USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 365 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 61 GLN : amide:sc= -0.337 X(o=-0.56,f=-0.42) USER MOD Set 1.2: A 64 GLN : amide:sc= -0.224 X(o=-0.56,f=-0.11) USER MOD Set 2.1: A 58 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 60 GLN : amide:sc= -1.59 K(o=-1.6,f=-2.9) USER MOD Set 3.1: A 27 TYR OH : rot 180:sc=-0.00133 USER MOD Set 3.2: A 41 MET CE :methyl -164:sc= -0.0611 (180deg=-0.441) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.0982 F(o=-2.5!,f=-0.098) USER MOD Single : A 33 ASN : amide:sc= -0.285 K(o=-0.29,f=-1) USER MOD Single : A 36 GLN : amide:sc= -0.104 X(o=-0.1,f=-0.13) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 35:sc= 0.34 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -168:sc= -0.0197 (180deg=-0.168) USER MOD Single : A 62 CYS SG : rot 72:sc= -4.48! USER MOD Single : A 68 GLN : amide:sc= -0.932 K(o=-0.93,f=-5!) USER MOD Single : A 71 THR OG1 : rot 142:sc= 0.806 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.184 -22.706 15.053 1.00 21.21 N ATOM 364 CA LEU A 26 -17.554 -22.900 13.752 1.00 15.43 C ATOM 365 C LEU A 26 -17.899 -21.769 12.793 1.00 11.11 C ATOM 366 O LEU A 26 -18.993 -21.201 12.830 1.00 33.23 O ATOM 367 CB LEU A 26 -17.940 -24.250 13.122 1.00 3.44 C ATOM 368 CG LEU A 26 -17.339 -25.502 13.786 1.00 42.43 C ATOM 369 CD1 LEU A 26 -15.839 -25.342 14.017 1.00 63.11 C ATOM 370 CD2 LEU A 26 -18.062 -25.838 15.089 1.00 21.13 C ATOM 0 HA LEU A 26 -16.478 -22.898 13.926 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -19.026 -24.339 13.140 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.639 -24.239 12.075 1.00 3.44 H new ATOM 0 HG LEU A 26 -17.482 -26.337 13.100 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -15.445 -26.243 14.487 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -15.339 -25.183 13.062 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -15.660 -24.486 14.667 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -17.615 -26.727 15.534 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -17.972 -25.001 15.781 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -19.116 -26.026 14.882 1.00 21.13 H new ATOM 382 N TYR A 27 -16.937 -21.455 11.946 1.00 5.01 N ATOM 383 CA TYR A 27 -17.086 -20.478 10.890 1.00 1.23 C ATOM 384 C TYR A 27 -16.609 -21.091 9.583 1.00 21.45 C ATOM 385 O TYR A 27 -15.703 -21.944 9.576 1.00 35.30 O ATOM 386 CB TYR A 27 -16.260 -19.212 11.187 1.00 52.12 C ATOM 387 CG TYR A 27 -16.922 -18.222 12.132 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.064 -18.495 13.488 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.388 -16.999 11.658 1.00 22.21 C ATOM 390 CE1 TYR A 27 -17.654 -17.580 14.340 1.00 54.23 C ATOM 391 CE2 TYR A 27 -17.979 -16.084 12.502 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.110 -16.377 13.839 1.00 13.21 C ATOM 393 OH TYR A 27 -18.692 -15.456 14.682 1.00 30.44 O ATOM 0 H TYR A 27 -16.011 -21.883 11.976 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.136 -20.195 10.820 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.302 -19.512 11.612 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.047 -18.706 10.245 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -16.708 -19.436 13.881 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.284 -16.763 10.609 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -17.758 -17.805 15.391 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.337 -15.141 12.115 1.00 1.01 H new ATOM 0 HH TYR A 27 -18.956 -14.664 14.169 1.00 30.44 H new ATOM 403 N PHE A 28 -17.226 -20.663 8.493 1.00 71.32 N ATOM 404 CA PHE A 28 -16.786 -21.007 7.149 1.00 10.14 C ATOM 405 C PHE A 28 -16.250 -19.756 6.476 1.00 42.44 C ATOM 406 O PHE A 28 -16.475 -18.643 6.960 1.00 44.14 O ATOM 407 CB PHE A 28 -17.949 -21.587 6.313 1.00 40.34 C ATOM 408 CG PHE A 28 -17.793 -23.049 5.986 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.598 -23.532 5.482 1.00 65.42 C ATOM 410 CD2 PHE A 28 -18.836 -23.939 6.184 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.449 -24.867 5.183 1.00 62.14 C ATOM 412 CE2 PHE A 28 -18.685 -25.281 5.885 1.00 21.32 C ATOM 413 CZ PHE A 28 -17.492 -25.742 5.386 1.00 60.33 C ATOM 0 H PHE A 28 -18.051 -20.064 8.515 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.007 -21.767 7.216 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.882 -21.444 6.858 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.032 -21.023 5.384 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.773 -22.854 5.322 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.777 -23.581 6.576 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -15.511 -25.229 4.788 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -19.505 -25.966 6.044 1.00 21.32 H new ATOM 0 HZ PHE A 28 -17.372 -26.790 5.153 1.00 60.33 H new ATOM 423 N VAL A 29 -15.557 -19.933 5.362 1.00 31.31 N ATOM 424 CA VAL A 29 -15.101 -18.810 4.566 1.00 3.35 C ATOM 425 C VAL A 29 -16.146 -18.575 3.483 1.00 63.31 C ATOM 426 O VAL A 29 -16.338 -19.418 2.634 1.00 22.10 O ATOM 427 CB VAL A 29 -13.703 -19.103 3.954 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.365 -18.132 2.826 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.620 -19.079 5.041 1.00 71.30 C ATOM 0 H VAL A 29 -15.299 -20.847 4.990 1.00 31.31 H new ATOM 0 HA VAL A 29 -14.990 -17.916 5.180 1.00 3.35 H new ATOM 0 HB VAL A 29 -13.736 -20.103 3.522 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.380 -18.370 2.424 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.110 -18.219 2.035 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.363 -17.113 3.212 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.649 -19.286 4.592 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.599 -18.096 5.512 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -12.842 -19.837 5.792 1.00 71.30 H new ATOM 439 N VAL A 30 -16.869 -17.465 3.547 1.00 64.44 N ATOM 440 CA VAL A 30 -18.020 -17.257 2.664 1.00 74.31 C ATOM 441 C VAL A 30 -17.908 -15.951 1.902 1.00 41.10 C ATOM 442 O VAL A 30 -17.075 -15.101 2.227 1.00 44.12 O ATOM 443 CB VAL A 30 -19.346 -17.254 3.456 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.455 -18.505 4.324 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.487 -15.977 4.288 1.00 64.13 C ATOM 0 H VAL A 30 -16.685 -16.698 4.194 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.021 -18.088 1.958 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.171 -17.269 2.744 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.396 -18.485 4.874 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.424 -19.391 3.690 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.623 -18.533 5.028 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.429 -16.001 4.835 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.659 -15.909 4.994 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.473 -15.109 3.628 1.00 64.13 H new ATOM 455 N ARG A 31 -18.755 -15.796 0.886 1.00 74.21 N ATOM 456 CA ARG A 31 -18.794 -14.552 0.113 1.00 61.34 C ATOM 457 C ARG A 31 -20.047 -14.486 -0.753 1.00 65.32 C ATOM 458 O ARG A 31 -20.772 -15.475 -0.881 1.00 35.24 O ATOM 459 CB ARG A 31 -17.544 -14.441 -0.773 1.00 41.42 C ATOM 460 CG ARG A 31 -17.400 -15.573 -1.784 1.00 24.13 C ATOM 461 CD ARG A 31 -16.151 -15.426 -2.646 1.00 34.43 C ATOM 462 NE ARG A 31 -16.054 -16.490 -3.647 1.00 52.03 N ATOM 463 CZ ARG A 31 -15.048 -16.633 -4.513 1.00 70.33 C ATOM 464 NH1 ARG A 31 -14.028 -15.784 -4.517 1.00 13.04 N ATOM 465 NH2 ARG A 31 -15.072 -17.633 -5.385 1.00 53.34 N ATOM 0 H ARG A 31 -19.418 -16.508 0.579 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.815 -13.718 0.815 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.573 -13.491 -1.307 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.660 -14.422 -0.136 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -17.364 -16.526 -1.256 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -18.281 -15.598 -2.426 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -16.166 -14.457 -3.145 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -15.266 -15.443 -2.010 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.811 -17.173 -3.686 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -14.006 -15.010 -3.853 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -13.266 -15.905 -5.184 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -15.856 -18.286 -5.391 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -14.307 -17.749 -6.050 1.00 53.34 H new ATOM 479 N ASN A 32 -20.305 -13.317 -1.339 1.00 2.23 N ATOM 480 CA ASN A 32 -21.378 -13.174 -2.321 1.00 31.43 C ATOM 481 C ASN A 32 -21.113 -11.986 -3.243 1.00 1.13 C ATOM 482 O ASN A 32 -20.689 -10.926 -2.788 1.00 32.34 O ATOM 483 CB ASN A 32 -22.742 -12.994 -1.622 1.00 44.45 C ATOM 484 CG ASN A 32 -22.906 -11.661 -0.886 1.00 22.14 C ATOM 485 OD1 ASN A 32 -21.836 -11.141 -0.294 1.00 21.30 O flip ATOM 486 ND2 ASN A 32 -24.004 -11.108 -0.834 1.00 21.21 N flip ATOM 0 H ASN A 32 -19.787 -12.458 -1.151 1.00 2.23 H new ATOM 0 HA ASN A 32 -21.405 -14.086 -2.917 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -23.533 -13.083 -2.367 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.882 -13.808 -0.910 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -24.809 -11.529 -1.297 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -24.109 -10.229 -0.328 1.00 21.21 H new ATOM 493 N ASN A 33 -21.411 -12.183 -4.531 1.00 42.50 N ATOM 494 CA ASN A 33 -21.285 -11.160 -5.597 1.00 1.24 C ATOM 495 C ASN A 33 -20.014 -10.284 -5.489 1.00 14.24 C ATOM 496 O ASN A 33 -19.888 -9.278 -6.193 1.00 32.20 O ATOM 497 CB ASN A 33 -22.536 -10.262 -5.610 1.00 73.12 C ATOM 498 CG ASN A 33 -22.686 -9.467 -6.903 1.00 2.33 C ATOM 499 OD1 ASN A 33 -22.300 -9.926 -7.981 1.00 42.53 O ATOM 500 ND2 ASN A 33 -23.244 -8.271 -6.806 1.00 65.15 N ATOM 0 H ASN A 33 -21.756 -13.078 -4.879 1.00 42.50 H new ATOM 0 HA ASN A 33 -21.194 -11.711 -6.533 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -23.422 -10.880 -5.465 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -22.489 -9.571 -4.768 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -23.367 -7.696 -7.640 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -23.551 -7.924 -5.897 1.00 65.15 H new ATOM 507 N GLU A 34 -19.072 -10.656 -4.627 1.00 12.12 N ATOM 508 CA GLU A 34 -17.912 -9.806 -4.339 1.00 15.25 C ATOM 509 C GLU A 34 -16.610 -10.419 -4.847 1.00 55.43 C ATOM 510 O GLU A 34 -15.679 -9.702 -5.218 1.00 11.43 O ATOM 511 CB GLU A 34 -17.822 -9.566 -2.827 1.00 31.40 C ATOM 512 CG GLU A 34 -17.613 -10.849 -2.022 1.00 45.21 C ATOM 513 CD GLU A 34 -17.857 -10.673 -0.531 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.981 -10.112 0.163 1.00 70.25 O ATOM 515 OE2 GLU A 34 -18.932 -11.092 -0.053 1.00 52.32 O ATOM 0 H GLU A 34 -19.085 -11.538 -4.115 1.00 12.12 H new ATOM 0 HA GLU A 34 -18.051 -8.860 -4.863 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -17.000 -8.880 -2.623 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.736 -9.078 -2.489 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -18.281 -11.621 -2.403 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.594 -11.204 -2.176 1.00 45.21 H new ATOM 522 N GLY A 35 -16.537 -11.748 -4.836 1.00 13.30 N ATOM 523 CA GLY A 35 -15.296 -12.438 -5.165 1.00 3.53 C ATOM 524 C GLY A 35 -14.283 -12.404 -4.021 1.00 21.20 C ATOM 525 O GLY A 35 -13.410 -13.269 -3.932 1.00 11.05 O ATOM 0 H GLY A 35 -17.317 -12.363 -4.604 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -15.517 -13.475 -5.419 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -14.854 -11.981 -6.050 1.00 3.53 H new ATOM 529 N GLN A 36 -14.423 -11.418 -3.130 1.00 72.42 N ATOM 530 CA GLN A 36 -13.581 -11.302 -1.940 1.00 74.31 C ATOM 531 C GLN A 36 -14.018 -12.328 -0.902 1.00 21.04 C ATOM 532 O GLN A 36 -15.014 -13.017 -1.100 1.00 51.11 O ATOM 533 CB GLN A 36 -13.660 -9.880 -1.363 1.00 41.20 C ATOM 534 CG GLN A 36 -13.217 -8.794 -2.339 1.00 14.33 C ATOM 535 CD GLN A 36 -11.797 -8.995 -2.839 1.00 24.11 C ATOM 536 OE1 GLN A 36 -11.569 -9.640 -3.863 1.00 61.54 O ATOM 537 NE2 GLN A 36 -10.832 -8.460 -2.111 1.00 51.11 N ATOM 0 H GLN A 36 -15.122 -10.680 -3.215 1.00 72.42 H new ATOM 0 HA GLN A 36 -12.545 -11.498 -2.216 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -14.686 -9.680 -1.053 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -13.040 -9.826 -0.468 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -13.898 -8.777 -3.190 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -13.292 -7.822 -1.852 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -11.061 -7.932 -1.269 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -9.858 -8.575 -2.392 1.00 51.11 H new ATOM 546 N TYR A 37 -13.277 -12.444 0.195 1.00 44.03 N ATOM 547 CA TYR A 37 -13.561 -13.477 1.187 1.00 31.33 C ATOM 548 C TYR A 37 -13.981 -12.908 2.528 1.00 72.14 C ATOM 549 O TYR A 37 -13.467 -11.884 2.981 1.00 73.10 O ATOM 550 CB TYR A 37 -12.358 -14.408 1.355 1.00 65.43 C ATOM 551 CG TYR A 37 -12.277 -15.416 0.236 1.00 23.52 C ATOM 552 CD1 TYR A 37 -13.344 -16.273 0.015 1.00 60.30 C ATOM 553 CD2 TYR A 37 -11.177 -15.497 -0.608 1.00 24.31 C ATOM 554 CE1 TYR A 37 -13.318 -17.192 -1.015 1.00 72.34 C ATOM 555 CE2 TYR A 37 -11.145 -16.409 -1.644 1.00 24.44 C ATOM 556 CZ TYR A 37 -12.216 -17.254 -1.842 1.00 11.32 C ATOM 557 OH TYR A 37 -12.182 -18.160 -2.872 1.00 0.35 O ATOM 0 H TYR A 37 -12.484 -11.843 0.419 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.408 -14.048 0.808 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.442 -13.818 1.382 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.430 -14.928 2.310 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -14.210 -16.221 0.659 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -10.336 -14.838 -0.452 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -14.154 -17.857 -1.172 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -10.285 -16.460 -2.296 1.00 24.44 H new ATOM 0 HH TYR A 37 -11.336 -18.071 -3.358 1.00 0.35 H new ATOM 567 N SER A 38 -14.931 -13.602 3.146 1.00 71.15 N ATOM 568 CA SER A 38 -15.409 -13.278 4.476 1.00 73.51 C ATOM 569 C SER A 38 -15.582 -14.565 5.289 1.00 12.10 C ATOM 570 O SER A 38 -15.293 -15.654 4.788 1.00 11.10 O ATOM 571 CB SER A 38 -16.733 -12.508 4.384 1.00 52.44 C ATOM 572 OG SER A 38 -16.580 -11.307 3.638 1.00 71.45 O ATOM 0 H SER A 38 -15.392 -14.411 2.730 1.00 71.15 H new ATOM 0 HA SER A 38 -14.680 -12.644 4.980 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.490 -13.136 3.915 1.00 52.44 H new ATOM 0 HB3 SER A 38 -17.090 -12.273 5.387 1.00 52.44 H new ATOM 0 HG SER A 38 -17.439 -10.838 3.594 1.00 71.45 H new ATOM 578 N VAL A 39 -16.028 -14.448 6.539 1.00 63.03 N ATOM 579 CA VAL A 39 -16.271 -15.622 7.384 1.00 5.30 C ATOM 580 C VAL A 39 -17.678 -15.584 7.983 1.00 14.12 C ATOM 581 O VAL A 39 -18.225 -14.510 8.240 1.00 3.12 O ATOM 582 CB VAL A 39 -15.211 -15.759 8.505 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.845 -16.099 7.907 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.136 -14.484 9.349 1.00 24.42 C ATOM 0 H VAL A 39 -16.229 -13.556 6.990 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.188 -16.499 6.742 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.512 -16.575 9.162 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.111 -16.192 8.707 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -13.910 -17.041 7.363 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.539 -15.306 7.224 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.384 -14.607 10.129 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -14.864 -13.642 8.713 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.106 -14.294 9.808 1.00 24.42 H new ATOM 594 N TRP A 40 -18.257 -16.760 8.204 1.00 31.10 N ATOM 595 CA TRP A 40 -19.670 -16.882 8.568 1.00 74.31 C ATOM 596 C TRP A 40 -19.883 -18.028 9.550 1.00 25.31 C ATOM 597 O TRP A 40 -19.417 -19.143 9.319 1.00 1.51 O ATOM 598 CB TRP A 40 -20.467 -17.108 7.284 1.00 25.04 C ATOM 599 CG TRP A 40 -21.927 -17.413 7.441 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.930 -16.533 7.729 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.553 -18.687 7.259 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.139 -17.187 7.747 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.932 -18.504 7.454 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.082 -19.969 6.950 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -24.840 -19.541 7.345 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -22.992 -21.004 6.849 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.360 -20.780 7.042 1.00 71.21 C ATOM 0 H TRP A 40 -17.766 -17.652 8.137 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.008 -15.972 9.063 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.371 -16.218 6.663 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.005 -17.930 6.737 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.794 -15.478 7.915 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.043 -16.758 7.947 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.028 -20.145 6.794 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -25.896 -19.374 7.495 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -22.643 -22.000 6.618 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -25.049 -21.606 6.949 1.00 71.21 H new ATOM 618 N MET A 41 -20.585 -17.740 10.644 1.00 15.53 N ATOM 619 CA MET A 41 -20.831 -18.730 11.691 1.00 1.22 C ATOM 620 C MET A 41 -21.797 -19.807 11.193 1.00 72.33 C ATOM 621 O MET A 41 -22.732 -19.515 10.446 1.00 71.32 O ATOM 622 CB MET A 41 -21.394 -18.046 12.948 1.00 42.31 C ATOM 623 CG MET A 41 -21.526 -18.975 14.154 1.00 31.15 C ATOM 624 SD MET A 41 -22.320 -18.182 15.569 1.00 32.11 S ATOM 625 CE MET A 41 -21.188 -16.832 15.899 1.00 73.30 C ATOM 0 H MET A 41 -20.995 -16.825 10.829 1.00 15.53 H new ATOM 0 HA MET A 41 -19.885 -19.207 11.947 1.00 1.22 H new ATOM 0 HB2 MET A 41 -20.747 -17.210 13.215 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.374 -17.629 12.714 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.102 -19.855 13.867 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.536 -19.324 14.448 1.00 31.15 H new ATOM 0 HE1 MET A 41 -21.380 -16.432 16.895 1.00 73.30 H new ATOM 0 HE2 MET A 41 -20.162 -17.196 15.845 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.333 -16.046 15.158 1.00 73.30 H new ATOM 635 N ASP A 42 -21.565 -21.042 11.619 1.00 51.30 N ATOM 636 CA ASP A 42 -22.385 -22.178 11.209 1.00 11.42 C ATOM 637 C ASP A 42 -23.779 -22.092 11.836 1.00 34.45 C ATOM 638 O ASP A 42 -24.136 -21.089 12.460 1.00 34.15 O ATOM 639 CB ASP A 42 -21.710 -23.492 11.627 1.00 70.44 C ATOM 640 CG ASP A 42 -21.769 -23.725 13.131 1.00 62.11 C ATOM 641 OD1 ASP A 42 -21.037 -23.046 13.876 1.00 62.33 O ATOM 642 OD2 ASP A 42 -22.563 -24.579 13.576 1.00 14.52 O ATOM 0 H ASP A 42 -20.806 -21.285 12.256 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.487 -22.154 10.124 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -22.193 -24.324 11.114 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.669 -23.480 11.305 1.00 70.44 H new ATOM 647 N GLY A 43 -24.563 -23.148 11.662 1.00 43.50 N ATOM 648 CA GLY A 43 -25.887 -23.211 12.264 1.00 3.14 C ATOM 649 C GLY A 43 -26.970 -22.655 11.362 1.00 31.24 C ATOM 650 O GLY A 43 -28.100 -23.144 11.371 1.00 3.04 O ATOM 0 H GLY A 43 -24.307 -23.968 11.112 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -26.121 -24.247 12.508 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.881 -22.656 13.202 1.00 3.14 H new ATOM 654 N ARG A 44 -26.636 -21.627 10.584 1.00 4.12 N ATOM 655 CA ARG A 44 -27.604 -21.010 9.682 1.00 32.44 C ATOM 656 C ARG A 44 -27.469 -21.594 8.276 1.00 64.22 C ATOM 657 O ARG A 44 -26.751 -22.571 8.060 1.00 52.23 O ATOM 658 CB ARG A 44 -27.410 -19.484 9.623 1.00 0.23 C ATOM 659 CG ARG A 44 -27.460 -18.765 10.964 1.00 25.34 C ATOM 660 CD ARG A 44 -26.068 -18.576 11.558 1.00 30.41 C ATOM 661 NE ARG A 44 -26.081 -17.683 12.719 1.00 65.32 N ATOM 662 CZ ARG A 44 -25.396 -17.892 13.846 1.00 41.11 C ATOM 663 NH1 ARG A 44 -24.703 -19.011 14.021 1.00 33.33 N ATOM 664 NH2 ARG A 44 -25.411 -16.974 14.797 1.00 23.54 N ATOM 0 H ARG A 44 -25.707 -21.206 10.560 1.00 4.12 H new ATOM 0 HA ARG A 44 -28.601 -21.222 10.069 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -26.448 -19.275 9.154 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -28.179 -19.062 8.975 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -27.936 -17.793 10.837 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -28.077 -19.334 11.659 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -25.665 -19.545 11.851 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -25.401 -18.171 10.797 1.00 30.41 H new ATOM 0 HE ARG A 44 -26.654 -16.841 12.663 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -24.690 -19.722 13.290 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -24.184 -19.159 14.886 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -25.943 -16.114 14.667 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -24.890 -17.126 15.661 1.00 23.54 H new ATOM 678 N SER A 45 -28.166 -20.979 7.330 1.00 20.53 N ATOM 679 CA SER A 45 -28.063 -21.326 5.918 1.00 5.15 C ATOM 680 C SER A 45 -27.969 -20.051 5.102 1.00 72.32 C ATOM 681 O SER A 45 -28.885 -19.227 5.117 1.00 4.10 O ATOM 682 CB SER A 45 -29.278 -22.162 5.484 1.00 43.33 C ATOM 683 OG SER A 45 -30.494 -21.485 5.780 1.00 24.12 O ATOM 0 H SER A 45 -28.822 -20.222 7.521 1.00 20.53 H new ATOM 0 HA SER A 45 -27.168 -21.925 5.752 1.00 5.15 H new ATOM 0 HB2 SER A 45 -29.221 -22.365 4.414 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.261 -23.126 5.992 1.00 43.33 H new ATOM 0 HG SER A 45 -30.368 -20.520 5.662 1.00 24.12 H new ATOM 689 N LEU A 46 -26.853 -19.881 4.416 1.00 30.11 N ATOM 690 CA LEU A 46 -26.606 -18.679 3.649 1.00 41.30 C ATOM 691 C LEU A 46 -27.699 -18.444 2.604 1.00 52.25 C ATOM 692 O LEU A 46 -28.089 -19.358 1.875 1.00 65.25 O ATOM 693 CB LEU A 46 -25.239 -18.746 2.973 1.00 31.30 C ATOM 694 CG LEU A 46 -24.043 -18.330 3.844 1.00 40.51 C ATOM 695 CD1 LEU A 46 -22.736 -18.487 3.082 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.186 -16.887 4.325 1.00 11.43 C ATOM 0 H LEU A 46 -26.100 -20.568 4.376 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.618 -17.839 4.343 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.075 -19.766 2.627 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.260 -18.109 2.089 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.029 -18.988 4.713 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -21.905 -18.186 3.720 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -22.609 -19.529 2.788 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -22.756 -17.858 2.192 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.325 -16.621 4.939 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.238 -16.220 3.464 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.097 -16.789 4.916 1.00 11.43 H new ATOM 708 N PRO A 47 -28.211 -17.207 2.550 1.00 40.22 N ATOM 709 CA PRO A 47 -29.205 -16.778 1.555 1.00 35.22 C ATOM 710 C PRO A 47 -28.753 -17.038 0.114 1.00 3.22 C ATOM 711 O PRO A 47 -27.554 -17.174 -0.165 1.00 43.43 O ATOM 712 CB PRO A 47 -29.336 -15.266 1.799 1.00 55.23 C ATOM 713 CG PRO A 47 -28.858 -15.044 3.196 1.00 33.22 C ATOM 714 CD PRO A 47 -27.863 -16.134 3.493 1.00 72.34 C ATOM 0 HA PRO A 47 -30.139 -17.329 1.666 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -28.738 -14.700 1.085 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -30.369 -14.937 1.681 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -28.396 -14.062 3.295 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -29.690 -15.078 3.899 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.839 -15.790 3.345 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.939 -16.472 4.526 1.00 72.34 H new ATOM 722 N ALA A 48 -29.722 -17.100 -0.798 1.00 24.10 N ATOM 723 CA ALA A 48 -29.440 -17.303 -2.213 1.00 45.31 C ATOM 724 C ALA A 48 -28.572 -16.164 -2.743 1.00 10.30 C ATOM 725 O ALA A 48 -28.935 -14.989 -2.635 1.00 50.42 O ATOM 726 CB ALA A 48 -30.736 -17.407 -3.008 1.00 71.43 C ATOM 0 H ALA A 48 -30.714 -17.012 -0.578 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.895 -18.240 -2.330 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.505 -17.558 -4.062 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.322 -18.249 -2.640 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.310 -16.488 -2.891 1.00 71.43 H new ATOM 732 N GLY A 49 -27.423 -16.519 -3.303 1.00 61.20 N ATOM 733 CA GLY A 49 -26.455 -15.534 -3.742 1.00 60.31 C ATOM 734 C GLY A 49 -25.169 -15.644 -2.950 1.00 71.01 C ATOM 735 O GLY A 49 -24.086 -15.339 -3.455 1.00 13.20 O ATOM 0 H GLY A 49 -27.142 -17.486 -3.462 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -26.246 -15.673 -4.803 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.872 -14.533 -3.628 1.00 60.31 H new ATOM 739 N TRP A 50 -25.289 -16.099 -1.703 1.00 52.24 N ATOM 740 CA TRP A 50 -24.126 -16.325 -0.851 1.00 31.12 C ATOM 741 C TRP A 50 -23.549 -17.707 -1.123 1.00 32.34 C ATOM 742 O TRP A 50 -24.274 -18.627 -1.516 1.00 34.24 O ATOM 743 CB TRP A 50 -24.509 -16.205 0.628 1.00 51.44 C ATOM 744 CG TRP A 50 -24.905 -14.821 1.050 1.00 52.31 C ATOM 745 CD1 TRP A 50 -26.070 -14.173 0.758 1.00 43.21 C ATOM 746 CD2 TRP A 50 -24.134 -13.919 1.852 1.00 52.50 C ATOM 747 NE1 TRP A 50 -26.073 -12.926 1.335 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.893 -12.746 2.007 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.874 -13.991 2.452 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -24.435 -11.656 2.742 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -22.418 -12.907 3.179 1.00 43.03 C ATOM 752 CH2 TRP A 50 -23.198 -11.753 3.318 1.00 53.43 C ATOM 0 H TRP A 50 -26.182 -16.318 -1.262 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.376 -15.567 -1.078 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -25.335 -16.886 0.834 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.667 -16.532 1.238 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.872 -14.581 0.161 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -26.830 -12.245 1.273 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -22.267 -14.878 2.350 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -25.035 -10.765 2.854 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -21.445 -12.951 3.647 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -22.815 -10.922 3.892 1.00 53.43 H new ATOM 763 N GLU A 51 -22.249 -17.853 -0.915 1.00 31.52 N ATOM 764 CA GLU A 51 -21.571 -19.123 -1.137 1.00 65.54 C ATOM 765 C GLU A 51 -20.602 -19.408 0.005 1.00 44.41 C ATOM 766 O GLU A 51 -20.000 -18.479 0.580 1.00 23.22 O ATOM 767 CB GLU A 51 -20.823 -19.100 -2.476 1.00 21.21 C ATOM 768 CG GLU A 51 -19.640 -18.143 -2.484 1.00 31.04 C ATOM 769 CD GLU A 51 -19.121 -17.844 -3.881 1.00 61.44 C ATOM 770 OE1 GLU A 51 -19.709 -16.976 -4.566 1.00 2.31 O ATOM 771 OE2 GLU A 51 -18.112 -18.455 -4.293 1.00 74.23 O ATOM 0 H GLU A 51 -21.639 -17.103 -0.591 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.317 -19.917 -1.169 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.470 -20.106 -2.705 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.517 -18.817 -3.268 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.933 -17.209 -2.005 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.833 -18.568 -1.887 1.00 31.04 H new ATOM 778 N THR A 52 -20.476 -20.695 0.322 1.00 32.54 N ATOM 779 CA THR A 52 -19.586 -21.181 1.372 1.00 63.35 C ATOM 780 C THR A 52 -18.347 -21.820 0.756 1.00 21.15 C ATOM 781 O THR A 52 -18.425 -22.459 -0.298 1.00 10.23 O ATOM 782 CB THR A 52 -20.284 -22.227 2.282 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.845 -23.280 1.486 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.379 -21.592 3.133 1.00 41.04 C ATOM 0 H THR A 52 -20.995 -21.437 -0.148 1.00 32.54 H new ATOM 0 HA THR A 52 -19.307 -20.320 1.980 1.00 63.35 H new ATOM 0 HB THR A 52 -19.527 -22.636 2.952 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.281 -23.935 2.070 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.844 -22.356 3.756 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.944 -20.820 3.768 1.00 41.04 H new ATOM 0 HG23 THR A 52 -22.132 -21.146 2.483 1.00 41.04 H new ATOM 792 N VAL A 53 -17.217 -21.646 1.421 1.00 23.41 N ATOM 793 CA VAL A 53 -15.938 -22.177 0.968 1.00 22.34 C ATOM 794 C VAL A 53 -14.968 -22.307 2.141 1.00 44.25 C ATOM 795 O VAL A 53 -15.224 -21.809 3.254 1.00 74.21 O ATOM 796 CB VAL A 53 -15.287 -21.316 -0.166 1.00 51.30 C ATOM 797 CG1 VAL A 53 -15.661 -21.858 -1.547 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.680 -19.842 -0.064 1.00 31.43 C ATOM 0 H VAL A 53 -17.159 -21.128 2.298 1.00 23.41 H new ATOM 0 HA VAL A 53 -16.143 -23.161 0.547 1.00 22.34 H new ATOM 0 HB VAL A 53 -14.207 -21.386 -0.035 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -15.196 -21.243 -2.317 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -15.309 -22.885 -1.642 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -16.744 -21.833 -1.667 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -15.206 -19.282 -0.870 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.763 -19.748 -0.145 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -15.352 -19.444 0.896 1.00 31.43 H new ATOM 808 N GLY A 54 -13.862 -23.000 1.889 1.00 3.04 N ATOM 809 CA GLY A 54 -12.861 -23.211 2.905 1.00 22.23 C ATOM 810 C GLY A 54 -13.166 -24.423 3.756 1.00 33.01 C ATOM 811 O GLY A 54 -13.771 -25.390 3.289 1.00 72.20 O ATOM 0 H GLY A 54 -13.645 -23.422 0.986 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.886 -23.335 2.434 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.798 -22.328 3.541 1.00 22.23 H new ATOM 815 N GLU A 55 -12.759 -24.353 5.008 1.00 4.43 N ATOM 816 CA GLU A 55 -12.912 -25.448 5.953 1.00 31.03 C ATOM 817 C GLU A 55 -13.487 -24.892 7.255 1.00 24.14 C ATOM 818 O GLU A 55 -13.017 -23.858 7.737 1.00 23.13 O ATOM 819 CB GLU A 55 -11.539 -26.085 6.198 1.00 24.22 C ATOM 820 CG GLU A 55 -11.528 -27.260 7.167 1.00 31.31 C ATOM 821 CD GLU A 55 -10.112 -27.647 7.563 1.00 15.13 C ATOM 822 OE1 GLU A 55 -9.397 -28.251 6.738 1.00 54.04 O ATOM 823 OE2 GLU A 55 -9.688 -27.301 8.685 1.00 72.41 O ATOM 0 H GLU A 55 -12.308 -23.528 5.404 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.588 -26.208 5.561 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -11.137 -26.421 5.242 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -10.863 -25.318 6.576 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -12.098 -27.001 8.059 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -12.024 -28.115 6.708 1.00 31.31 H new ATOM 830 N PRO A 56 -14.519 -25.538 7.831 1.00 15.13 N ATOM 831 CA PRO A 56 -15.182 -25.022 9.031 1.00 1.52 C ATOM 832 C PRO A 56 -14.285 -25.136 10.263 1.00 72.40 C ATOM 833 O PRO A 56 -13.790 -26.220 10.587 1.00 53.12 O ATOM 834 CB PRO A 56 -16.428 -25.909 9.151 1.00 31.21 C ATOM 835 CG PRO A 56 -16.029 -27.197 8.521 1.00 3.01 C ATOM 836 CD PRO A 56 -15.109 -26.823 7.388 1.00 64.45 C ATOM 0 HA PRO A 56 -15.422 -23.961 8.962 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -16.717 -26.049 10.193 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.282 -25.465 8.640 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.525 -27.845 9.238 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -16.900 -27.742 8.156 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -14.343 -27.581 7.226 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.652 -26.713 6.450 1.00 64.45 H new ATOM 844 N ALA A 57 -14.081 -24.013 10.947 1.00 33.55 N ATOM 845 CA ALA A 57 -13.157 -23.953 12.083 1.00 55.44 C ATOM 846 C ALA A 57 -13.513 -22.793 13.006 1.00 31.23 C ATOM 847 O ALA A 57 -14.422 -22.026 12.713 1.00 52.10 O ATOM 848 CB ALA A 57 -11.718 -23.819 11.592 1.00 52.45 C ATOM 0 H ALA A 57 -14.543 -23.129 10.736 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.248 -24.881 12.648 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.044 -23.776 12.448 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.463 -24.679 10.973 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.618 -22.906 11.005 1.00 52.45 H new ATOM 854 N THR A 58 -12.808 -22.679 14.126 1.00 61.34 N ATOM 855 CA THR A 58 -13.033 -21.573 15.046 1.00 41.54 C ATOM 856 C THR A 58 -12.704 -20.246 14.364 1.00 53.23 C ATOM 857 O THR A 58 -11.856 -20.193 13.465 1.00 72.34 O ATOM 858 CB THR A 58 -12.194 -21.721 16.341 1.00 32.00 C ATOM 859 OG1 THR A 58 -12.432 -20.608 17.213 1.00 12.31 O ATOM 860 CG2 THR A 58 -10.703 -21.814 16.037 1.00 4.31 C ATOM 0 H THR A 58 -12.082 -23.334 14.416 1.00 61.34 H new ATOM 0 HA THR A 58 -14.086 -21.589 15.327 1.00 41.54 H new ATOM 0 HB THR A 58 -12.503 -22.646 16.828 1.00 32.00 H new ATOM 0 HG1 THR A 58 -11.899 -20.712 18.029 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.147 -21.917 16.969 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.514 -22.681 15.404 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.380 -20.910 15.520 1.00 4.31 H new ATOM 868 N LYS A 59 -13.377 -19.184 14.801 1.00 20.01 N ATOM 869 CA LYS A 59 -13.209 -17.843 14.234 1.00 44.32 C ATOM 870 C LYS A 59 -11.732 -17.507 14.026 1.00 75.31 C ATOM 871 O LYS A 59 -11.347 -16.977 12.981 1.00 55.41 O ATOM 872 CB LYS A 59 -13.868 -16.810 15.162 1.00 22.43 C ATOM 873 CG LYS A 59 -13.623 -15.350 14.777 1.00 75.31 C ATOM 874 CD LYS A 59 -14.190 -15.005 13.403 1.00 22.03 C ATOM 875 CE LYS A 59 -13.981 -13.531 13.062 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.726 -12.632 13.984 1.00 44.44 N ATOM 0 H LYS A 59 -14.057 -19.227 15.560 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.692 -17.817 13.257 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.943 -16.991 15.178 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.503 -16.969 16.177 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.074 -14.699 15.526 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -12.551 -15.150 14.785 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -13.712 -15.626 12.645 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.255 -15.237 13.380 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -12.918 -13.296 13.108 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -14.304 -13.347 12.037 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.725 -11.665 13.602 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -15.707 -12.966 14.077 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -14.268 -12.636 14.918 1.00 44.44 H new ATOM 890 N GLN A 60 -10.918 -17.845 15.017 1.00 12.52 N ATOM 891 CA GLN A 60 -9.486 -17.556 14.990 1.00 60.11 C ATOM 892 C GLN A 60 -8.808 -18.221 13.790 1.00 73.42 C ATOM 893 O GLN A 60 -7.978 -17.606 13.119 1.00 12.21 O ATOM 894 CB GLN A 60 -8.816 -18.010 16.300 1.00 71.20 C ATOM 895 CG GLN A 60 -9.181 -17.166 17.524 1.00 21.32 C ATOM 896 CD GLN A 60 -10.673 -17.165 17.834 1.00 4.32 C ATOM 897 OE1 GLN A 60 -11.419 -16.320 17.343 1.00 72.30 O ATOM 898 NE2 GLN A 60 -11.115 -18.113 18.649 1.00 42.31 N ATOM 0 H GLN A 60 -11.228 -18.326 15.861 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.367 -16.477 14.891 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -9.091 -19.047 16.494 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -7.734 -17.987 16.167 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -8.637 -17.542 18.391 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -8.850 -16.140 17.361 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -10.465 -18.797 19.036 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -12.105 -18.159 18.888 1.00 42.31 H new ATOM 907 N GLN A 61 -9.170 -19.470 13.514 1.00 11.51 N ATOM 908 CA GLN A 61 -8.573 -20.212 12.403 1.00 25.23 C ATOM 909 C GLN A 61 -9.121 -19.729 11.060 1.00 25.12 C ATOM 910 O GLN A 61 -8.394 -19.669 10.068 1.00 72.45 O ATOM 911 CB GLN A 61 -8.813 -21.720 12.570 1.00 32.13 C ATOM 912 CG GLN A 61 -8.023 -22.345 13.719 1.00 4.10 C ATOM 913 CD GLN A 61 -6.519 -22.264 13.510 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.036 -22.297 12.379 1.00 3.32 O ATOM 915 NE2 GLN A 61 -5.770 -22.156 14.597 1.00 15.31 N ATOM 0 H GLN A 61 -9.871 -19.990 14.041 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.499 -20.027 12.415 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -9.876 -21.893 12.736 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -8.548 -22.226 11.642 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -8.284 -21.841 14.650 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.315 -23.389 13.829 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -6.208 -22.132 15.518 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -4.755 -22.097 14.513 1.00 15.31 H new ATOM 924 N CYS A 62 -10.403 -19.387 11.036 1.00 12.43 N ATOM 925 CA CYS A 62 -11.060 -18.936 9.815 1.00 63.15 C ATOM 926 C CYS A 62 -10.469 -17.609 9.326 1.00 45.14 C ATOM 927 O CYS A 62 -10.187 -17.452 8.134 1.00 24.33 O ATOM 928 CB CYS A 62 -12.564 -18.812 10.055 1.00 43.44 C ATOM 929 SG CYS A 62 -13.326 -20.344 10.633 1.00 5.43 S ATOM 0 H CYS A 62 -11.012 -19.414 11.854 1.00 12.43 H new ATOM 0 HA CYS A 62 -10.888 -19.675 9.032 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -12.744 -18.026 10.788 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.048 -18.501 9.129 1.00 43.44 H new ATOM 0 HG CYS A 62 -12.967 -20.570 11.862 1.00 5.43 H new ATOM 935 N LEU A 63 -10.265 -16.659 10.247 1.00 32.10 N ATOM 936 CA LEU A 63 -9.668 -15.371 9.883 1.00 54.21 C ATOM 937 C LEU A 63 -8.207 -15.573 9.485 1.00 45.12 C ATOM 938 O LEU A 63 -7.741 -15.008 8.497 1.00 0.30 O ATOM 939 CB LEU A 63 -9.809 -14.335 11.025 1.00 51.43 C ATOM 940 CG LEU A 63 -9.219 -14.718 12.399 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.733 -14.372 12.495 1.00 32.23 C ATOM 942 CD2 LEU A 63 -9.994 -14.044 13.528 1.00 43.32 C ATOM 0 H LEU A 63 -10.501 -16.756 11.235 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.209 -14.967 9.027 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.337 -13.408 10.701 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -10.870 -14.122 11.160 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.316 -15.799 12.502 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.356 -14.657 13.477 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.183 -14.912 11.724 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.599 -13.300 12.352 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.561 -14.328 14.487 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -9.939 -12.962 13.411 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.037 -14.360 13.493 1.00 43.32 H new ATOM 954 N GLN A 64 -7.510 -16.414 10.246 1.00 23.35 N ATOM 955 CA GLN A 64 -6.114 -16.746 9.968 1.00 61.05 C ATOM 956 C GLN A 64 -5.980 -17.368 8.579 1.00 42.03 C ATOM 957 O GLN A 64 -5.027 -17.104 7.846 1.00 43.03 O ATOM 958 CB GLN A 64 -5.598 -17.721 11.040 1.00 61.12 C ATOM 959 CG GLN A 64 -4.174 -18.218 10.813 1.00 33.54 C ATOM 960 CD GLN A 64 -3.759 -19.276 11.824 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.200 -18.969 12.879 1.00 25.14 O ATOM 962 NE2 GLN A 64 -4.037 -20.533 11.512 1.00 60.21 N ATOM 0 H GLN A 64 -7.893 -16.882 11.067 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.518 -15.834 9.993 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -5.647 -17.231 12.012 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.267 -18.581 11.082 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.092 -18.629 9.807 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.485 -17.375 10.870 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.501 -20.749 10.629 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -3.787 -21.285 12.154 1.00 60.21 H new ATOM 971 N ARG A 65 -6.967 -18.173 8.218 1.00 40.34 N ATOM 972 CA ARG A 65 -6.928 -18.940 6.982 1.00 13.52 C ATOM 973 C ARG A 65 -6.926 -18.020 5.762 1.00 14.24 C ATOM 974 O ARG A 65 -6.123 -18.199 4.849 1.00 44.41 O ATOM 975 CB ARG A 65 -8.121 -19.905 6.947 1.00 2.22 C ATOM 976 CG ARG A 65 -7.940 -21.093 6.009 1.00 23.32 C ATOM 977 CD ARG A 65 -8.863 -22.243 6.397 1.00 54.45 C ATOM 978 NE ARG A 65 -8.384 -23.537 5.902 1.00 65.22 N ATOM 979 CZ ARG A 65 -8.530 -24.687 6.569 1.00 14.34 C ATOM 980 NH1 ARG A 65 -9.082 -24.689 7.778 1.00 74.43 N ATOM 981 NH2 ARG A 65 -8.114 -25.833 6.042 1.00 73.25 N ATOM 0 H ARG A 65 -7.813 -18.313 8.770 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.003 -19.516 6.950 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.302 -20.277 7.955 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.011 -19.353 6.647 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.147 -20.786 4.984 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -6.903 -21.429 6.038 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -8.952 -22.283 7.483 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -9.861 -22.053 6.002 1.00 54.45 H new ATOM 0 HE ARG A 65 -7.913 -23.562 4.998 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -9.394 -23.813 8.197 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -9.193 -25.566 8.286 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -7.678 -25.842 5.120 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -8.230 -26.704 6.559 1.00 73.25 H new ATOM 995 N ILE A 66 -7.818 -17.031 5.757 1.00 5.32 N ATOM 996 CA ILE A 66 -7.915 -16.098 4.634 1.00 74.32 C ATOM 997 C ILE A 66 -6.756 -15.097 4.630 1.00 34.13 C ATOM 998 O ILE A 66 -6.265 -14.702 3.564 1.00 70.50 O ATOM 999 CB ILE A 66 -9.268 -15.332 4.625 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.542 -14.666 5.986 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.410 -16.275 4.246 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -10.816 -13.847 6.020 1.00 42.21 C ATOM 0 H ILE A 66 -8.480 -16.855 6.512 1.00 5.32 H new ATOM 0 HA ILE A 66 -7.859 -16.704 3.730 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.204 -14.542 3.876 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.597 -15.438 6.753 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.700 -14.022 6.241 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.351 -15.725 4.244 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.228 -16.686 3.253 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.467 -17.087 4.970 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -10.941 -13.409 7.010 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.757 -13.052 5.277 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.668 -14.490 5.797 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.310 -14.701 5.818 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.221 -13.732 5.945 1.00 71.01 C ATOM 1016 C GLU A 67 -3.917 -14.300 5.390 1.00 51.43 C ATOM 1017 O GLU A 67 -3.252 -13.660 4.575 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.045 -13.310 7.409 1.00 61.10 C ATOM 1019 CG GLU A 67 -6.191 -12.458 7.947 1.00 14.42 C ATOM 1020 CD GLU A 67 -6.155 -11.027 7.434 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -6.595 -10.785 6.291 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -5.693 -10.134 8.176 1.00 43.23 O ATOM 0 H GLU A 67 -6.684 -15.034 6.707 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.482 -12.850 5.359 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -4.949 -14.204 8.026 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.113 -12.753 7.507 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.140 -12.915 7.667 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.151 -12.449 9.036 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.581 -15.523 5.797 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.348 -16.185 5.351 1.00 35.25 C ATOM 1031 C GLN A 68 -2.424 -16.586 3.873 1.00 3.20 C ATOM 1032 O GLN A 68 -1.557 -17.305 3.361 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.059 -17.406 6.237 1.00 75.11 C ATOM 1034 CG GLN A 68 -1.909 -17.048 7.712 1.00 72.43 C ATOM 1035 CD GLN A 68 -0.641 -16.264 8.016 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -0.061 -15.613 7.143 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -0.231 -16.274 9.271 1.00 13.54 N ATOM 0 H GLN A 68 -4.146 -16.081 6.438 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.527 -15.475 5.449 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -2.867 -18.129 6.124 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.146 -17.891 5.892 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -2.773 -16.463 8.026 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -1.912 -17.964 8.303 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.734 -16.824 9.968 1.00 13.54 H new ATOM 0 HE22 GLN A 68 0.589 -15.732 9.544 1.00 13.54 H new ATOM 1046 N LEU A 69 -3.475 -16.133 3.199 1.00 70.13 N ATOM 1047 CA LEU A 69 -3.618 -16.285 1.752 1.00 22.31 C ATOM 1048 C LEU A 69 -3.313 -14.961 1.049 1.00 33.43 C ATOM 1049 O LEU A 69 -2.327 -14.834 0.322 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.031 -16.765 1.383 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.394 -18.181 1.861 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -6.833 -18.524 1.488 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.434 -19.213 1.276 1.00 42.22 C ATOM 0 H LEU A 69 -4.256 -15.648 3.641 1.00 70.13 H new ATOM 0 HA LEU A 69 -2.905 -17.039 1.419 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -5.754 -16.063 1.798 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -5.137 -16.728 0.299 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.304 -18.204 2.947 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.069 -19.530 1.835 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -7.510 -17.810 1.956 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -6.949 -18.478 0.405 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -4.710 -20.207 1.628 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -4.489 -19.185 0.188 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.417 -18.985 1.594 1.00 42.22 H new ATOM 1065 N TRP A 70 -4.173 -13.971 1.295 1.00 4.00 N ATOM 1066 CA TRP A 70 -4.077 -12.668 0.633 1.00 33.32 C ATOM 1067 C TRP A 70 -3.072 -11.770 1.353 1.00 14.11 C ATOM 1068 O TRP A 70 -2.125 -11.258 0.748 1.00 5.44 O ATOM 1069 CB TRP A 70 -5.451 -11.984 0.618 1.00 44.12 C ATOM 1070 CG TRP A 70 -6.524 -12.796 -0.048 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -7.199 -13.861 0.481 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.050 -12.603 -1.366 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -8.103 -14.346 -0.431 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -8.034 -13.589 -1.570 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -6.788 -11.691 -2.392 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.749 -13.691 -2.757 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -7.500 -11.794 -3.571 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.473 -12.787 -3.744 1.00 22.44 C ATOM 0 H TRP A 70 -4.949 -14.048 1.952 1.00 4.00 H new ATOM 0 HA TRP A 70 -3.738 -12.829 -0.390 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -5.752 -11.772 1.644 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -5.364 -11.025 0.107 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -7.044 -14.262 1.472 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -8.725 -15.141 -0.284 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -6.043 -10.920 -2.265 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -9.497 -14.458 -2.895 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -7.303 -11.098 -4.373 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -9.016 -12.839 -4.676 1.00 22.44 H new ATOM 1089 N THR A 71 -3.290 -11.597 2.652 1.00 54.12 N ATOM 1090 CA THR A 71 -2.440 -10.770 3.497 1.00 14.01 C ATOM 1091 C THR A 71 -1.089 -11.453 3.741 1.00 15.51 C ATOM 1092 O THR A 71 -0.153 -10.835 4.260 1.00 20.13 O ATOM 1093 CB THR A 71 -3.155 -10.458 4.832 1.00 13.44 C ATOM 1094 OG1 THR A 71 -4.475 -9.971 4.552 1.00 21.02 O ATOM 1095 CG2 THR A 71 -2.402 -9.412 5.652 1.00 55.35 C ATOM 0 H THR A 71 -4.067 -12.030 3.151 1.00 54.12 H new ATOM 0 HA THR A 71 -2.248 -9.828 2.984 1.00 14.01 H new ATOM 0 HB THR A 71 -3.194 -11.378 5.416 1.00 13.44 H new ATOM 0 HG1 THR A 71 -5.102 -10.324 5.217 1.00 21.02 H new ATOM 0 HG21 THR A 71 -2.939 -9.223 6.582 1.00 55.35 H new ATOM 0 HG22 THR A 71 -1.401 -9.779 5.879 1.00 55.35 H new ATOM 0 HG23 THR A 71 -2.328 -8.486 5.081 1.00 55.35 H new ATOM 1103 N ASP A 72 -1.011 -12.735 3.359 1.00 23.54 N ATOM 1104 CA ASP A 72 0.191 -13.561 3.535 1.00 73.31 C ATOM 1105 C ASP A 72 1.465 -12.792 3.199 1.00 64.32 C ATOM 1106 O ASP A 72 2.488 -12.934 3.876 1.00 42.51 O ATOM 1107 CB ASP A 72 0.121 -14.785 2.623 1.00 14.44 C ATOM 1108 CG ASP A 72 1.442 -15.544 2.538 1.00 72.24 C ATOM 1109 OD1 ASP A 72 1.792 -16.255 3.503 1.00 35.04 O ATOM 1110 OD2 ASP A 72 2.142 -15.427 1.504 1.00 33.45 O ATOM 0 H ASP A 72 -1.785 -13.231 2.917 1.00 23.54 H new ATOM 0 HA ASP A 72 0.223 -13.858 4.583 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -0.655 -15.458 2.987 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -0.175 -14.469 1.623 1.00 14.44 H new