USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 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 :FLIP amide:sc= -0.207 X(o=-0.95,f=-0.63) USER MOD Set 1.2: A 64 GLN :FLIP amide:sc= 0.0755 X(o=-1,f=-0.63) USER MOD Set 1.3: A 68 GLN :FLIP amide:sc= -0.497 X(o=-1,f=-0.63) USER MOD Set 2.1: A 58 THR OG1 : rot 140:sc= 0.0311 USER MOD Set 2.2: A 60 GLN : amide:sc= 0 X(o=0.031,f=0.031) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 33 ASN : amide:sc= -0.732 X(o=-0.73,f=-0.48) USER MOD Single : A 36 GLN : amide:sc= -0.853 X(o=-0.85,f=-0.64) 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 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.00229 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -162:sc= -0.0876 (180deg=-0.495) USER MOD Single : A 62 CYS SG : rot -111:sc= -4.03! USER MOD Single : A 71 THR OG1 : rot 138:sc= 0.741 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.922 -23.950 14.372 1.00 21.21 N ATOM 364 CA LEU A 26 -17.804 -23.574 13.512 1.00 15.43 C ATOM 365 C LEU A 26 -18.151 -22.374 12.639 1.00 11.11 C ATOM 366 O LEU A 26 -19.300 -21.928 12.573 1.00 33.23 O ATOM 367 CB LEU A 26 -17.342 -24.739 12.613 1.00 3.44 C ATOM 368 CG LEU A 26 -16.647 -25.925 13.322 1.00 42.43 C ATOM 369 CD1 LEU A 26 -16.137 -25.542 14.712 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.573 -27.132 13.383 1.00 21.13 C ATOM 0 HA LEU A 26 -16.985 -23.308 14.180 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -18.211 -25.123 12.079 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -16.658 -24.341 11.864 1.00 3.44 H new ATOM 0 HG LEU A 26 -15.773 -26.196 12.730 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -15.656 -26.404 15.174 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -15.417 -24.729 14.624 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -16.974 -25.219 15.331 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -17.065 -27.955 13.885 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -18.475 -26.871 13.936 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -17.842 -27.435 12.371 1.00 21.13 H new ATOM 382 N TYR A 27 -17.132 -21.869 11.972 1.00 5.01 N ATOM 383 CA TYR A 27 -17.264 -20.776 11.035 1.00 1.23 C ATOM 384 C TYR A 27 -16.774 -21.250 9.680 1.00 21.45 C ATOM 385 O TYR A 27 -15.883 -22.107 9.602 1.00 35.30 O ATOM 386 CB TYR A 27 -16.434 -19.561 11.482 1.00 52.12 C ATOM 387 CG TYR A 27 -17.049 -18.718 12.588 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.203 -19.210 13.882 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.443 -17.406 12.337 1.00 22.21 C ATOM 390 CE1 TYR A 27 -17.732 -18.420 14.886 1.00 54.23 C ATOM 391 CE2 TYR A 27 -17.977 -16.617 13.335 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.117 -17.126 14.607 1.00 13.21 C ATOM 393 OH TYR A 27 -18.633 -16.333 15.608 1.00 30.44 O ATOM 0 H TYR A 27 -16.177 -22.213 12.069 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.309 -20.471 10.985 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.459 -19.913 11.817 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.262 -18.922 10.616 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -16.905 -20.224 14.104 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.328 -16.999 11.343 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -17.843 -18.815 15.885 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.284 -15.604 13.120 1.00 1.01 H new ATOM 0 HH TYR A 27 -18.853 -15.450 15.245 1.00 30.44 H new ATOM 403 N PHE A 28 -17.363 -20.707 8.632 1.00 71.32 N ATOM 404 CA PHE A 28 -16.935 -20.972 7.269 1.00 10.14 C ATOM 405 C PHE A 28 -16.567 -19.655 6.609 1.00 42.44 C ATOM 406 O PHE A 28 -16.991 -18.590 7.068 1.00 44.14 O ATOM 407 CB PHE A 28 -18.056 -21.671 6.468 1.00 40.34 C ATOM 408 CG PHE A 28 -17.670 -23.032 5.950 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.434 -23.235 5.362 1.00 65.42 C ATOM 410 CD2 PHE A 28 -18.538 -24.109 6.052 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.074 -24.476 4.888 1.00 62.14 C ATOM 412 CE2 PHE A 28 -18.174 -25.356 5.578 1.00 21.32 C ATOM 413 CZ PHE A 28 -16.944 -25.536 4.997 1.00 60.33 C ATOM 0 H PHE A 28 -18.155 -20.067 8.701 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.071 -21.636 7.286 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.937 -21.770 7.102 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.338 -21.038 5.627 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.743 -22.409 5.274 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.508 -23.972 6.506 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -15.106 -24.618 4.430 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -18.857 -26.188 5.665 1.00 21.32 H new ATOM 0 HZ PHE A 28 -16.659 -26.509 4.626 1.00 60.33 H new ATOM 423 N VAL A 29 -15.781 -19.714 5.547 1.00 31.31 N ATOM 424 CA VAL A 29 -15.500 -18.526 4.767 1.00 3.35 C ATOM 425 C VAL A 29 -16.609 -18.389 3.738 1.00 63.31 C ATOM 426 O VAL A 29 -17.052 -19.388 3.191 1.00 22.10 O ATOM 427 CB VAL A 29 -14.118 -18.626 4.078 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.841 -17.412 3.203 1.00 63.55 C ATOM 429 CG2 VAL A 29 -13.018 -18.811 5.119 1.00 71.30 C ATOM 0 H VAL A 29 -15.331 -20.565 5.209 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.466 -17.648 5.412 1.00 3.35 H new ATOM 0 HB VAL A 29 -14.130 -19.500 3.426 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.862 -17.516 2.735 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.606 -17.338 2.430 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.856 -16.511 3.816 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -12.052 -18.880 4.619 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -13.015 -17.960 5.800 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.201 -19.726 5.683 1.00 71.30 H new ATOM 439 N VAL A 30 -17.103 -17.187 3.506 1.00 64.44 N ATOM 440 CA VAL A 30 -18.211 -17.001 2.578 1.00 74.31 C ATOM 441 C VAL A 30 -18.001 -15.780 1.709 1.00 41.10 C ATOM 442 O VAL A 30 -17.198 -14.890 2.035 1.00 44.12 O ATOM 443 CB VAL A 30 -19.570 -16.874 3.310 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.873 -18.136 4.114 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.594 -15.632 4.198 1.00 64.13 C ATOM 0 H VAL A 30 -16.761 -16.330 3.941 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.236 -17.892 1.951 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.353 -16.762 2.560 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.832 -18.024 4.619 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.915 -18.994 3.443 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -19.089 -18.293 4.855 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.558 -15.564 4.702 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.800 -15.701 4.942 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.441 -14.744 3.585 1.00 64.13 H new ATOM 455 N ARG A 31 -18.722 -15.759 0.596 1.00 74.21 N ATOM 456 CA ARG A 31 -18.708 -14.614 -0.316 1.00 61.34 C ATOM 457 C ARG A 31 -19.824 -14.745 -1.343 1.00 65.32 C ATOM 458 O ARG A 31 -20.461 -15.794 -1.433 1.00 35.24 O ATOM 459 CB ARG A 31 -17.352 -14.524 -1.034 1.00 41.42 C ATOM 460 CG ARG A 31 -17.034 -15.745 -1.887 1.00 24.13 C ATOM 461 CD ARG A 31 -15.689 -15.625 -2.592 1.00 34.43 C ATOM 462 NE ARG A 31 -15.403 -16.803 -3.409 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.258 -17.021 -4.055 1.00 70.33 C ATOM 464 NH1 ARG A 31 -13.262 -16.134 -4.006 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.114 -18.133 -4.759 1.00 53.34 N ATOM 0 H ARG A 31 -19.328 -16.524 0.299 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.865 -13.706 0.266 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.343 -13.636 -1.667 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.565 -14.394 -0.292 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -17.033 -16.635 -1.257 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.820 -15.881 -2.630 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.686 -14.735 -3.222 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -14.900 -15.495 -1.852 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.134 -17.510 -3.491 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.371 -15.274 -3.468 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.392 -16.316 -4.506 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -14.875 -18.811 -4.802 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -13.242 -18.311 -5.258 1.00 53.34 H new ATOM 479 N ASN A 32 -20.075 -13.678 -2.095 1.00 2.23 N ATOM 480 CA ASN A 32 -20.970 -13.760 -3.246 1.00 31.43 C ATOM 481 C ASN A 32 -20.616 -12.679 -4.259 1.00 1.13 C ATOM 482 O ASN A 32 -20.335 -11.547 -3.879 1.00 32.34 O ATOM 483 CB ASN A 32 -22.432 -13.582 -2.793 1.00 44.45 C ATOM 484 CG ASN A 32 -22.795 -12.131 -2.492 1.00 22.14 C ATOM 485 OD1 ASN A 32 -23.371 -11.434 -3.330 1.00 21.30 O ATOM 486 ND2 ASN A 32 -22.427 -11.651 -1.313 1.00 21.21 N ATOM 0 H ASN A 32 -19.676 -12.754 -1.931 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.855 -14.740 -3.710 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -23.095 -13.962 -3.570 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.606 -14.186 -1.902 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -22.619 -10.678 -1.076 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -21.952 -12.255 -0.642 1.00 21.21 H new ATOM 493 N ASN A 33 -20.662 -13.042 -5.545 1.00 42.50 N ATOM 494 CA ASN A 33 -20.486 -12.108 -6.678 1.00 1.24 C ATOM 495 C ASN A 33 -19.302 -11.117 -6.507 1.00 14.24 C ATOM 496 O ASN A 33 -19.095 -10.239 -7.345 1.00 32.20 O ATOM 497 CB ASN A 33 -21.812 -11.353 -6.905 1.00 73.12 C ATOM 498 CG ASN A 33 -21.785 -10.392 -8.089 1.00 2.33 C ATOM 499 OD1 ASN A 33 -21.985 -10.793 -9.236 1.00 42.53 O ATOM 500 ND2 ASN A 33 -21.575 -9.114 -7.812 1.00 65.15 N ATOM 0 H ASN A 33 -20.824 -14.005 -5.839 1.00 42.50 H new ATOM 0 HA ASN A 33 -20.226 -12.703 -7.553 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.610 -12.080 -7.058 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -22.059 -10.794 -6.002 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -21.575 -8.423 -8.562 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -21.413 -8.821 -6.849 1.00 65.15 H new ATOM 507 N GLU A 34 -18.501 -11.277 -5.453 1.00 12.12 N ATOM 508 CA GLU A 34 -17.479 -10.287 -5.095 1.00 15.25 C ATOM 509 C GLU A 34 -16.061 -10.826 -5.292 1.00 55.43 C ATOM 510 O GLU A 34 -15.144 -10.079 -5.624 1.00 11.43 O ATOM 511 CB GLU A 34 -17.680 -9.871 -3.630 1.00 31.40 C ATOM 512 CG GLU A 34 -17.499 -11.022 -2.643 1.00 45.21 C ATOM 513 CD GLU A 34 -17.896 -10.657 -1.223 1.00 55.45 C ATOM 514 OE1 GLU A 34 -17.186 -9.846 -0.596 1.00 70.25 O ATOM 515 OE2 GLU A 34 -18.925 -11.178 -0.737 1.00 52.32 O ATOM 0 H GLU A 34 -18.539 -12.084 -4.830 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.592 -9.427 -5.755 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.974 -9.078 -3.385 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.681 -9.455 -3.512 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -18.095 -11.873 -2.973 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.456 -11.340 -2.652 1.00 45.21 H new ATOM 522 N GLY A 35 -15.893 -12.128 -5.084 1.00 13.30 N ATOM 523 CA GLY A 35 -14.576 -12.745 -5.140 1.00 3.53 C ATOM 524 C GLY A 35 -13.774 -12.552 -3.855 1.00 21.20 C ATOM 525 O GLY A 35 -12.878 -13.348 -3.557 1.00 11.05 O ATOM 0 H GLY A 35 -16.654 -12.775 -4.875 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.688 -13.811 -5.336 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -14.019 -12.324 -5.977 1.00 3.53 H new ATOM 529 N GLN A 36 -14.122 -11.521 -3.080 1.00 72.42 N ATOM 530 CA GLN A 36 -13.482 -11.242 -1.789 1.00 74.31 C ATOM 531 C GLN A 36 -13.874 -12.301 -0.761 1.00 21.04 C ATOM 532 O GLN A 36 -14.701 -13.167 -1.046 1.00 51.11 O ATOM 533 CB GLN A 36 -13.863 -9.842 -1.278 1.00 41.20 C ATOM 534 CG GLN A 36 -13.123 -8.695 -1.966 1.00 14.33 C ATOM 535 CD GLN A 36 -13.295 -8.689 -3.476 1.00 24.11 C ATOM 536 OE1 GLN A 36 -12.497 -9.277 -4.207 1.00 61.54 O ATOM 537 NE2 GLN A 36 -14.335 -8.027 -3.951 1.00 51.11 N ATOM 0 H GLN A 36 -14.855 -10.856 -3.328 1.00 72.42 H new ATOM 0 HA GLN A 36 -12.402 -11.272 -1.933 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -14.935 -9.699 -1.413 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -13.667 -9.794 -0.207 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -13.480 -7.747 -1.563 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -12.061 -8.762 -1.728 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -14.973 -7.553 -3.312 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -14.500 -7.990 -4.957 1.00 51.11 H new ATOM 546 N TYR A 37 -13.270 -12.244 0.425 1.00 44.03 N ATOM 547 CA TYR A 37 -13.509 -13.257 1.450 1.00 31.33 C ATOM 548 C TYR A 37 -14.031 -12.663 2.747 1.00 72.14 C ATOM 549 O TYR A 37 -13.499 -11.671 3.252 1.00 73.10 O ATOM 550 CB TYR A 37 -12.228 -14.055 1.728 1.00 65.43 C ATOM 551 CG TYR A 37 -11.952 -15.093 0.671 1.00 23.52 C ATOM 552 CD1 TYR A 37 -12.953 -15.977 0.314 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.722 -15.186 0.027 1.00 24.31 C ATOM 554 CE1 TYR A 37 -12.744 -16.938 -0.656 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.503 -16.144 -0.947 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.517 -17.017 -1.285 1.00 11.32 C ATOM 557 OH TYR A 37 -11.305 -17.969 -2.258 1.00 0.35 O ATOM 0 H TYR A 37 -12.615 -11.511 0.698 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.279 -13.921 1.058 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.383 -13.369 1.788 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.312 -14.543 2.699 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -13.915 -15.915 0.802 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -9.929 -14.502 0.291 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.535 -17.624 -0.921 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.544 -16.208 -1.440 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.390 -17.889 -2.600 1.00 0.35 H new ATOM 567 N SER A 38 -15.078 -13.285 3.277 1.00 71.15 N ATOM 568 CA SER A 38 -15.554 -12.996 4.615 1.00 73.51 C ATOM 569 C SER A 38 -15.793 -14.302 5.370 1.00 12.10 C ATOM 570 O SER A 38 -15.537 -15.377 4.833 1.00 11.10 O ATOM 571 CB SER A 38 -16.830 -12.146 4.568 1.00 52.44 C ATOM 572 OG SER A 38 -16.579 -10.880 3.982 1.00 71.45 O ATOM 0 H SER A 38 -15.616 -14.001 2.789 1.00 71.15 H new ATOM 0 HA SER A 38 -14.795 -12.420 5.144 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.598 -12.668 3.997 1.00 52.44 H new ATOM 0 HB3 SER A 38 -17.219 -12.012 5.577 1.00 52.44 H new ATOM 0 HG SER A 38 -17.408 -10.358 3.962 1.00 71.45 H new ATOM 578 N VAL A 39 -16.251 -14.217 6.618 1.00 63.03 N ATOM 579 CA VAL A 39 -16.569 -15.413 7.397 1.00 5.30 C ATOM 580 C VAL A 39 -18.021 -15.388 7.865 1.00 14.12 C ATOM 581 O VAL A 39 -18.647 -14.327 7.941 1.00 3.12 O ATOM 582 CB VAL A 39 -15.620 -15.603 8.611 1.00 35.10 C ATOM 583 CG1 VAL A 39 -14.194 -15.891 8.135 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.653 -14.388 9.538 1.00 24.42 C ATOM 0 H VAL A 39 -16.410 -13.337 7.110 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.422 -16.264 6.732 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.972 -16.461 9.184 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.542 -16.022 8.998 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.188 -16.801 7.534 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.836 -15.056 7.533 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.978 -14.553 10.378 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -15.338 -13.502 8.987 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.667 -14.242 9.911 1.00 24.42 H new ATOM 594 N TRP A 40 -18.538 -16.568 8.173 1.00 31.10 N ATOM 595 CA TRP A 40 -19.944 -16.757 8.504 1.00 74.31 C ATOM 596 C TRP A 40 -20.082 -17.877 9.528 1.00 25.31 C ATOM 597 O TRP A 40 -19.415 -18.907 9.425 1.00 1.51 O ATOM 598 CB TRP A 40 -20.705 -17.082 7.212 1.00 25.04 C ATOM 599 CG TRP A 40 -22.104 -17.598 7.383 1.00 64.03 C ATOM 600 CD1 TRP A 40 -23.231 -16.872 7.645 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.524 -18.958 7.251 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.326 -17.705 7.694 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.914 -18.989 7.454 1.00 73.33 C ATOM 604 CE3 TRP A 40 -21.856 -20.155 6.983 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -24.648 -20.167 7.393 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -22.586 -21.327 6.924 1.00 51.14 C ATOM 607 CH2 TRP A 40 -23.970 -21.325 7.126 1.00 71.21 C ATOM 0 H TRP A 40 -17.990 -17.428 8.201 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.363 -15.852 8.944 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.744 -16.181 6.601 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.132 -17.822 6.653 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -23.259 -15.802 7.792 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.286 -17.414 7.879 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -20.788 -20.165 6.825 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -25.716 -20.169 7.551 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -22.080 -22.259 6.719 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -24.514 -22.256 7.070 1.00 71.21 H new ATOM 618 N MET A 41 -20.934 -17.660 10.523 1.00 15.53 N ATOM 619 CA MET A 41 -21.117 -18.618 11.610 1.00 1.22 C ATOM 620 C MET A 41 -22.096 -19.714 11.191 1.00 72.33 C ATOM 621 O MET A 41 -23.242 -19.426 10.841 1.00 71.32 O ATOM 622 CB MET A 41 -21.630 -17.891 12.861 1.00 42.31 C ATOM 623 CG MET A 41 -21.727 -18.770 14.101 1.00 31.15 C ATOM 624 SD MET A 41 -22.306 -17.852 15.543 1.00 32.11 S ATOM 625 CE MET A 41 -22.088 -19.069 16.840 1.00 73.30 C ATOM 0 H MET A 41 -21.513 -16.824 10.601 1.00 15.53 H new ATOM 0 HA MET A 41 -20.158 -19.083 11.840 1.00 1.22 H new ATOM 0 HB2 MET A 41 -20.969 -17.052 13.076 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.614 -17.475 12.647 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.406 -19.600 13.904 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.749 -19.202 14.316 1.00 31.15 H new ATOM 0 HE1 MET A 41 -22.404 -18.646 17.793 1.00 73.30 H new ATOM 0 HE2 MET A 41 -22.689 -19.950 16.617 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.037 -19.353 16.900 1.00 73.30 H new ATOM 635 N ASP A 42 -21.638 -20.963 11.227 1.00 51.30 N ATOM 636 CA ASP A 42 -22.469 -22.103 10.847 1.00 11.42 C ATOM 637 C ASP A 42 -23.562 -22.331 11.892 1.00 34.45 C ATOM 638 O ASP A 42 -23.500 -21.783 12.995 1.00 34.15 O ATOM 639 CB ASP A 42 -21.608 -23.368 10.665 1.00 70.44 C ATOM 640 CG ASP A 42 -22.425 -24.582 10.235 1.00 62.11 C ATOM 641 OD1 ASP A 42 -23.237 -24.459 9.293 1.00 14.52 O ATOM 642 OD2 ASP A 42 -22.263 -25.666 10.833 1.00 62.33 O ATOM 0 H ASP A 42 -20.692 -21.212 11.517 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.947 -21.884 9.892 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -20.836 -23.173 9.920 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -21.098 -23.592 11.602 1.00 70.44 H new ATOM 647 N GLY A 43 -24.562 -23.129 11.535 1.00 43.50 N ATOM 648 CA GLY A 43 -25.719 -23.336 12.392 1.00 3.14 C ATOM 649 C GLY A 43 -26.954 -22.691 11.798 1.00 31.24 C ATOM 650 O GLY A 43 -28.061 -22.829 12.318 1.00 3.04 O ATOM 0 H GLY A 43 -24.593 -23.644 10.655 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.891 -24.404 12.526 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.525 -22.918 13.380 1.00 3.14 H new ATOM 654 N ARG A 44 -26.744 -21.988 10.692 1.00 4.12 N ATOM 655 CA ARG A 44 -27.810 -21.314 9.957 1.00 32.44 C ATOM 656 C ARG A 44 -27.701 -21.646 8.470 1.00 64.22 C ATOM 657 O ARG A 44 -26.736 -22.288 8.043 1.00 52.23 O ATOM 658 CB ARG A 44 -27.730 -19.789 10.181 1.00 0.23 C ATOM 659 CG ARG A 44 -26.305 -19.254 10.307 1.00 25.34 C ATOM 660 CD ARG A 44 -26.270 -17.736 10.444 1.00 30.41 C ATOM 661 NE ARG A 44 -27.094 -17.262 11.556 1.00 65.32 N ATOM 662 CZ ARG A 44 -27.128 -15.996 11.986 1.00 41.11 C ATOM 663 NH1 ARG A 44 -26.303 -15.087 11.477 1.00 33.33 N ATOM 664 NH2 ARG A 44 -27.977 -15.646 12.942 1.00 23.54 N ATOM 0 H ARG A 44 -25.821 -21.868 10.275 1.00 4.12 H new ATOM 0 HA ARG A 44 -28.775 -21.663 10.324 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -28.225 -19.284 9.352 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -28.284 -19.535 11.085 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -25.824 -19.707 11.174 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -25.728 -19.552 9.431 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -25.241 -17.410 10.592 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -26.618 -17.281 9.517 1.00 30.41 H new ATOM 0 HE ARG A 44 -27.682 -17.943 12.036 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -25.636 -15.352 10.752 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -26.336 -14.124 11.811 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -28.603 -16.342 13.348 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -28.005 -14.681 13.271 1.00 23.54 H new ATOM 678 N SER A 45 -28.693 -21.229 7.693 1.00 20.53 N ATOM 679 CA SER A 45 -28.674 -21.395 6.243 1.00 5.15 C ATOM 680 C SER A 45 -28.297 -20.080 5.573 1.00 72.32 C ATOM 681 O SER A 45 -28.661 -19.002 6.050 1.00 4.10 O ATOM 682 CB SER A 45 -30.040 -21.896 5.754 1.00 43.33 C ATOM 683 OG SER A 45 -31.100 -21.181 6.371 1.00 24.12 O ATOM 0 H SER A 45 -29.531 -20.768 8.047 1.00 20.53 H new ATOM 0 HA SER A 45 -27.924 -22.139 5.974 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.105 -21.785 4.672 1.00 43.33 H new ATOM 0 HB3 SER A 45 -30.140 -22.959 5.972 1.00 43.33 H new ATOM 0 HG SER A 45 -31.958 -21.519 6.040 1.00 24.12 H new ATOM 689 N LEU A 46 -27.544 -20.169 4.485 1.00 30.11 N ATOM 690 CA LEU A 46 -27.061 -18.983 3.796 1.00 41.30 C ATOM 691 C LEU A 46 -28.055 -18.504 2.740 1.00 52.25 C ATOM 692 O LEU A 46 -28.577 -19.302 1.960 1.00 65.25 O ATOM 693 CB LEU A 46 -25.697 -19.248 3.145 1.00 31.30 C ATOM 694 CG LEU A 46 -24.477 -18.814 3.969 1.00 40.51 C ATOM 695 CD1 LEU A 46 -23.184 -19.183 3.254 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.520 -17.312 4.254 1.00 11.43 C ATOM 0 H LEU A 46 -27.255 -21.051 4.062 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.951 -18.197 4.544 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.613 -20.315 2.939 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.666 -18.734 2.184 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.507 -19.344 4.921 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.332 -18.866 3.856 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.144 -20.263 3.109 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -23.149 -18.685 2.285 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.646 -17.028 4.839 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.521 -16.763 3.312 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.424 -17.074 4.814 1.00 11.43 H new ATOM 708 N PRO A 47 -28.331 -17.187 2.731 1.00 40.22 N ATOM 709 CA PRO A 47 -29.121 -16.539 1.684 1.00 35.22 C ATOM 710 C PRO A 47 -28.690 -16.971 0.276 1.00 3.22 C ATOM 711 O PRO A 47 -27.490 -16.964 -0.058 1.00 43.43 O ATOM 712 CB PRO A 47 -28.833 -15.047 1.895 1.00 55.23 C ATOM 713 CG PRO A 47 -28.494 -14.915 3.344 1.00 33.22 C ATOM 714 CD PRO A 47 -27.912 -16.239 3.779 1.00 72.34 C ATOM 0 HA PRO A 47 -30.177 -16.799 1.751 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -28.009 -14.712 1.266 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -29.699 -14.438 1.636 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.779 -14.108 3.502 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -29.382 -14.672 3.928 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.826 -16.189 3.858 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -28.289 -16.536 4.757 1.00 72.34 H new ATOM 722 N ALA A 48 -29.672 -17.354 -0.537 1.00 24.10 N ATOM 723 CA ALA A 48 -29.427 -17.762 -1.913 1.00 45.31 C ATOM 724 C ALA A 48 -28.574 -16.722 -2.635 1.00 10.30 C ATOM 725 O ALA A 48 -28.913 -15.535 -2.655 1.00 50.42 O ATOM 726 CB ALA A 48 -30.748 -17.969 -2.643 1.00 71.43 C ATOM 0 H ALA A 48 -30.653 -17.389 -0.260 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.882 -18.706 -1.905 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.552 -18.274 -3.671 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.325 -18.744 -2.138 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.314 -17.037 -2.643 1.00 71.43 H new ATOM 732 N GLY A 49 -27.477 -17.168 -3.224 1.00 61.20 N ATOM 733 CA GLY A 49 -26.549 -16.262 -3.868 1.00 60.31 C ATOM 734 C GLY A 49 -25.197 -16.257 -3.190 1.00 71.01 C ATOM 735 O GLY A 49 -24.185 -15.950 -3.821 1.00 13.20 O ATOM 0 H GLY A 49 -27.210 -18.151 -3.268 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -26.429 -16.548 -4.913 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.962 -15.253 -3.859 1.00 60.31 H new ATOM 739 N TRP A 50 -25.169 -16.600 -1.900 1.00 52.24 N ATOM 740 CA TRP A 50 -23.903 -16.693 -1.170 1.00 31.12 C ATOM 741 C TRP A 50 -23.250 -18.054 -1.390 1.00 32.34 C ATOM 742 O TRP A 50 -23.919 -19.020 -1.769 1.00 34.24 O ATOM 743 CB TRP A 50 -24.124 -16.444 0.327 1.00 51.44 C ATOM 744 CG TRP A 50 -24.442 -15.013 0.649 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.644 -14.388 0.494 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.543 -14.027 1.172 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.549 -13.078 0.893 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.272 -12.831 1.313 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.193 -14.040 1.539 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.698 -11.662 1.803 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.625 -12.878 2.026 1.00 43.03 C ATOM 752 CH2 TRP A 50 -22.377 -11.702 2.156 1.00 53.43 C ATOM 0 H TRP A 50 -25.997 -16.815 -1.345 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.233 -15.924 -1.555 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.938 -17.078 0.678 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.230 -16.742 0.874 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.540 -14.855 0.113 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -26.309 -12.398 0.878 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.606 -14.941 1.444 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -24.275 -10.755 1.901 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -20.583 -12.876 2.311 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -21.905 -10.811 2.542 1.00 53.43 H new ATOM 763 N GLU A 51 -21.940 -18.122 -1.170 1.00 31.52 N ATOM 764 CA GLU A 51 -21.198 -19.373 -1.285 1.00 65.54 C ATOM 765 C GLU A 51 -20.249 -19.528 -0.103 1.00 44.41 C ATOM 766 O GLU A 51 -19.805 -18.523 0.492 1.00 23.22 O ATOM 767 CB GLU A 51 -20.395 -19.431 -2.592 1.00 21.21 C ATOM 768 CG GLU A 51 -19.219 -18.465 -2.619 1.00 31.04 C ATOM 769 CD GLU A 51 -18.382 -18.560 -3.882 1.00 61.44 C ATOM 770 OE1 GLU A 51 -18.857 -18.129 -4.951 1.00 2.31 O ATOM 771 OE2 GLU A 51 -17.237 -19.051 -3.810 1.00 74.23 O ATOM 0 H GLU A 51 -21.367 -17.319 -0.909 1.00 31.52 H new ATOM 0 HA GLU A 51 -21.922 -20.188 -1.289 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.026 -20.446 -2.739 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.058 -19.209 -3.428 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.594 -17.447 -2.518 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.582 -18.657 -1.756 1.00 31.04 H new ATOM 778 N THR A 52 -19.937 -20.788 0.198 1.00 32.54 N ATOM 779 CA THR A 52 -19.057 -21.159 1.301 1.00 63.35 C ATOM 780 C THR A 52 -17.711 -21.641 0.764 1.00 21.15 C ATOM 781 O THR A 52 -17.631 -22.166 -0.347 1.00 10.23 O ATOM 782 CB THR A 52 -19.687 -22.272 2.168 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.139 -23.348 1.327 1.00 14.24 O ATOM 784 CG2 THR A 52 -20.855 -21.741 2.995 1.00 41.04 C ATOM 0 H THR A 52 -20.294 -21.588 -0.325 1.00 32.54 H new ATOM 0 HA THR A 52 -18.910 -20.274 1.920 1.00 63.35 H new ATOM 0 HB THR A 52 -18.923 -22.636 2.855 1.00 43.32 H new ATOM 0 HG1 THR A 52 -20.536 -24.052 1.881 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.275 -22.550 3.593 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.503 -20.947 3.654 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.622 -21.346 2.329 1.00 41.04 H new ATOM 792 N VAL A 53 -16.674 -21.485 1.576 1.00 23.41 N ATOM 793 CA VAL A 53 -15.294 -21.750 1.184 1.00 22.34 C ATOM 794 C VAL A 53 -14.395 -21.772 2.418 1.00 44.25 C ATOM 795 O VAL A 53 -14.845 -21.504 3.544 1.00 74.21 O ATOM 796 CB VAL A 53 -14.740 -20.678 0.188 1.00 51.30 C ATOM 797 CG1 VAL A 53 -15.042 -21.048 -1.264 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.300 -19.292 0.509 1.00 31.43 C ATOM 0 H VAL A 53 -16.768 -21.166 2.540 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.290 -22.718 0.684 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.657 -20.654 0.310 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.642 -20.280 -1.926 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.579 -22.007 -1.499 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -16.120 -21.122 -1.404 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.899 -18.565 -0.198 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.387 -19.312 0.432 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -15.013 -19.009 1.522 1.00 31.43 H new ATOM 808 N GLY A 54 -13.126 -22.089 2.199 1.00 3.04 N ATOM 809 CA GLY A 54 -12.146 -22.036 3.262 1.00 22.23 C ATOM 810 C GLY A 54 -12.084 -23.310 4.077 1.00 33.01 C ATOM 811 O GLY A 54 -11.650 -24.336 3.583 1.00 72.20 O ATOM 0 H GLY A 54 -12.757 -22.384 1.295 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.164 -21.838 2.833 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.380 -21.201 3.922 1.00 22.23 H new ATOM 815 N GLU A 55 -12.442 -23.195 5.344 1.00 4.43 N ATOM 816 CA GLU A 55 -12.440 -24.295 6.301 1.00 31.03 C ATOM 817 C GLU A 55 -13.578 -24.077 7.296 1.00 24.14 C ATOM 818 O GLU A 55 -13.775 -22.941 7.735 1.00 23.13 O ATOM 819 CB GLU A 55 -11.108 -24.323 7.062 1.00 24.22 C ATOM 820 CG GLU A 55 -10.908 -25.553 7.935 1.00 31.31 C ATOM 821 CD GLU A 55 -10.661 -26.806 7.119 1.00 15.13 C ATOM 822 OE1 GLU A 55 -9.722 -26.794 6.294 1.00 72.41 O ATOM 823 OE2 GLU A 55 -11.387 -27.804 7.303 1.00 54.04 O ATOM 0 H GLU A 55 -12.751 -22.311 5.749 1.00 4.43 H new ATOM 0 HA GLU A 55 -12.571 -25.240 5.773 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -10.291 -24.267 6.342 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -11.043 -23.433 7.688 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -10.064 -25.387 8.605 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -11.788 -25.698 8.561 1.00 31.31 H new ATOM 830 N PRO A 56 -14.355 -25.105 7.665 1.00 15.13 N ATOM 831 CA PRO A 56 -15.243 -24.998 8.805 1.00 1.52 C ATOM 832 C PRO A 56 -14.487 -25.282 10.089 1.00 72.40 C ATOM 833 O PRO A 56 -14.113 -26.425 10.376 1.00 53.12 O ATOM 834 CB PRO A 56 -16.305 -26.043 8.540 1.00 31.21 C ATOM 835 CG PRO A 56 -15.615 -27.098 7.730 1.00 3.01 C ATOM 836 CD PRO A 56 -14.470 -26.419 7.004 1.00 64.45 C ATOM 0 HA PRO A 56 -15.671 -24.003 8.926 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -16.697 -26.453 9.471 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.150 -25.619 7.998 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.245 -27.897 8.372 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -16.306 -27.553 7.021 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -13.547 -26.992 7.092 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -14.680 -26.313 5.940 1.00 64.45 H new ATOM 844 N ALA A 57 -14.252 -24.235 10.848 1.00 33.55 N ATOM 845 CA ALA A 57 -13.402 -24.337 12.030 1.00 55.44 C ATOM 846 C ALA A 57 -13.664 -23.194 12.997 1.00 31.23 C ATOM 847 O ALA A 57 -14.577 -22.396 12.797 1.00 52.10 O ATOM 848 CB ALA A 57 -11.930 -24.366 11.618 1.00 52.45 C ATOM 0 H ALA A 57 -14.632 -23.304 10.676 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.643 -25.268 12.544 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.305 -24.442 12.508 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.750 -25.226 10.973 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.685 -23.451 11.079 1.00 52.45 H new ATOM 854 N THR A 58 -12.870 -23.151 14.057 1.00 61.34 N ATOM 855 CA THR A 58 -12.938 -22.077 15.039 1.00 41.54 C ATOM 856 C THR A 58 -12.763 -20.710 14.379 1.00 53.23 C ATOM 857 O THR A 58 -12.083 -20.580 13.352 1.00 72.34 O ATOM 858 CB THR A 58 -11.858 -22.259 16.143 1.00 32.00 C ATOM 859 OG1 THR A 58 -11.696 -21.051 16.908 1.00 12.31 O ATOM 860 CG2 THR A 58 -10.511 -22.652 15.547 1.00 4.31 C ATOM 0 H THR A 58 -12.162 -23.857 14.261 1.00 61.34 H new ATOM 0 HA THR A 58 -13.926 -22.124 15.496 1.00 41.54 H new ATOM 0 HB THR A 58 -12.204 -23.060 16.796 1.00 32.00 H new ATOM 0 HG1 THR A 58 -11.584 -21.276 17.855 1.00 12.31 H new ATOM 0 HG21 THR A 58 -9.780 -22.771 16.347 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.613 -23.593 15.006 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.176 -21.874 14.861 1.00 4.31 H new ATOM 868 N LYS A 59 -13.372 -19.699 14.997 1.00 20.01 N ATOM 869 CA LYS A 59 -13.246 -18.311 14.567 1.00 44.32 C ATOM 870 C LYS A 59 -11.784 -17.976 14.283 1.00 75.31 C ATOM 871 O LYS A 59 -11.461 -17.318 13.294 1.00 55.41 O ATOM 872 CB LYS A 59 -13.793 -17.388 15.668 1.00 22.43 C ATOM 873 CG LYS A 59 -13.626 -15.895 15.400 1.00 75.31 C ATOM 874 CD LYS A 59 -14.416 -15.435 14.181 1.00 22.03 C ATOM 875 CE LYS A 59 -14.397 -13.914 14.041 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.978 -13.237 15.234 1.00 44.44 N ATOM 0 H LYS A 59 -13.970 -19.823 15.814 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.818 -18.165 13.651 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.853 -17.601 15.806 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.294 -17.631 16.606 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -13.952 -15.332 16.275 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -12.570 -15.671 15.252 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -13.998 -15.889 13.283 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.446 -15.781 14.263 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -13.371 -13.576 13.896 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -14.957 -13.625 13.151 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -15.228 -12.258 14.990 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -15.831 -13.746 15.541 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -14.281 -13.234 16.005 1.00 44.44 H new ATOM 890 N GLN A 60 -10.910 -18.477 15.154 1.00 12.52 N ATOM 891 CA GLN A 60 -9.473 -18.227 15.062 1.00 60.11 C ATOM 892 C GLN A 60 -8.901 -18.735 13.736 1.00 73.42 C ATOM 893 O GLN A 60 -8.087 -18.062 13.107 1.00 12.21 O ATOM 894 CB GLN A 60 -8.743 -18.895 16.236 1.00 71.20 C ATOM 895 CG GLN A 60 -9.231 -18.443 17.610 1.00 21.32 C ATOM 896 CD GLN A 60 -8.481 -19.115 18.747 1.00 4.32 C ATOM 897 OE1 GLN A 60 -7.462 -18.612 19.217 1.00 72.30 O ATOM 898 NE2 GLN A 60 -8.981 -20.256 19.194 1.00 42.31 N ATOM 0 H GLN A 60 -11.178 -19.067 15.942 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.319 -17.149 15.106 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -8.862 -19.976 16.157 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -7.677 -18.685 16.154 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -9.118 -17.362 17.694 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -10.295 -18.660 17.703 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -9.829 -20.640 18.776 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -8.518 -20.752 19.956 1.00 42.31 H new ATOM 907 N GLN A 61 -9.332 -19.923 13.317 1.00 11.51 N ATOM 908 CA GLN A 61 -8.854 -20.519 12.069 1.00 25.23 C ATOM 909 C GLN A 61 -9.428 -19.784 10.867 1.00 25.12 C ATOM 910 O GLN A 61 -8.701 -19.422 9.941 1.00 72.45 O ATOM 911 CB GLN A 61 -9.235 -22.005 11.986 1.00 32.13 C ATOM 912 CG GLN A 61 -8.303 -22.942 12.743 1.00 4.10 C ATOM 913 CD GLN A 61 -6.866 -22.853 12.256 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.047 -22.077 12.945 1.00 3.32 O flip ATOM 915 NE2 GLN A 61 -6.486 -23.502 11.285 1.00 15.31 N flip ATOM 0 H GLN A 61 -10.011 -20.492 13.822 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.768 -20.431 12.059 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.246 -22.129 12.373 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -9.256 -22.303 10.938 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -8.338 -22.703 13.806 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.657 -23.967 12.634 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -7.145 -24.091 10.776 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -5.512 -23.452 10.988 1.00 15.31 H new ATOM 924 N CYS A 62 -10.735 -19.563 10.897 1.00 12.43 N ATOM 925 CA CYS A 62 -11.440 -18.966 9.772 1.00 63.15 C ATOM 926 C CYS A 62 -10.904 -17.569 9.449 1.00 45.14 C ATOM 927 O CYS A 62 -10.645 -17.260 8.284 1.00 24.33 O ATOM 928 CB CYS A 62 -12.942 -18.935 10.062 1.00 43.44 C ATOM 929 SG CYS A 62 -13.620 -20.564 10.462 1.00 5.43 S ATOM 0 H CYS A 62 -11.331 -19.790 11.693 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.267 -19.581 8.889 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.132 -18.255 10.892 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.465 -18.533 9.195 1.00 43.44 H new ATOM 0 HG CYS A 62 -14.407 -20.954 9.504 1.00 5.43 H new ATOM 935 N LEU A 63 -10.725 -16.727 10.474 1.00 32.10 N ATOM 936 CA LEU A 63 -10.201 -15.378 10.252 1.00 54.21 C ATOM 937 C LEU A 63 -8.741 -15.441 9.804 1.00 45.12 C ATOM 938 O LEU A 63 -8.334 -14.724 8.893 1.00 0.30 O ATOM 939 CB LEU A 63 -10.383 -14.476 11.502 1.00 51.43 C ATOM 940 CG LEU A 63 -9.649 -14.898 12.799 1.00 12.23 C ATOM 941 CD1 LEU A 63 -8.191 -14.436 12.800 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.380 -14.354 14.027 1.00 43.32 C ATOM 0 H LEU A 63 -10.931 -16.952 11.447 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.780 -14.918 9.451 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -10.055 -13.470 11.242 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.449 -14.417 11.722 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.651 -15.987 12.838 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.710 -14.751 13.726 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.669 -14.878 11.951 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -8.154 -13.349 12.723 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.851 -14.659 14.930 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.415 -13.266 13.977 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.396 -14.749 14.050 1.00 43.32 H new ATOM 954 N GLN A 64 -7.972 -16.331 10.428 1.00 23.35 N ATOM 955 CA GLN A 64 -6.551 -16.476 10.125 1.00 61.05 C ATOM 956 C GLN A 64 -6.345 -16.895 8.674 1.00 42.03 C ATOM 957 O GLN A 64 -5.469 -16.383 7.980 1.00 43.03 O ATOM 958 CB GLN A 64 -5.914 -17.513 11.064 1.00 61.12 C ATOM 959 CG GLN A 64 -4.441 -17.794 10.774 1.00 33.54 C ATOM 960 CD GLN A 64 -3.802 -18.763 11.759 1.00 74.01 C ATOM 961 OE1 GLN A 64 -4.583 -19.698 12.284 1.00 25.14 O flip ATOM 962 NE2 GLN A 64 -2.607 -18.682 12.043 1.00 60.21 N flip ATOM 0 H GLN A 64 -8.312 -16.966 11.150 1.00 23.35 H new ATOM 0 HA GLN A 64 -6.070 -15.510 10.277 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.011 -17.164 12.092 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.472 -18.446 10.990 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.348 -18.199 9.766 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.890 -16.854 10.792 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -2.031 -17.952 11.623 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -2.192 -19.345 12.698 1.00 60.21 H new ATOM 971 N ARG A 65 -7.183 -17.810 8.210 1.00 40.34 N ATOM 972 CA ARG A 65 -7.017 -18.405 6.911 1.00 13.52 C ATOM 973 C ARG A 65 -7.177 -17.366 5.803 1.00 14.24 C ATOM 974 O ARG A 65 -6.350 -17.294 4.897 1.00 44.41 O ATOM 975 CB ARG A 65 -8.037 -19.524 6.772 1.00 2.22 C ATOM 976 CG ARG A 65 -8.172 -20.065 5.371 1.00 23.32 C ATOM 977 CD ARG A 65 -9.338 -21.026 5.282 1.00 54.45 C ATOM 978 NE ARG A 65 -8.962 -22.411 5.581 1.00 65.22 N ATOM 979 CZ ARG A 65 -8.696 -23.329 4.648 1.00 14.34 C ATOM 980 NH1 ARG A 65 -8.600 -22.978 3.369 1.00 74.43 N ATOM 981 NH2 ARG A 65 -8.504 -24.596 4.996 1.00 73.25 N ATOM 0 H ARG A 65 -7.991 -18.154 8.728 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.010 -18.810 6.814 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -7.759 -20.340 7.439 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.009 -19.158 7.104 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.317 -19.243 4.670 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.252 -20.573 5.081 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.117 -20.709 5.975 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -9.765 -20.979 4.280 1.00 54.45 H new ATOM 0 HE ARG A 65 -8.900 -22.690 6.560 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -8.730 -22.004 3.096 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -8.397 -23.683 2.661 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -8.560 -24.869 5.977 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -8.301 -25.296 4.282 1.00 73.25 H new ATOM 995 N ILE A 66 -8.230 -16.557 5.888 1.00 5.32 N ATOM 996 CA ILE A 66 -8.500 -15.550 4.864 1.00 74.32 C ATOM 997 C ILE A 66 -7.464 -14.434 4.910 1.00 34.13 C ATOM 998 O ILE A 66 -7.037 -13.927 3.866 1.00 70.50 O ATOM 999 CB ILE A 66 -9.923 -14.948 4.992 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -10.158 -14.365 6.395 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.976 -16.003 4.669 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.456 -13.592 6.521 1.00 42.21 C ATOM 0 H ILE A 66 -8.907 -16.578 6.651 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.437 -16.060 3.903 1.00 74.32 H new ATOM 0 HB ILE A 66 -10.010 -14.133 4.273 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -10.156 -15.177 7.122 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -9.327 -13.707 6.650 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.970 -15.566 4.763 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.832 -16.361 3.649 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.880 -16.838 5.363 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.555 -13.210 7.537 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -11.453 -12.758 5.819 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -12.295 -14.251 6.298 1.00 42.21 H new ATOM 1014 N GLU A 67 -7.045 -14.064 6.117 1.00 53.30 N ATOM 1015 CA GLU A 67 -6.035 -13.032 6.288 1.00 71.01 C ATOM 1016 C GLU A 67 -4.720 -13.471 5.652 1.00 51.43 C ATOM 1017 O GLU A 67 -4.138 -12.740 4.856 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.841 -12.704 7.774 1.00 61.10 C ATOM 1019 CG GLU A 67 -7.043 -12.010 8.412 1.00 14.42 C ATOM 1020 CD GLU A 67 -7.265 -10.601 7.883 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -7.827 -10.453 6.777 1.00 43.23 O ATOM 1022 OE2 GLU A 67 -6.861 -9.634 8.565 1.00 24.22 O ATOM 0 H GLU A 67 -7.391 -14.465 6.989 1.00 53.30 H new ATOM 0 HA GLU A 67 -6.375 -12.126 5.786 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -5.635 -13.627 8.317 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.964 -12.067 7.885 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.938 -12.605 8.231 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.901 -11.969 9.492 1.00 14.42 H new ATOM 1029 N GLN A 68 -4.284 -14.689 5.961 1.00 2.11 N ATOM 1030 CA GLN A 68 -3.039 -15.227 5.406 1.00 35.25 C ATOM 1031 C GLN A 68 -3.200 -15.602 3.924 1.00 3.20 C ATOM 1032 O GLN A 68 -2.332 -16.257 3.340 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.579 -16.450 6.208 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.447 -16.191 7.704 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.943 -17.400 8.472 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -1.351 -17.160 9.631 1.00 23.20 O flip ATOM 1037 NE2 GLN A 68 -2.115 -18.544 8.043 1.00 13.54 N flip ATOM 0 H GLN A 68 -4.772 -15.324 6.592 1.00 2.11 H new ATOM 0 HA GLN A 68 -2.282 -14.446 5.478 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.287 -17.263 6.051 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.617 -16.786 5.821 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -1.765 -15.356 7.864 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -3.417 -15.892 8.103 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -2.576 -18.688 7.144 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -1.796 -19.346 8.587 1.00 13.54 H new ATOM 1046 N LEU A 69 -4.337 -15.227 3.338 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.552 -15.340 1.893 1.00 22.31 C ATOM 1048 C LEU A 69 -4.425 -13.972 1.221 1.00 33.43 C ATOM 1049 O LEU A 69 -3.514 -13.738 0.430 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.924 -15.957 1.575 1.00 23.42 C ATOM 1051 CG LEU A 69 -6.066 -17.454 1.901 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.481 -17.943 1.597 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -5.030 -18.276 1.133 1.00 42.22 C ATOM 0 H LEU A 69 -5.131 -14.839 3.847 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.782 -16.003 1.498 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.687 -15.408 2.127 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -6.132 -15.812 0.515 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.883 -17.589 2.967 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.558 -19.004 1.835 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -8.197 -17.383 2.199 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.699 -17.792 0.540 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -5.148 -19.331 1.378 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.174 -18.134 0.062 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -4.028 -17.949 1.411 1.00 42.22 H new ATOM 1065 N TRP A 70 -5.351 -13.072 1.535 1.00 4.00 N ATOM 1066 CA TRP A 70 -5.401 -11.752 0.899 1.00 33.32 C ATOM 1067 C TRP A 70 -4.473 -10.767 1.615 1.00 14.11 C ATOM 1068 O TRP A 70 -3.672 -10.067 0.990 1.00 5.44 O ATOM 1069 CB TRP A 70 -6.851 -11.240 0.898 1.00 44.12 C ATOM 1070 CG TRP A 70 -7.064 -9.985 0.101 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -6.898 -9.830 -1.247 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.502 -8.716 0.599 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -7.198 -8.542 -1.615 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -7.571 -7.838 -0.499 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -7.841 -8.237 1.867 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -7.965 -6.508 -0.366 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -8.232 -6.919 1.999 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.291 -6.067 0.888 1.00 22.44 C ATOM 0 H TRP A 70 -6.082 -13.230 2.229 1.00 4.00 H new ATOM 0 HA TRP A 70 -5.055 -11.839 -0.131 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -7.499 -12.022 0.503 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -7.161 -11.059 1.927 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -6.577 -10.608 -1.924 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -7.151 -8.170 -2.563 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -7.798 -8.886 2.729 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -8.011 -5.850 -1.221 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -8.497 -6.539 2.975 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -8.600 -5.041 1.024 1.00 22.44 H new ATOM 1089 N THR A 71 -4.591 -10.738 2.935 1.00 54.12 N ATOM 1090 CA THR A 71 -3.812 -9.855 3.794 1.00 14.01 C ATOM 1091 C THR A 71 -2.375 -10.371 3.971 1.00 15.51 C ATOM 1092 O THR A 71 -1.521 -9.672 4.519 1.00 20.13 O ATOM 1093 CB THR A 71 -4.501 -9.698 5.169 1.00 13.44 C ATOM 1094 OG1 THR A 71 -5.891 -9.390 4.980 1.00 21.02 O ATOM 1095 CG2 THR A 71 -3.852 -8.594 5.995 1.00 55.35 C ATOM 0 H THR A 71 -5.240 -11.336 3.447 1.00 54.12 H new ATOM 0 HA THR A 71 -3.759 -8.879 3.312 1.00 14.01 H new ATOM 0 HB THR A 71 -4.393 -10.639 5.708 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.430 -9.906 5.616 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.361 -8.511 6.955 1.00 55.35 H new ATOM 0 HG22 THR A 71 -2.802 -8.833 6.161 1.00 55.35 H new ATOM 0 HG23 THR A 71 -3.928 -7.647 5.461 1.00 55.35 H new ATOM 1103 N ASP A 72 -2.142 -11.612 3.521 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.863 -12.330 3.692 1.00 73.31 C ATOM 1105 C ASP A 72 0.364 -11.439 3.465 1.00 64.32 C ATOM 1106 O ASP A 72 1.454 -11.736 3.960 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.806 -13.522 2.728 1.00 14.44 C ATOM 1108 CG ASP A 72 0.532 -14.256 2.739 1.00 72.24 C ATOM 1109 OD1 ASP A 72 0.896 -14.843 3.777 1.00 33.45 O ATOM 1110 OD2 ASP A 72 1.225 -14.265 1.698 1.00 35.04 O ATOM 0 H ASP A 72 -2.844 -12.156 3.020 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.830 -12.667 4.728 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -1.598 -14.225 2.986 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.009 -13.170 1.717 1.00 14.44 H new