USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 314 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 39 MET CE :methyl -150:sc= -2.12! (180deg=-3.28!) USER MOD Set 1.2: A 61 MET CE :methyl -150:sc= -0.0422 (180deg=-0.744) USER MOD Single : A 35 GLN :FLIP amide:sc= -1.01 F(o=-2.2!,f=-1) USER MOD Single : A 37 THR OG1 : rot -20:sc= -0.805 USER MOD Single : A 44 ASN : amide:sc= -3.46 K(o=-3.5,f=-7.8!) USER MOD Single : A 47 THR OG1 : rot 86:sc= 0.0379 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN :FLIP amide:sc= -3.55! C(o=-4.2!,f=-3.6!) USER MOD Single : A 53 ASN : amide:sc= -3.38 K(o=-3.4,f=-13!) USER MOD Single : A 54 HIS : no HD1:sc= -0.419 X(o=-0.42,f=-0.22) USER MOD Single : A 55 MET CE :methyl -108:sc= -6.98! (180deg=-10.9!) USER MOD Single : A 56 SER OG : rot 140:sc= -2.31 USER MOD Single : A 59 GLN : amide:sc= -0.495 X(o=-0.49,f=-0.68) USER MOD Single : A 67 HIS : no HD1:sc= -4.42 K(o=-4.4,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 377 N VAL A 28 12.161 -5.539 6.341 1.00 0.00 N ATOM 378 CA VAL A 28 10.941 -5.490 5.554 1.00 0.00 C ATOM 379 C VAL A 28 10.719 -6.845 4.879 1.00 0.00 C ATOM 380 O VAL A 28 11.603 -7.701 4.892 1.00 0.00 O ATOM 381 CB VAL A 28 11.008 -4.330 4.558 1.00 0.00 C ATOM 382 CG1 VAL A 28 9.679 -4.167 3.817 1.00 0.00 C ATOM 383 CG2 VAL A 28 11.409 -3.030 5.257 1.00 0.00 C ATOM 0 HA VAL A 28 10.080 -5.302 6.195 1.00 0.00 H new ATOM 0 HB VAL A 28 11.776 -4.565 3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 28 9.753 -3.336 3.115 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.452 -5.083 3.272 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.884 -3.965 4.535 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.449 -2.222 4.527 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.675 -2.789 6.025 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.389 -3.152 5.718 1.00 0.00 H new ATOM 393 N ASP A 29 9.535 -6.998 4.306 1.00 0.00 N ATOM 394 CA ASP A 29 9.185 -8.234 3.628 1.00 0.00 C ATOM 395 C ASP A 29 9.564 -8.124 2.149 1.00 0.00 C ATOM 396 O ASP A 29 9.405 -7.067 1.541 1.00 0.00 O ATOM 397 CB ASP A 29 7.681 -8.503 3.712 1.00 0.00 C ATOM 398 CG ASP A 29 7.287 -9.981 3.689 1.00 0.00 C ATOM 399 OD1 ASP A 29 8.210 -10.817 3.792 1.00 0.00 O ATOM 400 OD2 ASP A 29 6.070 -10.242 3.570 1.00 0.00 O ATOM 0 H ASP A 29 8.805 -6.286 4.297 1.00 0.00 H new ATOM 0 HA ASP A 29 9.724 -9.048 4.113 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.297 -8.054 4.628 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.190 -7.998 2.880 1.00 0.00 H new ATOM 405 N GLU A 30 10.058 -9.231 1.614 1.00 0.00 N ATOM 406 CA GLU A 30 10.460 -9.272 0.218 1.00 0.00 C ATOM 407 C GLU A 30 9.271 -9.654 -0.666 1.00 0.00 C ATOM 408 O GLU A 30 9.043 -9.039 -1.706 1.00 0.00 O ATOM 409 CB GLU A 30 11.629 -10.238 0.013 1.00 0.00 C ATOM 410 CG GLU A 30 11.169 -11.691 0.143 1.00 0.00 C ATOM 411 CD GLU A 30 12.366 -12.639 0.244 1.00 0.00 C ATOM 412 OE1 GLU A 30 13.220 -12.383 1.119 1.00 0.00 O ATOM 413 OE2 GLU A 30 12.400 -13.597 -0.558 1.00 0.00 O ATOM 0 H GLU A 30 10.189 -10.106 2.122 1.00 0.00 H new ATOM 0 HA GLU A 30 10.798 -8.277 -0.072 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.069 -10.079 -0.972 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.408 -10.032 0.747 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.540 -11.799 1.026 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.558 -11.961 -0.719 1.00 0.00 H new ATOM 420 N ALA A 31 8.545 -10.669 -0.219 1.00 0.00 N ATOM 421 CA ALA A 31 7.385 -11.140 -0.957 1.00 0.00 C ATOM 422 C ALA A 31 6.501 -9.947 -1.325 1.00 0.00 C ATOM 423 O ALA A 31 6.157 -9.761 -2.491 1.00 0.00 O ATOM 424 CB ALA A 31 6.639 -12.184 -0.123 1.00 0.00 C ATOM 0 H ALA A 31 8.737 -11.178 0.644 1.00 0.00 H new ATOM 0 HA ALA A 31 7.690 -11.622 -1.886 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.769 -12.537 -0.676 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.302 -13.024 0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.314 -11.735 0.816 1.00 0.00 H new ATOM 430 N ALA A 32 6.157 -9.170 -0.308 1.00 0.00 N ATOM 431 CA ALA A 32 5.319 -8.001 -0.510 1.00 0.00 C ATOM 432 C ALA A 32 6.039 -7.016 -1.433 1.00 0.00 C ATOM 433 O ALA A 32 5.514 -6.644 -2.481 1.00 0.00 O ATOM 434 CB ALA A 32 4.971 -7.382 0.845 1.00 0.00 C ATOM 0 H ALA A 32 6.444 -9.328 0.658 1.00 0.00 H new ATOM 0 HA ALA A 32 4.382 -8.279 -0.992 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.342 -6.505 0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.435 -8.112 1.452 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.887 -7.088 1.357 1.00 0.00 H new ATOM 440 N LEU A 33 7.231 -6.621 -1.010 1.00 0.00 N ATOM 441 CA LEU A 33 8.029 -5.687 -1.785 1.00 0.00 C ATOM 442 C LEU A 33 7.956 -6.066 -3.266 1.00 0.00 C ATOM 443 O LEU A 33 7.716 -5.212 -4.118 1.00 0.00 O ATOM 444 CB LEU A 33 9.456 -5.618 -1.238 1.00 0.00 C ATOM 445 CG LEU A 33 10.416 -4.688 -1.983 1.00 0.00 C ATOM 446 CD1 LEU A 33 9.901 -3.248 -1.975 1.00 0.00 C ATOM 447 CD2 LEU A 33 11.833 -4.793 -1.414 1.00 0.00 C ATOM 0 H LEU A 33 7.663 -6.931 -0.140 1.00 0.00 H new ATOM 0 HA LEU A 33 7.628 -4.677 -1.694 1.00 0.00 H new ATOM 0 HB2 LEU A 33 9.410 -5.301 -0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 33 9.876 -6.624 -1.246 1.00 0.00 H new ATOM 0 HG LEU A 33 10.462 -5.008 -3.024 1.00 0.00 H new ATOM 0 HD11 LEU A 33 10.602 -2.608 -2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 33 8.927 -3.207 -2.462 1.00 0.00 H new ATOM 0 HD13 LEU A 33 9.807 -2.901 -0.946 1.00 0.00 H new ATOM 0 HD21 LEU A 33 12.495 -4.122 -1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.824 -4.514 -0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 33 12.191 -5.818 -1.515 1.00 0.00 H new ATOM 459 N ARG A 34 8.166 -7.348 -3.527 1.00 0.00 N ATOM 460 CA ARG A 34 8.127 -7.850 -4.889 1.00 0.00 C ATOM 461 C ARG A 34 6.808 -7.460 -5.561 1.00 0.00 C ATOM 462 O ARG A 34 6.806 -6.944 -6.678 1.00 0.00 O ATOM 463 CB ARG A 34 8.275 -9.373 -4.919 1.00 0.00 C ATOM 464 CG ARG A 34 9.287 -9.804 -5.983 1.00 0.00 C ATOM 465 CD ARG A 34 10.266 -10.837 -5.422 1.00 0.00 C ATOM 466 NE ARG A 34 11.489 -10.879 -6.254 1.00 0.00 N ATOM 467 CZ ARG A 34 12.441 -11.816 -6.143 1.00 0.00 C ATOM 468 NH1 ARG A 34 12.317 -12.793 -5.235 1.00 0.00 N ATOM 469 NH2 ARG A 34 13.517 -11.775 -6.941 1.00 0.00 N ATOM 0 H ARG A 34 8.364 -8.054 -2.818 1.00 0.00 H new ATOM 0 HA ARG A 34 8.961 -7.404 -5.431 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.596 -9.730 -3.941 1.00 0.00 H new ATOM 0 HB3 ARG A 34 7.308 -9.832 -5.124 1.00 0.00 H new ATOM 0 HG2 ARG A 34 8.762 -10.224 -6.841 1.00 0.00 H new ATOM 0 HG3 ARG A 34 9.837 -8.934 -6.341 1.00 0.00 H new ATOM 0 HD2 ARG A 34 10.524 -10.584 -4.394 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.797 -11.821 -5.400 1.00 0.00 H new ATOM 0 HE ARG A 34 11.615 -10.150 -6.956 1.00 0.00 H new ATOM 0 HH11 ARG A 34 11.498 -12.824 -4.628 1.00 0.00 H new ATOM 0 HH12 ARG A 34 13.042 -13.506 -5.151 1.00 0.00 H new ATOM 0 HH21 ARG A 34 13.611 -11.031 -7.632 1.00 0.00 H new ATOM 0 HH22 ARG A 34 14.242 -12.488 -6.857 1.00 0.00 H new ATOM 483 N GLN A 35 5.720 -7.721 -4.852 1.00 0.00 N ATOM 484 CA GLN A 35 4.398 -7.404 -5.366 1.00 0.00 C ATOM 485 C GLN A 35 4.367 -5.971 -5.902 1.00 0.00 C ATOM 486 O GLN A 35 4.048 -5.747 -7.068 1.00 0.00 O ATOM 487 CB GLN A 35 3.328 -7.611 -4.292 1.00 0.00 C ATOM 488 CG GLN A 35 3.351 -9.047 -3.766 1.00 0.00 C ATOM 489 CD GLN A 35 1.979 -9.708 -3.914 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.452 -10.123 -2.765 1.00 0.00 O flip ATOM 491 NE2 GLN A 35 1.434 -9.831 -4.998 1.00 0.00 N flip ATOM 0 H GLN A 35 5.726 -8.148 -3.926 1.00 0.00 H new ATOM 0 HA GLN A 35 4.176 -8.084 -6.189 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.494 -6.916 -3.469 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.345 -7.387 -4.705 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.098 -9.625 -4.310 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.648 -9.049 -2.717 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.894 -9.490 -5.842 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.518 -10.275 -5.061 1.00 0.00 H new ATOM 500 N LEU A 36 4.703 -5.037 -5.023 1.00 0.00 N ATOM 501 CA LEU A 36 4.717 -3.632 -5.393 1.00 0.00 C ATOM 502 C LEU A 36 5.655 -3.433 -6.586 1.00 0.00 C ATOM 503 O LEU A 36 5.210 -3.079 -7.677 1.00 0.00 O ATOM 504 CB LEU A 36 5.068 -2.763 -4.183 1.00 0.00 C ATOM 505 CG LEU A 36 4.006 -2.683 -3.085 1.00 0.00 C ATOM 506 CD1 LEU A 36 4.647 -2.422 -1.721 1.00 0.00 C ATOM 507 CD2 LEU A 36 2.941 -1.639 -3.427 1.00 0.00 C ATOM 0 H LEU A 36 4.967 -5.226 -4.056 1.00 0.00 H new ATOM 0 HA LEU A 36 3.725 -3.311 -5.710 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.990 -3.143 -3.743 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.276 -1.752 -4.534 1.00 0.00 H new ATOM 0 HG LEU A 36 3.503 -3.648 -3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.870 -2.370 -0.958 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.336 -3.232 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.192 -1.478 -1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.198 -1.602 -2.630 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.410 -0.661 -3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.455 -1.909 -4.364 1.00 0.00 H new ATOM 519 N THR A 37 6.935 -3.669 -6.337 1.00 0.00 N ATOM 520 CA THR A 37 7.938 -3.519 -7.377 1.00 0.00 C ATOM 521 C THR A 37 7.452 -4.152 -8.683 1.00 0.00 C ATOM 522 O THR A 37 7.729 -3.639 -9.766 1.00 0.00 O ATOM 523 CB THR A 37 9.247 -4.121 -6.861 1.00 0.00 C ATOM 524 OG1 THR A 37 8.934 -5.493 -6.638 1.00 0.00 O ATOM 525 CG2 THR A 37 9.627 -3.596 -5.475 1.00 0.00 C ATOM 0 H THR A 37 7.300 -3.963 -5.431 1.00 0.00 H new ATOM 0 HA THR A 37 8.114 -2.468 -7.608 1.00 0.00 H new ATOM 0 HB THR A 37 10.050 -3.901 -7.565 1.00 0.00 H new ATOM 0 HG1 THR A 37 7.963 -5.597 -6.551 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.563 -4.055 -5.156 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.749 -2.514 -5.517 1.00 0.00 H new ATOM 0 HG23 THR A 37 8.840 -3.845 -4.763 1.00 0.00 H new ATOM 533 N GLU A 38 6.735 -5.257 -8.537 1.00 0.00 N ATOM 534 CA GLU A 38 6.208 -5.964 -9.691 1.00 0.00 C ATOM 535 C GLU A 38 5.105 -5.141 -10.360 1.00 0.00 C ATOM 536 O GLU A 38 5.006 -5.110 -11.585 1.00 0.00 O ATOM 537 CB GLU A 38 5.695 -7.351 -9.296 1.00 0.00 C ATOM 538 CG GLU A 38 6.798 -8.402 -9.431 1.00 0.00 C ATOM 539 CD GLU A 38 6.468 -9.404 -10.540 1.00 0.00 C ATOM 540 OE1 GLU A 38 5.461 -10.126 -10.372 1.00 0.00 O ATOM 541 OE2 GLU A 38 7.230 -9.425 -11.530 1.00 0.00 O ATOM 0 H GLU A 38 6.507 -5.679 -7.637 1.00 0.00 H new ATOM 0 HA GLU A 38 7.016 -6.102 -10.409 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.332 -7.329 -8.268 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.849 -7.623 -9.927 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.747 -7.912 -9.649 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.921 -8.929 -8.485 1.00 0.00 H new ATOM 548 N MET A 39 4.305 -4.495 -9.525 1.00 0.00 N ATOM 549 CA MET A 39 3.213 -3.674 -10.021 1.00 0.00 C ATOM 550 C MET A 39 3.742 -2.489 -10.832 1.00 0.00 C ATOM 551 O MET A 39 3.389 -2.324 -11.998 1.00 0.00 O ATOM 552 CB MET A 39 2.387 -3.157 -8.841 1.00 0.00 C ATOM 553 CG MET A 39 1.238 -4.113 -8.515 1.00 0.00 C ATOM 554 SD MET A 39 -0.321 -3.373 -8.970 1.00 0.00 S ATOM 555 CE MET A 39 -0.406 -2.062 -7.762 1.00 0.00 C ATOM 0 H MET A 39 4.391 -4.523 -8.509 1.00 0.00 H new ATOM 0 HA MET A 39 2.590 -4.286 -10.673 1.00 0.00 H new ATOM 0 HB2 MET A 39 3.028 -3.042 -7.967 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.988 -2.170 -9.076 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.373 -5.053 -9.050 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.241 -4.349 -7.451 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.449 -1.850 -7.528 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.115 -2.369 -6.855 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.065 -1.165 -8.165 1.00 0.00 H new ATOM 565 N GLY A 40 4.581 -1.696 -10.182 1.00 0.00 N ATOM 566 CA GLY A 40 5.162 -0.531 -10.828 1.00 0.00 C ATOM 567 C GLY A 40 5.474 0.564 -9.807 1.00 0.00 C ATOM 568 O GLY A 40 4.975 1.683 -9.919 1.00 0.00 O ATOM 0 H GLY A 40 4.872 -1.837 -9.215 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.075 -0.818 -11.349 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.473 -0.146 -11.580 1.00 0.00 H new ATOM 572 N PHE A 41 6.299 0.204 -8.834 1.00 0.00 N ATOM 573 CA PHE A 41 6.684 1.143 -7.794 1.00 0.00 C ATOM 574 C PHE A 41 8.166 0.995 -7.443 1.00 0.00 C ATOM 575 O PHE A 41 8.746 -0.075 -7.621 1.00 0.00 O ATOM 576 CB PHE A 41 5.844 0.810 -6.559 1.00 0.00 C ATOM 577 CG PHE A 41 4.357 1.140 -6.710 1.00 0.00 C ATOM 578 CD1 PHE A 41 3.968 2.413 -6.987 1.00 0.00 C ATOM 579 CD2 PHE A 41 3.425 0.160 -6.566 1.00 0.00 C ATOM 580 CE1 PHE A 41 2.589 2.720 -7.128 1.00 0.00 C ATOM 581 CE2 PHE A 41 2.046 0.466 -6.707 1.00 0.00 C ATOM 582 CZ PHE A 41 1.657 1.740 -6.984 1.00 0.00 C ATOM 0 H PHE A 41 6.711 -0.725 -8.744 1.00 0.00 H new ATOM 0 HA PHE A 41 6.519 2.165 -8.135 1.00 0.00 H new ATOM 0 HB2 PHE A 41 5.949 -0.252 -6.336 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.242 1.356 -5.704 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.708 3.191 -7.100 1.00 0.00 H new ATOM 0 HD2 PHE A 41 3.734 -0.851 -6.344 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.280 3.731 -7.349 1.00 0.00 H new ATOM 0 HE2 PHE A 41 1.306 -0.312 -6.594 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.608 1.973 -7.090 1.00 0.00 H new ATOM 592 N PRO A 42 8.751 2.114 -6.938 1.00 0.00 N ATOM 593 CA PRO A 42 10.154 2.120 -6.561 1.00 0.00 C ATOM 594 C PRO A 42 10.371 1.371 -5.245 1.00 0.00 C ATOM 595 O PRO A 42 9.632 1.573 -4.282 1.00 0.00 O ATOM 596 CB PRO A 42 10.533 3.589 -6.478 1.00 0.00 C ATOM 597 CG PRO A 42 9.224 4.351 -6.355 1.00 0.00 C ATOM 598 CD PRO A 42 8.095 3.399 -6.714 1.00 0.00 C ATOM 0 HA PRO A 42 10.785 1.600 -7.281 1.00 0.00 H new ATOM 0 HB2 PRO A 42 11.177 3.778 -5.619 1.00 0.00 H new ATOM 0 HB3 PRO A 42 11.084 3.901 -7.365 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.096 4.729 -5.341 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.221 5.215 -7.020 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.361 3.334 -5.911 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.564 3.733 -7.605 1.00 0.00 H new ATOM 606 N GLU A 43 11.387 0.521 -5.245 1.00 0.00 N ATOM 607 CA GLU A 43 11.711 -0.259 -4.062 1.00 0.00 C ATOM 608 C GLU A 43 11.879 0.659 -2.850 1.00 0.00 C ATOM 609 O GLU A 43 11.287 0.419 -1.798 1.00 0.00 O ATOM 610 CB GLU A 43 12.967 -1.103 -4.289 1.00 0.00 C ATOM 611 CG GLU A 43 12.812 -2.494 -3.669 1.00 0.00 C ATOM 612 CD GLU A 43 14.178 -3.125 -3.391 1.00 0.00 C ATOM 613 OE1 GLU A 43 14.815 -3.556 -4.376 1.00 0.00 O ATOM 614 OE2 GLU A 43 14.554 -3.161 -2.199 1.00 0.00 O ATOM 0 H GLU A 43 11.997 0.355 -6.045 1.00 0.00 H new ATOM 0 HA GLU A 43 10.885 -0.942 -3.864 1.00 0.00 H new ATOM 0 HB2 GLU A 43 13.158 -1.197 -5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 43 13.831 -0.601 -3.853 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.245 -2.421 -2.741 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.242 -3.135 -4.342 1.00 0.00 H new ATOM 621 N ASN A 44 12.687 1.692 -3.037 1.00 0.00 N ATOM 622 CA ASN A 44 12.940 2.647 -1.972 1.00 0.00 C ATOM 623 C ASN A 44 11.619 3.005 -1.290 1.00 0.00 C ATOM 624 O ASN A 44 11.474 2.834 -0.080 1.00 0.00 O ATOM 625 CB ASN A 44 13.553 3.936 -2.522 1.00 0.00 C ATOM 626 CG ASN A 44 13.043 4.226 -3.935 1.00 0.00 C ATOM 627 OD1 ASN A 44 13.273 3.479 -4.872 1.00 0.00 O ATOM 628 ND2 ASN A 44 12.339 5.350 -4.036 1.00 0.00 N ATOM 0 H ASN A 44 13.175 1.889 -3.911 1.00 0.00 H new ATOM 0 HA ASN A 44 13.635 2.190 -1.267 1.00 0.00 H new ATOM 0 HB2 ASN A 44 13.307 4.770 -1.864 1.00 0.00 H new ATOM 0 HB3 ASN A 44 14.640 3.850 -2.534 1.00 0.00 H new ATOM 0 HD21 ASN A 44 11.955 5.632 -4.938 1.00 0.00 H new ATOM 0 HD22 ASN A 44 12.183 5.930 -3.212 1.00 0.00 H new ATOM 635 N ARG A 45 10.688 3.496 -2.095 1.00 0.00 N ATOM 636 CA ARG A 45 9.383 3.880 -1.584 1.00 0.00 C ATOM 637 C ARG A 45 8.605 2.642 -1.132 1.00 0.00 C ATOM 638 O ARG A 45 8.207 2.544 0.028 1.00 0.00 O ATOM 639 CB ARG A 45 8.572 4.623 -2.647 1.00 0.00 C ATOM 640 CG ARG A 45 9.194 5.987 -2.957 1.00 0.00 C ATOM 641 CD ARG A 45 8.425 6.700 -4.071 1.00 0.00 C ATOM 642 NE ARG A 45 9.372 7.255 -5.064 1.00 0.00 N ATOM 643 CZ ARG A 45 9.046 7.551 -6.329 1.00 0.00 C ATOM 644 NH1 ARG A 45 7.795 7.346 -6.764 1.00 0.00 N ATOM 645 NH2 ARG A 45 9.970 8.052 -7.160 1.00 0.00 N ATOM 0 H ARG A 45 10.812 3.637 -3.098 1.00 0.00 H new ATOM 0 HA ARG A 45 9.542 4.544 -0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.525 4.025 -3.557 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.547 4.757 -2.300 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.194 6.603 -2.058 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.235 5.857 -3.254 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.743 6.003 -4.557 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.816 7.500 -3.650 1.00 0.00 H new ATOM 0 HE ARG A 45 10.333 7.423 -4.766 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.091 6.965 -6.132 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.547 7.571 -7.727 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.922 8.208 -6.829 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.721 8.277 -8.123 1.00 0.00 H new ATOM 659 N ALA A 46 8.411 1.728 -2.072 1.00 0.00 N ATOM 660 CA ALA A 46 7.688 0.502 -1.784 1.00 0.00 C ATOM 661 C ALA A 46 8.097 -0.016 -0.404 1.00 0.00 C ATOM 662 O ALA A 46 7.243 -0.361 0.412 1.00 0.00 O ATOM 663 CB ALA A 46 7.954 -0.520 -2.892 1.00 0.00 C ATOM 0 H ALA A 46 8.742 1.813 -3.033 1.00 0.00 H new ATOM 0 HA ALA A 46 6.614 0.687 -1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.411 -1.440 -2.676 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.618 -0.117 -3.847 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.022 -0.732 -2.943 1.00 0.00 H new ATOM 669 N THR A 47 9.403 -0.053 -0.184 1.00 0.00 N ATOM 670 CA THR A 47 9.936 -0.522 1.083 1.00 0.00 C ATOM 671 C THR A 47 9.414 0.342 2.233 1.00 0.00 C ATOM 672 O THR A 47 8.717 -0.152 3.118 1.00 0.00 O ATOM 673 CB THR A 47 11.462 -0.536 0.978 1.00 0.00 C ATOM 674 OG1 THR A 47 11.750 -1.732 0.259 1.00 0.00 O ATOM 675 CG2 THR A 47 12.140 -0.745 2.334 1.00 0.00 C ATOM 0 H THR A 47 10.108 0.235 -0.863 1.00 0.00 H new ATOM 0 HA THR A 47 9.602 -1.536 1.302 1.00 0.00 H new ATOM 0 HB THR A 47 11.804 0.402 0.541 1.00 0.00 H new ATOM 0 HG1 THR A 47 11.706 -1.554 -0.704 1.00 0.00 H new ATOM 0 HG21 THR A 47 13.222 -0.747 2.203 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.858 0.062 3.010 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.824 -1.699 2.756 1.00 0.00 H new ATOM 683 N LYS A 48 9.771 1.617 2.183 1.00 0.00 N ATOM 684 CA LYS A 48 9.348 2.553 3.210 1.00 0.00 C ATOM 685 C LYS A 48 7.830 2.463 3.382 1.00 0.00 C ATOM 686 O LYS A 48 7.340 2.207 4.481 1.00 0.00 O ATOM 687 CB LYS A 48 9.847 3.963 2.888 1.00 0.00 C ATOM 688 CG LYS A 48 8.952 5.023 3.535 1.00 0.00 C ATOM 689 CD LYS A 48 9.386 6.431 3.123 1.00 0.00 C ATOM 690 CE LYS A 48 9.405 7.373 4.329 1.00 0.00 C ATOM 691 NZ LYS A 48 10.765 7.444 4.909 1.00 0.00 N ATOM 0 H LYS A 48 10.349 2.024 1.447 1.00 0.00 H new ATOM 0 HA LYS A 48 9.794 2.293 4.170 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.871 4.080 3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.866 4.108 1.808 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.915 4.857 3.242 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.995 4.928 4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 48 10.377 6.392 2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.705 6.818 2.365 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.080 8.368 4.026 1.00 0.00 H new ATOM 0 HE3 LYS A 48 8.700 7.023 5.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.761 8.087 5.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.061 6.496 5.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.430 7.799 4.192 1.00 0.00 H new ATOM 705 N ALA A 49 7.128 2.678 2.279 1.00 0.00 N ATOM 706 CA ALA A 49 5.676 2.624 2.295 1.00 0.00 C ATOM 707 C ALA A 49 5.224 1.381 3.063 1.00 0.00 C ATOM 708 O ALA A 49 4.419 1.477 3.988 1.00 0.00 O ATOM 709 CB ALA A 49 5.149 2.645 0.858 1.00 0.00 C ATOM 0 H ALA A 49 7.537 2.890 1.369 1.00 0.00 H new ATOM 0 HA ALA A 49 5.265 3.495 2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.060 2.604 0.869 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.473 3.562 0.365 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.538 1.784 0.315 1.00 0.00 H new ATOM 715 N LEU A 50 5.762 0.242 2.652 1.00 0.00 N ATOM 716 CA LEU A 50 5.424 -1.019 3.290 1.00 0.00 C ATOM 717 C LEU A 50 5.543 -0.865 4.808 1.00 0.00 C ATOM 718 O LEU A 50 4.576 -1.086 5.536 1.00 0.00 O ATOM 719 CB LEU A 50 6.276 -2.154 2.719 1.00 0.00 C ATOM 720 CG LEU A 50 5.727 -2.839 1.466 1.00 0.00 C ATOM 721 CD1 LEU A 50 6.797 -3.708 0.802 1.00 0.00 C ATOM 722 CD2 LEU A 50 4.460 -3.635 1.786 1.00 0.00 C ATOM 0 H LEU A 50 6.430 0.166 1.885 1.00 0.00 H new ATOM 0 HA LEU A 50 4.390 -1.289 3.076 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.265 -1.759 2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.407 -2.909 3.494 1.00 0.00 H new ATOM 0 HG LEU A 50 5.449 -2.066 0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.380 -4.183 -0.086 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.645 -3.086 0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.129 -4.475 1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.091 -4.112 0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.688 -4.399 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.697 -2.963 2.179 1.00 0.00 H new ATOM 734 N GLN A 51 6.737 -0.488 5.241 1.00 0.00 N ATOM 735 CA GLN A 51 6.995 -0.302 6.658 1.00 0.00 C ATOM 736 C GLN A 51 5.911 0.577 7.284 1.00 0.00 C ATOM 737 O GLN A 51 5.553 0.395 8.447 1.00 0.00 O ATOM 738 CB GLN A 51 8.385 0.293 6.890 1.00 0.00 C ATOM 739 CG GLN A 51 9.460 -0.527 6.173 1.00 0.00 C ATOM 740 CD GLN A 51 10.752 -0.572 6.991 1.00 0.00 C ATOM 741 OE1 GLN A 51 11.857 -0.442 6.263 1.00 0.00 O flip ATOM 742 NE2 GLN A 51 10.745 -0.716 8.202 1.00 0.00 N flip ATOM 0 H GLN A 51 7.537 -0.306 4.635 1.00 0.00 H new ATOM 0 HA GLN A 51 6.969 -1.278 7.143 1.00 0.00 H new ATOM 0 HB2 GLN A 51 8.408 1.322 6.531 1.00 0.00 H new ATOM 0 HB3 GLN A 51 8.598 0.323 7.959 1.00 0.00 H new ATOM 0 HG2 GLN A 51 9.097 -1.541 6.004 1.00 0.00 H new ATOM 0 HG3 GLN A 51 9.661 -0.093 5.193 1.00 0.00 H new ATOM 0 HE21 GLN A 51 9.859 -0.810 8.699 1.00 0.00 H new ATOM 0 HE22 GLN A 51 11.625 -0.742 8.718 1.00 0.00 H new ATOM 751 N LEU A 52 5.419 1.513 6.486 1.00 0.00 N ATOM 752 CA LEU A 52 4.383 2.421 6.947 1.00 0.00 C ATOM 753 C LEU A 52 3.018 1.745 6.807 1.00 0.00 C ATOM 754 O LEU A 52 2.075 2.087 7.520 1.00 0.00 O ATOM 755 CB LEU A 52 4.482 3.762 6.217 1.00 0.00 C ATOM 756 CG LEU A 52 5.688 4.634 6.575 1.00 0.00 C ATOM 757 CD1 LEU A 52 5.852 5.780 5.575 1.00 0.00 C ATOM 758 CD2 LEU A 52 5.590 5.139 8.016 1.00 0.00 C ATOM 0 H LEU A 52 5.719 1.662 5.523 1.00 0.00 H new ATOM 0 HA LEU A 52 4.520 2.648 8.004 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.504 3.568 5.145 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.575 4.331 6.419 1.00 0.00 H new ATOM 0 HG LEU A 52 6.586 4.020 6.510 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.716 6.384 5.852 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.000 5.372 4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.957 6.402 5.584 1.00 0.00 H new ATOM 0 HD21 LEU A 52 6.459 5.756 8.245 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.683 5.732 8.133 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.558 4.289 8.698 1.00 0.00 H new ATOM 770 N ASN A 53 2.955 0.796 5.884 1.00 0.00 N ATOM 771 CA ASN A 53 1.721 0.068 5.641 1.00 0.00 C ATOM 772 C ASN A 53 1.843 -1.342 6.222 1.00 0.00 C ATOM 773 O ASN A 53 1.398 -2.311 5.609 1.00 0.00 O ATOM 774 CB ASN A 53 1.443 -0.060 4.143 1.00 0.00 C ATOM 775 CG ASN A 53 0.937 1.263 3.563 1.00 0.00 C ATOM 776 OD1 ASN A 53 -0.145 1.354 3.008 1.00 0.00 O ATOM 777 ND2 ASN A 53 1.779 2.280 3.723 1.00 0.00 N ATOM 0 H ASN A 53 3.739 0.514 5.295 1.00 0.00 H new ATOM 0 HA ASN A 53 0.907 0.618 6.113 1.00 0.00 H new ATOM 0 HB2 ASN A 53 2.353 -0.363 3.625 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.703 -0.842 3.972 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.534 3.205 3.371 1.00 0.00 H new ATOM 0 HD22 ASN A 53 2.670 2.135 4.198 1.00 0.00 H new ATOM 784 N HIS A 54 2.449 -1.412 7.398 1.00 0.00 N ATOM 785 CA HIS A 54 2.636 -2.688 8.069 1.00 0.00 C ATOM 786 C HIS A 54 2.962 -3.768 7.035 1.00 0.00 C ATOM 787 O HIS A 54 2.477 -4.894 7.135 1.00 0.00 O ATOM 788 CB HIS A 54 1.416 -3.035 8.925 1.00 0.00 C ATOM 789 CG HIS A 54 1.759 -3.636 10.267 1.00 0.00 C ATOM 790 ND1 HIS A 54 0.806 -4.179 11.111 1.00 0.00 N ATOM 791 CD2 HIS A 54 2.959 -3.773 10.902 1.00 0.00 C ATOM 792 CE1 HIS A 54 1.416 -4.619 12.202 1.00 0.00 C ATOM 793 NE2 HIS A 54 2.750 -4.367 12.071 1.00 0.00 N ATOM 0 H HIS A 54 2.817 -0.606 7.904 1.00 0.00 H new ATOM 0 HA HIS A 54 3.481 -2.623 8.754 1.00 0.00 H new ATOM 0 HB2 HIS A 54 0.827 -2.132 9.083 1.00 0.00 H new ATOM 0 HB3 HIS A 54 0.786 -3.734 8.375 1.00 0.00 H new ATOM 0 HD2 HIS A 54 3.917 -3.453 10.519 1.00 0.00 H new ATOM 0 HE1 HIS A 54 0.940 -5.094 13.047 1.00 0.00 H new ATOM 0 HE2 HIS A 54 3.468 -4.597 12.758 1.00 0.00 H new ATOM 801 N MET A 55 3.780 -3.387 6.066 1.00 0.00 N ATOM 802 CA MET A 55 4.177 -4.309 5.015 1.00 0.00 C ATOM 803 C MET A 55 2.954 -4.857 4.277 1.00 0.00 C ATOM 804 O MET A 55 2.766 -6.070 4.196 1.00 0.00 O ATOM 805 CB MET A 55 4.968 -5.468 5.624 1.00 0.00 C ATOM 806 CG MET A 55 6.472 -5.273 5.418 1.00 0.00 C ATOM 807 SD MET A 55 7.293 -5.141 6.997 1.00 0.00 S ATOM 808 CE MET A 55 7.945 -3.484 6.869 1.00 0.00 C ATOM 0 H MET A 55 4.179 -2.452 5.986 1.00 0.00 H new ATOM 0 HA MET A 55 4.799 -3.770 4.300 1.00 0.00 H new ATOM 0 HB2 MET A 55 4.750 -5.542 6.689 1.00 0.00 H new ATOM 0 HB3 MET A 55 4.654 -6.407 5.168 1.00 0.00 H new ATOM 0 HG2 MET A 55 6.882 -6.111 4.855 1.00 0.00 H new ATOM 0 HG3 MET A 55 6.653 -4.374 4.829 1.00 0.00 H new ATOM 0 HE1 MET A 55 9.026 -3.528 6.735 1.00 0.00 H new ATOM 0 HE2 MET A 55 7.494 -2.980 6.014 1.00 0.00 H new ATOM 0 HE3 MET A 55 7.714 -2.931 7.779 1.00 0.00 H new ATOM 818 N SER A 56 2.154 -3.937 3.758 1.00 0.00 N ATOM 819 CA SER A 56 0.954 -4.314 3.030 1.00 0.00 C ATOM 820 C SER A 56 1.179 -4.140 1.526 1.00 0.00 C ATOM 821 O SER A 56 1.746 -3.139 1.091 1.00 0.00 O ATOM 822 CB SER A 56 -0.249 -3.486 3.485 1.00 0.00 C ATOM 823 OG SER A 56 -1.485 -4.102 3.132 1.00 0.00 O ATOM 0 H SER A 56 2.313 -2.932 3.827 1.00 0.00 H new ATOM 0 HA SER A 56 0.741 -5.362 3.241 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.207 -3.350 4.566 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.197 -2.494 3.036 1.00 0.00 H new ATOM 0 HG SER A 56 -2.124 -3.998 3.868 1.00 0.00 H new ATOM 829 N VAL A 57 0.723 -5.131 0.774 1.00 0.00 N ATOM 830 CA VAL A 57 0.867 -5.100 -0.672 1.00 0.00 C ATOM 831 C VAL A 57 -0.162 -4.134 -1.262 1.00 0.00 C ATOM 832 O VAL A 57 0.175 -3.296 -2.097 1.00 0.00 O ATOM 833 CB VAL A 57 0.752 -6.516 -1.239 1.00 0.00 C ATOM 834 CG1 VAL A 57 0.093 -6.502 -2.620 1.00 0.00 C ATOM 835 CG2 VAL A 57 2.120 -7.199 -1.291 1.00 0.00 C ATOM 0 H VAL A 57 0.254 -5.960 1.138 1.00 0.00 H new ATOM 0 HA VAL A 57 1.855 -4.732 -0.950 1.00 0.00 H new ATOM 0 HB VAL A 57 0.115 -7.094 -0.570 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.023 -7.521 -3.000 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.907 -6.075 -2.542 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.692 -5.900 -3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 57 2.010 -8.204 -1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.791 -6.622 -1.927 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.535 -7.258 -0.285 1.00 0.00 H new ATOM 845 N PRO A 58 -1.430 -4.288 -0.793 1.00 0.00 N ATOM 846 CA PRO A 58 -2.510 -3.439 -1.266 1.00 0.00 C ATOM 847 C PRO A 58 -2.416 -2.040 -0.654 1.00 0.00 C ATOM 848 O PRO A 58 -2.220 -1.058 -1.368 1.00 0.00 O ATOM 849 CB PRO A 58 -3.784 -4.172 -0.879 1.00 0.00 C ATOM 850 CG PRO A 58 -3.382 -5.166 0.199 1.00 0.00 C ATOM 851 CD PRO A 58 -1.866 -5.269 0.195 1.00 0.00 C ATOM 0 HA PRO A 58 -2.473 -3.272 -2.342 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.537 -3.477 -0.508 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -4.217 -4.683 -1.739 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -3.740 -4.837 1.175 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.831 -6.140 0.007 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -1.452 -5.051 1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -1.538 -6.273 -0.073 1.00 0.00 H new ATOM 859 N GLN A 59 -2.561 -1.993 0.662 1.00 0.00 N ATOM 860 CA GLN A 59 -2.495 -0.731 1.378 1.00 0.00 C ATOM 861 C GLN A 59 -1.358 0.133 0.828 1.00 0.00 C ATOM 862 O GLN A 59 -1.583 1.267 0.408 1.00 0.00 O ATOM 863 CB GLN A 59 -2.329 -0.961 2.882 1.00 0.00 C ATOM 864 CG GLN A 59 -3.602 -0.578 3.639 1.00 0.00 C ATOM 865 CD GLN A 59 -3.995 0.872 3.351 1.00 0.00 C ATOM 866 OE1 GLN A 59 -4.919 1.157 2.607 1.00 0.00 O ATOM 867 NE2 GLN A 59 -3.244 1.771 3.981 1.00 0.00 N ATOM 0 H GLN A 59 -2.724 -2.809 1.251 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.435 -0.201 1.226 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -2.091 -2.008 3.069 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.490 -0.372 3.253 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.416 -1.243 3.350 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.447 -0.711 4.710 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -2.485 1.465 4.590 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -3.427 2.767 3.855 1.00 0.00 H new ATOM 876 N ALA A 60 -0.162 -0.437 0.847 1.00 0.00 N ATOM 877 CA ALA A 60 1.010 0.267 0.355 1.00 0.00 C ATOM 878 C ALA A 60 0.643 1.031 -0.919 1.00 0.00 C ATOM 879 O ALA A 60 0.808 2.248 -0.986 1.00 0.00 O ATOM 880 CB ALA A 60 2.147 -0.732 0.128 1.00 0.00 C ATOM 0 H ALA A 60 0.021 -1.378 1.195 1.00 0.00 H new ATOM 0 HA ALA A 60 1.356 0.995 1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 60 3.027 -0.204 -0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 60 2.389 -1.228 1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 60 1.836 -1.476 -0.605 1.00 0.00 H new ATOM 886 N MET A 61 0.153 0.285 -1.898 1.00 0.00 N ATOM 887 CA MET A 61 -0.238 0.878 -3.166 1.00 0.00 C ATOM 888 C MET A 61 -0.889 2.246 -2.954 1.00 0.00 C ATOM 889 O MET A 61 -0.330 3.270 -3.343 1.00 0.00 O ATOM 890 CB MET A 61 -1.222 -0.050 -3.881 1.00 0.00 C ATOM 891 CG MET A 61 -1.216 0.202 -5.390 1.00 0.00 C ATOM 892 SD MET A 61 -2.889 0.223 -6.012 1.00 0.00 S ATOM 893 CE MET A 61 -3.459 -1.363 -5.422 1.00 0.00 C ATOM 0 H MET A 61 0.018 -0.724 -1.839 1.00 0.00 H new ATOM 0 HA MET A 61 0.657 1.013 -3.774 1.00 0.00 H new ATOM 0 HB2 MET A 61 -0.959 -1.089 -3.681 1.00 0.00 H new ATOM 0 HB3 MET A 61 -2.226 0.106 -3.487 1.00 0.00 H new ATOM 0 HG2 MET A 61 -0.727 1.152 -5.606 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.641 -0.575 -5.894 1.00 0.00 H new ATOM 0 HE1 MET A 61 -4.212 -1.756 -6.105 1.00 0.00 H new ATOM 0 HE2 MET A 61 -2.619 -2.056 -5.371 1.00 0.00 H new ATOM 0 HE3 MET A 61 -3.894 -1.247 -4.429 1.00 0.00 H new ATOM 903 N GLU A 62 -2.062 2.219 -2.338 1.00 0.00 N ATOM 904 CA GLU A 62 -2.794 3.445 -2.069 1.00 0.00 C ATOM 905 C GLU A 62 -1.862 4.501 -1.472 1.00 0.00 C ATOM 906 O GLU A 62 -1.872 5.655 -1.897 1.00 0.00 O ATOM 907 CB GLU A 62 -3.986 3.181 -1.147 1.00 0.00 C ATOM 908 CG GLU A 62 -5.264 2.947 -1.955 1.00 0.00 C ATOM 909 CD GLU A 62 -6.420 3.786 -1.407 1.00 0.00 C ATOM 910 OE1 GLU A 62 -6.705 3.639 -0.199 1.00 0.00 O ATOM 911 OE2 GLU A 62 -6.993 4.555 -2.209 1.00 0.00 O ATOM 0 H GLU A 62 -2.523 1.368 -2.018 1.00 0.00 H new ATOM 0 HA GLU A 62 -3.184 3.826 -3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.782 2.311 -0.523 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -4.126 4.029 -0.476 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.089 3.201 -3.000 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.530 1.890 -1.924 1.00 0.00 H new ATOM 918 N TRP A 63 -1.078 4.067 -0.495 1.00 0.00 N ATOM 919 CA TRP A 63 -0.142 4.961 0.165 1.00 0.00 C ATOM 920 C TRP A 63 0.796 5.533 -0.900 1.00 0.00 C ATOM 921 O TRP A 63 1.193 6.695 -0.823 1.00 0.00 O ATOM 922 CB TRP A 63 0.601 4.241 1.292 1.00 0.00 C ATOM 923 CG TRP A 63 1.582 5.130 2.059 1.00 0.00 C ATOM 924 CD1 TRP A 63 1.412 5.704 3.257 1.00 0.00 C ATOM 925 CD2 TRP A 63 2.901 5.527 1.627 1.00 0.00 C ATOM 926 NE1 TRP A 63 2.520 6.439 3.629 1.00 0.00 N ATOM 927 CE2 TRP A 63 3.454 6.327 2.606 1.00 0.00 C ATOM 928 CE3 TRP A 63 3.603 5.219 0.448 1.00 0.00 C ATOM 929 CZ2 TRP A 63 4.734 6.887 2.506 1.00 0.00 C ATOM 930 CZ3 TRP A 63 4.881 5.786 0.364 1.00 0.00 C ATOM 931 CH2 TRP A 63 5.452 6.594 1.341 1.00 0.00 C ATOM 0 H TRP A 63 -1.072 3.109 -0.145 1.00 0.00 H new ATOM 0 HA TRP A 63 -0.669 5.786 0.644 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -0.129 3.834 1.992 1.00 0.00 H new ATOM 0 HB3 TRP A 63 1.145 3.395 0.872 1.00 0.00 H new ATOM 0 HD1 TRP A 63 0.520 5.604 3.857 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.632 6.967 4.495 1.00 0.00 H new ATOM 0 HE3 TRP A 63 3.190 4.595 -0.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 5.145 7.511 3.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.464 5.581 -0.522 1.00 0.00 H new ATOM 0 HH2 TRP A 63 6.446 6.994 1.201 1.00 0.00 H new ATOM 942 N LEU A 64 1.124 4.691 -1.868 1.00 0.00 N ATOM 943 CA LEU A 64 2.008 5.098 -2.947 1.00 0.00 C ATOM 944 C LEU A 64 1.251 6.028 -3.897 1.00 0.00 C ATOM 945 O LEU A 64 1.861 6.827 -4.606 1.00 0.00 O ATOM 946 CB LEU A 64 2.611 3.873 -3.637 1.00 0.00 C ATOM 947 CG LEU A 64 3.804 3.225 -2.931 1.00 0.00 C ATOM 948 CD1 LEU A 64 4.078 1.827 -3.489 1.00 0.00 C ATOM 949 CD2 LEU A 64 5.040 4.124 -3.005 1.00 0.00 C ATOM 0 H LEU A 64 0.793 3.728 -1.928 1.00 0.00 H new ATOM 0 HA LEU A 64 2.854 5.662 -2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.829 3.122 -3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.922 4.162 -4.641 1.00 0.00 H new ATOM 0 HG LEU A 64 3.554 3.108 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 64 4.931 1.389 -2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 64 3.200 1.198 -3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.298 1.897 -4.554 1.00 0.00 H new ATOM 0 HD21 LEU A 64 5.873 3.640 -2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 64 5.303 4.296 -4.049 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.825 5.078 -2.523 1.00 0.00 H new ATOM 961 N ILE A 65 -0.067 5.894 -3.881 1.00 0.00 N ATOM 962 CA ILE A 65 -0.913 6.712 -4.732 1.00 0.00 C ATOM 963 C ILE A 65 -1.108 8.084 -4.083 1.00 0.00 C ATOM 964 O ILE A 65 -1.135 9.103 -4.772 1.00 0.00 O ATOM 965 CB ILE A 65 -2.225 5.987 -5.041 1.00 0.00 C ATOM 966 CG1 ILE A 65 -1.959 4.627 -5.690 1.00 0.00 C ATOM 967 CG2 ILE A 65 -3.146 6.860 -5.895 1.00 0.00 C ATOM 968 CD1 ILE A 65 -3.183 3.716 -5.574 1.00 0.00 C ATOM 0 H ILE A 65 -0.570 5.231 -3.291 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.433 6.879 -5.696 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.742 5.799 -4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.702 4.765 -6.740 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.102 4.153 -5.212 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -4.071 6.321 -6.100 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -3.374 7.781 -5.359 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.650 7.101 -6.835 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -2.968 2.756 -6.043 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -3.422 3.560 -4.522 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -4.032 4.182 -6.074 1.00 0.00 H new ATOM 980 N GLU A 66 -1.237 8.067 -2.765 1.00 0.00 N ATOM 981 CA GLU A 66 -1.428 9.297 -2.015 1.00 0.00 C ATOM 982 C GLU A 66 -0.104 10.053 -1.891 1.00 0.00 C ATOM 983 O GLU A 66 0.069 11.112 -2.493 1.00 0.00 O ATOM 984 CB GLU A 66 -2.028 9.011 -0.637 1.00 0.00 C ATOM 985 CG GLU A 66 -3.375 9.718 -0.468 1.00 0.00 C ATOM 986 CD GLU A 66 -3.184 11.226 -0.294 1.00 0.00 C ATOM 987 OE1 GLU A 66 -2.466 11.601 0.658 1.00 0.00 O ATOM 988 OE2 GLU A 66 -3.762 11.969 -1.116 1.00 0.00 O ATOM 0 H GLU A 66 -1.213 7.220 -2.197 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.133 9.926 -2.558 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -2.159 7.936 -0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -1.339 9.343 0.140 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.003 9.525 -1.338 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -3.897 9.311 0.398 1.00 0.00 H new ATOM 995 N HIS A 67 0.796 9.481 -1.105 1.00 0.00 N ATOM 996 CA HIS A 67 2.099 10.088 -0.894 1.00 0.00 C ATOM 997 C HIS A 67 2.725 10.443 -2.244 1.00 0.00 C ATOM 998 O HIS A 67 3.587 11.317 -2.323 1.00 0.00 O ATOM 999 CB HIS A 67 2.992 9.178 -0.048 1.00 0.00 C ATOM 1000 CG HIS A 67 2.683 9.216 1.430 1.00 0.00 C ATOM 1001 ND1 HIS A 67 3.620 9.571 2.383 1.00 0.00 N ATOM 1002 CD2 HIS A 67 1.531 8.940 2.106 1.00 0.00 C ATOM 1003 CE1 HIS A 67 3.048 9.507 3.577 1.00 0.00 C ATOM 1004 NE2 HIS A 67 1.753 9.115 3.403 1.00 0.00 N ATOM 0 H HIS A 67 0.649 8.603 -0.606 1.00 0.00 H new ATOM 0 HA HIS A 67 1.985 11.014 -0.331 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.890 8.153 -0.404 1.00 0.00 H new ATOM 0 HB3 HIS A 67 4.033 9.465 -0.199 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.596 8.631 1.661 1.00 0.00 H new ATOM 0 HE1 HIS A 67 3.524 9.727 4.521 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.068 8.979 4.147 1.00 0.00 H new