USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 383 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 32 THR OG1 : rot 121:sc= 1 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -113:sc= 1.9 (180deg=-1.1) USER MOD Set 2.1: A 26 ASN : amide:sc= -0.363 K(o=0.28,f=-4.3!) USER MOD Set 2.2: A 84 ASN : amide:sc= 0.647 K(o=0.28,f=-8.3!) USER MOD Single : A 23 THR OG1 : rot -158:sc= 0.63 USER MOD Single : A 42 ASN : amide:sc= -0.312 X(o=-0.31,f=-0.4) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot -47:sc= 1.19 USER MOD Single : A 67 ASN : amide:sc= -4.02! K(o=-4!,f=-0.66) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -1.690 -0.686 -12.038 1.00 72.23 N ATOM 367 CA THR A 23 -2.126 -1.074 -10.691 1.00 11.23 C ATOM 368 C THR A 23 -2.194 0.148 -9.768 1.00 32.13 C ATOM 369 O THR A 23 -1.178 0.762 -9.462 1.00 43.35 O ATOM 370 CB THR A 23 -1.162 -2.119 -10.075 1.00 53.10 C ATOM 371 OG1 THR A 23 0.169 -1.583 -10.016 1.00 12.11 O ATOM 372 CG2 THR A 23 -1.153 -3.411 -10.890 1.00 72.24 C ATOM 0 HA THR A 23 -3.119 -1.513 -10.784 1.00 11.23 H new ATOM 0 HB THR A 23 -1.513 -2.347 -9.069 1.00 53.10 H new ATOM 0 HG1 THR A 23 0.816 -2.318 -9.972 1.00 12.11 H new ATOM 0 HG21 THR A 23 -0.467 -4.125 -10.433 1.00 72.24 H new ATOM 0 HG22 THR A 23 -2.157 -3.835 -10.911 1.00 72.24 H new ATOM 0 HG23 THR A 23 -0.828 -3.197 -11.908 1.00 72.24 H new ATOM 380 N ARG A 24 -3.396 0.499 -9.323 1.00 5.52 N ATOM 381 CA ARG A 24 -3.604 1.701 -8.501 1.00 75.02 C ATOM 382 C ARG A 24 -4.174 1.352 -7.114 1.00 40.50 C ATOM 383 O ARG A 24 -5.267 0.793 -6.999 1.00 75.50 O ATOM 384 CB ARG A 24 -4.536 2.667 -9.250 1.00 71.24 C ATOM 385 CG ARG A 24 -3.934 3.212 -10.548 1.00 22.14 C ATOM 386 CD ARG A 24 -2.968 4.367 -10.292 1.00 32.23 C ATOM 387 NE ARG A 24 -3.677 5.580 -9.882 1.00 12.03 N ATOM 388 CZ ARG A 24 -3.136 6.575 -9.235 1.00 13.34 C ATOM 389 NH1 ARG A 24 -1.896 6.538 -8.878 1.00 45.12 N ATOM 390 NH2 ARG A 24 -3.853 7.605 -8.929 1.00 1.03 N ATOM 0 H ARG A 24 -4.247 -0.029 -9.515 1.00 5.52 H new ATOM 0 HA ARG A 24 -2.640 2.181 -8.333 1.00 75.02 H new ATOM 0 HB2 ARG A 24 -5.470 2.154 -9.479 1.00 71.24 H new ATOM 0 HB3 ARG A 24 -4.784 3.502 -8.595 1.00 71.24 H new ATOM 0 HG2 ARG A 24 -3.410 2.410 -11.069 1.00 22.14 H new ATOM 0 HG3 ARG A 24 -4.735 3.549 -11.205 1.00 22.14 H new ATOM 0 HD2 ARG A 24 -2.256 4.082 -9.518 1.00 32.23 H new ATOM 0 HD3 ARG A 24 -2.393 4.569 -11.196 1.00 32.23 H new ATOM 0 HE ARG A 24 -4.666 5.653 -10.120 1.00 12.03 H new ATOM 0 HH11 ARG A 24 -1.325 5.723 -9.101 1.00 45.12 H new ATOM 0 HH12 ARG A 24 -1.487 7.324 -8.373 1.00 45.12 H new ATOM 0 HH21 ARG A 24 -4.838 7.638 -9.193 1.00 1.03 H new ATOM 0 HH22 ARG A 24 -3.435 8.386 -8.423 1.00 1.03 H new ATOM 404 N ILE A 25 -3.420 1.687 -6.063 1.00 43.33 N ATOM 405 CA ILE A 25 -3.813 1.372 -4.678 1.00 42.34 C ATOM 406 C ILE A 25 -3.803 2.621 -3.775 1.00 72.34 C ATOM 407 O ILE A 25 -2.885 3.440 -3.834 1.00 45.14 O ATOM 408 CB ILE A 25 -2.871 0.294 -4.070 1.00 53.52 C ATOM 409 CG1 ILE A 25 -3.296 -0.068 -2.634 1.00 32.31 C ATOM 410 CG2 ILE A 25 -1.417 0.765 -4.100 1.00 74.30 C ATOM 411 CD1 ILE A 25 -2.438 -1.140 -1.986 1.00 44.52 C ATOM 0 H ILE A 25 -2.530 2.178 -6.141 1.00 43.33 H new ATOM 0 HA ILE A 25 -4.832 0.988 -4.721 1.00 42.34 H new ATOM 0 HB ILE A 25 -2.953 -0.605 -4.682 1.00 53.52 H new ATOM 0 HG12 ILE A 25 -3.262 0.831 -2.019 1.00 32.31 H new ATOM 0 HG13 ILE A 25 -4.332 -0.406 -2.647 1.00 32.31 H new ATOM 0 HG21 ILE A 25 -0.776 -0.005 -3.670 1.00 74.30 H new ATOM 0 HG22 ILE A 25 -1.117 0.953 -5.131 1.00 74.30 H new ATOM 0 HG23 ILE A 25 -1.320 1.683 -3.521 1.00 74.30 H new ATOM 0 HD11 ILE A 25 -2.802 -1.337 -0.978 1.00 44.52 H new ATOM 0 HD12 ILE A 25 -2.491 -2.055 -2.576 1.00 44.52 H new ATOM 0 HD13 ILE A 25 -1.404 -0.799 -1.938 1.00 44.52 H new ATOM 423 N ASN A 26 -4.839 2.760 -2.947 1.00 3.24 N ATOM 424 CA ASN A 26 -4.910 3.839 -1.956 1.00 44.20 C ATOM 425 C ASN A 26 -3.887 3.616 -0.831 1.00 21.23 C ATOM 426 O ASN A 26 -4.087 2.776 0.046 1.00 21.35 O ATOM 427 CB ASN A 26 -6.323 3.923 -1.361 1.00 51.44 C ATOM 428 CG ASN A 26 -7.369 4.331 -2.383 1.00 54.02 C ATOM 429 OD1 ASN A 26 -7.107 5.119 -3.283 1.00 42.32 O ATOM 430 ND2 ASN A 26 -8.566 3.800 -2.253 1.00 63.30 N ATOM 0 H ASN A 26 -5.646 2.136 -2.942 1.00 3.24 H new ATOM 0 HA ASN A 26 -4.676 4.777 -2.460 1.00 44.20 H new ATOM 0 HB2 ASN A 26 -6.593 2.955 -0.939 1.00 51.44 H new ATOM 0 HB3 ASN A 26 -6.325 4.640 -0.540 1.00 51.44 H new ATOM 0 HD21 ASN A 26 -9.306 4.042 -2.912 1.00 63.30 H new ATOM 0 HD22 ASN A 26 -8.754 3.146 -1.493 1.00 63.30 H new ATOM 437 N VAL A 27 -2.793 4.369 -0.868 1.00 70.50 N ATOM 438 CA VAL A 27 -1.724 4.232 0.127 1.00 55.41 C ATOM 439 C VAL A 27 -1.887 5.240 1.274 1.00 1.03 C ATOM 440 O VAL A 27 -1.807 6.454 1.072 1.00 41.04 O ATOM 441 CB VAL A 27 -0.327 4.417 -0.521 1.00 13.13 C ATOM 442 CG1 VAL A 27 0.785 4.256 0.516 1.00 51.42 C ATOM 443 CG2 VAL A 27 -0.144 3.437 -1.676 1.00 70.24 C ATOM 0 H VAL A 27 -2.619 5.083 -1.575 1.00 70.50 H new ATOM 0 HA VAL A 27 -1.800 3.223 0.532 1.00 55.41 H new ATOM 0 HB VAL A 27 -0.264 5.430 -0.917 1.00 13.13 H new ATOM 0 HG11 VAL A 27 1.754 4.391 0.035 1.00 51.42 H new ATOM 0 HG12 VAL A 27 0.662 5.003 1.300 1.00 51.42 H new ATOM 0 HG13 VAL A 27 0.733 3.259 0.954 1.00 51.42 H new ATOM 0 HG21 VAL A 27 0.841 3.579 -2.121 1.00 70.24 H new ATOM 0 HG22 VAL A 27 -0.231 2.416 -1.304 1.00 70.24 H new ATOM 0 HG23 VAL A 27 -0.911 3.615 -2.429 1.00 70.24 H new ATOM 453 N VAL A 28 -2.120 4.723 2.477 1.00 5.33 N ATOM 454 CA VAL A 28 -2.244 5.553 3.680 1.00 53.43 C ATOM 455 C VAL A 28 -0.961 5.497 4.524 1.00 63.43 C ATOM 456 O VAL A 28 -0.486 4.416 4.868 1.00 74.22 O ATOM 457 CB VAL A 28 -3.437 5.092 4.557 1.00 63.40 C ATOM 458 CG1 VAL A 28 -3.650 6.042 5.736 1.00 13.43 C ATOM 459 CG2 VAL A 28 -4.706 4.971 3.719 1.00 1.54 C ATOM 0 H VAL A 28 -2.228 3.723 2.649 1.00 5.33 H new ATOM 0 HA VAL A 28 -2.415 6.576 3.345 1.00 53.43 H new ATOM 0 HB VAL A 28 -3.200 4.107 4.960 1.00 63.40 H new ATOM 0 HG11 VAL A 28 -4.492 5.696 6.335 1.00 13.43 H new ATOM 0 HG12 VAL A 28 -2.751 6.064 6.353 1.00 13.43 H new ATOM 0 HG13 VAL A 28 -3.858 7.045 5.362 1.00 13.43 H new ATOM 0 HG21 VAL A 28 -5.531 4.646 4.353 1.00 1.54 H new ATOM 0 HG22 VAL A 28 -4.945 5.939 3.279 1.00 1.54 H new ATOM 0 HG23 VAL A 28 -4.549 4.241 2.925 1.00 1.54 H new ATOM 469 N ASP A 29 -0.400 6.659 4.851 1.00 34.34 N ATOM 470 CA ASP A 29 0.800 6.725 5.693 1.00 33.00 C ATOM 471 C ASP A 29 0.417 6.651 7.181 1.00 31.12 C ATOM 472 O ASP A 29 -0.341 7.488 7.677 1.00 65.13 O ATOM 473 CB ASP A 29 1.576 8.019 5.419 1.00 54.34 C ATOM 474 CG ASP A 29 3.015 7.982 5.927 1.00 41.13 C ATOM 475 OD1 ASP A 29 3.240 7.626 7.103 1.00 72.34 O ATOM 476 OD2 ASP A 29 3.929 8.322 5.147 1.00 55.45 O ATOM 0 H ASP A 29 -0.753 7.567 4.549 1.00 34.34 H new ATOM 0 HA ASP A 29 1.436 5.874 5.449 1.00 33.00 H new ATOM 0 HB2 ASP A 29 1.582 8.210 4.346 1.00 54.34 H new ATOM 0 HB3 ASP A 29 1.054 8.853 5.888 1.00 54.34 H new ATOM 481 N PRO A 30 0.944 5.654 7.914 1.00 4.41 N ATOM 482 CA PRO A 30 0.644 5.472 9.343 1.00 34.05 C ATOM 483 C PRO A 30 1.264 6.568 10.228 1.00 72.12 C ATOM 484 O PRO A 30 0.697 6.949 11.254 1.00 71.42 O ATOM 485 CB PRO A 30 1.266 4.097 9.651 1.00 3.14 C ATOM 486 CG PRO A 30 2.369 3.957 8.658 1.00 72.32 C ATOM 487 CD PRO A 30 1.872 4.626 7.408 1.00 34.42 C ATOM 0 HA PRO A 30 -0.424 5.532 9.550 1.00 34.05 H new ATOM 0 HB2 PRO A 30 1.643 4.052 10.673 1.00 3.14 H new ATOM 0 HB3 PRO A 30 0.533 3.297 9.546 1.00 3.14 H new ATOM 0 HG2 PRO A 30 3.283 4.428 9.018 1.00 72.32 H new ATOM 0 HG3 PRO A 30 2.602 2.908 8.476 1.00 72.32 H new ATOM 0 HD2 PRO A 30 2.689 5.068 6.838 1.00 34.42 H new ATOM 0 HD3 PRO A 30 1.368 3.920 6.748 1.00 34.42 H new ATOM 495 N GLU A 31 2.423 7.082 9.817 1.00 75.02 N ATOM 496 CA GLU A 31 3.177 8.042 10.633 1.00 14.11 C ATOM 497 C GLU A 31 2.780 9.503 10.350 1.00 13.34 C ATOM 498 O GLU A 31 2.623 10.303 11.278 1.00 44.24 O ATOM 499 CB GLU A 31 4.685 7.847 10.405 1.00 43.14 C ATOM 500 CG GLU A 31 5.169 6.418 10.664 1.00 73.01 C ATOM 501 CD GLU A 31 4.911 5.945 12.091 1.00 10.25 C ATOM 502 OE1 GLU A 31 5.787 6.148 12.961 1.00 1.21 O ATOM 503 OE2 GLU A 31 3.834 5.364 12.351 1.00 30.44 O ATOM 0 H GLU A 31 2.862 6.852 8.926 1.00 75.02 H new ATOM 0 HA GLU A 31 2.931 7.845 11.676 1.00 14.11 H new ATOM 0 HB2 GLU A 31 4.926 8.122 9.378 1.00 43.14 H new ATOM 0 HB3 GLU A 31 5.233 8.530 11.055 1.00 43.14 H new ATOM 0 HG2 GLU A 31 4.672 5.741 9.969 1.00 73.01 H new ATOM 0 HG3 GLU A 31 6.238 6.360 10.457 1.00 73.01 H new ATOM 510 N THR A 32 2.622 9.861 9.073 1.00 43.14 N ATOM 511 CA THR A 32 2.289 11.252 8.696 1.00 45.32 C ATOM 512 C THR A 32 0.785 11.448 8.451 1.00 73.31 C ATOM 513 O THR A 32 0.241 12.528 8.699 1.00 31.52 O ATOM 514 CB THR A 32 3.047 11.712 7.428 1.00 63.33 C ATOM 515 OG1 THR A 32 2.463 11.124 6.251 1.00 44.40 O ATOM 516 CG2 THR A 32 4.525 11.344 7.508 1.00 62.05 C ATOM 0 H THR A 32 2.716 9.221 8.285 1.00 43.14 H new ATOM 0 HA THR A 32 2.599 11.858 9.547 1.00 45.32 H new ATOM 0 HB THR A 32 2.963 12.797 7.366 1.00 63.33 H new ATOM 0 HG1 THR A 32 2.161 11.834 5.646 1.00 44.40 H new ATOM 0 HG21 THR A 32 5.033 11.679 6.604 1.00 62.05 H new ATOM 0 HG22 THR A 32 4.974 11.827 8.376 1.00 62.05 H new ATOM 0 HG23 THR A 32 4.626 10.263 7.601 1.00 62.05 H new ATOM 524 N GLY A 33 0.115 10.404 7.962 1.00 45.43 N ATOM 525 CA GLY A 33 -1.318 10.490 7.691 1.00 71.15 C ATOM 526 C GLY A 33 -1.656 10.985 6.284 1.00 23.41 C ATOM 527 O GLY A 33 -2.698 11.612 6.076 1.00 12.11 O ATOM 0 H GLY A 33 0.536 9.500 7.748 1.00 45.43 H new ATOM 0 HA2 GLY A 33 -1.765 9.506 7.836 1.00 71.15 H new ATOM 0 HA3 GLY A 33 -1.776 11.159 8.420 1.00 71.15 H new ATOM 531 N LYS A 34 -0.784 10.711 5.310 1.00 24.51 N ATOM 532 CA LYS A 34 -1.047 11.089 3.911 1.00 55.04 C ATOM 533 C LYS A 34 -1.783 9.964 3.163 1.00 43.14 C ATOM 534 O LYS A 34 -1.459 8.787 3.327 1.00 4.44 O ATOM 535 CB LYS A 34 0.263 11.434 3.173 1.00 13.14 C ATOM 536 CG LYS A 34 1.186 10.238 2.932 1.00 62.13 C ATOM 537 CD LYS A 34 2.431 10.610 2.129 1.00 63.13 C ATOM 538 CE LYS A 34 3.411 11.458 2.934 1.00 64.12 C ATOM 539 NZ LYS A 34 3.989 10.714 4.088 1.00 55.55 N ATOM 0 H LYS A 34 0.105 10.233 5.458 1.00 24.51 H new ATOM 0 HA LYS A 34 -1.683 11.974 3.928 1.00 55.04 H new ATOM 0 HB2 LYS A 34 0.016 11.887 2.213 1.00 13.14 H new ATOM 0 HB3 LYS A 34 0.804 12.185 3.750 1.00 13.14 H new ATOM 0 HG2 LYS A 34 1.489 9.818 3.891 1.00 62.13 H new ATOM 0 HG3 LYS A 34 0.636 9.460 2.403 1.00 62.13 H new ATOM 0 HD2 LYS A 34 2.930 9.700 1.796 1.00 63.13 H new ATOM 0 HD3 LYS A 34 2.133 11.156 1.234 1.00 63.13 H new ATOM 0 HE2 LYS A 34 4.217 11.795 2.282 1.00 64.12 H new ATOM 0 HE3 LYS A 34 2.902 12.350 3.298 1.00 64.12 H new ATOM 0 HZ1 LYS A 34 3.651 11.135 4.977 1.00 55.55 H new ATOM 0 HZ2 LYS A 34 3.693 9.718 4.042 1.00 55.55 H new ATOM 0 HZ3 LYS A 34 5.027 10.769 4.051 1.00 55.55 H new ATOM 553 N VAL A 35 -2.777 10.326 2.355 1.00 52.10 N ATOM 554 CA VAL A 35 -3.517 9.346 1.545 1.00 34.50 C ATOM 555 C VAL A 35 -3.287 9.596 0.046 1.00 21.23 C ATOM 556 O VAL A 35 -3.857 10.520 -0.539 1.00 13.03 O ATOM 557 CB VAL A 35 -5.038 9.381 1.848 1.00 33.42 C ATOM 558 CG1 VAL A 35 -5.778 8.311 1.043 1.00 61.31 C ATOM 559 CG2 VAL A 35 -5.294 9.210 3.345 1.00 61.35 C ATOM 0 H VAL A 35 -3.093 11.289 2.240 1.00 52.10 H new ATOM 0 HA VAL A 35 -3.137 8.359 1.811 1.00 34.50 H new ATOM 0 HB VAL A 35 -5.423 10.355 1.547 1.00 33.42 H new ATOM 0 HG11 VAL A 35 -6.843 8.355 1.272 1.00 61.31 H new ATOM 0 HG12 VAL A 35 -5.628 8.488 -0.022 1.00 61.31 H new ATOM 0 HG13 VAL A 35 -5.391 7.326 1.305 1.00 61.31 H new ATOM 0 HG21 VAL A 35 -6.367 9.237 3.536 1.00 61.35 H new ATOM 0 HG22 VAL A 35 -4.891 8.253 3.676 1.00 61.35 H new ATOM 0 HG23 VAL A 35 -4.807 10.017 3.892 1.00 61.35 H new ATOM 569 N GLU A 36 -2.438 8.778 -0.567 1.00 60.22 N ATOM 570 CA GLU A 36 -2.078 8.941 -1.981 1.00 50.13 C ATOM 571 C GLU A 36 -2.184 7.609 -2.736 1.00 30.30 C ATOM 572 O GLU A 36 -1.825 6.561 -2.211 1.00 60.22 O ATOM 573 CB GLU A 36 -0.647 9.498 -2.095 1.00 34.50 C ATOM 574 CG GLU A 36 -0.130 9.630 -3.528 1.00 44.31 C ATOM 575 CD GLU A 36 -0.914 10.638 -4.355 1.00 40.12 C ATOM 576 OE1 GLU A 36 -1.957 10.263 -4.933 1.00 35.33 O ATOM 577 OE2 GLU A 36 -0.483 11.810 -4.436 1.00 1.23 O ATOM 0 H GLU A 36 -1.981 7.990 -0.108 1.00 60.22 H new ATOM 0 HA GLU A 36 -2.778 9.644 -2.433 1.00 50.13 H new ATOM 0 HB2 GLU A 36 -0.613 10.478 -1.618 1.00 34.50 H new ATOM 0 HB3 GLU A 36 0.028 8.848 -1.537 1.00 34.50 H new ATOM 0 HG2 GLU A 36 0.919 9.926 -3.504 1.00 44.31 H new ATOM 0 HG3 GLU A 36 -0.175 8.656 -4.015 1.00 44.31 H new ATOM 584 N ILE A 37 -2.678 7.651 -3.971 1.00 53.45 N ATOM 585 CA ILE A 37 -2.812 6.437 -4.778 1.00 20.35 C ATOM 586 C ILE A 37 -1.503 6.143 -5.533 1.00 61.01 C ATOM 587 O ILE A 37 -1.028 6.966 -6.321 1.00 13.01 O ATOM 588 CB ILE A 37 -3.976 6.551 -5.794 1.00 51.42 C ATOM 589 CG1 ILE A 37 -5.246 7.083 -5.112 1.00 22.13 C ATOM 590 CG2 ILE A 37 -4.250 5.191 -6.437 1.00 53.34 C ATOM 591 CD1 ILE A 37 -6.426 7.249 -6.053 1.00 44.44 C ATOM 0 H ILE A 37 -2.990 8.505 -4.434 1.00 53.45 H new ATOM 0 HA ILE A 37 -3.031 5.618 -4.093 1.00 20.35 H new ATOM 0 HB ILE A 37 -3.685 7.257 -6.572 1.00 51.42 H new ATOM 0 HG12 ILE A 37 -5.527 6.402 -4.309 1.00 22.13 H new ATOM 0 HG13 ILE A 37 -5.023 8.045 -4.651 1.00 22.13 H new ATOM 0 HG21 ILE A 37 -5.070 5.284 -7.149 1.00 53.34 H new ATOM 0 HG22 ILE A 37 -3.355 4.847 -6.956 1.00 53.34 H new ATOM 0 HG23 ILE A 37 -4.520 4.471 -5.664 1.00 53.34 H new ATOM 0 HD11 ILE A 37 -7.284 7.628 -5.498 1.00 44.44 H new ATOM 0 HD12 ILE A 37 -6.165 7.953 -6.843 1.00 44.44 H new ATOM 0 HD13 ILE A 37 -6.677 6.285 -6.495 1.00 44.44 H new ATOM 603 N ALA A 38 -0.922 4.972 -5.289 1.00 61.43 N ATOM 604 CA ALA A 38 0.374 4.613 -5.879 1.00 4.15 C ATOM 605 C ALA A 38 0.284 3.411 -6.830 1.00 33.33 C ATOM 606 O ALA A 38 -0.596 2.558 -6.697 1.00 62.44 O ATOM 607 CB ALA A 38 1.381 4.330 -4.773 1.00 52.53 C ATOM 0 H ALA A 38 -1.324 4.253 -4.688 1.00 61.43 H new ATOM 0 HA ALA A 38 0.702 5.463 -6.477 1.00 4.15 H new ATOM 0 HB1 ALA A 38 2.341 4.064 -5.215 1.00 52.53 H new ATOM 0 HB2 ALA A 38 1.500 5.219 -4.153 1.00 52.53 H new ATOM 0 HB3 ALA A 38 1.023 3.504 -4.158 1.00 52.53 H new ATOM 613 N GLU A 39 1.201 3.361 -7.798 1.00 63.45 N ATOM 614 CA GLU A 39 1.301 2.220 -8.712 1.00 2.53 C ATOM 615 C GLU A 39 2.123 1.083 -8.080 1.00 55.21 C ATOM 616 O GLU A 39 3.224 1.311 -7.566 1.00 1.02 O ATOM 617 CB GLU A 39 1.931 2.638 -10.056 1.00 12.21 C ATOM 618 CG GLU A 39 1.163 3.724 -10.818 1.00 52.13 C ATOM 619 CD GLU A 39 1.306 5.112 -10.207 1.00 74.35 C ATOM 620 OE1 GLU A 39 2.284 5.816 -10.533 1.00 21.10 O ATOM 621 OE2 GLU A 39 0.443 5.506 -9.401 1.00 30.21 O ATOM 0 H GLU A 39 1.886 4.097 -7.970 1.00 63.45 H new ATOM 0 HA GLU A 39 0.289 1.860 -8.900 1.00 2.53 H new ATOM 0 HB2 GLU A 39 2.945 2.992 -9.871 1.00 12.21 H new ATOM 0 HB3 GLU A 39 2.013 1.757 -10.692 1.00 12.21 H new ATOM 0 HG2 GLU A 39 1.516 3.752 -11.849 1.00 52.13 H new ATOM 0 HG3 GLU A 39 0.107 3.457 -10.849 1.00 52.13 H new ATOM 628 N ILE A 40 1.585 -0.139 -8.123 1.00 32.43 N ATOM 629 CA ILE A 40 2.254 -1.307 -7.529 1.00 22.22 C ATOM 630 C ILE A 40 3.206 -1.977 -8.529 1.00 41.31 C ATOM 631 O ILE A 40 2.770 -2.519 -9.546 1.00 23.33 O ATOM 632 CB ILE A 40 1.226 -2.367 -7.056 1.00 51.02 C ATOM 633 CG1 ILE A 40 0.239 -1.753 -6.051 1.00 64.42 C ATOM 634 CG2 ILE A 40 1.942 -3.572 -6.442 1.00 24.42 C ATOM 635 CD1 ILE A 40 -0.818 -2.722 -5.558 1.00 62.43 C ATOM 0 H ILE A 40 0.688 -0.348 -8.562 1.00 32.43 H new ATOM 0 HA ILE A 40 2.820 -0.935 -6.675 1.00 22.22 H new ATOM 0 HB ILE A 40 0.661 -2.709 -7.923 1.00 51.02 H new ATOM 0 HG12 ILE A 40 0.797 -1.373 -5.195 1.00 64.42 H new ATOM 0 HG13 ILE A 40 -0.254 -0.899 -6.516 1.00 64.42 H new ATOM 0 HG21 ILE A 40 1.205 -4.306 -6.116 1.00 24.42 H new ATOM 0 HG22 ILE A 40 2.598 -4.023 -7.186 1.00 24.42 H new ATOM 0 HG23 ILE A 40 2.533 -3.247 -5.586 1.00 24.42 H new ATOM 0 HD11 ILE A 40 -1.476 -2.215 -4.853 1.00 62.43 H new ATOM 0 HD12 ILE A 40 -1.403 -3.084 -6.404 1.00 62.43 H new ATOM 0 HD13 ILE A 40 -0.336 -3.565 -5.063 1.00 62.43 H new ATOM 647 N ARG A 41 4.503 -1.936 -8.237 1.00 12.11 N ATOM 648 CA ARG A 41 5.502 -2.613 -9.073 1.00 20.42 C ATOM 649 C ARG A 41 5.633 -4.105 -8.714 1.00 54.23 C ATOM 650 O ARG A 41 5.515 -4.979 -9.573 1.00 0.21 O ATOM 651 CB ARG A 41 6.870 -1.927 -8.938 1.00 12.13 C ATOM 652 CG ARG A 41 6.911 -0.505 -9.492 1.00 11.41 C ATOM 653 CD ARG A 41 8.330 0.059 -9.496 1.00 43.32 C ATOM 654 NE ARG A 41 9.269 -0.815 -10.209 1.00 45.33 N ATOM 655 CZ ARG A 41 10.312 -0.397 -10.876 1.00 61.44 C ATOM 656 NH1 ARG A 41 10.559 0.866 -10.991 1.00 71.32 N ATOM 657 NH2 ARG A 41 11.106 -1.249 -11.437 1.00 64.05 N ATOM 0 H ARG A 41 4.890 -1.444 -7.432 1.00 12.11 H new ATOM 0 HA ARG A 41 5.160 -2.542 -10.106 1.00 20.42 H new ATOM 0 HB2 ARG A 41 7.150 -1.904 -7.885 1.00 12.13 H new ATOM 0 HB3 ARG A 41 7.619 -2.528 -9.454 1.00 12.13 H new ATOM 0 HG2 ARG A 41 6.514 -0.498 -10.507 1.00 11.41 H new ATOM 0 HG3 ARG A 41 6.266 0.138 -8.893 1.00 11.41 H new ATOM 0 HD2 ARG A 41 8.327 1.044 -9.962 1.00 43.32 H new ATOM 0 HD3 ARG A 41 8.669 0.194 -8.469 1.00 43.32 H new ATOM 0 HE ARG A 41 9.095 -1.820 -10.182 1.00 45.33 H new ATOM 0 HH11 ARG A 41 9.937 1.549 -10.559 1.00 71.32 H new ATOM 0 HH12 ARG A 41 11.376 1.180 -11.514 1.00 71.32 H new ATOM 0 HH21 ARG A 41 10.919 -2.249 -11.359 1.00 64.05 H new ATOM 0 HH22 ARG A 41 11.920 -0.922 -11.957 1.00 64.05 H new ATOM 671 N ASN A 42 5.872 -4.388 -7.434 1.00 23.41 N ATOM 672 CA ASN A 42 6.130 -5.761 -6.976 1.00 13.12 C ATOM 673 C ASN A 42 5.130 -6.200 -5.897 1.00 73.32 C ATOM 674 O ASN A 42 4.831 -5.454 -4.974 1.00 44.41 O ATOM 675 CB ASN A 42 7.561 -5.863 -6.430 1.00 23.13 C ATOM 676 CG ASN A 42 8.611 -5.553 -7.483 1.00 33.10 C ATOM 677 OD1 ASN A 42 8.451 -5.875 -8.655 1.00 61.44 O ATOM 678 ND2 ASN A 42 9.683 -4.903 -7.084 1.00 70.35 N ATOM 0 H ASN A 42 5.893 -3.688 -6.693 1.00 23.41 H new ATOM 0 HA ASN A 42 6.009 -6.426 -7.831 1.00 13.12 H new ATOM 0 HB2 ASN A 42 7.677 -5.174 -5.593 1.00 23.13 H new ATOM 0 HB3 ASN A 42 7.727 -6.868 -6.041 1.00 23.13 H new ATOM 0 HD21 ASN A 42 10.408 -4.654 -7.757 1.00 70.35 H new ATOM 0 HD22 ASN A 42 9.789 -4.648 -6.102 1.00 70.35 H new ATOM 685 N VAL A 43 4.620 -7.422 -6.026 1.00 31.24 N ATOM 686 CA VAL A 43 3.701 -8.003 -5.031 1.00 71.15 C ATOM 687 C VAL A 43 4.387 -9.123 -4.229 1.00 15.43 C ATOM 688 O VAL A 43 3.742 -10.070 -3.776 1.00 61.55 O ATOM 689 CB VAL A 43 2.435 -8.572 -5.725 1.00 53.24 C ATOM 690 CG1 VAL A 43 1.625 -7.455 -6.375 1.00 41.32 C ATOM 691 CG2 VAL A 43 2.816 -9.630 -6.759 1.00 41.35 C ATOM 0 H VAL A 43 4.825 -8.038 -6.812 1.00 31.24 H new ATOM 0 HA VAL A 43 3.412 -7.206 -4.346 1.00 71.15 H new ATOM 0 HB VAL A 43 1.815 -9.044 -4.963 1.00 53.24 H new ATOM 0 HG11 VAL A 43 0.742 -7.878 -6.855 1.00 41.32 H new ATOM 0 HG12 VAL A 43 1.316 -6.739 -5.613 1.00 41.32 H new ATOM 0 HG13 VAL A 43 2.237 -6.949 -7.122 1.00 41.32 H new ATOM 0 HG21 VAL A 43 1.914 -10.016 -7.234 1.00 41.35 H new ATOM 0 HG22 VAL A 43 3.462 -9.184 -7.515 1.00 41.35 H new ATOM 0 HG23 VAL A 43 3.345 -10.446 -6.267 1.00 41.35 H new ATOM 933 N ILE A 58 -2.370 -11.022 -4.116 1.00 51.33 N ATOM 934 CA ILE A 58 -2.556 -9.843 -3.265 1.00 73.30 C ATOM 935 C ILE A 58 -3.655 -10.086 -2.216 1.00 73.21 C ATOM 936 O ILE A 58 -4.844 -10.061 -2.535 1.00 40.32 O ATOM 937 CB ILE A 58 -2.922 -8.591 -4.111 1.00 5.42 C ATOM 938 CG1 ILE A 58 -1.849 -8.333 -5.183 1.00 4.33 C ATOM 939 CG2 ILE A 58 -3.098 -7.360 -3.218 1.00 61.14 C ATOM 940 CD1 ILE A 58 -2.160 -7.164 -6.095 1.00 65.12 C ATOM 0 HA ILE A 58 -1.609 -9.662 -2.756 1.00 73.30 H new ATOM 0 HB ILE A 58 -3.871 -8.784 -4.611 1.00 5.42 H new ATOM 0 HG12 ILE A 58 -0.894 -8.153 -4.690 1.00 4.33 H new ATOM 0 HG13 ILE A 58 -1.731 -9.232 -5.788 1.00 4.33 H new ATOM 0 HG21 ILE A 58 -3.354 -6.498 -3.834 1.00 61.14 H new ATOM 0 HG22 ILE A 58 -3.897 -7.543 -2.500 1.00 61.14 H new ATOM 0 HG23 ILE A 58 -2.169 -7.162 -2.684 1.00 61.14 H new ATOM 0 HD11 ILE A 58 -1.357 -7.047 -6.823 1.00 65.12 H new ATOM 0 HD12 ILE A 58 -3.099 -7.350 -6.617 1.00 65.12 H new ATOM 0 HD13 ILE A 58 -2.248 -6.254 -5.502 1.00 65.12 H new ATOM 952 N THR A 59 -3.250 -10.340 -0.970 1.00 41.11 N ATOM 953 CA THR A 59 -4.198 -10.578 0.133 1.00 34.34 C ATOM 954 C THR A 59 -3.803 -9.799 1.391 1.00 42.14 C ATOM 955 O THR A 59 -2.649 -9.392 1.538 1.00 4.45 O ATOM 956 CB THR A 59 -4.290 -12.081 0.492 1.00 63.10 C ATOM 957 OG1 THR A 59 -2.987 -12.604 0.812 1.00 30.02 O ATOM 958 CG2 THR A 59 -4.884 -12.880 -0.661 1.00 64.12 C ATOM 0 H THR A 59 -2.269 -10.387 -0.694 1.00 41.11 H new ATOM 0 HA THR A 59 -5.169 -10.231 -0.219 1.00 34.34 H new ATOM 0 HB THR A 59 -4.941 -12.175 1.361 1.00 63.10 H new ATOM 0 HG1 THR A 59 -3.063 -13.555 1.038 1.00 30.02 H new ATOM 0 HG21 THR A 59 -4.938 -13.933 -0.384 1.00 64.12 H new ATOM 0 HG22 THR A 59 -5.886 -12.511 -0.882 1.00 64.12 H new ATOM 0 HG23 THR A 59 -4.254 -12.769 -1.543 1.00 64.12 H new ATOM 966 N ARG A 60 -4.760 -9.604 2.300 1.00 61.35 N ATOM 967 CA ARG A 60 -4.513 -8.864 3.544 1.00 52.55 C ATOM 968 C ARG A 60 -3.315 -9.447 4.313 1.00 10.22 C ATOM 969 O ARG A 60 -3.321 -10.621 4.700 1.00 32.30 O ATOM 970 CB ARG A 60 -5.759 -8.877 4.442 1.00 51.40 C ATOM 971 CG ARG A 60 -5.642 -7.956 5.657 1.00 43.21 C ATOM 972 CD ARG A 60 -6.750 -8.205 6.678 1.00 41.24 C ATOM 973 NE ARG A 60 -6.668 -9.549 7.245 1.00 21.11 N ATOM 974 CZ ARG A 60 -7.449 -10.008 8.186 1.00 12.12 C ATOM 975 NH1 ARG A 60 -8.379 -9.268 8.700 1.00 65.31 N ATOM 976 NH2 ARG A 60 -7.280 -11.211 8.622 1.00 41.04 N ATOM 0 H ARG A 60 -5.715 -9.948 2.200 1.00 61.35 H new ATOM 0 HA ARG A 60 -4.281 -7.835 3.270 1.00 52.55 H new ATOM 0 HB2 ARG A 60 -6.626 -8.579 3.852 1.00 51.40 H new ATOM 0 HB3 ARG A 60 -5.941 -9.896 4.784 1.00 51.40 H new ATOM 0 HG2 ARG A 60 -4.672 -8.105 6.132 1.00 43.21 H new ATOM 0 HG3 ARG A 60 -5.680 -6.917 5.329 1.00 43.21 H new ATOM 0 HD2 ARG A 60 -6.681 -7.468 7.478 1.00 41.24 H new ATOM 0 HD3 ARG A 60 -7.721 -8.069 6.202 1.00 41.24 H new ATOM 0 HE ARG A 60 -5.949 -10.174 6.880 1.00 21.11 H new ATOM 0 HH11 ARG A 60 -8.510 -8.312 8.371 1.00 65.31 H new ATOM 0 HH12 ARG A 60 -8.981 -9.642 9.434 1.00 65.31 H new ATOM 0 HH21 ARG A 60 -6.541 -11.796 8.232 1.00 41.04 H new ATOM 0 HH22 ARG A 60 -7.886 -11.577 9.357 1.00 41.04 H new ATOM 990 N GLY A 61 -2.294 -8.623 4.521 1.00 11.14 N ATOM 991 CA GLY A 61 -1.084 -9.060 5.206 1.00 14.34 C ATOM 992 C GLY A 61 0.142 -9.041 4.301 1.00 45.20 C ATOM 993 O GLY A 61 1.275 -9.017 4.782 1.00 34.11 O ATOM 0 H GLY A 61 -2.281 -7.647 4.224 1.00 11.14 H new ATOM 0 HA2 GLY A 61 -0.905 -8.415 6.067 1.00 14.34 H new ATOM 0 HA3 GLY A 61 -1.232 -10.070 5.589 1.00 14.34 H new ATOM 997 N ALA A 62 -0.087 -9.058 2.988 1.00 24.11 N ATOM 998 CA ALA A 62 1.003 -9.061 2.003 1.00 31.41 C ATOM 999 C ALA A 62 1.607 -7.659 1.798 1.00 62.44 C ATOM 1000 O ALA A 62 0.942 -6.642 2.009 1.00 64.13 O ATOM 1001 CB ALA A 62 0.501 -9.618 0.673 1.00 33.45 C ATOM 0 H ALA A 62 -1.021 -9.070 2.577 1.00 24.11 H new ATOM 0 HA ALA A 62 1.795 -9.700 2.393 1.00 31.41 H new ATOM 0 HB1 ALA A 62 1.315 -9.617 -0.052 1.00 33.45 H new ATOM 0 HB2 ALA A 62 0.144 -10.638 0.817 1.00 33.45 H new ATOM 0 HB3 ALA A 62 -0.315 -8.997 0.303 1.00 33.45 H new ATOM 1007 N VAL A 63 2.872 -7.621 1.385 1.00 30.05 N ATOM 1008 CA VAL A 63 3.582 -6.360 1.133 1.00 55.02 C ATOM 1009 C VAL A 63 3.753 -6.096 -0.375 1.00 2.41 C ATOM 1010 O VAL A 63 4.458 -6.826 -1.071 1.00 71.51 O ATOM 1011 CB VAL A 63 4.978 -6.363 1.810 1.00 15.20 C ATOM 1012 CG1 VAL A 63 5.741 -5.075 1.505 1.00 33.54 C ATOM 1013 CG2 VAL A 63 4.839 -6.567 3.319 1.00 4.43 C ATOM 0 H VAL A 63 3.434 -8.455 1.215 1.00 30.05 H new ATOM 0 HA VAL A 63 2.973 -5.564 1.562 1.00 55.02 H new ATOM 0 HB VAL A 63 5.552 -7.194 1.400 1.00 15.20 H new ATOM 0 HG11 VAL A 63 6.715 -5.105 1.992 1.00 33.54 H new ATOM 0 HG12 VAL A 63 5.877 -4.979 0.428 1.00 33.54 H new ATOM 0 HG13 VAL A 63 5.176 -4.220 1.877 1.00 33.54 H new ATOM 0 HG21 VAL A 63 5.827 -6.567 3.779 1.00 4.43 H new ATOM 0 HG22 VAL A 63 4.242 -5.759 3.742 1.00 4.43 H new ATOM 0 HG23 VAL A 63 4.349 -7.521 3.514 1.00 4.43 H new ATOM 1023 N VAL A 64 3.103 -5.046 -0.870 1.00 11.40 N ATOM 1024 CA VAL A 64 3.225 -4.648 -2.277 1.00 20.12 C ATOM 1025 C VAL A 64 4.145 -3.420 -2.436 1.00 31.51 C ATOM 1026 O VAL A 64 3.879 -2.346 -1.897 1.00 41.41 O ATOM 1027 CB VAL A 64 1.833 -4.354 -2.910 1.00 52.20 C ATOM 1028 CG1 VAL A 64 0.990 -5.627 -2.978 1.00 43.33 C ATOM 1029 CG2 VAL A 64 1.089 -3.256 -2.144 1.00 11.15 C ATOM 0 H VAL A 64 2.484 -4.451 -0.319 1.00 11.40 H new ATOM 0 HA VAL A 64 3.673 -5.489 -2.806 1.00 20.12 H new ATOM 0 HB VAL A 64 2.002 -3.995 -3.925 1.00 52.20 H new ATOM 0 HG11 VAL A 64 0.022 -5.399 -3.423 1.00 43.33 H new ATOM 0 HG12 VAL A 64 1.503 -6.371 -3.587 1.00 43.33 H new ATOM 0 HG13 VAL A 64 0.843 -6.020 -1.972 1.00 43.33 H new ATOM 0 HG21 VAL A 64 0.122 -3.077 -2.613 1.00 11.15 H new ATOM 0 HG22 VAL A 64 0.939 -3.571 -1.111 1.00 11.15 H new ATOM 0 HG23 VAL A 64 1.677 -2.338 -2.162 1.00 11.15 H new ATOM 1039 N GLU A 65 5.238 -3.593 -3.171 1.00 40.03 N ATOM 1040 CA GLU A 65 6.199 -2.512 -3.412 1.00 31.20 C ATOM 1041 C GLU A 65 5.680 -1.535 -4.484 1.00 72.43 C ATOM 1042 O GLU A 65 5.610 -1.871 -5.670 1.00 40.40 O ATOM 1043 CB GLU A 65 7.548 -3.105 -3.843 1.00 33.24 C ATOM 1044 CG GLU A 65 8.666 -2.078 -3.985 1.00 21.41 C ATOM 1045 CD GLU A 65 9.948 -2.679 -4.547 1.00 43.05 C ATOM 1046 OE1 GLU A 65 10.650 -3.404 -3.810 1.00 22.33 O ATOM 1047 OE2 GLU A 65 10.248 -2.448 -5.736 1.00 1.20 O ATOM 0 H GLU A 65 5.486 -4.477 -3.615 1.00 40.03 H new ATOM 0 HA GLU A 65 6.329 -1.954 -2.485 1.00 31.20 H new ATOM 0 HB2 GLU A 65 7.851 -3.857 -3.114 1.00 33.24 H new ATOM 0 HB3 GLU A 65 7.419 -3.619 -4.796 1.00 33.24 H new ATOM 0 HG2 GLU A 65 8.332 -1.271 -4.637 1.00 21.41 H new ATOM 0 HG3 GLU A 65 8.874 -1.636 -3.011 1.00 21.41 H new ATOM 1054 N THR A 66 5.303 -0.332 -4.053 1.00 41.44 N ATOM 1055 CA THR A 66 4.792 0.703 -4.964 1.00 31.40 C ATOM 1056 C THR A 66 5.859 1.765 -5.247 1.00 4.44 C ATOM 1057 O THR A 66 6.898 1.801 -4.590 1.00 24.42 O ATOM 1058 CB THR A 66 3.548 1.417 -4.379 1.00 31.41 C ATOM 1059 OG1 THR A 66 3.939 2.275 -3.293 1.00 34.11 O ATOM 1060 CG2 THR A 66 2.516 0.409 -3.886 1.00 11.01 C ATOM 0 H THR A 66 5.340 -0.045 -3.075 1.00 41.44 H new ATOM 0 HA THR A 66 4.518 0.191 -5.887 1.00 31.40 H new ATOM 0 HB THR A 66 3.097 2.012 -5.173 1.00 31.41 H new ATOM 0 HG1 THR A 66 4.541 1.788 -2.692 1.00 34.11 H new ATOM 0 HG21 THR A 66 1.654 0.939 -3.481 1.00 11.01 H new ATOM 0 HG22 THR A 66 2.197 -0.221 -4.716 1.00 11.01 H new ATOM 0 HG23 THR A 66 2.958 -0.213 -3.108 1.00 11.01 H new ATOM 1068 N ASN A 67 5.593 2.640 -6.218 1.00 60.12 N ATOM 1069 CA ASN A 67 6.545 3.709 -6.572 1.00 62.34 C ATOM 1070 C ASN A 67 6.860 4.644 -5.380 1.00 22.31 C ATOM 1071 O ASN A 67 7.885 5.329 -5.371 1.00 1.51 O ATOM 1072 CB ASN A 67 6.031 4.532 -7.768 1.00 64.33 C ATOM 1073 CG ASN A 67 4.859 5.448 -7.439 1.00 11.51 C ATOM 1074 OD1 ASN A 67 4.748 6.539 -7.984 1.00 63.31 O ATOM 1075 ND2 ASN A 67 3.962 5.021 -6.572 1.00 34.12 N ATOM 0 H ASN A 67 4.737 2.636 -6.772 1.00 60.12 H new ATOM 0 HA ASN A 67 7.474 3.213 -6.852 1.00 62.34 H new ATOM 0 HB2 ASN A 67 6.851 5.135 -8.158 1.00 64.33 H new ATOM 0 HB3 ASN A 67 5.732 3.849 -8.563 1.00 64.33 H new ATOM 0 HD21 ASN A 67 3.156 5.603 -6.344 1.00 34.12 H new ATOM 0 HD22 ASN A 67 4.074 4.109 -6.130 1.00 34.12 H new ATOM 1082 N LEU A 68 5.977 4.668 -4.379 1.00 2.15 N ATOM 1083 CA LEU A 68 6.189 5.481 -3.170 1.00 34.11 C ATOM 1084 C LEU A 68 6.953 4.691 -2.093 1.00 73.04 C ATOM 1085 O LEU A 68 7.628 5.273 -1.236 1.00 22.10 O ATOM 1086 CB LEU A 68 4.841 5.953 -2.601 1.00 61.12 C ATOM 1087 CG LEU A 68 3.987 6.824 -3.540 1.00 25.13 C ATOM 1088 CD1 LEU A 68 2.663 7.195 -2.873 1.00 0.45 C ATOM 1089 CD2 LEU A 68 4.751 8.078 -3.965 1.00 43.41 C ATOM 0 H LEU A 68 5.107 4.135 -4.378 1.00 2.15 H new ATOM 0 HA LEU A 68 6.787 6.347 -3.454 1.00 34.11 H new ATOM 0 HB2 LEU A 68 4.259 5.075 -2.321 1.00 61.12 H new ATOM 0 HB3 LEU A 68 5.031 6.515 -1.687 1.00 61.12 H new ATOM 0 HG LEU A 68 3.767 6.244 -4.436 1.00 25.13 H new ATOM 0 HD11 LEU A 68 2.073 7.811 -3.552 1.00 0.45 H new ATOM 0 HD12 LEU A 68 2.110 6.287 -2.633 1.00 0.45 H new ATOM 0 HD13 LEU A 68 2.861 7.752 -1.957 1.00 0.45 H new ATOM 0 HD21 LEU A 68 4.127 8.677 -4.628 1.00 43.41 H new ATOM 0 HD22 LEU A 68 5.009 8.663 -3.082 1.00 43.41 H new ATOM 0 HD23 LEU A 68 5.663 7.789 -4.488 1.00 43.41 H new ATOM 1101 N GLY A 69 6.843 3.369 -2.150 1.00 41.41 N ATOM 1102 CA GLY A 69 7.467 2.512 -1.151 1.00 63.20 C ATOM 1103 C GLY A 69 6.673 1.236 -0.890 1.00 31.03 C ATOM 1104 O GLY A 69 5.651 0.985 -1.538 1.00 73.30 O ATOM 0 H GLY A 69 6.329 2.869 -2.875 1.00 41.41 H new ATOM 0 HA2 GLY A 69 8.472 2.248 -1.481 1.00 63.20 H new ATOM 0 HA3 GLY A 69 7.573 3.066 -0.218 1.00 63.20 H new ATOM 1108 N ASN A 70 7.137 0.431 0.059 1.00 13.31 N ATOM 1109 CA ASN A 70 6.472 -0.831 0.400 1.00 13.04 C ATOM 1110 C ASN A 70 5.156 -0.595 1.163 1.00 54.33 C ATOM 1111 O ASN A 70 5.143 -0.014 2.248 1.00 1.34 O ATOM 1112 CB ASN A 70 7.420 -1.717 1.213 1.00 34.43 C ATOM 1113 CG ASN A 70 8.663 -2.065 0.418 1.00 41.30 C ATOM 1114 OD1 ASN A 70 9.646 -1.334 0.428 1.00 60.03 O ATOM 1115 ND2 ASN A 70 8.625 -3.177 -0.289 1.00 61.20 N ATOM 0 H ASN A 70 7.973 0.626 0.610 1.00 13.31 H new ATOM 0 HA ASN A 70 6.217 -1.340 -0.529 1.00 13.04 H new ATOM 0 HB2 ASN A 70 7.705 -1.203 2.131 1.00 34.43 H new ATOM 0 HB3 ASN A 70 6.905 -2.632 1.506 1.00 34.43 H new ATOM 0 HD21 ASN A 70 9.431 -3.452 -0.851 1.00 61.20 H new ATOM 0 HD22 ASN A 70 7.790 -3.762 -0.274 1.00 61.20 H new ATOM 1122 N VAL A 71 4.053 -1.057 0.581 1.00 55.44 N ATOM 1123 CA VAL A 71 2.714 -0.863 1.149 1.00 4.34 C ATOM 1124 C VAL A 71 2.107 -2.199 1.613 1.00 24.51 C ATOM 1125 O VAL A 71 2.179 -3.197 0.905 1.00 2.13 O ATOM 1126 CB VAL A 71 1.775 -0.208 0.105 1.00 71.22 C ATOM 1127 CG1 VAL A 71 0.356 -0.043 0.650 1.00 72.44 C ATOM 1128 CG2 VAL A 71 2.347 1.133 -0.351 1.00 3.45 C ATOM 0 H VAL A 71 4.058 -1.576 -0.297 1.00 55.44 H new ATOM 0 HA VAL A 71 2.814 -0.206 2.013 1.00 4.34 H new ATOM 0 HB VAL A 71 1.713 -0.872 -0.757 1.00 71.22 H new ATOM 0 HG11 VAL A 71 -0.274 0.420 -0.110 1.00 72.44 H new ATOM 0 HG12 VAL A 71 -0.049 -1.020 0.912 1.00 72.44 H new ATOM 0 HG13 VAL A 71 0.378 0.590 1.537 1.00 72.44 H new ATOM 0 HG21 VAL A 71 1.678 1.583 -1.084 1.00 3.45 H new ATOM 0 HG22 VAL A 71 2.445 1.798 0.507 1.00 3.45 H new ATOM 0 HG23 VAL A 71 3.327 0.976 -0.802 1.00 3.45 H new ATOM 1138 N ARG A 72 1.511 -2.215 2.803 1.00 5.14 N ATOM 1139 CA ARG A 72 0.895 -3.433 3.341 1.00 2.32 C ATOM 1140 C ARG A 72 -0.592 -3.510 2.965 1.00 51.24 C ATOM 1141 O ARG A 72 -1.349 -2.571 3.221 1.00 25.14 O ATOM 1142 CB ARG A 72 1.019 -3.462 4.871 1.00 33.22 C ATOM 1143 CG ARG A 72 0.680 -4.814 5.492 1.00 73.04 C ATOM 1144 CD ARG A 72 0.532 -4.729 7.009 1.00 72.24 C ATOM 1145 NE ARG A 72 1.734 -4.211 7.664 1.00 44.04 N ATOM 1146 CZ ARG A 72 1.734 -3.640 8.841 1.00 4.05 C ATOM 1147 NH1 ARG A 72 0.633 -3.503 9.507 1.00 12.44 N ATOM 1148 NH2 ARG A 72 2.839 -3.201 9.353 1.00 34.14 N ATOM 0 H ARG A 72 1.440 -1.402 3.415 1.00 5.14 H new ATOM 0 HA ARG A 72 1.419 -4.286 2.910 1.00 2.32 H new ATOM 0 HB2 ARG A 72 2.037 -3.191 5.149 1.00 33.22 H new ATOM 0 HB3 ARG A 72 0.360 -2.703 5.294 1.00 33.22 H new ATOM 0 HG2 ARG A 72 -0.247 -5.189 5.058 1.00 73.04 H new ATOM 0 HG3 ARG A 72 1.462 -5.532 5.244 1.00 73.04 H new ATOM 0 HD2 ARG A 72 -0.315 -4.087 7.252 1.00 72.24 H new ATOM 0 HD3 ARG A 72 0.306 -5.719 7.404 1.00 72.24 H new ATOM 0 HE ARG A 72 2.624 -4.300 7.174 1.00 44.04 H new ATOM 0 HH11 ARG A 72 -0.246 -3.842 9.115 1.00 12.44 H new ATOM 0 HH12 ARG A 72 0.644 -3.056 10.424 1.00 12.44 H new ATOM 0 HH21 ARG A 72 3.714 -3.300 8.838 1.00 34.14 H new ATOM 0 HH22 ARG A 72 2.834 -2.756 10.271 1.00 34.14 H new ATOM 1162 N VAL A 73 -1.010 -4.625 2.368 1.00 62.41 N ATOM 1163 CA VAL A 73 -2.427 -4.846 2.068 1.00 62.32 C ATOM 1164 C VAL A 73 -3.221 -5.046 3.368 1.00 35.41 C ATOM 1165 O VAL A 73 -3.180 -6.115 3.971 1.00 22.55 O ATOM 1166 CB VAL A 73 -2.637 -6.085 1.153 1.00 41.00 C ATOM 1167 CG1 VAL A 73 -4.099 -6.210 0.728 1.00 41.30 C ATOM 1168 CG2 VAL A 73 -1.721 -6.031 -0.069 1.00 70.22 C ATOM 0 H VAL A 73 -0.393 -5.386 2.083 1.00 62.41 H new ATOM 0 HA VAL A 73 -2.786 -3.962 1.541 1.00 62.32 H new ATOM 0 HB VAL A 73 -2.374 -6.971 1.731 1.00 41.00 H new ATOM 0 HG11 VAL A 73 -4.219 -7.085 0.089 1.00 41.30 H new ATOM 0 HG12 VAL A 73 -4.727 -6.318 1.612 1.00 41.30 H new ATOM 0 HG13 VAL A 73 -4.396 -5.316 0.179 1.00 41.30 H new ATOM 0 HG21 VAL A 73 -1.891 -6.911 -0.690 1.00 70.22 H new ATOM 0 HG22 VAL A 73 -1.937 -5.132 -0.646 1.00 70.22 H new ATOM 0 HG23 VAL A 73 -0.681 -6.012 0.256 1.00 70.22 H new ATOM 1178 N THR A 74 -3.908 -4.006 3.824 1.00 23.32 N ATOM 1179 CA THR A 74 -4.720 -4.095 5.048 1.00 71.20 C ATOM 1180 C THR A 74 -6.208 -4.235 4.729 1.00 23.02 C ATOM 1181 O THR A 74 -6.976 -4.775 5.527 1.00 45.31 O ATOM 1182 CB THR A 74 -4.515 -2.864 5.952 1.00 54.44 C ATOM 1183 OG1 THR A 74 -4.771 -1.663 5.206 1.00 60.12 O ATOM 1184 CG2 THR A 74 -3.095 -2.840 6.515 1.00 50.23 C ATOM 0 H THR A 74 -3.924 -3.092 3.372 1.00 23.32 H new ATOM 0 HA THR A 74 -4.384 -4.988 5.576 1.00 71.20 H new ATOM 0 HB THR A 74 -5.214 -2.924 6.786 1.00 54.44 H new ATOM 0 HG1 THR A 74 -4.641 -0.884 5.786 1.00 60.12 H new ATOM 0 HG21 THR A 74 -2.970 -1.963 7.151 1.00 50.23 H new ATOM 0 HG22 THR A 74 -2.921 -3.742 7.102 1.00 50.23 H new ATOM 0 HG23 THR A 74 -2.379 -2.798 5.694 1.00 50.23 H new ATOM 1192 N SER A 75 -6.613 -3.740 3.566 1.00 63.13 N ATOM 1193 CA SER A 75 -7.994 -3.889 3.097 1.00 42.40 C ATOM 1194 C SER A 75 -8.097 -5.026 2.073 1.00 12.51 C ATOM 1195 O SER A 75 -7.111 -5.704 1.779 1.00 13.52 O ATOM 1196 CB SER A 75 -8.492 -2.578 2.481 1.00 51.53 C ATOM 1197 OG SER A 75 -9.845 -2.681 2.062 1.00 53.44 O ATOM 0 H SER A 75 -6.006 -3.229 2.925 1.00 63.13 H new ATOM 0 HA SER A 75 -8.622 -4.136 3.953 1.00 42.40 H new ATOM 0 HB2 SER A 75 -8.396 -1.773 3.209 1.00 51.53 H new ATOM 0 HB3 SER A 75 -7.865 -2.314 1.629 1.00 51.53 H new ATOM 0 HG SER A 75 -10.133 -1.828 1.675 1.00 53.44 H new ATOM 1284 N VAL A 82 -11.813 -0.620 -5.626 1.00 32.23 N ATOM 1285 CA VAL A 82 -10.463 -0.112 -5.344 1.00 71.44 C ATOM 1286 C VAL A 82 -9.745 -0.952 -4.262 1.00 63.43 C ATOM 1287 O VAL A 82 -10.364 -1.769 -3.574 1.00 74.54 O ATOM 1288 CB VAL A 82 -10.523 1.380 -4.908 1.00 42.30 C ATOM 1289 CG1 VAL A 82 -11.162 1.529 -3.527 1.00 14.44 C ATOM 1290 CG2 VAL A 82 -9.137 2.034 -4.952 1.00 52.33 C ATOM 0 HA VAL A 82 -9.887 -0.194 -6.266 1.00 71.44 H new ATOM 0 HB VAL A 82 -11.155 1.904 -5.624 1.00 42.30 H new ATOM 0 HG11 VAL A 82 -11.189 2.583 -3.251 1.00 14.44 H new ATOM 0 HG12 VAL A 82 -12.178 1.134 -3.551 1.00 14.44 H new ATOM 0 HG13 VAL A 82 -10.575 0.977 -2.793 1.00 14.44 H new ATOM 0 HG21 VAL A 82 -9.216 3.076 -4.641 1.00 52.33 H new ATOM 0 HG22 VAL A 82 -8.463 1.505 -4.278 1.00 52.33 H new ATOM 0 HG23 VAL A 82 -8.745 1.987 -5.968 1.00 52.33 H new ATOM 1300 N ILE A 83 -8.428 -0.768 -4.144 1.00 52.10 N ATOM 1301 CA ILE A 83 -7.622 -1.459 -3.127 1.00 60.55 C ATOM 1302 C ILE A 83 -7.003 -0.449 -2.144 1.00 35.10 C ATOM 1303 O ILE A 83 -6.498 0.593 -2.558 1.00 43.32 O ATOM 1304 CB ILE A 83 -6.479 -2.279 -3.785 1.00 74.52 C ATOM 1305 CG1 ILE A 83 -7.024 -3.139 -4.939 1.00 30.23 C ATOM 1306 CG2 ILE A 83 -5.773 -3.157 -2.748 1.00 44.14 C ATOM 1307 CD1 ILE A 83 -5.958 -3.935 -5.670 1.00 54.04 C ATOM 0 H ILE A 83 -7.891 -0.142 -4.744 1.00 52.10 H new ATOM 0 HA ILE A 83 -8.288 -2.134 -2.589 1.00 60.55 H new ATOM 0 HB ILE A 83 -5.750 -1.579 -4.192 1.00 74.52 H new ATOM 0 HG12 ILE A 83 -7.771 -3.828 -4.544 1.00 30.23 H new ATOM 0 HG13 ILE A 83 -7.533 -2.491 -5.653 1.00 30.23 H new ATOM 0 HG21 ILE A 83 -4.976 -3.722 -3.232 1.00 44.14 H new ATOM 0 HG22 ILE A 83 -5.348 -2.527 -1.967 1.00 44.14 H new ATOM 0 HG23 ILE A 83 -6.491 -3.848 -2.307 1.00 44.14 H new ATOM 0 HD11 ILE A 83 -6.421 -4.515 -6.469 1.00 54.04 H new ATOM 0 HD12 ILE A 83 -5.223 -3.253 -6.096 1.00 54.04 H new ATOM 0 HD13 ILE A 83 -5.464 -4.610 -4.971 1.00 54.04 H new ATOM 1319 N ASN A 84 -7.046 -0.758 -0.849 1.00 30.23 N ATOM 1320 CA ASN A 84 -6.458 0.121 0.178 1.00 32.32 C ATOM 1321 C ASN A 84 -5.286 -0.561 0.910 1.00 43.34 C ATOM 1322 O ASN A 84 -5.329 -1.759 1.204 1.00 64.44 O ATOM 1323 CB ASN A 84 -7.525 0.548 1.197 1.00 21.13 C ATOM 1324 CG ASN A 84 -8.565 1.493 0.620 1.00 32.33 C ATOM 1325 OD1 ASN A 84 -8.868 1.466 -0.566 1.00 11.12 O ATOM 1326 ND2 ASN A 84 -9.133 2.331 1.463 1.00 10.40 N ATOM 0 H ASN A 84 -7.478 -1.605 -0.480 1.00 30.23 H new ATOM 0 HA ASN A 84 -6.072 1.003 -0.334 1.00 32.32 H new ATOM 0 HB2 ASN A 84 -8.026 -0.340 1.582 1.00 21.13 H new ATOM 0 HB3 ASN A 84 -7.036 1.030 2.044 1.00 21.13 H new ATOM 0 HD21 ASN A 84 -9.846 2.981 1.133 1.00 10.40 H new ATOM 0 HD22 ASN A 84 -8.859 2.330 2.446 1.00 10.40 H new ATOM 1333 N GLY A 85 -4.251 0.220 1.214 1.00 24.25 N ATOM 1334 CA GLY A 85 -3.079 -0.301 1.913 1.00 10.01 C ATOM 1335 C GLY A 85 -2.367 0.757 2.753 1.00 24.43 C ATOM 1336 O GLY A 85 -2.718 1.936 2.706 1.00 43.45 O ATOM 0 H GLY A 85 -4.200 1.213 0.988 1.00 24.25 H new ATOM 0 HA2 GLY A 85 -3.384 -1.125 2.558 1.00 10.01 H new ATOM 0 HA3 GLY A 85 -2.379 -0.709 1.184 1.00 10.01 H new ATOM 1340 N VAL A 86 -1.356 0.344 3.520 1.00 12.14 N ATOM 1341 CA VAL A 86 -0.631 1.263 4.414 1.00 75.41 C ATOM 1342 C VAL A 86 0.867 1.331 4.071 1.00 75.11 C ATOM 1343 O VAL A 86 1.516 0.303 3.907 1.00 4.24 O ATOM 1344 CB VAL A 86 -0.779 0.827 5.894 1.00 54.32 C ATOM 1345 CG1 VAL A 86 -0.331 1.938 6.840 1.00 3.45 C ATOM 1346 CG2 VAL A 86 -2.212 0.403 6.189 1.00 33.42 C ATOM 0 H VAL A 86 -1.018 -0.618 3.544 1.00 12.14 H new ATOM 0 HA VAL A 86 -1.073 2.249 4.271 1.00 75.41 H new ATOM 0 HB VAL A 86 -0.130 -0.033 6.060 1.00 54.32 H new ATOM 0 HG11 VAL A 86 -0.445 1.605 7.872 1.00 3.45 H new ATOM 0 HG12 VAL A 86 0.715 2.178 6.650 1.00 3.45 H new ATOM 0 HG13 VAL A 86 -0.942 2.825 6.675 1.00 3.45 H new ATOM 0 HG21 VAL A 86 -2.294 0.101 7.233 1.00 33.42 H new ATOM 0 HG22 VAL A 86 -2.885 1.239 5.999 1.00 33.42 H new ATOM 0 HG23 VAL A 86 -2.483 -0.435 5.546 1.00 33.42 H new ATOM 1356 N LEU A 87 1.415 2.541 3.975 1.00 71.41 N ATOM 1357 CA LEU A 87 2.846 2.722 3.690 1.00 53.41 C ATOM 1358 C LEU A 87 3.707 2.325 4.906 1.00 55.44 C ATOM 1359 O LEU A 87 3.780 3.055 5.893 1.00 42.43 O ATOM 1360 CB LEU A 87 3.123 4.183 3.306 1.00 12.54 C ATOM 1361 CG LEU A 87 4.576 4.502 2.908 1.00 51.32 C ATOM 1362 CD1 LEU A 87 4.984 3.730 1.651 1.00 73.32 C ATOM 1363 CD2 LEU A 87 4.760 6.006 2.709 1.00 54.33 C ATOM 0 H LEU A 87 0.895 3.411 4.089 1.00 71.41 H new ATOM 0 HA LEU A 87 3.113 2.072 2.856 1.00 53.41 H new ATOM 0 HB2 LEU A 87 2.470 4.452 2.475 1.00 12.54 H new ATOM 0 HB3 LEU A 87 2.847 4.820 4.147 1.00 12.54 H new ATOM 0 HG LEU A 87 5.229 4.182 3.721 1.00 51.32 H new ATOM 0 HD11 LEU A 87 6.014 3.974 1.393 1.00 73.32 H new ATOM 0 HD12 LEU A 87 4.901 2.659 1.838 1.00 73.32 H new ATOM 0 HD13 LEU A 87 4.328 4.006 0.826 1.00 73.32 H new ATOM 0 HD21 LEU A 87 5.793 6.212 2.428 1.00 54.33 H new ATOM 0 HD22 LEU A 87 4.093 6.353 1.920 1.00 54.33 H new ATOM 0 HD23 LEU A 87 4.525 6.527 3.637 1.00 54.33 H new ATOM 1375 N ILE A 88 4.369 1.173 4.828 1.00 11.40 N ATOM 1376 CA ILE A 88 5.123 0.647 5.974 1.00 12.42 C ATOM 1377 C ILE A 88 6.634 0.825 5.803 1.00 71.21 C ATOM 1378 O ILE A 88 7.118 1.226 4.744 1.00 42.42 O ATOM 1379 CB ILE A 88 4.812 -0.848 6.213 1.00 60.51 C ATOM 1380 CG1 ILE A 88 5.335 -1.692 5.041 1.00 53.10 C ATOM 1381 CG2 ILE A 88 3.311 -1.046 6.423 1.00 4.24 C ATOM 1382 CD1 ILE A 88 4.925 -3.149 5.088 1.00 45.45 C ATOM 0 H ILE A 88 4.402 0.587 3.994 1.00 11.40 H new ATOM 0 HA ILE A 88 4.803 1.226 6.840 1.00 12.42 H new ATOM 0 HB ILE A 88 5.322 -1.182 7.117 1.00 60.51 H new ATOM 0 HG12 ILE A 88 4.978 -1.257 4.108 1.00 53.10 H new ATOM 0 HG13 ILE A 88 6.423 -1.634 5.024 1.00 53.10 H new ATOM 0 HG21 ILE A 88 3.103 -2.103 6.590 1.00 4.24 H new ATOM 0 HG22 ILE A 88 2.986 -0.471 7.290 1.00 4.24 H new ATOM 0 HG23 ILE A 88 2.772 -0.706 5.539 1.00 4.24 H new ATOM 0 HD11 ILE A 88 5.337 -3.671 4.224 1.00 45.45 H new ATOM 0 HD12 ILE A 88 5.305 -3.605 6.002 1.00 45.45 H new ATOM 0 HD13 ILE A 88 3.838 -3.222 5.071 1.00 45.45 H new ATOM 1394 N ARG A 89 7.376 0.524 6.865 1.00 33.15 N ATOM 1395 CA ARG A 89 8.835 0.728 6.891 1.00 54.21 C ATOM 1396 C ARG A 89 9.570 -0.412 7.627 1.00 65.41 C ATOM 1397 O ARG A 89 10.740 -0.269 7.982 1.00 34.44 O ATOM 1398 CB ARG A 89 9.192 2.074 7.565 1.00 41.13 C ATOM 1399 CG ARG A 89 8.953 3.327 6.708 1.00 60.25 C ATOM 1400 CD ARG A 89 7.513 3.842 6.775 1.00 14.44 C ATOM 1401 NE ARG A 89 7.345 5.071 5.996 1.00 12.55 N ATOM 1402 CZ ARG A 89 6.320 5.882 6.090 1.00 62.45 C ATOM 1403 NH1 ARG A 89 5.331 5.624 6.883 1.00 22.10 N ATOM 1404 NH2 ARG A 89 6.289 6.951 5.371 1.00 72.00 N ATOM 0 H ARG A 89 6.995 0.135 7.728 1.00 33.15 H new ATOM 0 HA ARG A 89 9.164 0.736 5.852 1.00 54.21 H new ATOM 0 HB2 ARG A 89 8.611 2.166 8.482 1.00 41.13 H new ATOM 0 HB3 ARG A 89 10.243 2.048 7.854 1.00 41.13 H new ATOM 0 HG2 ARG A 89 9.629 4.117 7.035 1.00 60.25 H new ATOM 0 HG3 ARG A 89 9.203 3.102 5.671 1.00 60.25 H new ATOM 0 HD2 ARG A 89 6.834 3.076 6.400 1.00 14.44 H new ATOM 0 HD3 ARG A 89 7.240 4.028 7.814 1.00 14.44 H new ATOM 0 HE ARG A 89 8.080 5.313 5.331 1.00 12.55 H new ATOM 0 HH11 ARG A 89 5.340 4.776 7.450 1.00 22.10 H new ATOM 0 HH12 ARG A 89 4.543 6.269 6.941 1.00 22.10 H new ATOM 0 HH21 ARG A 89 7.058 7.160 4.735 1.00 72.00 H new ATOM 0 HH22 ARG A 89 5.495 7.588 5.438 1.00 72.00 H new