USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 408 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 Single : A 35 GLN : amide:sc= 0.292 K(o=0.29,f=-3!) USER MOD Single : A 42 THR OG1 : rot -24:sc= 0.639 USER MOD Single : A 47 TYR OH : rot 110:sc= 2.16 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -142:sc= 0.947 (180deg=0.18) USER MOD Single : A 56 SER OG : rot 180:sc= 0.00331 USER MOD Single : A 61 CYS SG : rot 25:sc= -12.2! USER MOD Single : A 64 GLN : amide:sc= -2.23! K(o=-2.2!,f=-1.7) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -2.74 K(o=-2.7,f=-2.2) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 375 N LEU A 31 8.839 3.490 -2.354 1.00 0.00 N ATOM 376 CA LEU A 31 7.700 3.842 -1.495 1.00 0.00 C ATOM 377 C LEU A 31 7.905 5.219 -0.861 1.00 0.00 C ATOM 378 O LEU A 31 8.830 5.419 -0.066 1.00 0.00 O ATOM 379 CB LEU A 31 7.487 2.770 -0.397 1.00 0.00 C ATOM 380 CG LEU A 31 6.462 1.643 -0.691 1.00 0.00 C ATOM 381 CD1 LEU A 31 5.258 2.144 -1.477 1.00 0.00 C ATOM 382 CD2 LEU A 31 7.111 0.479 -1.422 1.00 0.00 C ATOM 0 HA LEU A 31 6.807 3.878 -2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.450 2.304 -0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.176 3.279 0.515 1.00 0.00 H new ATOM 0 HG LEU A 31 6.106 1.295 0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.571 1.317 -1.657 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.749 2.921 -0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.591 2.553 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.365 -0.293 -1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.522 0.828 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.912 0.066 -0.809 1.00 0.00 H new ATOM 394 N TRP A 32 7.033 6.169 -1.237 1.00 0.00 N ATOM 395 CA TRP A 32 7.085 7.550 -0.727 1.00 0.00 C ATOM 396 C TRP A 32 5.682 8.170 -0.708 1.00 0.00 C ATOM 397 O TRP A 32 4.786 7.697 -1.410 1.00 0.00 O ATOM 398 CB TRP A 32 8.058 8.417 -1.567 1.00 0.00 C ATOM 399 CG TRP A 32 7.673 8.595 -3.015 1.00 0.00 C ATOM 400 CD1 TRP A 32 7.687 7.641 -3.991 1.00 0.00 C ATOM 401 CD2 TRP A 32 7.225 9.807 -3.645 1.00 0.00 C ATOM 402 NE1 TRP A 32 7.267 8.178 -5.182 1.00 0.00 N ATOM 403 CE2 TRP A 32 6.981 9.505 -4.998 1.00 0.00 C ATOM 404 CE3 TRP A 32 7.003 11.115 -3.198 1.00 0.00 C ATOM 405 CZ2 TRP A 32 6.528 10.460 -5.905 1.00 0.00 C ATOM 406 CZ3 TRP A 32 6.555 12.061 -4.101 1.00 0.00 C ATOM 407 CH2 TRP A 32 6.322 11.729 -5.440 1.00 0.00 C ATOM 0 H TRP A 32 6.276 6.003 -1.900 1.00 0.00 H new ATOM 0 HA TRP A 32 7.461 7.520 0.295 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.134 9.401 -1.104 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.050 7.967 -1.524 1.00 0.00 H new ATOM 0 HD1 TRP A 32 7.985 6.613 -3.847 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.182 7.671 -6.063 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.179 11.380 -2.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.346 10.207 -6.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 6.382 13.073 -3.767 1.00 0.00 H new ATOM 0 HH2 TRP A 32 5.972 12.491 -6.121 1.00 0.00 H new ATOM 418 N GLU A 33 5.507 9.247 0.079 1.00 0.00 N ATOM 419 CA GLU A 33 4.210 9.937 0.197 1.00 0.00 C ATOM 420 C GLU A 33 3.787 10.580 -1.133 1.00 0.00 C ATOM 421 O GLU A 33 4.458 11.485 -1.641 1.00 0.00 O ATOM 422 CB GLU A 33 4.275 10.998 1.301 1.00 0.00 C ATOM 423 CG GLU A 33 4.083 10.432 2.700 1.00 0.00 C ATOM 424 CD GLU A 33 4.271 11.477 3.783 1.00 0.00 C ATOM 425 OE1 GLU A 33 3.306 12.217 4.068 1.00 0.00 O1- ATOM 426 OE2 GLU A 33 5.384 11.557 4.345 1.00 0.00 O ATOM 0 H GLU A 33 6.250 9.659 0.644 1.00 0.00 H new ATOM 0 HA GLU A 33 3.459 9.191 0.458 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.239 11.503 1.252 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.510 11.752 1.115 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.083 10.006 2.781 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.790 9.618 2.859 1.00 0.00 H new ATOM 433 N GLY A 34 2.670 10.085 -1.683 1.00 0.00 N ATOM 434 CA GLY A 34 2.152 10.579 -2.951 1.00 0.00 C ATOM 435 C GLY A 34 2.614 9.732 -4.122 1.00 0.00 C ATOM 436 O GLY A 34 2.770 10.240 -5.237 1.00 0.00 O ATOM 0 H GLY A 34 2.112 9.342 -1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.063 10.589 -2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.476 11.609 -3.098 1.00 0.00 H new ATOM 440 N GLN A 35 2.832 8.439 -3.857 1.00 0.00 N ATOM 441 CA GLN A 35 3.282 7.498 -4.871 1.00 0.00 C ATOM 442 C GLN A 35 2.105 6.648 -5.343 1.00 0.00 C ATOM 443 O GLN A 35 1.480 5.947 -4.540 1.00 0.00 O ATOM 444 CB GLN A 35 4.430 6.626 -4.290 1.00 0.00 C ATOM 445 CG GLN A 35 4.588 5.228 -4.909 1.00 0.00 C ATOM 446 CD GLN A 35 5.886 5.043 -5.673 1.00 0.00 C ATOM 447 OE1 GLN A 35 6.323 5.919 -6.424 1.00 0.00 O ATOM 448 NE2 GLN A 35 6.499 3.883 -5.493 1.00 0.00 N ATOM 0 H GLN A 35 2.700 8.023 -2.935 1.00 0.00 H new ATOM 0 HA GLN A 35 3.671 8.034 -5.737 1.00 0.00 H new ATOM 0 HB2 GLN A 35 5.369 7.166 -4.414 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.267 6.512 -3.218 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.533 4.481 -4.117 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.751 5.041 -5.582 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.100 3.188 -4.862 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.370 3.685 -5.986 1.00 0.00 H new ATOM 457 N ASP A 36 1.802 6.717 -6.651 1.00 0.00 N ATOM 458 CA ASP A 36 0.716 5.919 -7.230 1.00 0.00 C ATOM 459 C ASP A 36 1.145 4.457 -7.239 1.00 0.00 C ATOM 460 O ASP A 36 2.054 4.060 -7.978 1.00 0.00 O ATOM 461 CB ASP A 36 0.353 6.397 -8.639 1.00 0.00 C ATOM 462 CG ASP A 36 -0.369 7.731 -8.632 1.00 0.00 C ATOM 463 OD1 ASP A 36 0.269 8.749 -8.289 1.00 0.00 O ATOM 464 OD2 ASP A 36 -1.571 7.759 -8.971 1.00 0.00 O1- ATOM 0 H ASP A 36 2.291 7.313 -7.319 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.181 6.037 -6.623 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.261 6.482 -9.235 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.276 5.649 -9.122 1.00 0.00 H new ATOM 469 N VAL A 37 0.482 3.674 -6.399 1.00 0.00 N ATOM 470 CA VAL A 37 0.810 2.266 -6.226 1.00 0.00 C ATOM 471 C VAL A 37 -0.301 1.335 -6.688 1.00 0.00 C ATOM 472 O VAL A 37 -1.432 1.761 -6.946 1.00 0.00 O ATOM 473 CB VAL A 37 1.116 1.944 -4.736 1.00 0.00 C ATOM 474 CG1 VAL A 37 2.447 2.550 -4.318 1.00 0.00 C ATOM 475 CG2 VAL A 37 -0.019 2.401 -3.799 1.00 0.00 C ATOM 0 H VAL A 37 -0.295 3.995 -5.821 1.00 0.00 H new ATOM 0 HA VAL A 37 1.689 2.095 -6.847 1.00 0.00 H new ATOM 0 HB VAL A 37 1.186 0.860 -4.645 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.642 2.313 -3.272 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.244 2.140 -4.938 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.410 3.632 -4.444 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.239 2.155 -2.769 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.156 3.478 -3.892 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.944 1.893 -4.073 1.00 0.00 H new ATOM 485 N LEU A 38 0.061 0.060 -6.782 1.00 0.00 N ATOM 486 CA LEU A 38 -0.860 -0.984 -7.163 1.00 0.00 C ATOM 487 C LEU A 38 -0.934 -2.000 -6.039 1.00 0.00 C ATOM 488 O LEU A 38 -0.047 -2.845 -5.867 1.00 0.00 O ATOM 489 CB LEU A 38 -0.420 -1.616 -8.485 1.00 0.00 C ATOM 490 CG LEU A 38 -0.538 -0.697 -9.706 1.00 0.00 C ATOM 491 CD1 LEU A 38 0.213 -1.279 -10.893 1.00 0.00 C ATOM 492 CD2 LEU A 38 -1.998 -0.463 -10.054 1.00 0.00 C ATOM 0 H LEU A 38 1.007 -0.271 -6.594 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.858 -0.575 -7.323 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.617 -1.940 -8.390 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.018 -2.510 -8.661 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.086 0.263 -9.459 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.116 -0.610 -11.748 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.267 -1.391 -10.638 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.204 -2.254 -11.145 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.065 0.192 -10.923 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.475 -1.416 -10.280 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.503 0.004 -9.209 1.00 0.00 H new ATOM 504 N ALA A 39 -2.010 -1.880 -5.269 1.00 0.00 N ATOM 505 CA ALA A 39 -2.266 -2.740 -4.130 1.00 0.00 C ATOM 506 C ALA A 39 -3.126 -3.927 -4.557 1.00 0.00 C ATOM 507 O ALA A 39 -4.325 -3.784 -4.818 1.00 0.00 O ATOM 508 CB ALA A 39 -2.938 -1.926 -3.031 1.00 0.00 C ATOM 0 H ALA A 39 -2.732 -1.176 -5.423 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.328 -3.136 -3.740 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.133 -2.567 -2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.283 -1.108 -2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.879 -1.520 -3.402 1.00 0.00 H new ATOM 514 N ARG A 40 -2.492 -5.097 -4.643 1.00 0.00 N ATOM 515 CA ARG A 40 -3.167 -6.328 -5.058 1.00 0.00 C ATOM 516 C ARG A 40 -4.141 -6.824 -3.985 1.00 0.00 C ATOM 517 O ARG A 40 -3.777 -6.932 -2.810 1.00 0.00 O ATOM 518 CB ARG A 40 -2.125 -7.406 -5.346 1.00 0.00 C ATOM 519 CG ARG A 40 -2.401 -8.228 -6.600 1.00 0.00 C ATOM 520 CD ARG A 40 -1.108 -8.697 -7.249 1.00 0.00 C ATOM 521 NE ARG A 40 -1.323 -9.848 -8.133 1.00 0.00 N ATOM 522 CZ ARG A 40 -1.338 -9.791 -9.473 1.00 0.00 C ATOM 523 NH1 ARG A 40 -1.149 -8.639 -10.116 1.00 0.00 N1+ ATOM 524 NH2 ARG A 40 -1.542 -10.898 -10.174 1.00 0.00 N ATOM 0 H ARG A 40 -1.502 -5.218 -4.428 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.742 -6.114 -5.959 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.148 -6.933 -5.444 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.069 -8.079 -4.490 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.016 -9.091 -6.344 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.971 -7.630 -7.311 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.671 -7.878 -7.820 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.389 -8.964 -6.474 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.472 -10.758 -7.697 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.989 -7.781 -9.588 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.164 -8.616 -11.136 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.686 -11.786 -9.694 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.555 -10.861 -11.193 1.00 0.00 H new ATOM 538 N TRP A 41 -5.374 -7.117 -4.408 1.00 0.00 N ATOM 539 CA TRP A 41 -6.417 -7.602 -3.501 1.00 0.00 C ATOM 540 C TRP A 41 -6.421 -9.139 -3.444 1.00 0.00 C ATOM 541 O TRP A 41 -5.910 -9.804 -4.350 1.00 0.00 O ATOM 542 CB TRP A 41 -7.786 -7.034 -3.932 1.00 0.00 C ATOM 543 CG TRP A 41 -8.902 -7.262 -2.941 1.00 0.00 C ATOM 544 CD1 TRP A 41 -10.057 -7.951 -3.168 1.00 0.00 C ATOM 545 CD2 TRP A 41 -8.976 -6.795 -1.581 1.00 0.00 C ATOM 546 NE1 TRP A 41 -10.840 -7.951 -2.039 1.00 0.00 N ATOM 547 CE2 TRP A 41 -10.200 -7.249 -1.052 1.00 0.00 C ATOM 548 CE3 TRP A 41 -8.128 -6.042 -0.757 1.00 0.00 C ATOM 549 CZ2 TRP A 41 -10.595 -6.976 0.256 1.00 0.00 C ATOM 550 CZ3 TRP A 41 -8.524 -5.773 0.540 1.00 0.00 C ATOM 551 CH2 TRP A 41 -9.746 -6.240 1.034 1.00 0.00 C ATOM 0 H TRP A 41 -5.675 -7.026 -5.378 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.209 -7.250 -2.491 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.683 -5.962 -4.102 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.067 -7.483 -4.885 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -10.318 -8.428 -4.101 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -11.751 -8.401 -1.950 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -7.182 -5.678 -1.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -11.539 -7.333 0.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -7.879 -5.192 1.183 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -10.025 -6.014 2.053 1.00 0.00 H new ATOM 562 N THR A 42 -7.006 -9.684 -2.365 1.00 0.00 N ATOM 563 CA THR A 42 -7.066 -11.141 -2.131 1.00 0.00 C ATOM 564 C THR A 42 -8.057 -11.882 -3.059 1.00 0.00 C ATOM 565 O THR A 42 -8.109 -13.116 -3.043 1.00 0.00 O ATOM 566 CB THR A 42 -7.387 -11.458 -0.634 1.00 0.00 C ATOM 567 OG1 THR A 42 -7.424 -12.876 -0.420 1.00 0.00 O ATOM 568 CG2 THR A 42 -8.712 -10.839 -0.171 1.00 0.00 C ATOM 0 H THR A 42 -7.450 -9.132 -1.631 1.00 0.00 H new ATOM 0 HA THR A 42 -6.073 -11.517 -2.376 1.00 0.00 H new ATOM 0 HB THR A 42 -6.588 -11.012 -0.042 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.621 -13.330 -1.266 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.885 -11.091 0.875 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.665 -9.756 -0.281 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.528 -11.230 -0.778 1.00 0.00 H new ATOM 576 N ASP A 43 -8.828 -11.132 -3.855 1.00 0.00 N ATOM 577 CA ASP A 43 -9.799 -11.730 -4.778 1.00 0.00 C ATOM 578 C ASP A 43 -9.205 -11.896 -6.187 1.00 0.00 C ATOM 579 O ASP A 43 -9.884 -12.383 -7.100 1.00 0.00 O ATOM 580 CB ASP A 43 -11.077 -10.882 -4.825 1.00 0.00 C ATOM 581 CG ASP A 43 -12.312 -11.702 -5.159 1.00 0.00 C ATOM 582 OD1 ASP A 43 -12.815 -12.409 -4.261 1.00 0.00 O ATOM 583 OD2 ASP A 43 -12.773 -11.636 -6.318 1.00 0.00 O1- ATOM 0 H ASP A 43 -8.798 -10.113 -3.879 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.050 -12.724 -4.408 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.220 -10.394 -3.861 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -10.958 -10.093 -5.568 1.00 0.00 H new ATOM 588 N GLY A 44 -7.935 -11.501 -6.346 1.00 0.00 N ATOM 589 CA GLY A 44 -7.260 -11.612 -7.633 1.00 0.00 C ATOM 590 C GLY A 44 -7.250 -10.311 -8.422 1.00 0.00 C ATOM 591 O GLY A 44 -6.532 -10.199 -9.419 1.00 0.00 O ATOM 0 H GLY A 44 -7.362 -11.105 -5.601 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.233 -11.938 -7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.749 -12.385 -8.226 1.00 0.00 H new ATOM 595 N LEU A 45 -8.047 -9.332 -7.974 1.00 0.00 N ATOM 596 CA LEU A 45 -8.139 -8.032 -8.639 1.00 0.00 C ATOM 597 C LEU A 45 -7.149 -7.030 -8.048 1.00 0.00 C ATOM 598 O LEU A 45 -6.858 -7.063 -6.849 1.00 0.00 O ATOM 599 CB LEU A 45 -9.560 -7.482 -8.528 1.00 0.00 C ATOM 600 CG LEU A 45 -10.598 -8.196 -9.394 1.00 0.00 C ATOM 601 CD1 LEU A 45 -11.815 -8.573 -8.566 1.00 0.00 C ATOM 602 CD2 LEU A 45 -10.998 -7.321 -10.569 1.00 0.00 C ATOM 0 H LEU A 45 -8.639 -9.420 -7.148 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.887 -8.178 -9.689 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -9.876 -7.540 -7.486 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.547 -6.426 -8.799 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.154 -9.112 -9.783 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.543 -9.080 -9.199 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.513 -9.238 -7.757 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.264 -7.672 -8.147 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.737 -7.843 -11.176 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.425 -6.389 -10.200 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.119 -7.103 -11.176 1.00 0.00 H new ATOM 614 N LEU A 46 -6.638 -6.147 -8.911 1.00 0.00 N ATOM 615 CA LEU A 46 -5.681 -5.112 -8.521 1.00 0.00 C ATOM 616 C LEU A 46 -6.408 -3.837 -8.069 1.00 0.00 C ATOM 617 O LEU A 46 -7.569 -3.618 -8.427 1.00 0.00 O ATOM 618 CB LEU A 46 -4.760 -4.802 -9.714 1.00 0.00 C ATOM 619 CG LEU A 46 -3.569 -3.882 -9.451 1.00 0.00 C ATOM 620 CD1 LEU A 46 -2.520 -4.559 -8.576 1.00 0.00 C ATOM 621 CD2 LEU A 46 -2.981 -3.470 -10.781 1.00 0.00 C ATOM 0 H LEU A 46 -6.878 -6.131 -9.902 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.087 -5.476 -7.682 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.379 -5.747 -10.102 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -5.366 -4.355 -10.502 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.908 -3.001 -8.906 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.688 -3.875 -8.410 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.964 -4.829 -7.618 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.157 -5.458 -9.073 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.128 -2.812 -10.614 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.654 -4.356 -11.325 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.736 -2.944 -11.365 1.00 0.00 H new ATOM 633 N TYR A 47 -5.694 -2.995 -7.309 1.00 0.00 N ATOM 634 CA TYR A 47 -6.239 -1.739 -6.789 1.00 0.00 C ATOM 635 C TYR A 47 -5.225 -0.617 -6.997 1.00 0.00 C ATOM 636 O TYR A 47 -4.039 -0.795 -6.710 1.00 0.00 O ATOM 637 CB TYR A 47 -6.551 -1.842 -5.277 1.00 0.00 C ATOM 638 CG TYR A 47 -7.735 -2.720 -4.838 1.00 0.00 C ATOM 639 CD1 TYR A 47 -8.622 -3.320 -5.734 1.00 0.00 C ATOM 640 CD2 TYR A 47 -7.962 -2.923 -3.480 1.00 0.00 C ATOM 641 CE1 TYR A 47 -9.684 -4.086 -5.291 1.00 0.00 C ATOM 642 CE2 TYR A 47 -9.020 -3.691 -3.033 1.00 0.00 C ATOM 643 CZ TYR A 47 -9.877 -4.268 -3.941 1.00 0.00 C ATOM 644 OH TYR A 47 -10.932 -5.031 -3.497 1.00 0.00 O ATOM 0 H TYR A 47 -4.725 -3.167 -7.040 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.163 -1.529 -7.327 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.657 -2.214 -4.777 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.728 -0.833 -4.904 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.475 -3.183 -6.795 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -7.297 -2.470 -2.760 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.359 -4.540 -6.001 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.174 -3.838 -1.974 1.00 0.00 H new ATOM 0 HH TYR A 47 -10.593 -5.868 -3.117 1.00 0.00 H new ATOM 654 N LEU A 48 -5.689 0.529 -7.500 1.00 0.00 N ATOM 655 CA LEU A 48 -4.817 1.683 -7.725 1.00 0.00 C ATOM 656 C LEU A 48 -4.956 2.668 -6.568 1.00 0.00 C ATOM 657 O LEU A 48 -6.071 2.981 -6.141 1.00 0.00 O ATOM 658 CB LEU A 48 -5.136 2.358 -9.077 1.00 0.00 C ATOM 659 CG LEU A 48 -4.323 3.623 -9.422 1.00 0.00 C ATOM 660 CD1 LEU A 48 -2.906 3.270 -9.861 1.00 0.00 C ATOM 661 CD2 LEU A 48 -5.028 4.426 -10.504 1.00 0.00 C ATOM 0 H LEU A 48 -6.664 0.682 -7.759 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.782 1.342 -7.767 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.981 1.626 -9.869 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.194 2.619 -9.087 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.252 4.231 -8.520 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.360 4.183 -10.097 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.397 2.740 -9.056 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.947 2.633 -10.745 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.443 5.315 -10.737 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.132 3.815 -11.401 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.015 4.724 -10.151 1.00 0.00 H new ATOM 673 N GLY A 49 -3.813 3.147 -6.075 1.00 0.00 N ATOM 674 CA GLY A 49 -3.815 4.082 -4.958 1.00 0.00 C ATOM 675 C GLY A 49 -2.615 5.008 -4.932 1.00 0.00 C ATOM 676 O GLY A 49 -1.768 4.966 -5.823 1.00 0.00 O ATOM 0 H GLY A 49 -2.887 2.905 -6.428 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.724 4.682 -5.000 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.848 3.519 -4.025 1.00 0.00 H new ATOM 680 N THR A 50 -2.578 5.866 -3.909 1.00 0.00 N ATOM 681 CA THR A 50 -1.480 6.810 -3.697 1.00 0.00 C ATOM 682 C THR A 50 -1.037 6.729 -2.247 1.00 0.00 C ATOM 683 O THR A 50 -1.862 6.791 -1.333 1.00 0.00 O ATOM 684 CB THR A 50 -1.849 8.267 -4.051 1.00 0.00 C ATOM 685 OG1 THR A 50 -3.124 8.326 -4.708 1.00 0.00 O ATOM 686 CG2 THR A 50 -0.780 8.876 -4.953 1.00 0.00 C ATOM 0 H THR A 50 -3.312 5.925 -3.203 1.00 0.00 H new ATOM 0 HA THR A 50 -0.671 6.526 -4.370 1.00 0.00 H new ATOM 0 HB THR A 50 -1.907 8.837 -3.123 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.339 9.258 -4.922 1.00 0.00 H new ATOM 0 HG21 THR A 50 -1.051 9.903 -5.196 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.180 8.866 -4.437 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.704 8.294 -5.871 1.00 0.00 H new ATOM 694 N ILE A 51 0.274 6.602 -2.050 1.00 0.00 N ATOM 695 CA ILE A 51 0.874 6.444 -0.717 1.00 0.00 C ATOM 696 C ILE A 51 0.645 7.645 0.204 1.00 0.00 C ATOM 697 O ILE A 51 1.080 8.762 -0.078 1.00 0.00 O ATOM 698 CB ILE A 51 2.396 6.113 -0.837 1.00 0.00 C ATOM 699 CG1 ILE A 51 2.587 4.824 -1.669 1.00 0.00 C ATOM 700 CG2 ILE A 51 3.083 5.975 0.536 1.00 0.00 C ATOM 701 CD1 ILE A 51 2.048 3.561 -1.007 1.00 0.00 C ATOM 0 H ILE A 51 0.956 6.605 -2.809 1.00 0.00 H new ATOM 0 HA ILE A 51 0.360 5.606 -0.246 1.00 0.00 H new ATOM 0 HB ILE A 51 2.874 6.952 -1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.095 4.952 -2.633 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.650 4.689 -1.869 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.139 5.745 0.393 1.00 0.00 H new ATOM 0 HG22 ILE A 51 2.987 6.911 1.087 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.610 5.172 1.101 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.224 2.705 -1.659 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.557 3.403 -0.056 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.978 3.670 -0.832 1.00 0.00 H new ATOM 713 N LYS A 52 -0.053 7.369 1.304 1.00 0.00 N ATOM 714 CA LYS A 52 -0.336 8.370 2.329 1.00 0.00 C ATOM 715 C LYS A 52 0.690 8.268 3.462 1.00 0.00 C ATOM 716 O LYS A 52 1.051 9.278 4.071 1.00 0.00 O ATOM 717 CB LYS A 52 -1.751 8.187 2.882 1.00 0.00 C ATOM 718 CG LYS A 52 -2.492 9.498 3.098 1.00 0.00 C ATOM 719 CD LYS A 52 -3.929 9.263 3.534 1.00 0.00 C ATOM 720 CE LYS A 52 -4.520 10.498 4.196 1.00 0.00 C ATOM 721 NZ LYS A 52 -4.123 10.605 5.627 1.00 0.00 N1+ ATOM 0 H LYS A 52 -0.437 6.447 1.509 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.267 9.359 1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.323 7.564 2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.696 7.650 3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.974 10.089 3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.481 10.079 2.176 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.533 8.989 2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.967 8.423 4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.192 11.389 3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.607 10.464 4.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.546 11.460 6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.458 9.767 6.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.087 10.663 5.696 1.00 0.00 H new ATOM 735 N LYS A 53 1.152 7.032 3.732 1.00 0.00 N ATOM 736 CA LYS A 53 2.144 6.769 4.776 1.00 0.00 C ATOM 737 C LYS A 53 3.133 5.696 4.312 1.00 0.00 C ATOM 738 O LYS A 53 2.848 4.943 3.376 1.00 0.00 O ATOM 739 CB LYS A 53 1.447 6.314 6.059 1.00 0.00 C ATOM 740 CG LYS A 53 2.075 6.844 7.352 1.00 0.00 C ATOM 741 CD LYS A 53 2.539 5.712 8.268 1.00 0.00 C ATOM 742 CE LYS A 53 1.365 4.982 8.914 1.00 0.00 C ATOM 743 NZ LYS A 53 1.767 3.660 9.469 1.00 0.00 N1+ ATOM 0 H LYS A 53 0.846 6.197 3.232 1.00 0.00 H new ATOM 0 HA LYS A 53 2.692 7.690 4.975 1.00 0.00 H new ATOM 0 HB2 LYS A 53 0.405 6.630 6.022 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.449 5.224 6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 53 2.923 7.484 7.108 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.350 7.464 7.880 1.00 0.00 H new ATOM 0 HD2 LYS A 53 3.136 5.003 7.694 1.00 0.00 H new ATOM 0 HD3 LYS A 53 3.186 6.117 9.046 1.00 0.00 H new ATOM 0 HE2 LYS A 53 0.949 5.598 9.711 1.00 0.00 H new ATOM 0 HE3 LYS A 53 0.576 4.840 8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 1.007 2.969 9.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.636 3.336 8.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 1.939 3.750 10.491 1.00 0.00 H new ATOM 757 N VAL A 54 4.285 5.622 4.985 1.00 0.00 N ATOM 758 CA VAL A 54 5.333 4.651 4.641 1.00 0.00 C ATOM 759 C VAL A 54 5.931 4.016 5.902 1.00 0.00 C ATOM 760 O VAL A 54 6.243 4.708 6.876 1.00 0.00 O ATOM 761 CB VAL A 54 6.469 5.302 3.781 1.00 0.00 C ATOM 762 CG1 VAL A 54 7.643 4.347 3.563 1.00 0.00 C ATOM 763 CG2 VAL A 54 5.934 5.759 2.428 1.00 0.00 C ATOM 0 H VAL A 54 4.518 6.225 5.774 1.00 0.00 H new ATOM 0 HA VAL A 54 4.860 3.872 4.044 1.00 0.00 H new ATOM 0 HB VAL A 54 6.828 6.165 4.341 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.407 4.840 2.962 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.066 4.065 4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.294 3.454 3.045 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.742 6.207 1.850 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.533 4.902 1.887 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.144 6.495 2.579 1.00 0.00 H new ATOM 773 N ASP A 55 6.078 2.690 5.851 1.00 0.00 N ATOM 774 CA ASP A 55 6.658 1.908 6.941 1.00 0.00 C ATOM 775 C ASP A 55 7.854 1.101 6.418 1.00 0.00 C ATOM 776 O ASP A 55 7.724 -0.076 6.056 1.00 0.00 O ATOM 777 CB ASP A 55 5.598 0.983 7.562 1.00 0.00 C ATOM 778 CG ASP A 55 5.047 1.527 8.865 1.00 0.00 C ATOM 779 OD1 ASP A 55 5.792 1.531 9.868 1.00 0.00 O1- ATOM 780 OD2 ASP A 55 3.872 1.948 8.884 1.00 0.00 O ATOM 0 H ASP A 55 5.796 2.128 5.048 1.00 0.00 H new ATOM 0 HA ASP A 55 7.008 2.584 7.721 1.00 0.00 H new ATOM 0 HB2 ASP A 55 4.780 0.846 6.854 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.036 0.000 7.738 1.00 0.00 H new ATOM 785 N SER A 56 9.022 1.758 6.367 1.00 0.00 N ATOM 786 CA SER A 56 10.266 1.137 5.877 1.00 0.00 C ATOM 787 C SER A 56 10.903 0.183 6.904 1.00 0.00 C ATOM 788 O SER A 56 11.947 -0.421 6.631 1.00 0.00 O ATOM 789 CB SER A 56 11.268 2.229 5.484 1.00 0.00 C ATOM 790 OG SER A 56 11.463 3.153 6.542 1.00 0.00 O ATOM 0 H SER A 56 9.133 2.728 6.662 1.00 0.00 H new ATOM 0 HA SER A 56 10.004 0.535 5.007 1.00 0.00 H new ATOM 0 HB2 SER A 56 12.221 1.772 5.217 1.00 0.00 H new ATOM 0 HB3 SER A 56 10.908 2.755 4.600 1.00 0.00 H new ATOM 0 HG SER A 56 12.108 3.837 6.264 1.00 0.00 H new ATOM 796 N ALA A 57 10.262 0.043 8.073 1.00 0.00 N ATOM 797 CA ALA A 57 10.761 -0.834 9.137 1.00 0.00 C ATOM 798 C ALA A 57 10.193 -2.251 9.015 1.00 0.00 C ATOM 799 O ALA A 57 10.923 -3.231 9.189 1.00 0.00 O ATOM 800 CB ALA A 57 10.433 -0.243 10.502 1.00 0.00 C ATOM 0 H ALA A 57 9.395 0.528 8.304 1.00 0.00 H new ATOM 0 HA ALA A 57 11.843 -0.905 9.031 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.808 -0.903 11.284 1.00 0.00 H new ATOM 0 HB2 ALA A 57 10.903 0.736 10.597 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.353 -0.138 10.603 1.00 0.00 H new ATOM 806 N ARG A 58 8.892 -2.345 8.718 1.00 0.00 N ATOM 807 CA ARG A 58 8.212 -3.636 8.573 1.00 0.00 C ATOM 808 C ARG A 58 7.859 -3.933 7.106 1.00 0.00 C ATOM 809 O ARG A 58 7.111 -4.875 6.817 1.00 0.00 O ATOM 810 CB ARG A 58 6.945 -3.656 9.441 1.00 0.00 C ATOM 811 CG ARG A 58 7.125 -4.359 10.782 1.00 0.00 C ATOM 812 CD ARG A 58 6.730 -5.827 10.702 1.00 0.00 C ATOM 813 NE ARG A 58 7.441 -6.643 11.692 1.00 0.00 N ATOM 814 CZ ARG A 58 8.348 -7.585 11.397 1.00 0.00 C ATOM 815 NH1 ARG A 58 8.680 -7.855 10.136 1.00 0.00 N1+ ATOM 816 NH2 ARG A 58 8.930 -8.263 12.378 1.00 0.00 N ATOM 0 H ARG A 58 8.287 -1.537 8.573 1.00 0.00 H new ATOM 0 HA ARG A 58 8.895 -4.416 8.908 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.623 -2.630 9.620 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.145 -4.149 8.888 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.165 -4.278 11.099 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.521 -3.860 11.539 1.00 0.00 H new ATOM 0 HD2 ARG A 58 5.655 -5.922 10.858 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.941 -6.205 9.702 1.00 0.00 H new ATOM 0 HE ARG A 58 7.230 -6.482 12.677 1.00 0.00 H new ATOM 0 HH11 ARG A 58 8.242 -7.341 9.372 1.00 0.00 H new ATOM 0 HH12 ARG A 58 9.373 -8.576 9.934 1.00 0.00 H new ATOM 0 HH21 ARG A 58 8.686 -8.066 13.349 1.00 0.00 H new ATOM 0 HH22 ARG A 58 9.621 -8.981 12.161 1.00 0.00 H new ATOM 830 N GLU A 59 8.422 -3.131 6.172 1.00 0.00 N ATOM 831 CA GLU A 59 8.178 -3.274 4.714 1.00 0.00 C ATOM 832 C GLU A 59 6.684 -3.126 4.379 1.00 0.00 C ATOM 833 O GLU A 59 6.099 -3.933 3.644 1.00 0.00 O ATOM 834 CB GLU A 59 8.737 -4.612 4.181 1.00 0.00 C ATOM 835 CG GLU A 59 10.259 -4.658 4.115 1.00 0.00 C ATOM 836 CD GLU A 59 10.802 -4.155 2.790 1.00 0.00 C ATOM 837 OE1 GLU A 59 10.630 -4.856 1.771 1.00 0.00 O ATOM 838 OE2 GLU A 59 11.401 -3.058 2.774 1.00 0.00 O1- ATOM 0 H GLU A 59 9.057 -2.368 6.405 1.00 0.00 H new ATOM 0 HA GLU A 59 8.711 -2.467 4.212 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.385 -5.422 4.819 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.333 -4.793 3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 59 10.672 -4.056 4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.595 -5.682 4.276 1.00 0.00 H new ATOM 845 N VAL A 60 6.083 -2.069 4.934 1.00 0.00 N ATOM 846 CA VAL A 60 4.661 -1.765 4.731 1.00 0.00 C ATOM 847 C VAL A 60 4.482 -0.284 4.371 1.00 0.00 C ATOM 848 O VAL A 60 5.394 0.520 4.566 1.00 0.00 O ATOM 849 CB VAL A 60 3.800 -2.076 5.997 1.00 0.00 C ATOM 850 CG1 VAL A 60 2.349 -2.352 5.622 1.00 0.00 C ATOM 851 CG2 VAL A 60 4.357 -3.248 6.810 1.00 0.00 C ATOM 0 H VAL A 60 6.566 -1.401 5.535 1.00 0.00 H new ATOM 0 HA VAL A 60 4.318 -2.403 3.916 1.00 0.00 H new ATOM 0 HB VAL A 60 3.844 -1.185 6.623 1.00 0.00 H new ATOM 0 HG11 VAL A 60 1.774 -2.565 6.523 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.930 -1.479 5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 60 2.303 -3.210 4.951 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.722 -3.423 7.679 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.378 -4.144 6.190 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.368 -3.013 7.141 1.00 0.00 H new ATOM 861 N CYS A 61 3.309 0.055 3.817 1.00 0.00 N ATOM 862 CA CYS A 61 2.975 1.436 3.439 1.00 0.00 C ATOM 863 C CYS A 61 1.470 1.618 3.378 1.00 0.00 C ATOM 864 O CYS A 61 0.750 0.726 2.919 1.00 0.00 O ATOM 865 CB CYS A 61 3.573 1.819 2.080 1.00 0.00 C ATOM 866 SG CYS A 61 5.258 2.464 2.181 1.00 0.00 S ATOM 0 H CYS A 61 2.568 -0.617 3.619 1.00 0.00 H new ATOM 0 HA CYS A 61 3.403 2.086 4.203 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.567 0.943 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.935 2.568 1.611 1.00 0.00 H new ATOM 0 HG CYS A 61 5.830 2.015 3.259 1.00 0.00 H new ATOM 872 N LEU A 62 1.002 2.779 3.843 1.00 0.00 N ATOM 873 CA LEU A 62 -0.420 3.102 3.812 1.00 0.00 C ATOM 874 C LEU A 62 -0.711 3.891 2.551 1.00 0.00 C ATOM 875 O LEU A 62 0.030 4.816 2.211 1.00 0.00 O ATOM 876 CB LEU A 62 -0.852 3.908 5.049 1.00 0.00 C ATOM 877 CG LEU A 62 -2.213 3.534 5.691 1.00 0.00 C ATOM 878 CD1 LEU A 62 -3.316 3.322 4.645 1.00 0.00 C ATOM 879 CD2 LEU A 62 -2.071 2.303 6.577 1.00 0.00 C ATOM 0 H LEU A 62 1.590 3.509 4.245 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.988 2.172 3.819 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.078 3.803 5.809 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.886 4.962 4.772 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.516 4.380 6.308 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.248 3.062 5.147 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.455 4.239 4.072 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.029 2.514 3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.038 2.058 7.017 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.722 1.462 5.978 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.352 2.507 7.370 1.00 0.00 H new ATOM 891 N VAL A 63 -1.782 3.515 1.863 1.00 0.00 N ATOM 892 CA VAL A 63 -2.144 4.158 0.609 1.00 0.00 C ATOM 893 C VAL A 63 -3.639 4.466 0.541 1.00 0.00 C ATOM 894 O VAL A 63 -4.470 3.703 1.045 1.00 0.00 O ATOM 895 CB VAL A 63 -1.684 3.298 -0.630 1.00 0.00 C ATOM 896 CG1 VAL A 63 -1.035 1.986 -0.205 1.00 0.00 C ATOM 897 CG2 VAL A 63 -2.818 3.016 -1.603 1.00 0.00 C ATOM 0 H VAL A 63 -2.414 2.769 2.153 1.00 0.00 H new ATOM 0 HA VAL A 63 -1.614 5.110 0.571 1.00 0.00 H new ATOM 0 HB VAL A 63 -0.941 3.906 -1.146 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -0.734 1.426 -1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -0.158 2.196 0.408 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -1.748 1.397 0.372 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -2.443 2.421 -2.436 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -3.608 2.467 -1.091 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.216 3.958 -1.980 1.00 0.00 H new ATOM 907 N GLN A 64 -3.951 5.603 -0.088 1.00 0.00 N ATOM 908 CA GLN A 64 -5.329 6.039 -0.292 1.00 0.00 C ATOM 909 C GLN A 64 -5.776 5.555 -1.671 1.00 0.00 C ATOM 910 O GLN A 64 -5.006 5.624 -2.633 1.00 0.00 O ATOM 911 CB GLN A 64 -5.446 7.567 -0.188 1.00 0.00 C ATOM 912 CG GLN A 64 -6.858 8.068 0.125 1.00 0.00 C ATOM 913 CD GLN A 64 -6.904 8.964 1.349 1.00 0.00 C ATOM 914 OE1 GLN A 64 -6.305 10.040 1.370 1.00 0.00 O ATOM 915 NE2 GLN A 64 -7.621 8.525 2.376 1.00 0.00 N ATOM 0 H GLN A 64 -3.254 6.244 -0.468 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.970 5.616 0.482 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -4.767 7.920 0.588 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.115 8.010 -1.127 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -7.244 8.615 -0.735 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -7.516 7.213 0.281 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -8.101 7.627 2.316 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -7.692 9.085 3.225 1.00 0.00 H new ATOM 924 N PHE A 65 -7.011 5.079 -1.762 1.00 0.00 N ATOM 925 CA PHE A 65 -7.524 4.531 -3.010 1.00 0.00 C ATOM 926 C PHE A 65 -8.542 5.444 -3.692 1.00 0.00 C ATOM 927 O PHE A 65 -9.083 6.364 -3.073 1.00 0.00 O ATOM 928 CB PHE A 65 -8.099 3.144 -2.720 1.00 0.00 C ATOM 929 CG PHE A 65 -7.027 2.167 -2.310 1.00 0.00 C ATOM 930 CD1 PHE A 65 -6.568 2.106 -1.000 1.00 0.00 C ATOM 931 CD2 PHE A 65 -6.459 1.335 -3.245 1.00 0.00 C ATOM 932 CE1 PHE A 65 -5.567 1.224 -0.646 1.00 0.00 C ATOM 933 CE2 PHE A 65 -5.460 0.454 -2.897 1.00 0.00 C ATOM 934 CZ PHE A 65 -5.015 0.398 -1.598 1.00 0.00 C ATOM 0 H PHE A 65 -7.675 5.061 -0.988 1.00 0.00 H new ATOM 0 HA PHE A 65 -6.704 4.452 -3.724 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -8.845 3.218 -1.929 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -8.611 2.770 -3.607 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -6.999 2.755 -0.252 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -6.802 1.373 -4.268 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -5.218 1.182 0.375 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -5.026 -0.193 -3.645 1.00 0.00 H new ATOM 0 HZ PHE A 65 -4.232 -0.294 -1.324 1.00 0.00 H new ATOM 944 N GLU A 66 -8.784 5.166 -4.990 1.00 0.00 N ATOM 945 CA GLU A 66 -9.711 5.939 -5.836 1.00 0.00 C ATOM 946 C GLU A 66 -11.109 6.075 -5.222 1.00 0.00 C ATOM 947 O GLU A 66 -11.711 7.150 -5.297 1.00 0.00 O ATOM 948 CB GLU A 66 -9.813 5.294 -7.220 1.00 0.00 C ATOM 949 CG GLU A 66 -9.838 6.296 -8.372 1.00 0.00 C ATOM 950 CD GLU A 66 -8.462 6.840 -8.739 1.00 0.00 C ATOM 951 OE1 GLU A 66 -7.493 6.049 -8.795 1.00 0.00 O ATOM 952 OE2 GLU A 66 -8.361 8.061 -8.986 1.00 0.00 O1- ATOM 0 H GLU A 66 -8.337 4.392 -5.482 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.300 6.945 -5.918 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.969 4.619 -7.358 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -10.717 4.687 -7.261 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -10.276 5.818 -9.248 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -10.489 7.128 -8.104 1.00 0.00 H new ATOM 959 N ASP A 67 -11.622 4.989 -4.617 1.00 0.00 N ATOM 960 CA ASP A 67 -12.946 5.019 -3.991 1.00 0.00 C ATOM 961 C ASP A 67 -12.858 5.478 -2.512 1.00 0.00 C ATOM 962 O ASP A 67 -13.644 5.049 -1.659 1.00 0.00 O ATOM 963 CB ASP A 67 -13.611 3.639 -4.152 1.00 0.00 C ATOM 964 CG ASP A 67 -15.079 3.616 -3.754 1.00 0.00 C ATOM 965 OD1 ASP A 67 -15.911 4.140 -4.524 1.00 0.00 O ATOM 966 OD2 ASP A 67 -15.394 3.074 -2.674 1.00 0.00 O1- ATOM 0 H ASP A 67 -11.142 4.091 -4.551 1.00 0.00 H new ATOM 0 HA ASP A 67 -13.574 5.756 -4.492 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -13.521 3.321 -5.191 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -13.069 2.912 -3.548 1.00 0.00 H new ATOM 971 N ASP A 68 -11.884 6.380 -2.230 1.00 0.00 N ATOM 972 CA ASP A 68 -11.653 6.969 -0.887 1.00 0.00 C ATOM 973 C ASP A 68 -11.513 5.911 0.226 1.00 0.00 C ATOM 974 O ASP A 68 -12.276 5.905 1.202 1.00 0.00 O ATOM 975 CB ASP A 68 -12.759 7.985 -0.540 1.00 0.00 C ATOM 976 CG ASP A 68 -12.608 9.288 -1.301 1.00 0.00 C ATOM 977 OD1 ASP A 68 -13.169 9.395 -2.412 1.00 0.00 O1- ATOM 978 OD2 ASP A 68 -11.929 10.200 -0.786 1.00 0.00 O ATOM 0 H ASP A 68 -11.231 6.722 -2.935 1.00 0.00 H new ATOM 0 HA ASP A 68 -10.696 7.488 -0.939 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -13.732 7.548 -0.763 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -12.739 8.188 0.531 1.00 0.00 H new ATOM 983 N SER A 69 -10.533 5.018 0.064 1.00 0.00 N ATOM 984 CA SER A 69 -10.285 3.964 1.047 1.00 0.00 C ATOM 985 C SER A 69 -8.851 3.997 1.550 1.00 0.00 C ATOM 986 O SER A 69 -7.908 4.029 0.756 1.00 0.00 O ATOM 987 CB SER A 69 -10.582 2.582 0.453 1.00 0.00 C ATOM 988 OG SER A 69 -11.156 1.726 1.426 1.00 0.00 O ATOM 0 H SER A 69 -9.901 5.005 -0.736 1.00 0.00 H new ATOM 0 HA SER A 69 -10.954 4.147 1.888 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.261 2.684 -0.394 1.00 0.00 H new ATOM 0 HB3 SER A 69 -9.661 2.140 0.072 1.00 0.00 H new ATOM 0 HG SER A 69 -11.339 0.851 1.025 1.00 0.00 H new ATOM 994 N GLN A 70 -8.701 4.009 2.878 1.00 0.00 N ATOM 995 CA GLN A 70 -7.384 3.975 3.505 1.00 0.00 C ATOM 996 C GLN A 70 -7.097 2.529 3.889 1.00 0.00 C ATOM 997 O GLN A 70 -7.493 2.053 4.962 1.00 0.00 O ATOM 998 CB GLN A 70 -7.317 4.906 4.723 1.00 0.00 C ATOM 999 CG GLN A 70 -6.661 6.250 4.431 1.00 0.00 C ATOM 1000 CD GLN A 70 -5.144 6.184 4.427 1.00 0.00 C ATOM 1001 OE1 GLN A 70 -4.508 6.173 5.480 1.00 0.00 O ATOM 1002 NE2 GLN A 70 -4.558 6.138 3.236 1.00 0.00 N ATOM 0 H GLN A 70 -9.479 4.042 3.537 1.00 0.00 H new ATOM 0 HA GLN A 70 -6.626 4.336 2.809 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.327 5.078 5.094 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -6.765 4.408 5.520 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -7.005 6.613 3.463 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -6.985 6.976 5.177 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -5.125 6.149 2.388 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.541 6.091 3.169 1.00 0.00 H new ATOM 1011 N PHE A 71 -6.416 1.837 2.981 1.00 0.00 N ATOM 1012 CA PHE A 71 -6.114 0.424 3.144 1.00 0.00 C ATOM 1013 C PHE A 71 -4.610 0.181 3.213 1.00 0.00 C ATOM 1014 O PHE A 71 -3.861 0.592 2.322 1.00 0.00 O ATOM 1015 CB PHE A 71 -6.753 -0.335 1.963 1.00 0.00 C ATOM 1016 CG PHE A 71 -8.058 -1.062 2.247 1.00 0.00 C ATOM 1017 CD1 PHE A 71 -8.853 -0.780 3.361 1.00 0.00 C ATOM 1018 CD2 PHE A 71 -8.494 -2.037 1.366 1.00 0.00 C ATOM 1019 CE1 PHE A 71 -10.036 -1.459 3.579 1.00 0.00 C ATOM 1020 CE2 PHE A 71 -9.677 -2.718 1.581 1.00 0.00 C ATOM 1021 CZ PHE A 71 -10.447 -2.430 2.689 1.00 0.00 C ATOM 0 H PHE A 71 -6.060 2.241 2.115 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.526 0.062 4.086 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.928 0.376 1.156 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -6.030 -1.063 1.595 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.538 -0.021 4.061 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.899 -2.269 0.495 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.639 -1.230 4.445 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.999 -3.476 0.882 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.370 -2.964 2.859 1.00 0.00 H new ATOM 1031 N LEU A 72 -4.185 -0.494 4.293 1.00 0.00 N ATOM 1032 CA LEU A 72 -2.771 -0.816 4.527 1.00 0.00 C ATOM 1033 C LEU A 72 -2.302 -1.953 3.611 1.00 0.00 C ATOM 1034 O LEU A 72 -2.913 -3.025 3.576 1.00 0.00 O ATOM 1035 CB LEU A 72 -2.510 -1.143 6.028 1.00 0.00 C ATOM 1036 CG LEU A 72 -3.158 -2.413 6.658 1.00 0.00 C ATOM 1037 CD1 LEU A 72 -4.547 -2.701 6.103 1.00 0.00 C ATOM 1038 CD2 LEU A 72 -2.251 -3.624 6.485 1.00 0.00 C ATOM 0 H LEU A 72 -4.811 -0.830 5.025 1.00 0.00 H new ATOM 0 HA LEU A 72 -2.181 0.066 4.278 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.431 -1.225 6.162 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.839 -0.284 6.612 1.00 0.00 H new ATOM 0 HG LEU A 72 -3.278 -2.209 7.722 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.950 -3.596 6.577 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -5.203 -1.855 6.308 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -4.483 -2.858 5.026 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -2.723 -4.499 6.932 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.084 -3.805 5.423 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -1.296 -3.436 6.976 1.00 0.00 H new ATOM 1050 N VAL A 73 -1.227 -1.695 2.867 1.00 0.00 N ATOM 1051 CA VAL A 73 -0.678 -2.692 1.934 1.00 0.00 C ATOM 1052 C VAL A 73 0.800 -2.963 2.195 1.00 0.00 C ATOM 1053 O VAL A 73 1.535 -2.090 2.667 1.00 0.00 O ATOM 1054 CB VAL A 73 -0.848 -2.284 0.441 1.00 0.00 C ATOM 1055 CG1 VAL A 73 -1.028 -3.520 -0.439 1.00 0.00 C ATOM 1056 CG2 VAL A 73 -2.012 -1.312 0.248 1.00 0.00 C ATOM 0 H VAL A 73 -0.718 -0.811 2.888 1.00 0.00 H new ATOM 0 HA VAL A 73 -1.257 -3.597 2.117 1.00 0.00 H new ATOM 0 HB VAL A 73 0.063 -1.769 0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -1.145 -3.213 -1.478 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -0.152 -4.163 -0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -1.915 -4.067 -0.120 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -2.097 -1.052 -0.807 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -2.937 -1.781 0.582 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.832 -0.409 0.831 1.00 0.00 H new ATOM 1066 N LEU A 74 1.210 -4.194 1.872 1.00 0.00 N ATOM 1067 CA LEU A 74 2.593 -4.645 2.033 1.00 0.00 C ATOM 1068 C LEU A 74 3.399 -4.340 0.776 1.00 0.00 C ATOM 1069 O LEU A 74 2.859 -4.378 -0.332 1.00 0.00 O ATOM 1070 CB LEU A 74 2.643 -6.170 2.305 1.00 0.00 C ATOM 1071 CG LEU A 74 1.909 -6.713 3.559 1.00 0.00 C ATOM 1072 CD1 LEU A 74 2.214 -5.889 4.800 1.00 0.00 C ATOM 1073 CD2 LEU A 74 0.403 -6.801 3.326 1.00 0.00 C ATOM 0 H LEU A 74 0.588 -4.907 1.490 1.00 0.00 H new ATOM 0 HA LEU A 74 3.022 -4.113 2.882 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.232 -6.678 1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 74 3.691 -6.461 2.380 1.00 0.00 H new ATOM 0 HG LEU A 74 2.287 -7.720 3.734 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.679 -6.305 5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.286 -5.911 4.997 1.00 0.00 H new ATOM 0 HD13 LEU A 74 1.896 -4.859 4.640 1.00 0.00 H new ATOM 0 HD21 LEU A 74 -0.082 -7.185 4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 74 0.012 -5.810 3.098 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.203 -7.471 2.490 1.00 0.00 H new ATOM 1085 N TRP A 75 4.701 -4.067 0.952 1.00 0.00 N ATOM 1086 CA TRP A 75 5.605 -3.758 -0.176 1.00 0.00 C ATOM 1087 C TRP A 75 5.690 -4.914 -1.190 1.00 0.00 C ATOM 1088 O TRP A 75 6.169 -4.725 -2.312 1.00 0.00 O ATOM 1089 CB TRP A 75 7.013 -3.414 0.339 1.00 0.00 C ATOM 1090 CG TRP A 75 7.127 -2.083 1.050 1.00 0.00 C ATOM 1091 CD1 TRP A 75 6.127 -1.370 1.661 1.00 0.00 C ATOM 1092 CD2 TRP A 75 8.328 -1.312 1.237 1.00 0.00 C ATOM 1093 NE1 TRP A 75 6.629 -0.213 2.196 1.00 0.00 N ATOM 1094 CE2 TRP A 75 7.973 -0.153 1.954 1.00 0.00 C ATOM 1095 CE3 TRP A 75 9.669 -1.485 0.865 1.00 0.00 C ATOM 1096 CZ2 TRP A 75 8.903 0.822 2.306 1.00 0.00 C ATOM 1097 CZ3 TRP A 75 10.590 -0.516 1.218 1.00 0.00 C ATOM 1098 CH2 TRP A 75 10.202 0.625 1.933 1.00 0.00 C ATOM 0 H TRP A 75 5.156 -4.053 1.865 1.00 0.00 H new ATOM 0 HA TRP A 75 5.184 -2.895 -0.691 1.00 0.00 H new ATOM 0 HB2 TRP A 75 7.337 -4.201 1.020 1.00 0.00 H new ATOM 0 HB3 TRP A 75 7.703 -3.418 -0.505 1.00 0.00 H new ATOM 0 HD1 TRP A 75 5.093 -1.677 1.713 1.00 0.00 H new ATOM 0 HE1 TRP A 75 6.086 0.492 2.695 1.00 0.00 H new ATOM 0 HE3 TRP A 75 9.977 -2.360 0.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 75 8.607 1.704 2.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 75 11.626 -0.641 0.938 1.00 0.00 H new ATOM 0 HH2 TRP A 75 10.945 1.364 2.194 1.00 0.00 H new ATOM 1109 N LYS A 76 5.220 -6.106 -0.780 1.00 0.00 N ATOM 1110 CA LYS A 76 5.220 -7.295 -1.647 1.00 0.00 C ATOM 1111 C LYS A 76 3.962 -7.342 -2.533 1.00 0.00 C ATOM 1112 O LYS A 76 4.009 -7.845 -3.659 1.00 0.00 O ATOM 1113 CB LYS A 76 5.345 -8.595 -0.819 1.00 0.00 C ATOM 1114 CG LYS A 76 4.441 -8.679 0.413 1.00 0.00 C ATOM 1115 CD LYS A 76 4.221 -10.120 0.843 1.00 0.00 C ATOM 1116 CE LYS A 76 3.965 -10.223 2.339 1.00 0.00 C ATOM 1117 NZ LYS A 76 5.227 -10.407 3.107 1.00 0.00 N1+ ATOM 0 H LYS A 76 4.834 -6.270 0.150 1.00 0.00 H new ATOM 0 HA LYS A 76 6.092 -7.220 -2.297 1.00 0.00 H new ATOM 0 HB2 LYS A 76 5.124 -9.442 -1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 76 6.381 -8.702 -0.496 1.00 0.00 H new ATOM 0 HG2 LYS A 76 4.888 -8.117 1.233 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.481 -8.213 0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.374 -10.538 0.298 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.095 -10.716 0.580 1.00 0.00 H new ATOM 0 HE2 LYS A 76 3.459 -9.321 2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 76 3.295 -11.060 2.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 5.009 -10.473 4.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 5.698 -11.281 2.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.856 -9.596 2.940 1.00 0.00 H new ATOM 1131 N ASP A 77 2.849 -6.812 -2.004 1.00 0.00 N ATOM 1132 CA ASP A 77 1.571 -6.768 -2.728 1.00 0.00 C ATOM 1133 C ASP A 77 1.401 -5.444 -3.484 1.00 0.00 C ATOM 1134 O ASP A 77 0.358 -5.201 -4.104 1.00 0.00 O ATOM 1135 CB ASP A 77 0.408 -6.958 -1.749 1.00 0.00 C ATOM 1136 CG ASP A 77 -0.096 -8.387 -1.719 1.00 0.00 C ATOM 1137 OD1 ASP A 77 0.562 -9.236 -1.081 1.00 0.00 O ATOM 1138 OD2 ASP A 77 -1.150 -8.657 -2.332 1.00 0.00 O1- ATOM 0 H ASP A 77 2.810 -6.405 -1.070 1.00 0.00 H new ATOM 0 HA ASP A 77 1.571 -7.578 -3.458 1.00 0.00 H new ATOM 0 HB2 ASP A 77 0.728 -6.668 -0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.410 -6.293 -2.027 1.00 0.00 H new ATOM 1143 N ILE A 78 2.440 -4.603 -3.442 1.00 0.00 N ATOM 1144 CA ILE A 78 2.411 -3.297 -4.097 1.00 0.00 C ATOM 1145 C ILE A 78 3.263 -3.290 -5.372 1.00 0.00 C ATOM 1146 O ILE A 78 4.354 -3.867 -5.411 1.00 0.00 O ATOM 1147 CB ILE A 78 2.874 -2.173 -3.122 1.00 0.00 C ATOM 1148 CG1 ILE A 78 1.872 -2.052 -1.961 1.00 0.00 C ATOM 1149 CG2 ILE A 78 3.013 -0.827 -3.843 1.00 0.00 C ATOM 1150 CD1 ILE A 78 2.424 -1.382 -0.723 1.00 0.00 C ATOM 0 H ILE A 78 3.314 -4.808 -2.958 1.00 0.00 H new ATOM 0 HA ILE A 78 1.378 -3.098 -4.384 1.00 0.00 H new ATOM 0 HB ILE A 78 3.855 -2.442 -2.732 1.00 0.00 H new ATOM 0 HG12 ILE A 78 1.003 -1.491 -2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.523 -3.049 -1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 78 3.337 -0.066 -3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 78 3.750 -0.916 -4.641 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.051 -0.541 -4.268 1.00 0.00 H new ATOM 0 HD11 ILE A 78 1.650 -1.340 0.043 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.274 -1.952 -0.349 1.00 0.00 H new ATOM 0 HD13 ILE A 78 2.746 -0.370 -0.970 1.00 0.00 H new ATOM 1162 N SER A 79 2.734 -2.621 -6.403 1.00 0.00 N ATOM 1163 CA SER A 79 3.406 -2.478 -7.692 1.00 0.00 C ATOM 1164 C SER A 79 3.333 -1.009 -8.147 1.00 0.00 C ATOM 1165 O SER A 79 2.248 -0.533 -8.489 1.00 0.00 O ATOM 1166 CB SER A 79 2.760 -3.394 -8.744 1.00 0.00 C ATOM 1167 OG SER A 79 3.745 -4.099 -9.479 1.00 0.00 O ATOM 0 H SER A 79 1.824 -2.163 -6.363 1.00 0.00 H new ATOM 0 HA SER A 79 4.450 -2.771 -7.582 1.00 0.00 H new ATOM 0 HB2 SER A 79 2.092 -4.102 -8.254 1.00 0.00 H new ATOM 0 HB3 SER A 79 2.151 -2.799 -9.424 1.00 0.00 H new ATOM 0 HG SER A 79 3.309 -4.676 -10.140 1.00 0.00 H new ATOM 1173 N PRO A 80 4.471 -0.240 -8.139 1.00 0.00 N ATOM 1174 CA PRO A 80 4.470 1.182 -8.565 1.00 0.00 C ATOM 1175 C PRO A 80 3.839 1.392 -9.947 1.00 0.00 C ATOM 1176 O PRO A 80 4.272 0.800 -10.942 1.00 0.00 O ATOM 1177 CB PRO A 80 5.956 1.549 -8.576 1.00 0.00 C ATOM 1178 CG PRO A 80 6.561 0.644 -7.563 1.00 0.00 C ATOM 1179 CD PRO A 80 5.825 -0.661 -7.700 1.00 0.00 C ATOM 0 HA PRO A 80 3.871 1.804 -7.900 1.00 0.00 H new ATOM 0 HB2 PRO A 80 6.397 1.396 -9.561 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.110 2.597 -8.317 1.00 0.00 H new ATOM 0 HG2 PRO A 80 7.628 0.513 -7.741 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.453 1.052 -6.558 1.00 0.00 H new ATOM 0 HD2 PRO A 80 6.300 -1.317 -8.430 1.00 0.00 H new ATOM 0 HD3 PRO A 80 5.792 -1.206 -6.757 1.00 0.00 H new ATOM 1187 N ALA A 81 2.800 2.238 -9.979 1.00 0.00 N ATOM 1188 CA ALA A 81 2.058 2.546 -11.208 1.00 0.00 C ATOM 1189 C ALA A 81 2.780 3.577 -12.097 1.00 0.00 C ATOM 1190 O ALA A 81 2.209 4.068 -13.080 1.00 0.00 O ATOM 1191 CB ALA A 81 0.664 3.043 -10.843 1.00 0.00 C ATOM 0 H ALA A 81 2.451 2.727 -9.155 1.00 0.00 H new ATOM 0 HA ALA A 81 1.989 1.628 -11.792 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.110 3.273 -11.753 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.137 2.270 -10.283 1.00 0.00 H new ATOM 0 HB3 ALA A 81 0.747 3.942 -10.232 1.00 0.00 H new