USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 410 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 70 HIS :FLIP no HE2:sc= -3.22! C(o=-4.1!,f=-3.1!) USER MOD Set 1.2: A 73 LYS NZ :NH3+ 141:sc= 0.137 (180deg=0) USER MOD Set 2.1: A 44 GLN : amide:sc= -0.0836 X(o=-3,f=-3.2) USER MOD Set 2.2: A 46 HIS : no HD1:sc= -2.91! C(o=-3!,f=-4.7!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0203 USER MOD Single : A 28 GLN : amide:sc= -3.44! C(o=-3.4!,f=-7.2!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -110:sc= -2.25! (180deg=-6.81!) USER MOD Single : A 32 MET CE :methyl -172:sc= -0.0467 (180deg=-0.0748) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0122 X(o=-0.012,f=-0.096) USER MOD Single : A 55 CYS SG : rot 99:sc= -0.0656 USER MOD Single : A 58 THR OG1 : rot -147:sc= 0.408 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 173:sc= -4.9! (180deg=-5.11!) USER MOD Single : A 71 ASN : amide:sc= -0.578! X(o=-0.58!,f=-0.9) USER MOD Single : A 72 ASN :FLIP amide:sc= -3.57 F(o=-5.3!,f=-3.6) USER MOD ----------------------------------------------------------------- ATOM 326 N THR A 25 3.213 -5.552 -1.493 1.00 0.00 N ATOM 327 CA THR A 25 2.662 -6.168 -0.298 1.00 0.00 C ATOM 328 C THR A 25 2.021 -5.108 0.600 1.00 0.00 C ATOM 329 O THR A 25 2.408 -3.941 0.564 1.00 0.00 O ATOM 330 CB THR A 25 3.782 -6.951 0.390 1.00 0.00 C ATOM 331 OG1 THR A 25 3.146 -7.550 1.516 1.00 0.00 O ATOM 332 CG2 THR A 25 4.844 -6.036 1.005 1.00 0.00 C ATOM 0 HA THR A 25 1.863 -6.867 -0.545 1.00 0.00 H new ATOM 0 HB THR A 25 4.252 -7.620 -0.330 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.800 -8.079 2.018 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.615 -6.642 1.480 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.294 -5.424 0.223 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.380 -5.390 1.750 1.00 0.00 H new ATOM 340 N ALA A 26 1.051 -5.552 1.386 1.00 0.00 N ATOM 341 CA ALA A 26 0.352 -4.657 2.292 1.00 0.00 C ATOM 342 C ALA A 26 1.358 -3.693 2.925 1.00 0.00 C ATOM 343 O ALA A 26 1.189 -2.477 2.851 1.00 0.00 O ATOM 344 CB ALA A 26 -0.407 -5.477 3.336 1.00 0.00 C ATOM 0 H ALA A 26 0.733 -6.521 1.414 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.382 -4.060 1.752 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.931 -4.805 4.016 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.129 -6.124 2.837 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.297 -6.088 3.901 1.00 0.00 H new ATOM 350 N GLU A 27 2.382 -4.273 3.535 1.00 0.00 N ATOM 351 CA GLU A 27 3.414 -3.481 4.181 1.00 0.00 C ATOM 352 C GLU A 27 3.784 -2.279 3.310 1.00 0.00 C ATOM 353 O GLU A 27 3.624 -1.133 3.727 1.00 0.00 O ATOM 354 CB GLU A 27 4.646 -4.334 4.490 1.00 0.00 C ATOM 355 CG GLU A 27 5.178 -4.040 5.894 1.00 0.00 C ATOM 356 CD GLU A 27 4.608 -5.028 6.914 1.00 0.00 C ATOM 357 OE1 GLU A 27 5.144 -6.156 6.972 1.00 0.00 O ATOM 358 OE2 GLU A 27 3.650 -4.633 7.614 1.00 0.00 O ATOM 0 H GLU A 27 2.518 -5.282 3.595 1.00 0.00 H new ATOM 0 HA GLU A 27 3.021 -3.111 5.128 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.391 -5.391 4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.424 -4.135 3.753 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.266 -4.099 5.894 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.914 -3.022 6.181 1.00 0.00 H new ATOM 365 N GLN A 28 4.272 -2.581 2.116 1.00 0.00 N ATOM 366 CA GLN A 28 4.666 -1.540 1.182 1.00 0.00 C ATOM 367 C GLN A 28 3.533 -0.527 1.009 1.00 0.00 C ATOM 368 O GLN A 28 3.750 0.679 1.122 1.00 0.00 O ATOM 369 CB GLN A 28 5.078 -2.138 -0.164 1.00 0.00 C ATOM 370 CG GLN A 28 6.500 -2.701 -0.102 1.00 0.00 C ATOM 371 CD GLN A 28 7.123 -2.771 -1.498 1.00 0.00 C ATOM 372 OE1 GLN A 28 6.484 -2.513 -2.505 1.00 0.00 O ATOM 373 NE2 GLN A 28 8.402 -3.134 -1.501 1.00 0.00 N ATOM 0 H GLN A 28 4.404 -3.533 1.774 1.00 0.00 H new ATOM 0 HA GLN A 28 5.533 -1.020 1.591 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.382 -2.929 -0.443 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.019 -1.374 -0.939 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.115 -2.074 0.544 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.482 -3.696 0.343 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.877 -3.336 -0.621 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.908 -3.211 -2.383 1.00 0.00 H new ATOM 382 N LYS A 29 2.348 -1.053 0.736 1.00 0.00 N ATOM 383 CA LYS A 29 1.180 -0.209 0.545 1.00 0.00 C ATOM 384 C LYS A 29 0.974 0.658 1.789 1.00 0.00 C ATOM 385 O LYS A 29 0.995 1.885 1.705 1.00 0.00 O ATOM 386 CB LYS A 29 -0.039 -1.057 0.177 1.00 0.00 C ATOM 387 CG LYS A 29 0.110 -1.654 -1.223 1.00 0.00 C ATOM 388 CD LYS A 29 0.118 -3.183 -1.170 1.00 0.00 C ATOM 389 CE LYS A 29 -1.135 -3.761 -1.831 1.00 0.00 C ATOM 390 NZ LYS A 29 -1.823 -4.693 -0.910 1.00 0.00 N ATOM 0 H LYS A 29 2.171 -2.053 0.642 1.00 0.00 H new ATOM 0 HA LYS A 29 1.333 0.469 -0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.163 -1.858 0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.939 -0.444 0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.709 -1.313 -1.856 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.034 -1.298 -1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.007 -3.563 -1.673 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.172 -3.514 -0.133 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.811 -2.953 -2.112 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.862 -4.282 -2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.671 -5.076 -1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.181 -5.473 -0.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.101 -4.185 -0.046 1.00 0.00 H new ATOM 404 N GLU A 30 0.780 -0.015 2.914 1.00 0.00 N ATOM 405 CA GLU A 30 0.571 0.679 4.173 1.00 0.00 C ATOM 406 C GLU A 30 1.687 1.698 4.411 1.00 0.00 C ATOM 407 O GLU A 30 1.420 2.882 4.610 1.00 0.00 O ATOM 408 CB GLU A 30 0.476 -0.312 5.336 1.00 0.00 C ATOM 409 CG GLU A 30 -0.731 -1.237 5.171 1.00 0.00 C ATOM 410 CD GLU A 30 -1.008 -2.012 6.461 1.00 0.00 C ATOM 411 OE1 GLU A 30 -1.293 -1.340 7.476 1.00 0.00 O ATOM 412 OE2 GLU A 30 -0.930 -3.258 6.403 1.00 0.00 O ATOM 0 H GLU A 30 0.763 -1.033 2.980 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.376 1.215 4.116 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.389 -0.905 5.388 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.395 0.233 6.277 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.609 -0.651 4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.549 -1.936 4.355 1.00 0.00 H new ATOM 419 N LYS A 31 2.915 1.200 4.381 1.00 0.00 N ATOM 420 CA LYS A 31 4.073 2.052 4.590 1.00 0.00 C ATOM 421 C LYS A 31 3.987 3.261 3.655 1.00 0.00 C ATOM 422 O LYS A 31 4.102 4.402 4.098 1.00 0.00 O ATOM 423 CB LYS A 31 5.365 1.247 4.438 1.00 0.00 C ATOM 424 CG LYS A 31 5.862 0.746 5.795 1.00 0.00 C ATOM 425 CD LYS A 31 5.972 -0.780 5.809 1.00 0.00 C ATOM 426 CE LYS A 31 7.436 -1.224 5.791 1.00 0.00 C ATOM 427 NZ LYS A 31 7.668 -2.203 4.705 1.00 0.00 N ATOM 0 H LYS A 31 3.133 0.217 4.215 1.00 0.00 H new ATOM 0 HA LYS A 31 4.083 2.437 5.610 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.194 0.400 3.774 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.131 1.867 3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.834 1.186 6.015 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.179 1.072 6.580 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.479 -1.176 6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.452 -1.194 4.945 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.083 -0.358 5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.699 -1.668 6.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.843 -3.142 5.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.830 -2.245 4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.494 -1.911 4.145 1.00 0.00 H new ATOM 441 N MET A 32 3.786 2.968 2.379 1.00 0.00 N ATOM 442 CA MET A 32 3.684 4.016 1.377 1.00 0.00 C ATOM 443 C MET A 32 2.507 4.946 1.676 1.00 0.00 C ATOM 444 O MET A 32 2.664 6.166 1.695 1.00 0.00 O ATOM 445 CB MET A 32 3.499 3.386 -0.004 1.00 0.00 C ATOM 446 CG MET A 32 4.833 2.885 -0.562 1.00 0.00 C ATOM 447 SD MET A 32 4.784 2.876 -2.346 1.00 0.00 S ATOM 448 CE MET A 32 3.980 1.307 -2.625 1.00 0.00 C ATOM 0 H MET A 32 3.691 2.020 2.015 1.00 0.00 H new ATOM 0 HA MET A 32 4.602 4.603 1.397 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.794 2.557 0.062 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.067 4.118 -0.687 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.645 3.525 -0.216 1.00 0.00 H new ATOM 0 HG3 MET A 32 5.038 1.881 -0.191 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.996 1.074 -3.690 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.505 0.526 -2.075 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.947 1.361 -2.281 1.00 0.00 H new ATOM 458 N LEU A 33 1.353 4.335 1.902 1.00 0.00 N ATOM 459 CA LEU A 33 0.150 5.093 2.199 1.00 0.00 C ATOM 460 C LEU A 33 0.489 6.215 3.182 1.00 0.00 C ATOM 461 O LEU A 33 0.080 7.359 2.990 1.00 0.00 O ATOM 462 CB LEU A 33 -0.963 4.164 2.687 1.00 0.00 C ATOM 463 CG LEU A 33 -1.996 3.747 1.639 1.00 0.00 C ATOM 464 CD1 LEU A 33 -3.044 4.843 1.436 1.00 0.00 C ATOM 465 CD2 LEU A 33 -1.317 3.352 0.326 1.00 0.00 C ATOM 0 H LEU A 33 1.226 3.323 1.885 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.235 5.565 1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.504 3.263 3.095 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.485 4.655 3.508 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.520 2.865 2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.766 4.521 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.559 5.033 2.378 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.554 5.757 1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.074 3.060 -0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.751 4.200 -0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.642 2.515 0.503 1.00 0.00 H new ATOM 477 N ALA A 34 1.234 5.849 4.215 1.00 0.00 N ATOM 478 CA ALA A 34 1.633 6.810 5.229 1.00 0.00 C ATOM 479 C ALA A 34 2.811 7.635 4.708 1.00 0.00 C ATOM 480 O ALA A 34 2.729 8.860 4.627 1.00 0.00 O ATOM 481 CB ALA A 34 1.966 6.074 6.528 1.00 0.00 C ATOM 0 H ALA A 34 1.572 4.899 4.371 1.00 0.00 H new ATOM 0 HA ALA A 34 0.817 7.500 5.446 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.265 6.795 7.288 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.088 5.527 6.872 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.782 5.374 6.351 1.00 0.00 H new ATOM 487 N PHE A 35 3.880 6.931 4.366 1.00 0.00 N ATOM 488 CA PHE A 35 5.074 7.583 3.855 1.00 0.00 C ATOM 489 C PHE A 35 4.710 8.763 2.952 1.00 0.00 C ATOM 490 O PHE A 35 5.280 9.846 3.080 1.00 0.00 O ATOM 491 CB PHE A 35 5.834 6.542 3.032 1.00 0.00 C ATOM 492 CG PHE A 35 7.260 6.959 2.665 1.00 0.00 C ATOM 493 CD1 PHE A 35 8.075 7.500 3.609 1.00 0.00 C ATOM 494 CD2 PHE A 35 7.712 6.788 1.393 1.00 0.00 C ATOM 495 CE1 PHE A 35 9.398 7.887 3.269 1.00 0.00 C ATOM 496 CE2 PHE A 35 9.035 7.175 1.053 1.00 0.00 C ATOM 497 CZ PHE A 35 9.850 7.717 1.997 1.00 0.00 C ATOM 0 H PHE A 35 3.944 5.915 4.433 1.00 0.00 H new ATOM 0 HA PHE A 35 5.673 7.964 4.682 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.872 5.608 3.593 1.00 0.00 H new ATOM 0 HB3 PHE A 35 5.278 6.341 2.116 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.716 7.636 4.618 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.065 6.358 0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.045 8.316 4.020 1.00 0.00 H new ATOM 0 HE2 PHE A 35 9.394 7.039 0.044 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.856 8.012 1.737 1.00 0.00 H new ATOM 507 N ALA A 36 3.763 8.514 2.059 1.00 0.00 N ATOM 508 CA ALA A 36 3.316 9.543 1.135 1.00 0.00 C ATOM 509 C ALA A 36 2.614 10.654 1.917 1.00 0.00 C ATOM 510 O ALA A 36 3.049 11.805 1.894 1.00 0.00 O ATOM 511 CB ALA A 36 2.411 8.916 0.072 1.00 0.00 C ATOM 0 H ALA A 36 3.293 7.615 1.956 1.00 0.00 H new ATOM 0 HA ALA A 36 4.165 9.990 0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.076 9.687 -0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.966 8.153 -0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.546 8.460 0.554 1.00 0.00 H new ATOM 517 N GLU A 37 1.539 10.272 2.592 1.00 0.00 N ATOM 518 CA GLU A 37 0.773 11.222 3.379 1.00 0.00 C ATOM 519 C GLU A 37 1.711 12.168 4.131 1.00 0.00 C ATOM 520 O GLU A 37 1.356 13.314 4.403 1.00 0.00 O ATOM 521 CB GLU A 37 -0.168 10.501 4.346 1.00 0.00 C ATOM 522 CG GLU A 37 -1.587 10.426 3.778 1.00 0.00 C ATOM 523 CD GLU A 37 -2.193 11.824 3.634 1.00 0.00 C ATOM 524 OE1 GLU A 37 -1.811 12.695 4.444 1.00 0.00 O ATOM 525 OE2 GLU A 37 -3.025 11.989 2.716 1.00 0.00 O ATOM 0 H GLU A 37 1.181 9.317 2.610 1.00 0.00 H new ATOM 0 HA GLU A 37 0.159 11.814 2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.204 9.495 4.538 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.183 11.024 5.302 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.568 9.932 2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.213 9.820 4.432 1.00 0.00 H new ATOM 532 N ARG A 38 2.891 11.654 4.445 1.00 0.00 N ATOM 533 CA ARG A 38 3.884 12.438 5.160 1.00 0.00 C ATOM 534 C ARG A 38 4.565 13.426 4.210 1.00 0.00 C ATOM 535 O ARG A 38 4.671 14.613 4.514 1.00 0.00 O ATOM 536 CB ARG A 38 4.945 11.537 5.795 1.00 0.00 C ATOM 537 CG ARG A 38 4.335 10.211 6.253 1.00 0.00 C ATOM 538 CD ARG A 38 4.792 9.858 7.670 1.00 0.00 C ATOM 539 NE ARG A 38 4.606 11.021 8.566 1.00 0.00 N ATOM 540 CZ ARG A 38 3.434 11.364 9.118 1.00 0.00 C ATOM 541 NH1 ARG A 38 2.337 10.635 8.869 1.00 0.00 N ATOM 542 NH2 ARG A 38 3.358 12.435 9.919 1.00 0.00 N ATOM 0 H ARG A 38 3.182 10.703 4.217 1.00 0.00 H new ATOM 0 HA ARG A 38 3.369 12.985 5.950 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.742 11.346 5.077 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.398 12.046 6.646 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.247 10.278 6.224 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.624 9.417 5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.223 9.006 8.043 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.841 9.561 7.659 1.00 0.00 H new ATOM 0 HE ARG A 38 5.421 11.598 8.777 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.394 9.819 8.259 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.445 10.896 9.289 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.192 12.990 10.109 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.466 12.696 10.339 1.00 0.00 H new ATOM 556 N LEU A 39 5.008 12.898 3.078 1.00 0.00 N ATOM 557 CA LEU A 39 5.676 13.718 2.082 1.00 0.00 C ATOM 558 C LEU A 39 4.634 14.547 1.328 1.00 0.00 C ATOM 559 O LEU A 39 4.985 15.414 0.529 1.00 0.00 O ATOM 560 CB LEU A 39 6.548 12.852 1.172 1.00 0.00 C ATOM 561 CG LEU A 39 7.264 11.680 1.846 1.00 0.00 C ATOM 562 CD1 LEU A 39 7.055 10.384 1.060 1.00 0.00 C ATOM 563 CD2 LEU A 39 8.747 11.990 2.056 1.00 0.00 C ATOM 0 H LEU A 39 4.917 11.913 2.829 1.00 0.00 H new ATOM 0 HA LEU A 39 6.357 14.421 2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.923 12.458 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.298 13.491 0.706 1.00 0.00 H new ATOM 0 HG LEU A 39 6.823 11.533 2.832 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.574 9.567 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.990 10.158 1.007 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.452 10.502 0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.232 11.140 2.537 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.219 12.180 1.092 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.848 12.871 2.689 1.00 0.00 H new ATOM 575 N GLY A 40 3.373 14.250 1.608 1.00 0.00 N ATOM 576 CA GLY A 40 2.278 14.957 0.966 1.00 0.00 C ATOM 577 C GLY A 40 2.040 14.429 -0.450 1.00 0.00 C ATOM 578 O GLY A 40 1.532 15.150 -1.308 1.00 0.00 O ATOM 0 H GLY A 40 3.086 13.530 2.271 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.370 14.843 1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.502 16.023 0.928 1.00 0.00 H new ATOM 582 N TRP A 41 2.418 13.176 -0.651 1.00 0.00 N ATOM 583 CA TRP A 41 2.253 12.543 -1.949 1.00 0.00 C ATOM 584 C TRP A 41 3.174 13.254 -2.942 1.00 0.00 C ATOM 585 O TRP A 41 2.887 13.300 -4.138 1.00 0.00 O ATOM 586 CB TRP A 41 0.785 12.555 -2.381 1.00 0.00 C ATOM 587 CG TRP A 41 -0.131 11.709 -1.495 1.00 0.00 C ATOM 588 CD1 TRP A 41 -0.945 12.126 -0.515 1.00 0.00 C ATOM 589 CD2 TRP A 41 -0.296 10.276 -1.548 1.00 0.00 C ATOM 590 NE1 TRP A 41 -1.619 11.070 0.066 1.00 0.00 N ATOM 591 CE2 TRP A 41 -1.212 9.910 -0.583 1.00 0.00 C ATOM 592 CE3 TRP A 41 0.309 9.321 -2.384 1.00 0.00 C ATOM 593 CZ2 TRP A 41 -1.605 8.585 -0.362 1.00 0.00 C ATOM 594 CZ3 TRP A 41 -0.095 8.001 -2.151 1.00 0.00 C ATOM 595 CH2 TRP A 41 -1.015 7.616 -1.183 1.00 0.00 C ATOM 0 H TRP A 41 2.838 12.581 0.063 1.00 0.00 H new ATOM 0 HA TRP A 41 2.535 11.491 -1.904 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.425 13.584 -2.380 1.00 0.00 H new ATOM 0 HB3 TRP A 41 0.716 12.194 -3.407 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.059 13.158 -0.217 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.292 11.130 0.830 1.00 0.00 H new ATOM 0 HE3 TRP A 41 1.028 9.585 -3.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -2.324 8.324 0.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 0.339 7.227 -2.767 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -1.274 6.574 -1.064 1.00 0.00 H new ATOM 606 N ARG A 42 4.263 13.790 -2.411 1.00 0.00 N ATOM 607 CA ARG A 42 5.229 14.496 -3.237 1.00 0.00 C ATOM 608 C ARG A 42 6.645 14.277 -2.702 1.00 0.00 C ATOM 609 O ARG A 42 6.856 14.238 -1.490 1.00 0.00 O ATOM 610 CB ARG A 42 4.930 15.996 -3.271 1.00 0.00 C ATOM 611 CG ARG A 42 4.851 16.573 -1.856 1.00 0.00 C ATOM 612 CD ARG A 42 4.661 18.090 -1.892 1.00 0.00 C ATOM 613 NE ARG A 42 5.613 18.697 -2.849 1.00 0.00 N ATOM 614 CZ ARG A 42 5.365 18.857 -4.156 1.00 0.00 C ATOM 615 NH1 ARG A 42 4.194 18.456 -4.670 1.00 0.00 N ATOM 616 NH2 ARG A 42 6.287 19.418 -4.950 1.00 0.00 N ATOM 0 H ARG A 42 4.498 13.750 -1.419 1.00 0.00 H new ATOM 0 HA ARG A 42 5.154 14.099 -4.249 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.707 16.512 -3.835 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.988 16.171 -3.792 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.023 16.112 -1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.762 16.330 -1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.638 18.330 -2.182 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.816 18.508 -0.897 1.00 0.00 H new ATOM 0 HE ARG A 42 6.514 19.013 -2.491 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.491 18.029 -4.066 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.005 18.578 -5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.178 19.724 -4.560 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.097 19.539 -5.945 1.00 0.00 H new ATOM 630 N ILE A 43 7.580 14.139 -3.631 1.00 0.00 N ATOM 631 CA ILE A 43 8.970 13.925 -3.268 1.00 0.00 C ATOM 632 C ILE A 43 9.802 15.127 -3.719 1.00 0.00 C ATOM 633 O ILE A 43 9.818 15.467 -4.901 1.00 0.00 O ATOM 634 CB ILE A 43 9.469 12.589 -3.822 1.00 0.00 C ATOM 635 CG1 ILE A 43 8.741 11.415 -3.163 1.00 0.00 C ATOM 636 CG2 ILE A 43 10.988 12.471 -3.685 1.00 0.00 C ATOM 637 CD1 ILE A 43 8.776 10.176 -4.059 1.00 0.00 C ATOM 0 H ILE A 43 7.402 14.171 -4.635 1.00 0.00 H new ATOM 0 HA ILE A 43 9.074 13.854 -2.185 1.00 0.00 H new ATOM 0 HB ILE A 43 9.238 12.554 -4.887 1.00 0.00 H new ATOM 0 HG12 ILE A 43 9.205 11.187 -2.203 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.707 11.692 -2.959 1.00 0.00 H new ATOM 0 HG21 ILE A 43 11.316 11.512 -4.086 1.00 0.00 H new ATOM 0 HG22 ILE A 43 11.467 13.279 -4.238 1.00 0.00 H new ATOM 0 HG23 ILE A 43 11.265 12.538 -2.633 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.252 9.356 -3.567 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.290 10.400 -5.009 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.811 9.887 -4.241 1.00 0.00 H new ATOM 649 N GLN A 44 10.472 15.738 -2.754 1.00 0.00 N ATOM 650 CA GLN A 44 11.304 16.895 -3.037 1.00 0.00 C ATOM 651 C GLN A 44 12.774 16.482 -3.135 1.00 0.00 C ATOM 652 O GLN A 44 13.080 15.344 -3.488 1.00 0.00 O ATOM 653 CB GLN A 44 11.110 17.983 -1.979 1.00 0.00 C ATOM 654 CG GLN A 44 9.628 18.163 -1.644 1.00 0.00 C ATOM 655 CD GLN A 44 9.313 19.626 -1.322 1.00 0.00 C ATOM 656 OE1 GLN A 44 9.678 20.540 -2.043 1.00 0.00 O ATOM 657 NE2 GLN A 44 8.616 19.795 -0.202 1.00 0.00 N ATOM 0 H GLN A 44 10.456 15.454 -1.775 1.00 0.00 H new ATOM 0 HA GLN A 44 10.999 17.310 -3.998 1.00 0.00 H new ATOM 0 HB2 GLN A 44 11.661 17.720 -1.076 1.00 0.00 H new ATOM 0 HB3 GLN A 44 11.522 18.925 -2.341 1.00 0.00 H new ATOM 0 HG2 GLN A 44 9.018 17.832 -2.485 1.00 0.00 H new ATOM 0 HG3 GLN A 44 9.365 17.535 -0.793 1.00 0.00 H new ATOM 0 HE21 GLN A 44 8.342 18.986 0.355 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.355 20.734 0.100 1.00 0.00 H new ATOM 666 N LYS A 45 13.644 17.428 -2.816 1.00 0.00 N ATOM 667 CA LYS A 45 15.075 17.176 -2.863 1.00 0.00 C ATOM 668 C LYS A 45 15.545 16.672 -1.497 1.00 0.00 C ATOM 669 O LYS A 45 16.593 16.037 -1.393 1.00 0.00 O ATOM 670 CB LYS A 45 15.822 18.419 -3.350 1.00 0.00 C ATOM 671 CG LYS A 45 17.334 18.188 -3.342 1.00 0.00 C ATOM 672 CD LYS A 45 18.004 18.977 -2.216 1.00 0.00 C ATOM 673 CE LYS A 45 19.048 18.123 -1.493 1.00 0.00 C ATOM 674 NZ LYS A 45 19.673 18.890 -0.392 1.00 0.00 N ATOM 0 H LYS A 45 13.386 18.371 -2.524 1.00 0.00 H new ATOM 0 HA LYS A 45 15.300 16.393 -3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 45 15.495 18.673 -4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 45 15.577 19.268 -2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 45 17.542 17.125 -3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 45 17.756 18.487 -4.301 1.00 0.00 H new ATOM 0 HD2 LYS A 45 18.479 19.869 -2.625 1.00 0.00 H new ATOM 0 HD3 LYS A 45 17.250 19.315 -1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 45 18.579 17.223 -1.096 1.00 0.00 H new ATOM 0 HE3 LYS A 45 19.813 17.799 -2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 20.379 18.296 0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 20.138 19.736 -0.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 18.942 19.178 0.289 1.00 0.00 H new ATOM 688 N HIS A 46 14.747 16.975 -0.483 1.00 0.00 N ATOM 689 CA HIS A 46 15.068 16.560 0.872 1.00 0.00 C ATOM 690 C HIS A 46 14.462 15.182 1.144 1.00 0.00 C ATOM 691 O HIS A 46 14.946 14.446 2.002 1.00 0.00 O ATOM 692 CB HIS A 46 14.618 17.616 1.884 1.00 0.00 C ATOM 693 CG HIS A 46 13.127 17.642 2.123 1.00 0.00 C ATOM 694 ND1 HIS A 46 12.250 18.336 1.309 1.00 0.00 N ATOM 695 CD2 HIS A 46 12.370 17.052 3.091 1.00 0.00 C ATOM 696 CE1 HIS A 46 11.022 18.165 1.776 1.00 0.00 C ATOM 697 NE2 HIS A 46 11.098 17.370 2.881 1.00 0.00 N ATOM 0 H HIS A 46 13.879 17.503 -0.573 1.00 0.00 H new ATOM 0 HA HIS A 46 16.149 16.471 0.983 1.00 0.00 H new ATOM 0 HB2 HIS A 46 15.124 17.435 2.832 1.00 0.00 H new ATOM 0 HB3 HIS A 46 14.937 18.598 1.535 1.00 0.00 H new ATOM 0 HD2 HIS A 46 12.742 16.431 3.893 1.00 0.00 H new ATOM 0 HE1 HIS A 46 10.119 18.582 1.355 1.00 0.00 H new ATOM 0 HE2 HIS A 46 10.308 17.069 3.452 1.00 0.00 H new ATOM 705 N ASP A 47 13.412 14.875 0.397 1.00 0.00 N ATOM 706 CA ASP A 47 12.735 13.598 0.548 1.00 0.00 C ATOM 707 C ASP A 47 13.564 12.503 -0.128 1.00 0.00 C ATOM 708 O ASP A 47 13.302 11.316 0.060 1.00 0.00 O ATOM 709 CB ASP A 47 11.356 13.624 -0.115 1.00 0.00 C ATOM 710 CG ASP A 47 10.354 14.594 0.514 1.00 0.00 C ATOM 711 OD1 ASP A 47 10.795 15.385 1.376 1.00 0.00 O ATOM 712 OD2 ASP A 47 9.171 14.523 0.119 1.00 0.00 O ATOM 0 H ASP A 47 13.013 15.488 -0.314 1.00 0.00 H new ATOM 0 HA ASP A 47 12.619 13.402 1.614 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.480 13.884 -1.166 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.935 12.619 -0.083 1.00 0.00 H new ATOM 717 N ASP A 48 14.546 12.942 -0.901 1.00 0.00 N ATOM 718 CA ASP A 48 15.415 12.015 -1.605 1.00 0.00 C ATOM 719 C ASP A 48 15.964 10.985 -0.616 1.00 0.00 C ATOM 720 O ASP A 48 16.016 9.794 -0.920 1.00 0.00 O ATOM 721 CB ASP A 48 16.603 12.744 -2.236 1.00 0.00 C ATOM 722 CG ASP A 48 16.270 13.562 -3.485 1.00 0.00 C ATOM 723 OD1 ASP A 48 15.065 13.826 -3.686 1.00 0.00 O ATOM 724 OD2 ASP A 48 17.228 13.906 -4.211 1.00 0.00 O ATOM 0 H ASP A 48 14.759 13.927 -1.055 1.00 0.00 H new ATOM 0 HA ASP A 48 14.830 11.534 -2.388 1.00 0.00 H new ATOM 0 HB2 ASP A 48 17.040 13.409 -1.491 1.00 0.00 H new ATOM 0 HB3 ASP A 48 17.366 12.009 -2.494 1.00 0.00 H new ATOM 729 N VAL A 49 16.359 11.481 0.547 1.00 0.00 N ATOM 730 CA VAL A 49 16.901 10.618 1.583 1.00 0.00 C ATOM 731 C VAL A 49 15.796 9.698 2.106 1.00 0.00 C ATOM 732 O VAL A 49 15.912 8.476 2.027 1.00 0.00 O ATOM 733 CB VAL A 49 17.546 11.464 2.683 1.00 0.00 C ATOM 734 CG1 VAL A 49 18.247 10.578 3.716 1.00 0.00 C ATOM 735 CG2 VAL A 49 18.515 12.488 2.091 1.00 0.00 C ATOM 0 H VAL A 49 16.315 12.469 0.795 1.00 0.00 H new ATOM 0 HA VAL A 49 17.687 9.981 1.177 1.00 0.00 H new ATOM 0 HB VAL A 49 16.753 12.011 3.193 1.00 0.00 H new ATOM 0 HG11 VAL A 49 18.697 11.204 4.487 1.00 0.00 H new ATOM 0 HG12 VAL A 49 17.520 9.907 4.173 1.00 0.00 H new ATOM 0 HG13 VAL A 49 19.024 9.992 3.225 1.00 0.00 H new ATOM 0 HG21 VAL A 49 18.959 13.076 2.895 1.00 0.00 H new ATOM 0 HG22 VAL A 49 19.302 11.970 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 49 17.976 13.150 1.413 1.00 0.00 H new ATOM 745 N ALA A 50 14.750 10.321 2.628 1.00 0.00 N ATOM 746 CA ALA A 50 13.625 9.574 3.164 1.00 0.00 C ATOM 747 C ALA A 50 13.186 8.521 2.144 1.00 0.00 C ATOM 748 O ALA A 50 12.837 7.401 2.514 1.00 0.00 O ATOM 749 CB ALA A 50 12.495 10.541 3.526 1.00 0.00 C ATOM 0 H ALA A 50 14.658 11.335 2.691 1.00 0.00 H new ATOM 0 HA ALA A 50 13.911 9.051 4.077 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.651 9.980 3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 50 12.849 11.250 4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.179 11.082 2.634 1.00 0.00 H new ATOM 755 N VAL A 51 13.219 8.917 0.880 1.00 0.00 N ATOM 756 CA VAL A 51 12.829 8.021 -0.195 1.00 0.00 C ATOM 757 C VAL A 51 13.757 6.805 -0.202 1.00 0.00 C ATOM 758 O VAL A 51 13.299 5.670 -0.323 1.00 0.00 O ATOM 759 CB VAL A 51 12.820 8.775 -1.527 1.00 0.00 C ATOM 760 CG1 VAL A 51 12.658 7.809 -2.702 1.00 0.00 C ATOM 761 CG2 VAL A 51 11.728 9.846 -1.543 1.00 0.00 C ATOM 0 H VAL A 51 13.510 9.846 0.576 1.00 0.00 H new ATOM 0 HA VAL A 51 11.815 7.654 -0.038 1.00 0.00 H new ATOM 0 HB VAL A 51 13.782 9.276 -1.635 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.655 8.370 -3.636 1.00 0.00 H new ATOM 0 HG12 VAL A 51 13.486 7.100 -2.707 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.718 7.267 -2.601 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.743 10.367 -2.500 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.755 9.376 -1.401 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.907 10.560 -0.739 1.00 0.00 H new ATOM 771 N GLU A 52 15.046 7.084 -0.071 1.00 0.00 N ATOM 772 CA GLU A 52 16.043 6.027 -0.061 1.00 0.00 C ATOM 773 C GLU A 52 15.867 5.144 1.175 1.00 0.00 C ATOM 774 O GLU A 52 15.908 3.918 1.078 1.00 0.00 O ATOM 775 CB GLU A 52 17.458 6.607 -0.124 1.00 0.00 C ATOM 776 CG GLU A 52 17.764 7.154 -1.519 1.00 0.00 C ATOM 777 CD GLU A 52 19.039 6.525 -2.087 1.00 0.00 C ATOM 778 OE1 GLU A 52 19.047 5.282 -2.219 1.00 0.00 O ATOM 779 OE2 GLU A 52 19.975 7.301 -2.376 1.00 0.00 O ATOM 0 H GLU A 52 15.423 8.027 0.029 1.00 0.00 H new ATOM 0 HA GLU A 52 15.899 5.410 -0.948 1.00 0.00 H new ATOM 0 HB2 GLU A 52 17.562 7.403 0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 52 18.183 5.836 0.135 1.00 0.00 H new ATOM 0 HG2 GLU A 52 16.926 6.950 -2.185 1.00 0.00 H new ATOM 0 HG3 GLU A 52 17.878 8.237 -1.472 1.00 0.00 H new ATOM 786 N GLN A 53 15.675 5.800 2.310 1.00 0.00 N ATOM 787 CA GLN A 53 15.493 5.089 3.564 1.00 0.00 C ATOM 788 C GLN A 53 14.296 4.141 3.468 1.00 0.00 C ATOM 789 O GLN A 53 14.356 3.010 3.946 1.00 0.00 O ATOM 790 CB GLN A 53 15.326 6.067 4.729 1.00 0.00 C ATOM 791 CG GLN A 53 16.655 6.285 5.456 1.00 0.00 C ATOM 792 CD GLN A 53 16.482 6.140 6.970 1.00 0.00 C ATOM 793 OE1 GLN A 53 16.020 5.129 7.473 1.00 0.00 O ATOM 794 NE2 GLN A 53 16.878 7.203 7.664 1.00 0.00 N ATOM 0 H GLN A 53 15.642 6.817 2.387 1.00 0.00 H new ATOM 0 HA GLN A 53 16.387 4.495 3.756 1.00 0.00 H new ATOM 0 HB2 GLN A 53 14.950 7.020 4.357 1.00 0.00 H new ATOM 0 HB3 GLN A 53 14.584 5.682 5.428 1.00 0.00 H new ATOM 0 HG2 GLN A 53 17.391 5.564 5.100 1.00 0.00 H new ATOM 0 HG3 GLN A 53 17.042 7.277 5.224 1.00 0.00 H new ATOM 0 HE21 GLN A 53 17.256 8.017 7.179 1.00 0.00 H new ATOM 0 HE22 GLN A 53 16.804 7.204 8.681 1.00 0.00 H new ATOM 803 N PHE A 54 13.237 4.639 2.847 1.00 0.00 N ATOM 804 CA PHE A 54 12.027 3.850 2.682 1.00 0.00 C ATOM 805 C PHE A 54 12.281 2.638 1.784 1.00 0.00 C ATOM 806 O PHE A 54 11.952 1.511 2.148 1.00 0.00 O ATOM 807 CB PHE A 54 10.990 4.756 2.015 1.00 0.00 C ATOM 808 CG PHE A 54 9.579 4.166 1.981 1.00 0.00 C ATOM 809 CD1 PHE A 54 8.768 4.277 3.067 1.00 0.00 C ATOM 810 CD2 PHE A 54 9.135 3.530 0.864 1.00 0.00 C ATOM 811 CE1 PHE A 54 7.459 3.729 3.035 1.00 0.00 C ATOM 812 CE2 PHE A 54 7.826 2.982 0.831 1.00 0.00 C ATOM 813 CZ PHE A 54 7.015 3.093 1.918 1.00 0.00 C ATOM 0 H PHE A 54 13.191 5.578 2.452 1.00 0.00 H new ATOM 0 HA PHE A 54 11.686 3.485 3.651 1.00 0.00 H new ATOM 0 HB2 PHE A 54 10.962 5.709 2.543 1.00 0.00 H new ATOM 0 HB3 PHE A 54 11.309 4.967 0.994 1.00 0.00 H new ATOM 0 HD1 PHE A 54 9.120 4.782 3.954 1.00 0.00 H new ATOM 0 HD2 PHE A 54 9.779 3.442 0.001 1.00 0.00 H new ATOM 0 HE1 PHE A 54 6.816 3.817 3.898 1.00 0.00 H new ATOM 0 HE2 PHE A 54 7.474 2.477 -0.056 1.00 0.00 H new ATOM 0 HZ PHE A 54 6.019 2.676 1.894 1.00 0.00 H new ATOM 823 N CYS A 55 12.865 2.912 0.626 1.00 0.00 N ATOM 824 CA CYS A 55 13.167 1.858 -0.327 1.00 0.00 C ATOM 825 C CYS A 55 14.055 0.823 0.366 1.00 0.00 C ATOM 826 O CYS A 55 13.806 -0.378 0.269 1.00 0.00 O ATOM 827 CB CYS A 55 13.820 2.412 -1.595 1.00 0.00 C ATOM 828 SG CYS A 55 14.499 1.041 -2.600 1.00 0.00 S ATOM 0 H CYS A 55 13.137 3.848 0.327 1.00 0.00 H new ATOM 0 HA CYS A 55 12.242 1.382 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.087 2.972 -2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.616 3.108 -1.330 1.00 0.00 H new ATOM 0 HG CYS A 55 13.661 0.742 -3.548 1.00 0.00 H new ATOM 834 N ALA A 56 15.071 1.325 1.051 1.00 0.00 N ATOM 835 CA ALA A 56 15.997 0.459 1.761 1.00 0.00 C ATOM 836 C ALA A 56 15.212 -0.462 2.696 1.00 0.00 C ATOM 837 O ALA A 56 15.712 -1.508 3.107 1.00 0.00 O ATOM 838 CB ALA A 56 17.023 1.312 2.509 1.00 0.00 C ATOM 0 H ALA A 56 15.274 2.322 1.130 1.00 0.00 H new ATOM 0 HA ALA A 56 16.546 -0.172 1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 56 17.717 0.662 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 56 17.574 1.926 1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 56 16.509 1.956 3.222 1.00 0.00 H new ATOM 844 N GLU A 57 13.994 -0.041 3.005 1.00 0.00 N ATOM 845 CA GLU A 57 13.135 -0.815 3.884 1.00 0.00 C ATOM 846 C GLU A 57 12.103 -1.594 3.066 1.00 0.00 C ATOM 847 O GLU A 57 12.153 -2.821 3.004 1.00 0.00 O ATOM 848 CB GLU A 57 12.451 0.085 4.915 1.00 0.00 C ATOM 849 CG GLU A 57 12.970 -0.204 6.325 1.00 0.00 C ATOM 850 CD GLU A 57 11.929 0.176 7.381 1.00 0.00 C ATOM 851 OE1 GLU A 57 10.786 -0.311 7.251 1.00 0.00 O ATOM 852 OE2 GLU A 57 12.302 0.945 8.293 1.00 0.00 O ATOM 0 H GLU A 57 13.582 0.827 2.662 1.00 0.00 H new ATOM 0 HA GLU A 57 13.754 -1.529 4.428 1.00 0.00 H new ATOM 0 HB2 GLU A 57 12.629 1.131 4.665 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.373 -0.071 4.881 1.00 0.00 H new ATOM 0 HG2 GLU A 57 13.216 -1.262 6.416 1.00 0.00 H new ATOM 0 HG3 GLU A 57 13.890 0.354 6.499 1.00 0.00 H new ATOM 859 N THR A 58 11.190 -0.849 2.460 1.00 0.00 N ATOM 860 CA THR A 58 10.148 -1.454 1.649 1.00 0.00 C ATOM 861 C THR A 58 10.754 -2.125 0.415 1.00 0.00 C ATOM 862 O THR A 58 10.475 -3.291 0.138 1.00 0.00 O ATOM 863 CB THR A 58 9.124 -0.369 1.309 1.00 0.00 C ATOM 864 OG1 THR A 58 9.912 0.800 1.102 1.00 0.00 O ATOM 865 CG2 THR A 58 8.232 -0.012 2.500 1.00 0.00 C ATOM 0 H THR A 58 11.151 0.169 2.515 1.00 0.00 H new ATOM 0 HA THR A 58 9.635 -2.247 2.192 1.00 0.00 H new ATOM 0 HB THR A 58 8.503 -0.704 0.478 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.409 1.589 1.394 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.524 0.762 2.205 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.687 -0.898 2.825 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.849 0.355 3.320 1.00 0.00 H new ATOM 873 N GLY A 59 11.573 -1.361 -0.293 1.00 0.00 N ATOM 874 CA GLY A 59 12.221 -1.867 -1.490 1.00 0.00 C ATOM 875 C GLY A 59 11.602 -1.256 -2.749 1.00 0.00 C ATOM 876 O GLY A 59 11.967 -1.622 -3.865 1.00 0.00 O ATOM 0 H GLY A 59 11.802 -0.395 -0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 59 13.286 -1.637 -1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.130 -2.953 -1.526 1.00 0.00 H new ATOM 880 N VAL A 60 10.676 -0.335 -2.527 1.00 0.00 N ATOM 881 CA VAL A 60 10.003 0.331 -3.629 1.00 0.00 C ATOM 882 C VAL A 60 10.966 1.322 -4.286 1.00 0.00 C ATOM 883 O VAL A 60 11.717 2.012 -3.598 1.00 0.00 O ATOM 884 CB VAL A 60 8.714 0.990 -3.134 1.00 0.00 C ATOM 885 CG1 VAL A 60 8.062 1.819 -4.242 1.00 0.00 C ATOM 886 CG2 VAL A 60 7.740 -0.055 -2.586 1.00 0.00 C ATOM 0 H VAL A 60 10.376 -0.034 -1.600 1.00 0.00 H new ATOM 0 HA VAL A 60 9.711 -0.392 -4.390 1.00 0.00 H new ATOM 0 HB VAL A 60 8.974 1.666 -2.319 1.00 0.00 H new ATOM 0 HG11 VAL A 60 7.148 2.277 -3.864 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.751 2.599 -4.566 1.00 0.00 H new ATOM 0 HG13 VAL A 60 7.822 1.173 -5.086 1.00 0.00 H new ATOM 0 HG21 VAL A 60 6.832 0.440 -2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.489 -0.766 -3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.204 -0.584 -1.753 1.00 0.00 H new ATOM 896 N ARG A 61 10.914 1.361 -5.609 1.00 0.00 N ATOM 897 CA ARG A 61 11.773 2.256 -6.366 1.00 0.00 C ATOM 898 C ARG A 61 11.182 3.667 -6.386 1.00 0.00 C ATOM 899 O ARG A 61 9.978 3.837 -6.569 1.00 0.00 O ATOM 900 CB ARG A 61 11.949 1.764 -7.804 1.00 0.00 C ATOM 901 CG ARG A 61 12.535 0.350 -7.832 1.00 0.00 C ATOM 902 CD ARG A 61 13.202 0.060 -9.178 1.00 0.00 C ATOM 903 NE ARG A 61 14.121 -1.093 -9.049 1.00 0.00 N ATOM 904 CZ ARG A 61 15.303 -1.045 -8.420 1.00 0.00 C ATOM 905 NH1 ARG A 61 15.717 0.100 -7.859 1.00 0.00 N ATOM 906 NH2 ARG A 61 16.071 -2.141 -8.352 1.00 0.00 N ATOM 0 H ARG A 61 10.290 0.787 -6.177 1.00 0.00 H new ATOM 0 HA ARG A 61 12.747 2.273 -5.878 1.00 0.00 H new ATOM 0 HB2 ARG A 61 10.987 1.773 -8.316 1.00 0.00 H new ATOM 0 HB3 ARG A 61 12.605 2.444 -8.347 1.00 0.00 H new ATOM 0 HG2 ARG A 61 13.264 0.239 -7.029 1.00 0.00 H new ATOM 0 HG3 ARG A 61 11.745 -0.379 -7.649 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.443 -0.152 -9.931 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.752 0.938 -9.517 1.00 0.00 H new ATOM 0 HE ARG A 61 13.837 -1.980 -9.465 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.132 0.934 -7.911 1.00 0.00 H new ATOM 0 HH12 ARG A 61 16.617 0.137 -7.380 1.00 0.00 H new ATOM 0 HH21 ARG A 61 15.756 -3.012 -8.779 1.00 0.00 H new ATOM 0 HH22 ARG A 61 16.971 -2.104 -7.873 1.00 0.00 H new ATOM 920 N ARG A 62 12.058 4.643 -6.195 1.00 0.00 N ATOM 921 CA ARG A 62 11.638 6.034 -6.189 1.00 0.00 C ATOM 922 C ARG A 62 10.626 6.288 -7.307 1.00 0.00 C ATOM 923 O ARG A 62 9.537 6.803 -7.058 1.00 0.00 O ATOM 924 CB ARG A 62 12.834 6.971 -6.371 1.00 0.00 C ATOM 925 CG ARG A 62 12.445 8.421 -6.077 1.00 0.00 C ATOM 926 CD ARG A 62 13.407 9.396 -6.759 1.00 0.00 C ATOM 927 NE ARG A 62 12.894 10.779 -6.640 1.00 0.00 N ATOM 928 CZ ARG A 62 13.455 11.842 -7.233 1.00 0.00 C ATOM 929 NH1 ARG A 62 14.550 11.686 -7.990 1.00 0.00 N ATOM 930 NH2 ARG A 62 12.920 13.060 -7.070 1.00 0.00 N ATOM 0 H ARG A 62 13.056 4.498 -6.043 1.00 0.00 H new ATOM 0 HA ARG A 62 11.176 6.236 -5.223 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.643 6.666 -5.707 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.211 6.892 -7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 62 11.428 8.606 -6.423 1.00 0.00 H new ATOM 0 HG3 ARG A 62 12.451 8.592 -5.000 1.00 0.00 H new ATOM 0 HD2 ARG A 62 14.394 9.325 -6.302 1.00 0.00 H new ATOM 0 HD3 ARG A 62 13.522 9.131 -7.810 1.00 0.00 H new ATOM 0 HE ARG A 62 12.061 10.933 -6.071 1.00 0.00 H new ATOM 0 HH11 ARG A 62 14.956 10.759 -8.115 1.00 0.00 H new ATOM 0 HH12 ARG A 62 14.977 12.495 -8.442 1.00 0.00 H new ATOM 0 HH21 ARG A 62 12.086 13.178 -6.495 1.00 0.00 H new ATOM 0 HH22 ARG A 62 13.347 13.869 -7.521 1.00 0.00 H new ATOM 944 N GLN A 63 11.021 5.916 -8.516 1.00 0.00 N ATOM 945 CA GLN A 63 10.162 6.097 -9.673 1.00 0.00 C ATOM 946 C GLN A 63 8.812 5.415 -9.444 1.00 0.00 C ATOM 947 O GLN A 63 7.763 6.002 -9.706 1.00 0.00 O ATOM 948 CB GLN A 63 10.833 5.570 -10.943 1.00 0.00 C ATOM 949 CG GLN A 63 10.567 4.074 -11.124 1.00 0.00 C ATOM 950 CD GLN A 63 11.229 3.549 -12.399 1.00 0.00 C ATOM 951 OE1 GLN A 63 11.231 4.190 -13.438 1.00 0.00 O ATOM 952 NE2 GLN A 63 11.790 2.351 -12.264 1.00 0.00 N ATOM 0 H GLN A 63 11.925 5.490 -8.719 1.00 0.00 H new ATOM 0 HA GLN A 63 9.990 7.165 -9.809 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.460 6.117 -11.809 1.00 0.00 H new ATOM 0 HB3 GLN A 63 11.907 5.748 -10.892 1.00 0.00 H new ATOM 0 HG2 GLN A 63 10.947 3.527 -10.261 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.493 3.895 -11.168 1.00 0.00 H new ATOM 0 HE21 GLN A 63 11.752 1.868 -11.366 1.00 0.00 H new ATOM 0 HE22 GLN A 63 12.258 1.915 -13.058 1.00 0.00 H new ATOM 961 N VAL A 64 8.881 4.184 -8.956 1.00 0.00 N ATOM 962 CA VAL A 64 7.677 3.416 -8.689 1.00 0.00 C ATOM 963 C VAL A 64 6.866 4.112 -7.594 1.00 0.00 C ATOM 964 O VAL A 64 5.672 4.356 -7.761 1.00 0.00 O ATOM 965 CB VAL A 64 8.045 1.974 -8.335 1.00 0.00 C ATOM 966 CG1 VAL A 64 6.791 1.134 -8.084 1.00 0.00 C ATOM 967 CG2 VAL A 64 8.915 1.346 -9.426 1.00 0.00 C ATOM 0 H VAL A 64 9.752 3.700 -8.739 1.00 0.00 H new ATOM 0 HA VAL A 64 7.049 3.368 -9.578 1.00 0.00 H new ATOM 0 HB VAL A 64 8.626 1.994 -7.413 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.081 0.113 -7.834 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.225 1.563 -7.257 1.00 0.00 H new ATOM 0 HG13 VAL A 64 6.173 1.126 -8.982 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.162 0.321 -9.149 1.00 0.00 H new ATOM 0 HG22 VAL A 64 8.371 1.346 -10.370 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.833 1.923 -9.537 1.00 0.00 H new ATOM 977 N LEU A 65 7.548 4.412 -6.498 1.00 0.00 N ATOM 978 CA LEU A 65 6.905 5.076 -5.376 1.00 0.00 C ATOM 979 C LEU A 65 6.309 6.403 -5.847 1.00 0.00 C ATOM 980 O LEU A 65 5.131 6.675 -5.619 1.00 0.00 O ATOM 981 CB LEU A 65 7.883 5.220 -4.208 1.00 0.00 C ATOM 982 CG LEU A 65 7.525 6.277 -3.160 1.00 0.00 C ATOM 983 CD1 LEU A 65 6.290 5.859 -2.360 1.00 0.00 C ATOM 984 CD2 LEU A 65 8.721 6.577 -2.254 1.00 0.00 C ATOM 0 H LEU A 65 8.538 4.208 -6.363 1.00 0.00 H new ATOM 0 HA LEU A 65 6.079 4.473 -4.998 1.00 0.00 H new ATOM 0 HB2 LEU A 65 7.966 4.255 -3.708 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.868 5.456 -4.611 1.00 0.00 H new ATOM 0 HG LEU A 65 7.274 7.202 -3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.057 6.627 -1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.443 5.736 -3.035 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.488 4.916 -1.851 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.440 7.331 -1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.026 5.665 -1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.550 6.949 -2.857 1.00 0.00 H new ATOM 996 N LYS A 66 7.150 7.196 -6.495 1.00 0.00 N ATOM 997 CA LYS A 66 6.721 8.489 -7.000 1.00 0.00 C ATOM 998 C LYS A 66 5.504 8.299 -7.908 1.00 0.00 C ATOM 999 O LYS A 66 4.453 8.895 -7.676 1.00 0.00 O ATOM 1000 CB LYS A 66 7.886 9.213 -7.678 1.00 0.00 C ATOM 1001 CG LYS A 66 7.529 10.672 -7.969 1.00 0.00 C ATOM 1002 CD LYS A 66 8.790 11.530 -8.093 1.00 0.00 C ATOM 1003 CE LYS A 66 9.227 11.655 -9.554 1.00 0.00 C ATOM 1004 NZ LYS A 66 8.637 12.865 -10.170 1.00 0.00 N ATOM 0 H LYS A 66 8.126 6.968 -6.682 1.00 0.00 H new ATOM 0 HA LYS A 66 6.409 9.134 -6.178 1.00 0.00 H new ATOM 0 HB2 LYS A 66 8.767 9.171 -7.038 1.00 0.00 H new ATOM 0 HB3 LYS A 66 8.143 8.705 -8.608 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.952 10.732 -8.892 1.00 0.00 H new ATOM 0 HG3 LYS A 66 6.897 11.062 -7.171 1.00 0.00 H new ATOM 0 HD2 LYS A 66 8.602 12.521 -7.680 1.00 0.00 H new ATOM 0 HD3 LYS A 66 9.595 11.087 -7.506 1.00 0.00 H new ATOM 0 HE2 LYS A 66 10.314 11.704 -9.612 1.00 0.00 H new ATOM 0 HE3 LYS A 66 8.918 10.769 -10.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 8.944 12.935 -11.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 7.600 12.803 -10.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 8.953 13.708 -9.650 1.00 0.00 H new ATOM 1018 N ILE A 67 5.686 7.466 -8.922 1.00 0.00 N ATOM 1019 CA ILE A 67 4.616 7.189 -9.865 1.00 0.00 C ATOM 1020 C ILE A 67 3.424 6.590 -9.116 1.00 0.00 C ATOM 1021 O ILE A 67 2.278 6.759 -9.530 1.00 0.00 O ATOM 1022 CB ILE A 67 5.125 6.313 -11.011 1.00 0.00 C ATOM 1023 CG1 ILE A 67 6.339 6.950 -11.691 1.00 0.00 C ATOM 1024 CG2 ILE A 67 4.005 6.009 -12.008 1.00 0.00 C ATOM 1025 CD1 ILE A 67 7.271 5.880 -12.264 1.00 0.00 C ATOM 0 H ILE A 67 6.559 6.974 -9.111 1.00 0.00 H new ATOM 0 HA ILE A 67 4.270 8.112 -10.330 1.00 0.00 H new ATOM 0 HB ILE A 67 5.452 5.361 -10.593 1.00 0.00 H new ATOM 0 HG12 ILE A 67 6.007 7.613 -12.490 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.882 7.564 -10.972 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.394 5.385 -12.813 1.00 0.00 H new ATOM 0 HG22 ILE A 67 3.197 5.483 -11.499 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.625 6.942 -12.424 1.00 0.00 H new ATOM 0 HD11 ILE A 67 8.125 6.360 -12.742 1.00 0.00 H new ATOM 0 HD12 ILE A 67 7.621 5.233 -11.459 1.00 0.00 H new ATOM 0 HD13 ILE A 67 6.731 5.284 -13.000 1.00 0.00 H new ATOM 1037 N TRP A 68 3.735 5.903 -8.027 1.00 0.00 N ATOM 1038 CA TRP A 68 2.703 5.278 -7.217 1.00 0.00 C ATOM 1039 C TRP A 68 1.916 6.387 -6.516 1.00 0.00 C ATOM 1040 O TRP A 68 0.693 6.450 -6.626 1.00 0.00 O ATOM 1041 CB TRP A 68 3.309 4.267 -6.242 1.00 0.00 C ATOM 1042 CG TRP A 68 2.294 3.641 -5.283 1.00 0.00 C ATOM 1043 CD1 TRP A 68 1.582 2.519 -5.454 1.00 0.00 C ATOM 1044 CD2 TRP A 68 1.905 4.150 -3.990 1.00 0.00 C ATOM 1045 NE1 TRP A 68 0.766 2.268 -4.370 1.00 0.00 N ATOM 1046 CE2 TRP A 68 0.968 3.292 -3.451 1.00 0.00 C ATOM 1047 CE3 TRP A 68 2.331 5.298 -3.299 1.00 0.00 C ATOM 1048 CZ2 TRP A 68 0.378 3.491 -2.198 1.00 0.00 C ATOM 1049 CZ3 TRP A 68 1.731 5.483 -2.047 1.00 0.00 C ATOM 1050 CH2 TRP A 68 0.787 4.628 -1.491 1.00 0.00 C ATOM 0 H TRP A 68 4.687 5.765 -7.687 1.00 0.00 H new ATOM 0 HA TRP A 68 2.017 4.705 -7.841 1.00 0.00 H new ATOM 0 HB2 TRP A 68 3.792 3.473 -6.812 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.087 4.761 -5.660 1.00 0.00 H new ATOM 0 HD1 TRP A 68 1.640 1.890 -6.330 1.00 0.00 H new ATOM 0 HE1 TRP A 68 0.131 1.477 -4.262 1.00 0.00 H new ATOM 0 HE3 TRP A 68 3.063 5.983 -3.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.353 2.805 -1.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 2.022 6.351 -1.474 1.00 0.00 H new ATOM 0 HH2 TRP A 68 0.371 4.840 -0.517 1.00 0.00 H new ATOM 1061 N MET A 69 2.650 7.234 -5.809 1.00 0.00 N ATOM 1062 CA MET A 69 2.036 8.337 -5.090 1.00 0.00 C ATOM 1063 C MET A 69 1.183 9.195 -6.027 1.00 0.00 C ATOM 1064 O MET A 69 0.040 9.519 -5.707 1.00 0.00 O ATOM 1065 CB MET A 69 3.127 9.204 -4.457 1.00 0.00 C ATOM 1066 CG MET A 69 3.793 8.478 -3.286 1.00 0.00 C ATOM 1067 SD MET A 69 4.356 9.662 -2.074 1.00 0.00 S ATOM 1068 CE MET A 69 6.061 9.829 -2.574 1.00 0.00 C ATOM 0 H MET A 69 3.664 7.178 -5.719 1.00 0.00 H new ATOM 0 HA MET A 69 1.390 7.926 -4.315 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.877 9.457 -5.207 1.00 0.00 H new ATOM 0 HB3 MET A 69 2.695 10.142 -4.110 1.00 0.00 H new ATOM 0 HG2 MET A 69 3.087 7.785 -2.829 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.634 7.886 -3.646 1.00 0.00 H new ATOM 0 HE1 MET A 69 6.532 10.627 -2.000 1.00 0.00 H new ATOM 0 HE2 MET A 69 6.587 8.892 -2.392 1.00 0.00 H new ATOM 0 HE3 MET A 69 6.107 10.071 -3.636 1.00 0.00 H new ATOM 1078 N HIS A 70 1.770 9.537 -7.164 1.00 0.00 N ATOM 1079 CA HIS A 70 1.077 10.350 -8.149 1.00 0.00 C ATOM 1080 C HIS A 70 -0.083 9.553 -8.748 1.00 0.00 C ATOM 1081 O HIS A 70 -0.926 10.110 -9.449 1.00 0.00 O ATOM 1082 CB HIS A 70 2.052 10.867 -9.209 1.00 0.00 C ATOM 1083 CG HIS A 70 1.497 11.983 -10.061 1.00 0.00 C ATOM 1084 ND1 HIS A 70 0.504 11.982 -10.996 1.00 0.00 N flip ATOM 1085 CD2 HIS A 70 1.972 13.282 -9.998 1.00 0.00 C flip ATOM 1086 CE1 HIS A 70 0.378 13.212 -11.477 1.00 0.00 C flip ATOM 1087 NE2 HIS A 70 1.288 14.020 -10.860 1.00 0.00 N flip ATOM 0 H HIS A 70 2.718 9.266 -7.425 1.00 0.00 H new ATOM 0 HA HIS A 70 0.655 11.232 -7.667 1.00 0.00 H new ATOM 0 HB2 HIS A 70 2.958 11.217 -8.715 1.00 0.00 H new ATOM 0 HB3 HIS A 70 2.342 10.039 -9.856 1.00 0.00 H new ATOM 0 HD1 HIS A 70 -0.049 11.172 -11.278 1.00 0.00 H new ATOM 0 HD2 HIS A 70 2.765 13.634 -9.355 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -0.329 13.523 -12.233 1.00 0.00 H new ATOM 1095 N ASN A 71 -0.088 8.262 -8.451 1.00 0.00 N ATOM 1096 CA ASN A 71 -1.130 7.382 -8.952 1.00 0.00 C ATOM 1097 C ASN A 71 -2.161 7.140 -7.847 1.00 0.00 C ATOM 1098 O ASN A 71 -3.245 6.620 -8.109 1.00 0.00 O ATOM 1099 CB ASN A 71 -0.555 6.027 -9.367 1.00 0.00 C ATOM 1100 CG ASN A 71 -0.342 5.962 -10.881 1.00 0.00 C ATOM 1101 OD1 ASN A 71 -0.954 5.177 -11.587 1.00 0.00 O ATOM 1102 ND2 ASN A 71 0.556 6.829 -11.339 1.00 0.00 N ATOM 0 H ASN A 71 0.614 7.804 -7.869 1.00 0.00 H new ATOM 0 HA ASN A 71 -1.587 7.860 -9.819 1.00 0.00 H new ATOM 0 HB2 ASN A 71 0.392 5.858 -8.855 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.231 5.231 -9.057 1.00 0.00 H new ATOM 0 HD21 ASN A 71 0.768 6.865 -12.336 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.033 7.459 -10.693 1.00 0.00 H new ATOM 1109 N ASN A 72 -1.787 7.527 -6.637 1.00 0.00 N ATOM 1110 CA ASN A 72 -2.665 7.359 -5.492 1.00 0.00 C ATOM 1111 C ASN A 72 -2.945 8.725 -4.864 1.00 0.00 C ATOM 1112 O ASN A 72 -3.213 8.819 -3.667 1.00 0.00 O ATOM 1113 CB ASN A 72 -2.017 6.472 -4.427 1.00 0.00 C ATOM 1114 CG ASN A 72 -1.804 5.051 -4.951 1.00 0.00 C ATOM 1115 OD1 ASN A 72 -0.536 4.763 -5.231 1.00 0.00 O flip ATOM 1116 ND2 ASN A 72 -2.729 4.268 -5.092 1.00 0.00 N flip ATOM 0 H ASN A 72 -0.887 7.957 -6.424 1.00 0.00 H new ATOM 0 HA ASN A 72 -3.586 6.891 -5.839 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -1.061 6.899 -4.126 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -2.648 6.445 -3.539 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -3.680 4.554 -4.858 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -2.552 3.327 -5.444 1.00 0.00 H new ATOM 1123 N LYS A 73 -2.874 9.751 -5.700 1.00 0.00 N ATOM 1124 CA LYS A 73 -3.117 11.108 -5.241 1.00 0.00 C ATOM 1125 C LYS A 73 -4.454 11.599 -5.800 1.00 0.00 C ATOM 1126 O LYS A 73 -4.870 11.184 -6.880 1.00 0.00 O ATOM 1127 CB LYS A 73 -1.934 12.012 -5.593 1.00 0.00 C ATOM 1128 CG LYS A 73 -1.928 12.351 -7.085 1.00 0.00 C ATOM 1129 CD LYS A 73 -1.471 13.792 -7.319 1.00 0.00 C ATOM 1130 CE LYS A 73 0.036 13.854 -7.578 1.00 0.00 C ATOM 1131 NZ LYS A 73 0.412 15.174 -8.133 1.00 0.00 N ATOM 0 H LYS A 73 -2.652 9.670 -6.692 1.00 0.00 H new ATOM 0 HA LYS A 73 -3.197 11.134 -4.154 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -1.987 12.930 -5.008 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -1.001 11.517 -5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -1.266 11.666 -7.614 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -2.927 12.211 -7.497 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -2.007 14.214 -8.169 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -1.720 14.402 -6.450 1.00 0.00 H new ATOM 0 HE2 LYS A 73 0.578 13.675 -6.650 1.00 0.00 H new ATOM 0 HE3 LYS A 73 0.325 13.065 -8.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 1.318 15.478 -7.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 0.506 15.102 -9.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -0.324 15.871 -7.900 1.00 0.00 H new