 22.982 -9.478 0.946 1.00 25.20 C ATOM 748 CD LYS A 75 23.382 -10.589 -0.030 1.00 52.15 C ATOM 749 CE LYS A 75 23.447 -10.051 -1.460 1.00 51.32 C ATOM 750 NZ LYS A 75 23.916 -11.078 -2.412 1.00 63.45 N1+ ATOM 0 H LYS A 75 25.567 -6.863 2.503 1.00 72.43 H new ATOM 0 HA LYS A 75 24.398 -9.347 3.156 1.00 30.11 H new ATOM 0 HB2 LYS A 75 23.583 -7.492 1.555 1.00 54.03 H new ATOM 0 HB3 LYS A 75 24.641 -8.219 0.362 1.00 54.03 H new ATOM 0 HG2 LYS A 75 22.670 -9.941 1.882 1.00 25.20 H new ATOM 0 HG3 LYS A 75 22.112 -8.963 0.540 1.00 25.20 H new ATOM 0 HD2 LYS A 75 24.351 -10.999 0.255 1.00 52.15 H new ATOM 0 HD3 LYS A 75 22.662 -11.405 0.025 1.00 52.15 H new ATOM 0 HE2 LYS A 75 22.460 -9.700 -1.761 1.00 51.32 H new ATOM 0 HE3 LYS A 75 24.116 -9.191 -1.495 1.00 51.32 H new ATOM 0 HZ1 LYS A 75 23.947 -10.675 -3.370 1.00 63.45 H new ATOM 0 HZ2 LYS A 75 24.868 -11.395 -2.139 1.00 63.45 H new ATOM 0 HZ3 LYS A 75 23.264 -11.888 -2.398 1.00 63.45 H new ATOM 764 N ALA A 76 26.955 -9.481 1.029 1.00 10.11 N ATOM 765 CA ALA A 76 27.880 -10.410 0.397 1.00 31.34 C ATOM 766 C ALA A 76 28.653 -11.206 1.455 1.00 41.23 C ATOM 767 O ALA A 76 28.865 -12.404 1.273 1.00 71.55 O ATOM 768 CB ALA A 76 28.817 -9.654 -0.550 1.00 3.02 C ATOM 0 H ALA A 76 27.093 -8.504 0.772 1.00 10.11 H new ATOM 0 HA ALA A 76 27.316 -11.129 -0.197 1.00 31.34 H new ATOM 0 HB1 ALA A 76 29.506 -10.357 -1.018 1.00 3.02 H new ATOM 0 HB2 ALA A 76 28.230 -9.154 -1.320 1.00 3.02 H new ATOM 0 HB3 ALA A 76 29.383 -8.913 0.014 1.00 3.02 H new ATOM 774 N ALA A 77 29.025 -10.553 2.563 1.00 61.32 N ATOM 775 CA ALA A 77 29.702 -11.184 3.683 1.00 44.03 C ATOM 776 C ALA A 77 28.759 -12.017 4.569 1.00 73.55 C ATOM 777 O ALA A 77 29.153 -13.087 5.027 1.00 14.33 O ATOM 778 CB ALA A 77 30.385 -10.090 4.502 1.00 61.11 C ATOM 0 H ALA A 77 28.858 -9.556 2.700 1.00 61.32 H new ATOM 0 HA ALA A 77 30.433 -11.889 3.288 1.00 44.03 H new ATOM 0 HB1 ALA A 77 30.901 -10.539 5.350 1.00 61.11 H new ATOM 0 HB2 ALA A 77 31.106 -9.563 3.876 1.00 61.11 H new ATOM 0 HB3 ALA A 77 29.636 -9.386 4.865 1.00 61.11 H new ATOM 784 N LEU A 78 27.527 -11.567 4.820 1.00 2.34 N ATOM 785 CA LEU A 78 26.510 -12.286 5.591 1.00 2.21 C ATOM 786 C LEU A 78 26.291 -13.664 4.986 1.00 14.42 C ATOM 787 O LEU A 78 26.254 -14.642 5.721 1.00 74.54 O ATOM 788 CB LEU A 78 25.188 -11.490 5.604 1.00 34.50 C ATOM 789 CG LEU A 78 23.979 -12.223 6.223 1.00 13.51 C ATOM 790 CD1 LEU A 78 24.124 -12.388 7.739 1.00 25.41 C ATOM 791 CD2 LEU A 78 22.707 -11.423 5.921 1.00 42.35 C ATOM 0 H LEU A 78 27.199 -10.662 4.481 1.00 2.34 H new ATOM 0 HA LEU A 78 26.854 -12.399 6.619 1.00 2.21 H new ATOM 0 HB2 LEU A 78 25.348 -10.562 6.153 1.00 34.50 H new ATOM 0 HB3 LEU A 78 24.939 -11.216 4.579 1.00 34.50 H new ATOM 0 HG LEU A 78 23.925 -13.219 5.784 1.00 13.51 H new ATOM 0 HD11 LEU A 78 23.251 -12.909 8.133 1.00 25.41 H new ATOM 0 HD12 LEU A 78 25.021 -12.967 7.958 1.00 25.41 H new ATOM 0 HD13 LEU A 78 24.202 -11.406 8.206 1.00 25.41 H new ATOM 0 HD21 LEU A 78 21.846 -11.932 6.354 1.00 42.35 H new ATOM 0 HD22 LEU A 78 22.794 -10.426 6.352 1.00 42.35 H new ATOM 0 HD23 LEU A 78 22.576 -11.342 4.842 1.00 42.35 H new ATOM 803 N ASP A 79 26.212 -13.752 3.655 1.00 10.34 N ATOM 804 CA ASP A 79 25.983 -15.014 2.950 1.00 30.50 C ATOM 805 C ASP A 79 27.146 -16.004 3.114 1.00 42.05 C ATOM 806 O ASP A 79 26.995 -17.180 2.771 1.00 14.24 O ATOM 807 CB ASP A 79 25.740 -14.760 1.451 1.00 1.32 C ATOM 808 CG ASP A 79 24.319 -14.320 1.084 1.00 72.23 C ATOM 809 OD1 ASP A 79 23.350 -14.629 1.812 1.00 2.41 O ATOM 810 OD2 ASP A 79 24.168 -13.709 0.001 1.00 53.15 O1- ATOM 0 H ASP A 79 26.305 -12.947 3.036 1.00 10.34 H new ATOM 0 HA ASP A 79 25.098 -15.462 3.401 1.00 30.50 H new ATOM 0 HB2 ASP A 79 26.439 -13.996 1.111 1.00 1.32 H new ATOM 0 HB3 ASP A 79 25.973 -15.672 0.902 1.00 1.32 H new ATOM 815 N ALA A 80 28.286 -15.557 3.647 1.00 72.51 N ATOM 816 CA ALA A 80 29.472 -16.356 3.897 1.00 74.41 C ATOM 817 C ALA A 80 29.689 -16.584 5.397 1.00 42.45 C ATOM 818 O ALA A 80 30.221 -17.618 5.783 1.00 34.24 O ATOM 819 CB ALA A 80 30.669 -15.641 3.269 1.00 22.50 C ATOM 0 H ALA A 80 28.405 -14.583 3.926 1.00 72.51 H new ATOM 0 HA ALA A 80 29.350 -17.342 3.448 1.00 74.41 H new ATOM 0 HB1 ALA A 80 31.574 -16.223 3.444 1.00 22.50 H new ATOM 0 HB2 ALA A 80 30.508 -15.535 2.196 1.00 22.50 H new ATOM 0 HB3 ALA A 80 30.780 -14.654 3.718 1.00 22.50 H new ATOM 825 N VAL A 81 29.240 -15.673 6.261 1.00 74.31 N ATOM 826 CA VAL A 81 29.426 -15.721 7.723 1.00 4.22 C ATOM 827 C VAL A 81 28.113 -16.163 8.398 1.00 70.24 C ATOM 828 O VAL A 81 27.900 -16.033 9.603 1.00 41.25 O ATOM 829 CB VAL A 81 30.062 -14.387 8.193 1.00 62.54 C ATOM 830 CG1 VAL A 81 30.398 -14.301 9.692 1.00 2.44 C ATOM 831 CG2 VAL A 81 31.387 -14.198 7.436 1.00 71.24 C ATOM 0 H VAL A 81 28.718 -14.851 5.958 1.00 74.31 H new ATOM 0 HA VAL A 81 30.140 -16.482 8.038 1.00 4.22 H new ATOM 0 HB VAL A 81 29.311 -13.623 7.992 1.00 62.54 H new ATOM 0 HG11 VAL A 81 30.837 -13.328 9.911 1.00 2.44 H new ATOM 0 HG12 VAL A 81 29.487 -14.428 10.277 1.00 2.44 H new ATOM 0 HG13 VAL A 81 31.108 -15.086 9.951 1.00 2.44 H new ATOM 0 HG21 VAL A 81 31.855 -13.265 7.749 1.00 71.24 H new ATOM 0 HG22 VAL A 81 32.054 -15.031 7.657 1.00 71.24 H new ATOM 0 HG23 VAL A 81 31.192 -14.164 6.364 1.00 71.24 H new ATOM 841 N GLU A 82 27.218 -16.732 7.598 1.00 52.24 N ATOM 842 CA GLU A 82 25.964 -17.328 7.999 1.00 62.35 C ATOM 843 C GLU A 82 26.208 -18.578 8.840 1.00 71.51 C ATOM 844 O GLU A 82 27.349 -19.019 9.032 1.00 1.10 O ATOM 845 CB GLU A 82 25.047 -17.567 6.781 1.00 64.13 C ATOM 846 CG GLU A 82 23.749 -16.787 7.042 1.00 70.44 C ATOM 847 CD GLU A 82 22.657 -16.960 6.000 1.00 1.12 C ATOM 848 OE1 GLU A 82 22.965 -17.172 4.794 1.00 64.23 O1- ATOM 849 OE2 GLU A 82 21.478 -16.762 6.385 1.00 4.32 O ATOM 0 H GLU A 82 27.365 -16.789 6.590 1.00 52.24 H new ATOM 0 HA GLU A 82 25.425 -16.630 8.640 1.00 62.35 H new ATOM 0 HB2 GLU A 82 25.526 -17.225 5.864 1.00 64.13 H new ATOM 0 HB3 GLU A 82 24.841 -18.630 6.655 1.00 64.13 H new ATOM 0 HG2 GLU A 82 23.353 -17.091 8.011 1.00 70.44 H new ATOM 0 HG3 GLU A 82 23.992 -15.727 7.115 1.00 70.44 H new ATOM 856 N GLY A 83 25.124 -19.148 9.359 1.00 71.43 N ATOM 857 CA GLY A 83 25.182 -20.286 10.252 1.00 61.12 C ATOM 858 C GLY A 83 25.398 -19.863 11.695 1.00 73.02 C ATOM 859 O GLY A 83 25.905 -20.661 12.485 1.00 2.23 O ATOM 0 H GLY A 83 24.176 -18.825 9.166 1.00 71.43 H new ATOM 0 HA2 GLY A 83 24.256 -20.855 10.175 1.00 61.12 H new ATOM 0 HA3 GLY A 83 25.990 -20.949 9.943 1.00 61.12 H new ATOM 863 N GLY A 84 25.080 -18.613 12.052 1.00 10.30 N ATOM 864 CA GLY A 84 25.331 -18.113 13.394 1.00 51.53 C ATOM 865 C GLY A 84 26.822 -18.162 13.733 1.00 44.52 C ATOM 866 O GLY A 84 27.166 -18.512 14.862 1.00 1.10 O ATOM 0 H GLY A 84 24.648 -17.935 11.424 1.00 10.30 H new ATOM 0 HA2 GLY A 84 24.970 -17.088 13.476 1.00 51.53 H new ATOM 0 HA3 GLY A 84 24.771 -18.707 14.117 1.00 51.53 H new ATOM 870 N SER A 85 27.699 -17.869 12.763 1.00 70.34 N ATOM 871 CA SER A 85 29.134 -17.722 12.987 1.00 45.25 C ATOM 872 C SER A 85 29.400 -16.663 14.085 1.00 33.11 C ATOM 873 O SER A 85 28.503 -15.898 14.453 1.00 3.33 O ATOM 874 CB SER A 85 29.799 -17.336 11.652 1.00 5.00 C ATOM 875 OG SER A 85 31.198 -17.511 11.782 1.00 4.14 O ATOM 0 H SER A 85 27.423 -17.727 11.791 1.00 70.34 H new ATOM 0 HA SER A 85 29.562 -18.661 13.337 1.00 45.25 H new ATOM 0 HB2 SER A 85 29.413 -17.956 10.843 1.00 5.00 H new ATOM 0 HB3 SER A 85 29.568 -16.301 11.399 1.00 5.00 H new ATOM 0 HG SER A 85 31.637 -17.271 10.940 1.00 4.14 H new ATOM 881 N HIS A 86 30.642 -16.544 14.574 1.00 23.42 N ATOM 882 CA HIS A 86 30.998 -15.599 15.638 1.00 61.01 C ATOM 883 C HIS A 86 30.565 -14.179 15.276 1.00 32.13 C ATOM 884 O HIS A 86 29.816 -13.551 16.023 1.00 4.30 O ATOM 885 CB HIS A 86 32.499 -15.656 15.968 1.00 24.11 C ATOM 886 CG HIS A 86 32.956 -16.936 16.625 1.00 12.34 C ATOM 887 ND1 HIS A 86 32.145 -17.926 17.141 1.00 45.51 N ATOM 888 CD2 HIS A 86 34.258 -17.285 16.874 1.00 44.21 C ATOM 889 CE1 HIS A 86 32.938 -18.864 17.674 1.00 41.24 C ATOM 890 NE2 HIS A 86 34.236 -18.528 17.526 1.00 10.30 N ATOM 0 H HIS A 86 31.428 -17.102 14.241 1.00 23.42 H new ATOM 0 HA HIS A 86 30.457 -15.897 16.536 1.00 61.01 H new ATOM 0 HB2 HIS A 86 33.064 -15.515 15.047 1.00 24.11 H new ATOM 0 HB3 HIS A 86 32.744 -14.820 16.623 1.00 24.11 H new ATOM 0 HD2 HIS A 86 35.136 -16.711 16.617 1.00 44.21 H new ATOM 0 HE1 HIS A 86 32.587 -19.765 18.156 1.00 41.24 H new ATOM 0 HE2 HIS A 86 35.044 -19.071 17.829 1.00 10.30 H new ATOM 898 N ASN A 87 30.953 -13.700 14.093 1.00 23.41 N ATOM 899 CA ASN A 87 30.603 -12.356 13.640 1.00 50.34 C ATOM 900 C ASN A 87 29.214 -12.272 12.997 1.00 64.42 C ATOM 901 O ASN A 87 28.861 -11.205 12.499 1.00 5.14 O ATOM 902 CB ASN A 87 31.708 -11.801 12.722 1.00 10.23 C ATOM 903 CG ASN A 87 31.936 -10.332 13.050 1.00 52.31 C ATOM 904 OD1 ASN A 87 31.452 -9.440 12.368 1.00 14.20 O ATOM 905 ND2 ASN A 87 32.657 -10.059 14.120 1.00 42.21 N ATOM 0 H ASN A 87 31.515 -14.230 13.427 1.00 23.41 H new ATOM 0 HA ASN A 87 30.539 -11.723 14.525 1.00 50.34 H new ATOM 0 HB2 ASN A 87 32.630 -12.365 12.860 1.00 10.23 H new ATOM 0 HB3 ASN A 87 31.420 -11.913 11.677 1.00 10.23 H new ATOM 0 HD21 ASN A 87 32.819 -9.089 14.392 1.00 42.21 H new ATOM 0 HD22 ASN A 87 33.052 -10.817 14.676 1.00 42.21 H new ATOM 912 N TYR A 88 28.415 -13.353 13.003 1.00 45.35 N ATOM 913 CA TYR A 88 27.077 -13.374 12.408 1.00 62.05 C ATOM 914 C TYR A 88 26.242 -12.215 12.933 1.00 63.21 C ATOM 915 O TYR A 88 25.716 -11.451 12.133 1.00 45.13 O ATOM 916 CB TYR A 88 26.348 -14.699 12.655 1.00 30.21 C ATOM 917 CG TYR A 88 24.942 -14.729 12.084 1.00 33.10 C ATOM 918 CD1 TYR A 88 24.761 -14.988 10.717 1.00 62.14 C ATOM 919 CD2 TYR A 88 23.824 -14.451 12.896 1.00 74.31 C ATOM 920 CE1 TYR A 88 23.479 -14.910 10.147 1.00 44.34 C ATOM 921 CE2 TYR A 88 22.536 -14.391 12.333 1.00 5.41 C ATOM 922 CZ TYR A 88 22.360 -14.599 10.948 1.00 70.31 C ATOM 923 OH TYR A 88 21.124 -14.474 10.392 1.00 11.12 O ATOM 0 H TYR A 88 28.686 -14.241 13.425 1.00 45.35 H new ATOM 0 HA TYR A 88 27.208 -13.269 11.331 1.00 62.05 H new ATOM 0 HB2 TYR A 88 26.928 -15.511 12.217 1.00 30.21 H new ATOM 0 HB3 TYR A 88 26.300 -14.884 13.728 1.00 30.21 H new ATOM 0 HD1 TYR A 88 25.609 -15.248 10.101 1.00 62.14 H new ATOM 0 HD2 TYR A 88 23.957 -14.283 13.955 1.00 74.31 H new ATOM 0 HE1 TYR A 88 23.350 -15.089 9.090 1.00 44.34 H new ATOM 0 HE2 TYR A 88 21.682 -14.186 12.961 1.00 5.41 H new ATOM 0 HH TYR A 88 20.445 -14.478 11.099 1.00 11.12 H new ATOM 933 N GLY A 89 26.131 -12.064 14.254 1.00 45.33 N ATOM 934 CA GLY A 89 25.305 -11.016 14.830 1.00 72.44 C ATOM 935 C GLY A 89 25.776 -9.616 14.452 1.00 25.43 C ATOM 936 O GLY A 89 24.944 -8.717 14.352 1.00 43.34 O ATOM 0 H GLY A 89 26.603 -12.655 14.938 1.00 45.33 H new ATOM 0 HA2 GLY A 89 24.275 -11.149 14.500 1.00 72.44 H new ATOM 0 HA3 GLY A 89 25.307 -11.114 15.916 1.00 72.44 H new ATOM 940 N GLU A 90 27.077 -9.412 14.229 1.00 61.45 N ATOM 941 CA GLU A 90 27.600 -8.116 13.831 1.00 54.12 C ATOM 942 C GLU A 90 27.228 -7.835 12.374 1.00 50.41 C ATOM 943 O GLU A 90 26.604 -6.804 12.102 1.00 22.10 O ATOM 944 CB GLU A 90 29.111 -8.021 14.121 1.00 63.13 C ATOM 945 CG GLU A 90 29.320 -7.294 15.463 1.00 14.42 C ATOM 946 CD GLU A 90 30.767 -7.274 15.966 1.00 31.22 C ATOM 947 OE1 GLU A 90 31.421 -8.339 16.017 1.00 51.22 O1- ATOM 948 OE2 GLU A 90 31.219 -6.217 16.473 1.00 42.15 O ATOM 0 H GLU A 90 27.787 -10.139 14.320 1.00 61.45 H new ATOM 0 HA GLU A 90 27.141 -7.328 14.428 1.00 54.12 H new ATOM 0 HB2 GLU A 90 29.550 -9.018 14.161 1.00 63.13 H new ATOM 0 HB3 GLU A 90 29.615 -7.482 13.319 1.00 63.13 H new ATOM 0 HG2 GLU A 90 28.972 -6.266 15.361 1.00 14.42 H new ATOM 0 HG3 GLU A 90 28.694 -7.769 16.219 1.00 14.42 H new ATOM 955 N VAL A 91 27.558 -8.747 11.449 1.00 53.54 N ATOM 956 CA VAL A 91 27.266 -8.561 10.029 1.00 52.14 C ATOM 957 C VAL A 91 25.753 -8.495 9.791 1.00 4.23 C ATOM 958 O VAL A 91 25.296 -7.626 9.050 1.00 74.24 O ATOM 959 CB VAL A 91 28.005 -9.615 9.170 1.00 31.21 C ATOM 960 CG1 VAL A 91 27.473 -11.053 9.256 1.00 12.43 C ATOM 961 CG2 VAL A 91 28.059 -9.200 7.694 1.00 61.14 C ATOM 0 H VAL A 91 28.030 -9.625 11.665 1.00 53.54 H new ATOM 0 HA VAL A 91 27.656 -7.598 9.700 1.00 52.14 H new ATOM 0 HB VAL A 91 29.001 -9.634 9.613 1.00 31.21 H new ATOM 0 HG11 VAL A 91 28.069 -11.700 8.613 1.00 12.43 H new ATOM 0 HG12 VAL A 91 27.539 -11.404 10.286 1.00 12.43 H new ATOM 0 HG13 VAL A 91 26.433 -11.076 8.931 1.00 12.43 H new ATOM 0 HG21 VAL A 91 28.585 -9.963 7.120 1.00 61.14 H new ATOM 0 HG22 VAL A 91 27.045 -9.091 7.309 1.00 61.14 H new ATOM 0 HG23 VAL A 91 28.586 -8.250 7.602 1.00 61.14 H new ATOM 971 N LYS A 92 24.970 -9.366 10.436 1.00 22.02 N ATOM 972 CA LYS A 92 23.513 -9.398 10.338 1.00 1.14 C ATOM 973 C LYS A 92 22.924 -8.092 10.852 1.00 63.11 C ATOM 974 O LYS A 92 22.126 -7.484 10.138 1.00 63.45 O ATOM 975 CB LYS A 92 22.945 -10.624 11.082 1.00 70.44 C ATOM 976 CG LYS A 92 21.409 -10.745 11.081 1.00 70.31 C ATOM 977 CD LYS A 92 20.771 -10.589 9.696 1.00 63.44 C ATOM 978 CE LYS A 92 19.284 -10.964 9.669 1.00 63.11 C ATOM 979 NZ LYS A 92 19.043 -12.417 9.811 1.00 30.00 N1+ ATOM 0 H LYS A 92 25.344 -10.085 11.055 1.00 22.02 H new ATOM 0 HA LYS A 92 23.227 -9.498 9.291 1.00 1.14 H new ATOM 0 HB2 LYS A 92 23.364 -11.525 10.634 1.00 70.44 H new ATOM 0 HB3 LYS A 92 23.289 -10.592 12.116 1.00 70.44 H new ATOM 0 HG2 LYS A 92 21.131 -11.716 11.490 1.00 70.31 H new ATOM 0 HG3 LYS A 92 20.995 -9.988 11.747 1.00 70.31 H new ATOM 0 HD2 LYS A 92 20.885 -9.557 9.365 1.00 63.44 H new ATOM 0 HD3 LYS A 92 21.309 -11.213 8.983 1.00 63.44 H new ATOM 0 HE2 LYS A 92 18.769 -10.437 10.473 1.00 63.11 H new ATOM 0 HE3 LYS A 92 18.847 -10.620 8.731 1.00 63.11 H new ATOM 0 HZ1 LYS A 92 18.618 -12.785 8.936 1.00 30.00 H new ATOM 0 HZ2 LYS A 92 19.945 -12.903 9.989 1.00 30.00 H new ATOM 0 HZ3 LYS A 92 18.396 -12.585 10.608 1.00 30.00 H new ATOM 993 N ALA A 93 23.309 -7.644 12.050 1.00 50.34 N ATOM 994 CA ALA A 93 22.708 -6.439 12.595 1.00 11.10 C ATOM 995 C ALA A 93 23.030 -5.224 11.726 1.00 63.43 C ATOM 996 O ALA A 93 22.135 -4.414 11.475 1.00 14.54 O ATOM 997 CB ALA A 93 23.143 -6.222 14.045 1.00 63.21 C ATOM 0 H ALA A 93 24.013 -8.086 12.641 1.00 50.34 H new ATOM 0 HA ALA A 93 21.626 -6.567 12.590 1.00 11.10 H new ATOM 0 HB1 ALA A 93 22.680 -5.314 14.432 1.00 63.21 H new ATOM 0 HB2 ALA A 93 22.831 -7.074 14.650 1.00 63.21 H new ATOM 0 HB3 ALA A 93 24.228 -6.124 14.089 1.00 63.21 H new ATOM 1003 N ALA A 94 24.268 -5.123 11.228 1.00 45.42 N ATOM 1004 CA ALA A 94 24.675 -4.075 10.303 1.00 45.35 C ATOM 1005 C ALA A 94 23.848 -4.124 9.016 1.00 44.24 C ATOM 1006 O ALA A 94 23.395 -3.088 8.529 1.00 45.32 O ATOM 1007 CB ALA A 94 26.167 -4.214 9.990 1.00 2.52 C ATOM 0 H ALA A 94 25.017 -5.775 11.462 1.00 45.42 H new ATOM 0 HA ALA A 94 24.497 -3.108 10.773 1.00 45.35 H new ATOM 0 HB1 ALA A 94 26.468 -3.428 9.297 1.00 2.52 H new ATOM 0 HB2 ALA A 94 26.742 -4.125 10.912 1.00 2.52 H new ATOM 0 HB3 ALA A 94 26.355 -5.188 9.538 1.00 2.52 H new ATOM 1013 N TYR A 95 23.671 -5.318 8.448 1.00 1.42 N ATOM 1014 CA TYR A 95 22.932 -5.585 7.222 1.00 12.32 C ATOM 1015 C TYR A 95 21.480 -5.121 7.360 1.00 4.20 C ATOM 1016 O TYR A 95 21.022 -4.317 6.537 1.00 42.11 O ATOM 1017 CB TYR A 95 23.062 -7.082 6.891 1.00 23.21 C ATOM 1018 CG TYR A 95 22.111 -7.647 5.862 1.00 45.51 C ATOM 1019 CD1 TYR A 95 22.372 -7.497 4.487 1.00 51.52 C ATOM 1020 CD2 TYR A 95 20.964 -8.338 6.297 1.00 54.41 C ATOM 1021 CE1 TYR A 95 21.468 -8.029 3.548 1.00 52.12 C ATOM 1022 CE2 TYR A 95 20.096 -8.922 5.363 1.00 21.00 C ATOM 1023 CZ TYR A 95 20.352 -8.782 3.983 1.00 74.15 C ATOM 1024 OH TYR A 95 19.493 -9.339 3.093 1.00 64.03 O ATOM 0 H TYR A 95 24.062 -6.167 8.856 1.00 1.42 H new ATOM 0 HA TYR A 95 23.347 -5.019 6.388 1.00 12.32 H new ATOM 0 HB2 TYR A 95 24.080 -7.265 6.546 1.00 23.21 H new ATOM 0 HB3 TYR A 95 22.933 -7.645 7.815 1.00 23.21 H new ATOM 0 HD1 TYR A 95 23.259 -6.978 4.155 1.00 51.52 H new ATOM 0 HD2 TYR A 95 20.752 -8.419 7.353 1.00 54.41 H new ATOM 0 HE1 TYR A 95 21.627 -7.862 2.493 1.00 52.12 H new ATOM 0 HE2 TYR A 95 19.233 -9.478 5.700 1.00 21.00 H new ATOM 0 HH TYR A 95 18.788 -9.820 3.575 1.00 64.03 H new ATOM 1034 N GLU A 96 20.757 -5.578 8.391 1.00 32.21 N ATOM 1035 CA GLU A 96 19.375 -5.157 8.634 1.00 31.12 C ATOM 1036 C GLU A 96 19.342 -3.646 8.843 1.00 45.55 C ATOM 1037 O GLU A 96 18.533 -2.961 8.215 1.00 32.14 O ATOM 1038 CB GLU A 96 18.759 -5.839 9.876 1.00 14.40 C ATOM 1039 CG GLU A 96 17.843 -7.033 9.587 1.00 24.41 C ATOM 1040 CD GLU A 96 16.825 -7.208 10.727 1.00 4.13 C ATOM 1041 OE1 GLU A 96 17.219 -7.723 11.809 1.00 65.22 O ATOM 1042 OE2 GLU A 96 15.665 -6.749 10.618 1.00 1.43 O1- ATOM 0 H GLU A 96 21.113 -6.246 9.075 1.00 32.21 H new ATOM 0 HA GLU A 96 18.788 -5.451 7.764 1.00 31.12 H new ATOM 0 HB2 GLU A 96 19.569 -6.173 10.524 1.00 14.40 H new ATOM 0 HB3 GLU A 96 18.191 -5.094 10.434 1.00 14.40 H new ATOM 0 HG2 GLU A 96 17.320 -6.880 8.643 1.00 24.41 H new ATOM 0 HG3 GLU A 96 18.438 -7.940 9.478 1.00 24.41 H new ATOM 1049 N ALA A 97 20.206 -3.122 9.725 1.00 64.31 N ATOM 1050 CA ALA A 97 20.154 -1.726 10.127 1.00 70.05 C ATOM 1051 C ALA A 97 20.284 -0.837 8.903 1.00 10.24 C ATOM 1052 O ALA A 97 19.425 0.012 8.673 1.00 72.33 O ATOM 1053 CB ALA A 97 21.220 -1.372 11.172 1.00 3.40 C ATOM 0 H ALA A 97 20.951 -3.657 10.171 1.00 64.31 H new ATOM 0 HA ALA A 97 19.188 -1.555 10.602 1.00 70.05 H new ATOM 0 HB1 ALA A 97 21.135 -0.318 11.436 1.00 3.40 H new ATOM 0 HB2 ALA A 97 21.073 -1.982 12.063 1.00 3.40 H new ATOM 0 HB3 ALA A 97 22.211 -1.564 10.761 1.00 3.40 H new ATOM 1059 N ALA A 98 21.324 -1.068 8.098 1.00 71.35 N ATOM 1060 CA ALA A 98 21.534 -0.354 6.855 1.00 52.24 C ATOM 1061 C ALA A 98 20.334 -0.495 5.931 1.00 63.14 C ATOM 1062 O ALA A 98 19.920 0.516 5.378 1.00 30.04 O ATOM 1063 CB ALA A 98 22.822 -0.820 6.175 1.00 54.52 C ATOM 0 H ALA A 98 22.044 -1.762 8.300 1.00 71.35 H new ATOM 0 HA ALA A 98 21.643 0.706 7.086 1.00 52.24 H new ATOM 0 HB1 ALA A 98 22.961 -0.271 5.243 1.00 54.52 H new ATOM 0 HB2 ALA A 98 23.669 -0.635 6.835 1.00 54.52 H new ATOM 0 HB3 ALA A 98 22.755 -1.887 5.961 1.00 54.52 H new ATOM 1069 N PHE A 99 19.732 -1.680 5.800 1.00 4.22 N ATOM 1070 CA PHE A 99 18.573 -1.842 4.932 1.00 13.33 C ATOM 1071 C PHE A 99 17.461 -0.876 5.309 1.00 24.31 C ATOM 1072 O PHE A 99 16.904 -0.230 4.422 1.00 64.23 O ATOM 1073 CB PHE A 99 18.036 -3.268 4.999 1.00 41.14 C ATOM 1074 CG PHE A 99 17.209 -3.660 3.795 1.00 4.53 C ATOM 1075 CD1 PHE A 99 17.837 -4.042 2.593 1.00 52.12 C ATOM 1076 CD2 PHE A 99 15.805 -3.593 3.852 1.00 42.25 C ATOM 1077 CE1 PHE A 99 17.070 -4.336 1.452 1.00 14.34 C ATOM 1078 CE2 PHE A 99 15.036 -3.881 2.710 1.00 74.44 C ATOM 1079 CZ PHE A 99 15.668 -4.249 1.507 1.00 72.23 C ATOM 0 H PHE A 99 20.027 -2.530 6.280 1.00 4.22 H new ATOM 0 HA PHE A 99 18.903 -1.626 3.916 1.00 13.33 H new ATOM 0 HB2 PHE A 99 18.874 -3.959 5.095 1.00 41.14 H new ATOM 0 HB3 PHE A 99 17.429 -3.377 5.898 1.00 41.14 H new ATOM 0 HD1 PHE A 99 18.914 -4.109 2.548 1.00 52.12 H new ATOM 0 HD2 PHE A 99 15.316 -3.320 4.775 1.00 42.25 H new ATOM 0 HE1 PHE A 99 17.558 -4.629 0.534 1.00 14.34 H new ATOM 0 HE2 PHE A 99 13.959 -3.820 2.756 1.00 74.44 H new ATOM 0 HZ PHE A 99 15.077 -4.464 0.629 1.00 72.23 H new ATOM 1089 N ASN A 100 17.145 -0.788 6.605 1.00 11.40 N ATOM 1090 CA ASN A 100 16.087 0.070 7.106 1.00 65.12 C ATOM 1091 C ASN A 100 16.482 1.521 6.901 1.00 23.14 C ATOM 1092 O ASN A 100 15.674 2.310 6.404 1.00 5.31 O ATOM 1093 CB ASN A 100 15.856 -0.140 8.603 1.00 22.04 C ATOM 1094 CG ASN A 100 15.665 -1.581 9.025 1.00 25.21 C ATOM 1095 OD1 ASN A 100 14.858 -2.330 8.478 1.00 51.35 O ATOM 1096 ND2 ASN A 100 16.431 -1.973 10.019 1.00 2.43 N ATOM 0 H ASN A 100 17.624 -1.317 7.334 1.00 11.40 H new ATOM 0 HA ASN A 100 15.175 -0.178 6.563 1.00 65.12 H new ATOM 0 HB2 ASN A 100 16.705 0.273 9.148 1.00 22.04 H new ATOM 0 HB3 ASN A 100 14.977 0.430 8.903 1.00 22.04 H new ATOM 0 HD21 ASN A 100 16.368 -2.931 10.364 1.00 2.43 H new ATOM 0 HD22 ASN A 100 17.088 -1.319 10.445 1.00 2.43 H new ATOM 1103 N ASN A 101 17.718 1.863 7.305 1.00 44.55 N ATOM 1104 CA ASN A 101 18.198 3.238 7.321 1.00 64.11 C ATOM 1105 C ASN A 101 18.072 3.802 5.910 1.00 11.32 C ATOM 1106 O ASN A 101 17.618 4.932 5.719 1.00 61.40 O ATOM 1107 CB ASN A 101 19.694 3.421 7.638 1.00 52.13 C ATOM 1108 CG ASN A 101 20.287 2.862 8.913 1.00 44.41 C ATOM 1109 OD1 ASN A 101 19.680 2.761 9.978 1.00 72.02 O ATOM 1110 ND2 ASN A 101 21.553 2.511 8.783 1.00 11.43 N ATOM 0 H ASN A 101 18.407 1.184 7.629 1.00 44.55 H new ATOM 0 HA ASN A 101 17.604 3.722 8.097 1.00 64.11 H new ATOM 0 HB2 ASN A 101 20.253 2.989 6.808 1.00 52.13 H new ATOM 0 HB3 ASN A 101 19.894 4.492 7.634 1.00 52.13 H new ATOM 0 HD21 ASN A 101 22.064 2.140 9.584 1.00 11.43 H new ATOM 0 HD22 ASN A 101 22.020 2.611 7.882 1.00 11.43 H new ATOM 1117 N ALA A 102 18.596 3.013 4.966 1.00 30.43 N ATOM 1118 CA ALA A 102 18.824 3.332 3.578 1.00 12.42 C ATOM 1119 C ALA A 102 17.488 3.389 2.855 1.00 71.30 C ATOM 1120 O ALA A 102 17.240 4.339 2.121 1.00 10.44 O ATOM 1121 CB ALA A 102 19.727 2.249 2.986 1.00 30.33 C ATOM 0 H ALA A 102 18.891 2.061 5.185 1.00 30.43 H new ATOM 0 HA ALA A 102 19.310 4.302 3.470 1.00 12.42 H new ATOM 0 HB1 ALA A 102 19.915 2.467 1.935 1.00 30.33 H new ATOM 0 HB2 ALA A 102 20.673 2.228 3.527 1.00 30.33 H new ATOM 0 HB3 ALA A 102 19.237 1.279 3.073 1.00 30.33 H new ATOM 1127 N PHE A 103 16.614 2.400 3.088 1.00 64.04 N ATOM 1128 CA PHE A 103 15.258 2.441 2.568 1.00 65.20 C ATOM 1129 C PHE A 103 14.615 3.750 2.971 1.00 5.42 C ATOM 1130 O PHE A 103 14.159 4.481 2.097 1.00 4.21 O ATOM 1131 CB PHE A 103 14.435 1.224 3.021 1.00 1.41 C ATOM 1132 CG PHE A 103 12.996 1.110 2.529 1.00 25.23 C ATOM 1133 CD1 PHE A 103 12.531 1.783 1.379 1.00 54.22 C ATOM 1134 CD2 PHE A 103 12.120 0.232 3.200 1.00 14.44 C ATOM 1135 CE1 PHE A 103 11.228 1.561 0.895 1.00 72.35 C ATOM 1136 CE2 PHE A 103 10.815 0.016 2.723 1.00 24.21 C ATOM 1137 CZ PHE A 103 10.369 0.677 1.567 1.00 44.25 C ATOM 0 H PHE A 103 16.831 1.566 3.634 1.00 64.04 H new ATOM 0 HA PHE A 103 15.290 2.387 1.480 1.00 65.20 H new ATOM 0 HB2 PHE A 103 14.967 0.326 2.708 1.00 1.41 H new ATOM 0 HB3 PHE A 103 14.417 1.220 4.111 1.00 1.41 H new ATOM 0 HD1 PHE A 103 13.181 2.475 0.865 1.00 54.22 H new ATOM 0 HD2 PHE A 103 12.455 -0.280 4.090 1.00 14.44 H new ATOM 0 HE1 PHE A 103 10.889 2.071 0.006 1.00 72.35 H new ATOM 0 HE2 PHE A 103 10.155 -0.659 3.247 1.00 24.21 H new ATOM 0 HZ PHE A 103 9.369 0.506 1.196 1.00 44.25 H new ATOM 1147 N ASN A 104 14.626 4.078 4.263 1.00 51.52 N ATOM 1148 CA ASN A 104 13.978 5.283 4.746 1.00 41.11 C ATOM 1149 C ASN A 104 14.591 6.519 4.100 1.00 43.43 C ATOM 1150 O ASN A 104 13.856 7.443 3.755 1.00 13.33 O ATOM 1151 CB ASN A 104 14.083 5.397 6.270 1.00 45.41 C ATOM 1152 CG ASN A 104 13.039 6.347 6.831 1.00 11.55 C ATOM 1153 OD1 ASN A 104 12.178 5.921 7.582 1.00 22.02 O ATOM 1154 ND2 ASN A 104 13.033 7.623 6.486 1.00 1.41 N ATOM 0 H ASN A 104 15.078 3.522 4.989 1.00 51.52 H new ATOM 0 HA ASN A 104 12.925 5.220 4.473 1.00 41.11 H new ATOM 0 HB2 ASN A 104 13.958 4.412 6.719 1.00 45.41 H new ATOM 0 HB3 ASN A 104 15.079 5.747 6.542 1.00 45.41 H new ATOM 0 HD21 ASN A 104 12.311 8.246 6.848 1.00 1.41 H new ATOM 0 HD22 ASN A 104 13.751 7.985 5.858 1.00 1.41 H new ATOM 1161 N ALA A 105 15.922 6.566 3.985 1.00 3.51 N ATOM 1162 CA ALA A 105 16.637 7.680 3.386 1.00 1.12 C ATOM 1163 C ALA A 105 16.147 7.917 1.962 1.00 43.21 C ATOM 1164 O ALA A 105 15.597 8.988 1.693 1.00 4.45 O ATOM 1165 CB ALA A 105 18.148 7.440 3.407 1.00 31.15 C ATOM 0 H ALA A 105 16.534 5.818 4.312 1.00 3.51 H new ATOM 0 HA ALA A 105 16.435 8.573 3.977 1.00 1.12 H new ATOM 0 HB1 ALA A 105 18.658 8.290 2.952 1.00 31.15 H new ATOM 0 HB2 ALA A 105 18.484 7.324 4.438 1.00 31.15 H new ATOM 0 HB3 ALA A 105 18.380 6.535 2.846 1.00 31.15 H new ATOM 1171 N VAL A 106 16.315 6.919 1.090 1.00 1.44 N ATOM 1172 CA VAL A 106 15.944 6.977 -0.315 1.00 3.23 C ATOM 1173 C VAL A 106 14.457 7.320 -0.431 1.00 64.31 C ATOM 1174 O VAL A 106 14.116 8.329 -1.040 1.00 3.23 O ATOM 1175 CB VAL A 106 16.322 5.644 -0.998 1.00 2.21 C ATOM 1176 CG1 VAL A 106 15.888 5.612 -2.467 1.00 45.33 C ATOM 1177 CG2 VAL A 106 17.840 5.406 -0.956 1.00 11.15 C ATOM 0 H VAL A 106 16.726 6.024 1.356 1.00 1.44 H new ATOM 0 HA VAL A 106 16.491 7.764 -0.835 1.00 3.23 H new ATOM 0 HB VAL A 106 15.801 4.864 -0.443 1.00 2.21 H new ATOM 0 HG11 VAL A 106 16.173 4.658 -2.910 1.00 45.33 H new ATOM 0 HG12 VAL A 106 14.807 5.733 -2.530 1.00 45.33 H new ATOM 0 HG13 VAL A 106 16.376 6.423 -3.008 1.00 45.33 H new ATOM 0 HG21 VAL A 106 18.074 4.460 -1.445 1.00 11.15 H new ATOM 0 HG22 VAL A 106 18.350 6.218 -1.474 1.00 11.15 H new ATOM 0 HG23 VAL A 106 18.174 5.371 0.081 1.00 11.15 H new ATOM 1187 N ARG A 107 13.563 6.531 0.178 1.00 31.34 N ATOM 1188 CA ARG A 107 12.108 6.719 0.116 1.00 53.34 C ATOM 1189 C ARG A 107 11.732 8.152 0.505 1.00 73.10 C ATOM 1190 O ARG A 107 11.000 8.821 -0.236 1.00 33.34 O ATOM 1191 CB ARG A 107 11.444 5.606 0.960 1.00 25.32 C ATOM 1192 CG ARG A 107 10.057 5.849 1.554 1.00 73.20 C ATOM 1193 CD ARG A 107 9.340 4.537 1.898 1.00 62.44 C ATOM 1194 NE ARG A 107 10.032 3.745 2.939 1.00 43.40 N ATOM 1195 CZ ARG A 107 9.445 3.030 3.909 1.00 43.32 C ATOM 1196 NH1 ARG A 107 8.118 2.939 3.964 1.00 41.24 N1+ ATOM 1197 NH2 ARG A 107 10.165 2.410 4.831 1.00 73.41 N ATOM 0 H ARG A 107 13.838 5.726 0.740 1.00 31.34 H new ATOM 0 HA ARG A 107 11.727 6.613 -0.900 1.00 53.34 H new ATOM 0 HB2 ARG A 107 11.382 4.714 0.337 1.00 25.32 H new ATOM 0 HB3 ARG A 107 12.118 5.373 1.784 1.00 25.32 H new ATOM 0 HG2 ARG A 107 10.150 6.458 2.453 1.00 73.20 H new ATOM 0 HG3 ARG A 107 9.454 6.417 0.845 1.00 73.20 H new ATOM 0 HD2 ARG A 107 8.328 4.762 2.236 1.00 62.44 H new ATOM 0 HD3 ARG A 107 9.248 3.934 0.995 1.00 62.44 H new ATOM 0 HE ARG A 107 11.052 3.743 2.916 1.00 43.40 H new ATOM 0 HH11 ARG A 107 7.545 3.414 3.267 1.00 41.24 H new ATOM 0 HH12 ARG A 107 7.674 2.394 4.703 1.00 41.24 H new ATOM 0 HH21 ARG A 107 11.183 2.472 4.810 1.00 73.41 H new ATOM 0 HH22 ARG A 107 9.702 1.870 5.562 1.00 73.41 H new ATOM 1211 N ASN A 108 12.252 8.651 1.633 1.00 30.21 N ATOM 1212 CA ASN A 108 11.957 9.997 2.087 1.00 42.21 C ATOM 1213 C ASN A 108 12.461 11.008 1.063 1.00 41.42 C ATOM 1214 O ASN A 108 11.691 11.854 0.621 1.00 65.02 O ATOM 1215 CB ASN A 108 12.503 10.264 3.493 1.00 70.30 C ATOM 1216 CG ASN A 108 11.592 9.720 4.596 1.00 72.02 C ATOM 1217 OD1 ASN A 108 11.465 10.325 5.656 1.00 33.12 O ATOM 1218 ND2 ASN A 108 10.958 8.573 4.403 1.00 13.42 N ATOM 0 H ASN A 108 12.882 8.132 2.245 1.00 30.21 H new ATOM 0 HA ASN A 108 10.876 10.107 2.168 1.00 42.21 H new ATOM 0 HB2 ASN A 108 13.490 9.811 3.587 1.00 70.30 H new ATOM 0 HB3 ASN A 108 12.631 11.338 3.630 1.00 70.30 H new ATOM 0 HD21 ASN A 108 10.362 8.190 5.137 1.00 13.42 H new ATOM 0 HD22 ASN A 108 11.066 8.073 3.521 1.00 13.42 H new ATOM 1225 N LYS A 109 13.733 10.933 0.664 1.00 10.12 N ATOM 1226 CA LYS A 109 14.350 11.884 -0.261 1.00 44.54 C ATOM 1227 C LYS A 109 13.629 11.909 -1.608 1.00 23.04 C ATOM 1228 O LYS A 109 13.368 12.995 -2.123 1.00 63.42 O ATOM 1229 CB LYS A 109 15.839 11.547 -0.401 1.00 22.03 C ATOM 1230 CG LYS A 109 16.618 12.586 -1.221 1.00 1.55 C ATOM 1231 CD LYS A 109 18.121 12.317 -1.060 1.00 70.42 C ATOM 1232 CE LYS A 109 19.003 13.263 -1.878 1.00 65.03 C ATOM 1233 NZ LYS A 109 19.085 14.627 -1.322 1.00 63.02 N1+ ATOM 0 H LYS A 109 14.370 10.201 0.978 1.00 10.12 H new ATOM 0 HA LYS A 109 14.258 12.893 0.142 1.00 44.54 H new ATOM 0 HB2 LYS A 109 16.283 11.470 0.592 1.00 22.03 H new ATOM 0 HB3 LYS A 109 15.941 10.570 -0.873 1.00 22.03 H new ATOM 0 HG2 LYS A 109 16.334 12.527 -2.272 1.00 1.55 H new ATOM 0 HG3 LYS A 109 16.376 13.593 -0.881 1.00 1.55 H new ATOM 0 HD2 LYS A 109 18.387 12.406 -0.007 1.00 70.42 H new ATOM 0 HD3 LYS A 109 18.332 11.290 -1.357 1.00 70.42 H new ATOM 0 HE2 LYS A 109 20.008 12.845 -1.941 1.00 65.03 H new ATOM 0 HE3 LYS A 109 18.616 13.318 -2.895 1.00 65.03 H new ATOM 0 HZ1 LYS A 109 19.697 15.212 -1.926 1.00 63.02 H new ATOM 0 HZ2 LYS A 109 18.133 15.045 -1.286 1.00 63.02 H new ATOM 0 HZ3 LYS A 109 19.482 14.587 -0.362 1.00 63.02 H new ATOM 1247 N TYR A 110 13.251 10.743 -2.135 1.00 4.32 N ATOM 1248 CA TYR A 110 12.458 10.578 -3.349 1.00 51.34 C ATOM 1249 C TYR A 110 11.182 11.394 -3.222 1.00 73.00 C ATOM 1250 O TYR A 110 10.914 12.262 -4.055 1.00 42.13 O ATOM 1251 CB TYR A 110 12.114 9.092 -3.583 1.00 23.04 C ATOM 1252 CG TYR A 110 13.109 8.344 -4.447 1.00 52.21 C ATOM 1253 CD1 TYR A 110 14.493 8.439 -4.203 1.00 62.10 C ATOM 1254 CD2 TYR A 110 12.643 7.599 -5.547 1.00 61.24 C ATOM 1255 CE1 TYR A 110 15.406 7.852 -5.091 1.00 2.33 C ATOM 1256 CE2 TYR A 110 13.551 7.009 -6.440 1.00 44.11 C ATOM 1257 CZ TYR A 110 14.939 7.157 -6.225 1.00 3.52 C ATOM 1258 OH TYR A 110 15.827 6.683 -7.129 1.00 2.31 O ATOM 0 H TYR A 110 13.501 9.851 -1.707 1.00 4.32 H new ATOM 0 HA TYR A 110 13.038 10.928 -4.203 1.00 51.34 H new ATOM 0 HB2 TYR A 110 12.043 8.592 -2.617 1.00 23.04 H new ATOM 0 HB3 TYR A 110 11.130 9.029 -4.047 1.00 23.04 H new ATOM 0 HD1 TYR A 110 14.852 8.965 -3.331 1.00 62.10 H new ATOM 0 HD2 TYR A 110 11.581 7.481 -5.705 1.00 61.24 H new ATOM 0 HE1 TYR A 110 16.467 7.932 -4.906 1.00 2.33 H new ATOM 0 HE2 TYR A 110 13.190 6.445 -7.287 1.00 44.11 H new ATOM 0 HH TYR A 110 15.497 6.859 -8.035 1.00 2.31 H new ATOM 1268 N VAL A 111 10.391 11.120 -2.183 1.00 41.11 N ATOM 1269 CA VAL A 111 9.100 11.774 -2.007 1.00 50.11 C ATOM 1270 C VAL A 111 9.295 13.275 -1.800 1.00 12.21 C ATOM 1271 O VAL A 111 8.534 14.062 -2.364 1.00 32.23 O ATOM 1272 CB VAL A 111 8.350 11.099 -0.848 1.00 4.25 C ATOM 1273 CG1 VAL A 111 7.052 11.825 -0.466 1.00 30.34 C ATOM 1274 CG2 VAL A 111 7.990 9.665 -1.256 1.00 70.41 C ATOM 0 H VAL A 111 10.625 10.448 -1.452 1.00 41.11 H new ATOM 0 HA VAL A 111 8.488 11.664 -2.903 1.00 50.11 H new ATOM 0 HB VAL A 111 9.013 11.125 0.017 1.00 4.25 H new ATOM 0 HG11 VAL A 111 6.570 11.299 0.358 1.00 30.34 H new ATOM 0 HG12 VAL A 111 7.282 12.845 -0.160 1.00 30.34 H new ATOM 0 HG13 VAL A 111 6.381 11.847 -1.325 1.00 30.34 H new ATOM 0 HG21 VAL A 111 7.457 9.177 -0.440 1.00 70.41 H new ATOM 0 HG22 VAL A 111 7.355 9.687 -2.142 1.00 70.41 H new ATOM 0 HG23 VAL A 111 8.902 9.110 -1.477 1.00 70.41 H new ATOM 1284 N GLN A 112 10.308 13.693 -1.034 1.00 42.43 N ATOM 1285 CA GLN A 112 10.596 15.105 -0.849 1.00 50.43 C ATOM 1286 C GLN A 112 10.907 15.761 -2.187 1.00 52.11 C ATOM 1287 O GLN A 112 10.272 16.753 -2.506 1.00 2.35 O ATOM 1288 CB GLN A 112 11.731 15.340 0.158 1.00 5.41 C ATOM 1289 CG GLN A 112 11.347 15.027 1.611 1.00 65.00 C ATOM 1290 CD GLN A 112 10.095 15.747 2.118 1.00 25.24 C ATOM 1291 OE1 GLN A 112 9.260 15.152 2.781 1.00 50.54 O ATOM 1292 NE2 GLN A 112 9.905 17.024 1.847 1.00 62.21 N ATOM 0 H GLN A 112 10.939 13.066 -0.534 1.00 42.43 H new ATOM 0 HA GLN A 112 9.704 15.569 -0.429 1.00 50.43 H new ATOM 0 HB2 GLN A 112 12.586 14.724 -0.122 1.00 5.41 H new ATOM 0 HB3 GLN A 112 12.052 16.380 0.093 1.00 5.41 H new ATOM 0 HG2 GLN A 112 11.194 13.952 1.707 1.00 65.00 H new ATOM 0 HG3 GLN A 112 12.185 15.289 2.257 1.00 65.00 H new ATOM 0 HE21 GLN A 112 10.593 17.536 1.294 1.00 62.21 H new ATOM 0 HE22 GLN A 112 9.070 17.499 2.190 1.00 62.21 H new ATOM 1301 N ARG A 113 11.847 15.246 -2.985 1.00 34.12 N ATOM 1302 CA ARG A 113 12.212 15.877 -4.256 1.00 51.54 C ATOM 1303 C ARG A 113 11.022 15.957 -5.212 1.00 65.04 C ATOM 1304 O ARG A 113 10.860 16.994 -5.861 1.00 43.54 O ATOM 1305 CB ARG A 113 13.419 15.172 -4.889 1.00 65.03 C ATOM 1306 CG ARG A 113 14.709 15.536 -4.126 1.00 1.41 C ATOM 1307 CD ARG A 113 15.976 14.845 -4.654 1.00 53.52 C ATOM 1308 NE ARG A 113 16.128 14.926 -6.115 1.00 41.43 N ATOM 1309 CZ ARG A 113 16.268 15.990 -6.911 1.00 45.14 C ATOM 1310 NH1 ARG A 113 16.309 17.229 -6.424 1.00 34.35 N1+ ATOM 1311 NH2 ARG A 113 16.335 15.778 -8.218 1.00 53.24 N ATOM 0 H ARG A 113 12.368 14.395 -2.773 1.00 34.12 H new ATOM 0 HA ARG A 113 12.508 16.905 -4.047 1.00 51.54 H new ATOM 0 HB2 ARG A 113 13.269 14.092 -4.871 1.00 65.03 H new ATOM 0 HB3 ARG A 113 13.512 15.463 -5.935 1.00 65.03 H new ATOM 0 HG2 ARG A 113 14.852 16.616 -4.173 1.00 1.41 H new ATOM 0 HG3 ARG A 113 14.580 15.277 -3.075 1.00 1.41 H new ATOM 0 HD2 ARG A 113 16.849 15.295 -4.181 1.00 53.52 H new ATOM 0 HD3 ARG A 113 15.958 13.796 -4.357 1.00 53.52 H new ATOM 0 HE ARG A 113 16.126 14.027 -6.597 1.00 41.43 H new ATOM 0 HH11 ARG A 113 16.233 17.385 -5.419 1.00 34.35 H new ATOM 0 HH12 ARG A 113 16.417 18.022 -7.056 1.00 34.35 H new ATOM 0 HH21 ARG A 113 16.280 14.828 -8.584 1.00 53.24 H new ATOM 0 HH22 ARG A 113 16.442 16.565 -8.858 1.00 53.24 H new ATOM 1325 N PHE A 114 10.153 14.943 -5.222 1.00 63.43 N ATOM 1326 CA PHE A 114 8.882 14.982 -5.934 1.00 73.32 C ATOM 1327 C PHE A 114 8.040 16.158 -5.431 1.00 25.04 C ATOM 1328 O PHE A 114 7.827 17.121 -6.171 1.00 33.31 O ATOM 1329 CB PHE A 114 8.161 13.627 -5.804 1.00 42.40 C ATOM 1330 CG PHE A 114 6.771 13.562 -6.415 1.00 54.12 C ATOM 1331 CD1 PHE A 114 6.557 13.987 -7.741 1.00 62.01 C ATOM 1332 CD2 PHE A 114 5.697 13.030 -5.672 1.00 10.14 C ATOM 1333 CE1 PHE A 114 5.274 13.901 -8.310 1.00 1.54 C ATOM 1334 CE2 PHE A 114 4.419 12.931 -6.250 1.00 4.21 C ATOM 1335 CZ PHE A 114 4.205 13.371 -7.567 1.00 52.21 C ATOM 0 H PHE A 114 10.318 14.065 -4.730 1.00 63.43 H new ATOM 0 HA PHE A 114 9.054 15.145 -6.998 1.00 73.32 H new ATOM 0 HB2 PHE A 114 8.780 12.860 -6.270 1.00 42.40 H new ATOM 0 HB3 PHE A 114 8.086 13.376 -4.746 1.00 42.40 H new ATOM 0 HD1 PHE A 114 7.379 14.379 -8.321 1.00 62.01 H new ATOM 0 HD2 PHE A 114 5.856 12.698 -4.657 1.00 10.14 H new ATOM 0 HE1 PHE A 114 5.109 14.243 -9.321 1.00 1.54 H new ATOM 0 HE2 PHE A 114 3.601 12.516 -5.681 1.00 4.21 H new ATOM 0 HZ PHE A 114 3.221 13.302 -8.008 1.00 52.21 H new ATOM 1345 N GLN A 115 7.569 16.139 -4.176 1.00 14.15 N ATOM 1346 CA GLN A 115 6.676 17.207 -3.731 1.00 34.34 C ATOM 1347 C GLN A 115 7.348 18.579 -3.705 1.00 14.23 C ATOM 1348 O GLN A 115 6.652 19.585 -3.745 1.00 34.04 O ATOM 1349 CB GLN A 115 5.987 16.925 -2.392 1.00 14.52 C ATOM 1350 CG GLN A 115 6.872 16.699 -1.156 1.00 22.45 C ATOM 1351 CD GLN A 115 6.118 17.128 0.099 1.00 14.22 C ATOM 1352 OE1 GLN A 115 5.823 18.307 0.282 1.00 11.22 O ATOM 1353 NE2 GLN A 115 5.758 16.225 0.987 1.00 10.32 N ATOM 0 H GLN A 115 7.782 15.425 -3.479 1.00 14.15 H new ATOM 0 HA GLN A 115 5.896 17.229 -4.492 1.00 34.34 H new ATOM 0 HB2 GLN A 115 5.321 17.761 -2.177 1.00 14.52 H new ATOM 0 HB3 GLN A 115 5.360 16.043 -2.519 1.00 14.52 H new ATOM 0 HG2 GLN A 115 7.151 15.648 -1.083 1.00 22.45 H new ATOM 0 HG3 GLN A 115 7.797 17.268 -1.249 1.00 22.45 H new ATOM 0 HE21 GLN A 115 5.998 15.244 0.843 1.00 10.32 H new ATOM 0 HE22 GLN A 115 5.239 16.506 1.819 1.00 10.32 H new