USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=6 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 Single : A 23 THR OG1 : rot 25:sc= 0.0351 USER MOD Single : A 26 ASN : amide:sc= -1.27 X(o=-1.3,f=-1.5) USER MOD Single : A 32 THR OG1 : rot -64:sc= 0.18 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.0378 X(o=-0.038,f=-0.038) USER MOD Single : A 59 THR OG1 : rot 180:sc=-0.00693 USER MOD Single : A 66 THR OG1 : rot -47:sc= 1.22 USER MOD Single : A 67 ASN : amide:sc= -0.0124 K(o=-0.012,f=-11!) USER MOD Single : A 70 ASN : amide:sc= -0.683 X(o=-0.68,f=-0.78) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 84 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -2.323 -0.831 -12.483 1.00 72.13 N ATOM 367 CA THR A 23 -2.164 -1.426 -11.147 1.00 64.41 C ATOM 368 C THR A 23 -1.812 -0.350 -10.107 1.00 65.13 C ATOM 369 O THR A 23 -0.719 0.222 -10.128 1.00 41.33 O ATOM 370 CB THR A 23 -1.068 -2.525 -11.143 1.00 53.24 C ATOM 371 OG1 THR A 23 -1.401 -3.573 -12.070 1.00 21.30 O ATOM 372 CG2 THR A 23 -0.891 -3.129 -9.753 1.00 44.21 C ATOM 0 HA THR A 23 -3.118 -1.883 -10.883 1.00 64.41 H new ATOM 0 HB THR A 23 -0.133 -2.051 -11.443 1.00 53.24 H new ATOM 0 HG1 THR A 23 -1.989 -3.217 -12.769 1.00 21.30 H new ATOM 0 HG21 THR A 23 -0.116 -3.895 -9.785 1.00 44.21 H new ATOM 0 HG22 THR A 23 -0.600 -2.348 -9.051 1.00 44.21 H new ATOM 0 HG23 THR A 23 -1.830 -3.576 -9.428 1.00 44.21 H new ATOM 380 N ARG A 24 -2.737 -0.099 -9.180 1.00 65.52 N ATOM 381 CA ARG A 24 -2.599 0.992 -8.202 1.00 70.45 C ATOM 382 C ARG A 24 -3.205 0.603 -6.843 1.00 14.11 C ATOM 383 O ARG A 24 -3.990 -0.339 -6.748 1.00 14.43 O ATOM 384 CB ARG A 24 -3.286 2.261 -8.738 1.00 62.02 C ATOM 385 CG ARG A 24 -2.603 2.873 -9.963 1.00 5.45 C ATOM 386 CD ARG A 24 -3.458 3.961 -10.608 1.00 21.41 C ATOM 387 NE ARG A 24 -4.703 3.422 -11.161 1.00 22.14 N ATOM 388 CZ ARG A 24 -5.683 4.157 -11.619 1.00 71.42 C ATOM 389 NH1 ARG A 24 -5.596 5.448 -11.624 1.00 44.14 N ATOM 390 NH2 ARG A 24 -6.752 3.603 -12.090 1.00 1.22 N ATOM 0 H ARG A 24 -3.597 -0.638 -9.082 1.00 65.52 H new ATOM 0 HA ARG A 24 -1.536 1.185 -8.055 1.00 70.45 H new ATOM 0 HB2 ARG A 24 -4.318 2.022 -8.993 1.00 62.02 H new ATOM 0 HB3 ARG A 24 -3.318 3.006 -7.943 1.00 62.02 H new ATOM 0 HG2 ARG A 24 -1.641 3.293 -9.670 1.00 5.45 H new ATOM 0 HG3 ARG A 24 -2.399 2.090 -10.694 1.00 5.45 H new ATOM 0 HD2 ARG A 24 -3.691 4.726 -9.867 1.00 21.41 H new ATOM 0 HD3 ARG A 24 -2.889 4.447 -11.401 1.00 21.41 H new ATOM 0 HE ARG A 24 -4.813 2.408 -11.191 1.00 22.14 H new ATOM 0 HH11 ARG A 24 -4.756 5.904 -11.268 1.00 44.14 H new ATOM 0 HH12 ARG A 24 -6.368 6.010 -11.984 1.00 44.14 H new ATOM 0 HH21 ARG A 24 -6.835 2.587 -12.106 1.00 1.22 H new ATOM 0 HH22 ARG A 24 -7.512 4.182 -12.446 1.00 1.22 H new ATOM 404 N ILE A 25 -2.846 1.343 -5.797 1.00 71.33 N ATOM 405 CA ILE A 25 -3.326 1.056 -4.439 1.00 11.10 C ATOM 406 C ILE A 25 -3.479 2.339 -3.602 1.00 10.41 C ATOM 407 O ILE A 25 -2.618 3.221 -3.625 1.00 12.44 O ATOM 408 CB ILE A 25 -2.365 0.072 -3.711 1.00 24.34 C ATOM 409 CG1 ILE A 25 -2.866 -0.239 -2.288 1.00 63.04 C ATOM 410 CG2 ILE A 25 -0.940 0.633 -3.671 1.00 23.53 C ATOM 411 CD1 ILE A 25 -2.036 -1.275 -1.557 1.00 60.42 C ATOM 0 H ILE A 25 -2.223 2.148 -5.859 1.00 71.33 H new ATOM 0 HA ILE A 25 -4.309 0.595 -4.540 1.00 11.10 H new ATOM 0 HB ILE A 25 -2.350 -0.860 -4.275 1.00 24.34 H new ATOM 0 HG12 ILE A 25 -2.873 0.683 -1.706 1.00 63.04 H new ATOM 0 HG13 ILE A 25 -3.897 -0.588 -2.345 1.00 63.04 H new ATOM 0 HG21 ILE A 25 -0.286 -0.072 -3.158 1.00 23.53 H new ATOM 0 HG22 ILE A 25 -0.581 0.786 -4.689 1.00 23.53 H new ATOM 0 HG23 ILE A 25 -0.938 1.584 -3.138 1.00 23.53 H new ATOM 0 HD11 ILE A 25 -2.452 -1.439 -0.563 1.00 60.42 H new ATOM 0 HD12 ILE A 25 -2.049 -2.211 -2.115 1.00 60.42 H new ATOM 0 HD13 ILE A 25 -1.009 -0.921 -1.467 1.00 60.42 H new ATOM 423 N ASN A 26 -4.590 2.441 -2.875 1.00 71.24 N ATOM 424 CA ASN A 26 -4.803 3.552 -1.946 1.00 23.41 C ATOM 425 C ASN A 26 -3.948 3.365 -0.685 1.00 33.42 C ATOM 426 O ASN A 26 -4.267 2.551 0.184 1.00 64.32 O ATOM 427 CB ASN A 26 -6.280 3.656 -1.556 1.00 23.54 C ATOM 428 CG ASN A 26 -7.183 3.906 -2.748 1.00 72.32 C ATOM 429 OD1 ASN A 26 -6.788 4.527 -3.730 1.00 53.31 O ATOM 430 ND2 ASN A 26 -8.408 3.434 -2.670 1.00 75.22 N ATOM 0 H ASN A 26 -5.357 1.769 -2.910 1.00 71.24 H new ATOM 0 HA ASN A 26 -4.506 4.474 -2.447 1.00 23.41 H new ATOM 0 HB2 ASN A 26 -6.586 2.735 -1.060 1.00 23.54 H new ATOM 0 HB3 ASN A 26 -6.405 4.463 -0.835 1.00 23.54 H new ATOM 0 HD21 ASN A 26 -9.061 3.580 -3.440 1.00 75.22 H new ATOM 0 HD22 ASN A 26 -8.705 2.922 -1.840 1.00 75.22 H new ATOM 437 N VAL A 27 -2.861 4.115 -0.606 1.00 32.43 N ATOM 438 CA VAL A 27 -1.917 4.012 0.503 1.00 4.24 C ATOM 439 C VAL A 27 -2.233 5.031 1.609 1.00 53.10 C ATOM 440 O VAL A 27 -2.703 6.134 1.338 1.00 52.04 O ATOM 441 CB VAL A 27 -0.468 4.232 0.006 1.00 52.14 C ATOM 442 CG1 VAL A 27 0.535 4.063 1.144 1.00 2.42 C ATOM 443 CG2 VAL A 27 -0.150 3.280 -1.143 1.00 12.40 C ATOM 0 H VAL A 27 -2.605 4.812 -1.305 1.00 32.43 H new ATOM 0 HA VAL A 27 -2.013 3.008 0.917 1.00 4.24 H new ATOM 0 HB VAL A 27 -0.385 5.255 -0.360 1.00 52.14 H new ATOM 0 HG11 VAL A 27 1.545 4.223 0.766 1.00 2.42 H new ATOM 0 HG12 VAL A 27 0.322 4.790 1.928 1.00 2.42 H new ATOM 0 HG13 VAL A 27 0.456 3.055 1.552 1.00 2.42 H new ATOM 0 HG21 VAL A 27 0.873 3.447 -1.482 1.00 12.40 H new ATOM 0 HG22 VAL A 27 -0.256 2.250 -0.802 1.00 12.40 H new ATOM 0 HG23 VAL A 27 -0.839 3.462 -1.968 1.00 12.40 H new ATOM 453 N VAL A 28 -1.986 4.636 2.855 1.00 72.14 N ATOM 454 CA VAL A 28 -2.164 5.520 4.009 1.00 53.40 C ATOM 455 C VAL A 28 -0.826 5.761 4.723 1.00 10.41 C ATOM 456 O VAL A 28 -0.297 4.864 5.387 1.00 34.13 O ATOM 457 CB VAL A 28 -3.175 4.925 5.025 1.00 14.52 C ATOM 458 CG1 VAL A 28 -3.405 5.885 6.195 1.00 10.42 C ATOM 459 CG2 VAL A 28 -4.493 4.580 4.335 1.00 42.30 C ATOM 0 H VAL A 28 -1.659 3.700 3.095 1.00 72.14 H new ATOM 0 HA VAL A 28 -2.553 6.466 3.631 1.00 53.40 H new ATOM 0 HB VAL A 28 -2.751 4.005 5.426 1.00 14.52 H new ATOM 0 HG11 VAL A 28 -4.117 5.444 6.893 1.00 10.42 H new ATOM 0 HG12 VAL A 28 -2.460 6.067 6.708 1.00 10.42 H new ATOM 0 HG13 VAL A 28 -3.801 6.828 5.819 1.00 10.42 H new ATOM 0 HG21 VAL A 28 -5.188 4.164 5.065 1.00 42.30 H new ATOM 0 HG22 VAL A 28 -4.922 5.482 3.898 1.00 42.30 H new ATOM 0 HG23 VAL A 28 -4.311 3.847 3.549 1.00 42.30 H new ATOM 469 N ASP A 29 -0.273 6.960 4.569 1.00 75.21 N ATOM 470 CA ASP A 29 0.980 7.330 5.236 1.00 1.24 C ATOM 471 C ASP A 29 0.763 7.482 6.758 1.00 60.30 C ATOM 472 O ASP A 29 0.070 8.396 7.204 1.00 41.14 O ATOM 473 CB ASP A 29 1.516 8.640 4.635 1.00 50.44 C ATOM 474 CG ASP A 29 2.856 9.065 5.220 1.00 61.34 C ATOM 475 OD1 ASP A 29 2.866 9.668 6.310 1.00 61.13 O ATOM 476 OD2 ASP A 29 3.901 8.814 4.581 1.00 14.22 O ATOM 0 H ASP A 29 -0.671 7.697 3.987 1.00 75.21 H new ATOM 0 HA ASP A 29 1.713 6.539 5.078 1.00 1.24 H new ATOM 0 HB2 ASP A 29 1.619 8.522 3.556 1.00 50.44 H new ATOM 0 HB3 ASP A 29 0.787 9.433 4.801 1.00 50.44 H new ATOM 481 N PRO A 30 1.358 6.591 7.579 1.00 75.54 N ATOM 482 CA PRO A 30 1.164 6.599 9.040 1.00 62.22 C ATOM 483 C PRO A 30 2.038 7.638 9.764 1.00 21.45 C ATOM 484 O PRO A 30 1.802 7.957 10.932 1.00 61.31 O ATOM 485 CB PRO A 30 1.574 5.178 9.434 1.00 21.12 C ATOM 486 CG PRO A 30 2.641 4.825 8.453 1.00 43.10 C ATOM 487 CD PRO A 30 2.266 5.508 7.156 1.00 3.20 C ATOM 0 HA PRO A 30 0.146 6.871 9.317 1.00 62.22 H new ATOM 0 HB2 PRO A 30 1.945 5.139 10.458 1.00 21.12 H new ATOM 0 HB3 PRO A 30 0.732 4.488 9.373 1.00 21.12 H new ATOM 0 HG2 PRO A 30 3.617 5.162 8.802 1.00 43.10 H new ATOM 0 HG3 PRO A 30 2.705 3.745 8.320 1.00 43.10 H new ATOM 0 HD2 PRO A 30 3.144 5.900 6.642 1.00 3.20 H new ATOM 0 HD3 PRO A 30 1.775 4.819 6.469 1.00 3.20 H new ATOM 495 N GLU A 31 3.036 8.171 9.064 1.00 71.35 N ATOM 496 CA GLU A 31 3.944 9.158 9.651 1.00 24.01 C ATOM 497 C GLU A 31 3.257 10.523 9.779 1.00 65.23 C ATOM 498 O GLU A 31 3.466 11.256 10.745 1.00 72.55 O ATOM 499 CB GLU A 31 5.213 9.287 8.796 1.00 72.22 C ATOM 500 CG GLU A 31 5.912 7.959 8.508 1.00 63.32 C ATOM 501 CD GLU A 31 6.234 7.163 9.766 1.00 33.43 C ATOM 502 OE1 GLU A 31 7.055 7.637 10.584 1.00 62.14 O ATOM 503 OE2 GLU A 31 5.677 6.057 9.940 1.00 30.13 O ATOM 0 H GLU A 31 3.238 7.938 8.092 1.00 71.35 H new ATOM 0 HA GLU A 31 4.220 8.816 10.648 1.00 24.01 H new ATOM 0 HB2 GLU A 31 4.953 9.761 7.849 1.00 72.22 H new ATOM 0 HB3 GLU A 31 5.913 9.951 9.303 1.00 72.22 H new ATOM 0 HG2 GLU A 31 5.278 7.356 7.857 1.00 63.32 H new ATOM 0 HG3 GLU A 31 6.836 8.153 7.963 1.00 63.32 H new ATOM 510 N THR A 32 2.439 10.855 8.788 1.00 60.41 N ATOM 511 CA THR A 32 1.685 12.115 8.778 1.00 72.31 C ATOM 512 C THR A 32 0.186 11.873 8.978 1.00 53.53 C ATOM 513 O THR A 32 -0.516 12.689 9.581 1.00 10.55 O ATOM 514 CB THR A 32 1.869 12.861 7.436 1.00 52.05 C ATOM 515 OG1 THR A 32 1.291 12.091 6.368 1.00 42.21 O ATOM 516 CG2 THR A 32 3.343 13.111 7.136 1.00 32.13 C ATOM 0 H THR A 32 2.276 10.267 7.971 1.00 60.41 H new ATOM 0 HA THR A 32 2.075 12.716 9.600 1.00 72.31 H new ATOM 0 HB THR A 32 1.366 13.825 7.517 1.00 52.05 H new ATOM 0 HG1 THR A 32 1.773 11.243 6.278 1.00 42.21 H new ATOM 0 HG21 THR A 32 3.437 13.637 6.186 1.00 32.13 H new ATOM 0 HG22 THR A 32 3.778 13.717 7.931 1.00 32.13 H new ATOM 0 HG23 THR A 32 3.869 12.158 7.077 1.00 32.13 H new ATOM 524 N GLY A 33 -0.302 10.738 8.483 1.00 53.30 N ATOM 525 CA GLY A 33 -1.727 10.429 8.557 1.00 1.44 C ATOM 526 C GLY A 33 -2.496 10.918 7.331 1.00 74.34 C ATOM 527 O GLY A 33 -3.559 11.526 7.456 1.00 5.35 O ATOM 0 H GLY A 33 0.264 10.021 8.029 1.00 53.30 H new ATOM 0 HA2 GLY A 33 -1.857 9.351 8.658 1.00 1.44 H new ATOM 0 HA3 GLY A 33 -2.149 10.886 9.452 1.00 1.44 H new ATOM 531 N LYS A 34 -1.944 10.676 6.145 1.00 71.05 N ATOM 532 CA LYS A 34 -2.603 11.055 4.885 1.00 54.21 C ATOM 533 C LYS A 34 -2.899 9.820 4.023 1.00 64.24 C ATOM 534 O LYS A 34 -2.344 8.748 4.254 1.00 4.12 O ATOM 535 CB LYS A 34 -1.727 12.037 4.095 1.00 0.13 C ATOM 536 CG LYS A 34 -0.422 11.429 3.592 1.00 14.34 C ATOM 537 CD LYS A 34 0.372 12.401 2.722 1.00 13.34 C ATOM 538 CE LYS A 34 0.812 13.638 3.495 1.00 31.15 C ATOM 539 NZ LYS A 34 1.616 14.556 2.651 1.00 22.23 N ATOM 0 H LYS A 34 -1.040 10.219 6.023 1.00 71.05 H new ATOM 0 HA LYS A 34 -3.547 11.538 5.137 1.00 54.21 H new ATOM 0 HB2 LYS A 34 -2.295 12.412 3.243 1.00 0.13 H new ATOM 0 HB3 LYS A 34 -1.498 12.895 4.727 1.00 0.13 H new ATOM 0 HG2 LYS A 34 0.187 11.126 4.444 1.00 14.34 H new ATOM 0 HG3 LYS A 34 -0.640 10.528 3.020 1.00 14.34 H new ATOM 0 HD2 LYS A 34 1.250 11.894 2.322 1.00 13.34 H new ATOM 0 HD3 LYS A 34 -0.237 12.704 1.870 1.00 13.34 H new ATOM 0 HE2 LYS A 34 -0.066 14.164 3.870 1.00 31.15 H new ATOM 0 HE3 LYS A 34 1.398 13.335 4.363 1.00 31.15 H new ATOM 0 HZ1 LYS A 34 1.897 15.386 3.211 1.00 22.23 H new ATOM 0 HZ2 LYS A 34 2.467 14.062 2.313 1.00 22.23 H new ATOM 0 HZ3 LYS A 34 1.049 14.865 1.836 1.00 22.23 H new ATOM 553 N VAL A 35 -3.789 9.971 3.041 1.00 52.22 N ATOM 554 CA VAL A 35 -4.109 8.879 2.107 1.00 43.42 C ATOM 555 C VAL A 35 -3.804 9.283 0.652 1.00 25.12 C ATOM 556 O VAL A 35 -4.434 10.195 0.099 1.00 3.24 O ATOM 557 CB VAL A 35 -5.597 8.453 2.219 1.00 22.30 C ATOM 558 CG1 VAL A 35 -5.916 7.307 1.257 1.00 14.22 C ATOM 559 CG2 VAL A 35 -5.936 8.061 3.656 1.00 63.50 C ATOM 0 H VAL A 35 -4.303 10.835 2.868 1.00 52.22 H new ATOM 0 HA VAL A 35 -3.479 8.033 2.383 1.00 43.42 H new ATOM 0 HB VAL A 35 -6.214 9.307 1.939 1.00 22.30 H new ATOM 0 HG11 VAL A 35 -6.965 7.029 1.357 1.00 14.22 H new ATOM 0 HG12 VAL A 35 -5.721 7.627 0.233 1.00 14.22 H new ATOM 0 HG13 VAL A 35 -5.289 6.448 1.494 1.00 14.22 H new ATOM 0 HG21 VAL A 35 -6.983 7.765 3.715 1.00 63.50 H new ATOM 0 HG22 VAL A 35 -5.306 7.227 3.964 1.00 63.50 H new ATOM 0 HG23 VAL A 35 -5.761 8.911 4.316 1.00 63.50 H new ATOM 569 N GLU A 36 -2.824 8.621 0.045 1.00 33.12 N ATOM 570 CA GLU A 36 -2.465 8.867 -1.361 1.00 43.30 C ATOM 571 C GLU A 36 -2.685 7.618 -2.232 1.00 30.30 C ATOM 572 O GLU A 36 -2.947 6.531 -1.726 1.00 40.42 O ATOM 573 CB GLU A 36 -1.000 9.330 -1.482 1.00 21.02 C ATOM 574 CG GLU A 36 0.019 8.416 -0.797 1.00 53.40 C ATOM 575 CD GLU A 36 0.210 8.740 0.680 1.00 44.01 C ATOM 576 OE1 GLU A 36 1.056 9.610 0.988 1.00 41.11 O ATOM 577 OE2 GLU A 36 -0.480 8.141 1.525 1.00 33.11 O ATOM 0 H GLU A 36 -2.258 7.906 0.501 1.00 33.12 H new ATOM 0 HA GLU A 36 -3.122 9.658 -1.723 1.00 43.30 H new ATOM 0 HB2 GLU A 36 -0.744 9.409 -2.539 1.00 21.02 H new ATOM 0 HB3 GLU A 36 -0.913 10.330 -1.058 1.00 21.02 H new ATOM 0 HG2 GLU A 36 -0.305 7.380 -0.897 1.00 53.40 H new ATOM 0 HG3 GLU A 36 0.977 8.501 -1.309 1.00 53.40 H new ATOM 584 N ILE A 37 -2.586 7.786 -3.550 1.00 65.52 N ATOM 585 CA ILE A 37 -2.697 6.662 -4.491 1.00 35.14 C ATOM 586 C ILE A 37 -1.325 6.317 -5.095 1.00 73.32 C ATOM 587 O ILE A 37 -0.722 7.133 -5.792 1.00 4.44 O ATOM 588 CB ILE A 37 -3.697 6.974 -5.638 1.00 5.44 C ATOM 589 CG1 ILE A 37 -5.070 7.363 -5.062 1.00 21.10 C ATOM 590 CG2 ILE A 37 -3.826 5.771 -6.579 1.00 42.30 C ATOM 591 CD1 ILE A 37 -6.101 7.715 -6.117 1.00 54.41 C ATOM 0 H ILE A 37 -2.429 8.690 -3.995 1.00 65.52 H new ATOM 0 HA ILE A 37 -3.070 5.808 -3.925 1.00 35.14 H new ATOM 0 HB ILE A 37 -3.314 7.818 -6.212 1.00 5.44 H new ATOM 0 HG12 ILE A 37 -5.448 6.537 -4.460 1.00 21.10 H new ATOM 0 HG13 ILE A 37 -4.944 8.214 -4.392 1.00 21.10 H new ATOM 0 HG21 ILE A 37 -4.530 6.007 -7.377 1.00 42.30 H new ATOM 0 HG22 ILE A 37 -2.852 5.541 -7.011 1.00 42.30 H new ATOM 0 HG23 ILE A 37 -4.187 4.908 -6.019 1.00 42.30 H new ATOM 0 HD11 ILE A 37 -7.042 7.978 -5.633 1.00 54.41 H new ATOM 0 HD12 ILE A 37 -5.746 8.562 -6.704 1.00 54.41 H new ATOM 0 HD13 ILE A 37 -6.257 6.859 -6.773 1.00 54.41 H new ATOM 603 N ALA A 38 -0.834 5.110 -4.822 1.00 4.41 N ATOM 604 CA ALA A 38 0.480 4.675 -5.313 1.00 63.12 C ATOM 605 C ALA A 38 0.367 3.565 -6.368 1.00 62.21 C ATOM 606 O ALA A 38 -0.636 2.856 -6.442 1.00 34.32 O ATOM 607 CB ALA A 38 1.343 4.208 -4.148 1.00 13.44 C ATOM 0 H ALA A 38 -1.324 4.412 -4.263 1.00 4.41 H new ATOM 0 HA ALA A 38 0.950 5.532 -5.795 1.00 63.12 H new ATOM 0 HB1 ALA A 38 2.316 3.887 -4.521 1.00 13.44 H new ATOM 0 HB2 ALA A 38 1.477 5.028 -3.443 1.00 13.44 H new ATOM 0 HB3 ALA A 38 0.854 3.374 -3.645 1.00 13.44 H new ATOM 613 N GLU A 39 1.409 3.430 -7.185 1.00 13.14 N ATOM 614 CA GLU A 39 1.469 2.387 -8.213 1.00 25.21 C ATOM 615 C GLU A 39 2.274 1.176 -7.713 1.00 11.12 C ATOM 616 O GLU A 39 3.433 1.312 -7.313 1.00 50.41 O ATOM 617 CB GLU A 39 2.114 2.946 -9.490 1.00 54.53 C ATOM 618 CG GLU A 39 1.417 4.183 -10.044 1.00 5.12 C ATOM 619 CD GLU A 39 2.109 4.742 -11.277 1.00 3.32 C ATOM 620 OE1 GLU A 39 3.156 5.406 -11.125 1.00 14.23 O ATOM 621 OE2 GLU A 39 1.617 4.514 -12.402 1.00 45.31 O ATOM 0 H GLU A 39 2.231 4.034 -7.156 1.00 13.14 H new ATOM 0 HA GLU A 39 0.452 2.062 -8.433 1.00 25.21 H new ATOM 0 HB2 GLU A 39 3.156 3.191 -9.282 1.00 54.53 H new ATOM 0 HB3 GLU A 39 2.116 2.169 -10.254 1.00 54.53 H new ATOM 0 HG2 GLU A 39 0.386 3.933 -10.293 1.00 5.12 H new ATOM 0 HG3 GLU A 39 1.382 4.952 -9.272 1.00 5.12 H new ATOM 628 N ILE A 40 1.663 -0.008 -7.741 1.00 1.43 N ATOM 629 CA ILE A 40 2.329 -1.226 -7.256 1.00 22.21 C ATOM 630 C ILE A 40 3.382 -1.728 -8.257 1.00 53.45 C ATOM 631 O ILE A 40 3.054 -2.140 -9.373 1.00 61.33 O ATOM 632 CB ILE A 40 1.311 -2.362 -6.983 1.00 42.33 C ATOM 633 CG1 ILE A 40 0.222 -1.888 -6.004 1.00 45.51 C ATOM 634 CG2 ILE A 40 2.025 -3.604 -6.441 1.00 72.11 C ATOM 635 CD1 ILE A 40 -0.850 -2.927 -5.733 1.00 63.24 C ATOM 0 H ILE A 40 0.716 -0.154 -8.090 1.00 1.43 H new ATOM 0 HA ILE A 40 2.822 -0.957 -6.322 1.00 22.21 H new ATOM 0 HB ILE A 40 0.830 -2.628 -7.924 1.00 42.33 H new ATOM 0 HG12 ILE A 40 0.691 -1.608 -5.061 1.00 45.51 H new ATOM 0 HG13 ILE A 40 -0.248 -0.990 -6.405 1.00 45.51 H new ATOM 0 HG21 ILE A 40 1.295 -4.391 -6.255 1.00 72.11 H new ATOM 0 HG22 ILE A 40 2.755 -3.952 -7.172 1.00 72.11 H new ATOM 0 HG23 ILE A 40 2.534 -3.354 -5.510 1.00 72.11 H new ATOM 0 HD11 ILE A 40 -1.582 -2.521 -5.035 1.00 63.24 H new ATOM 0 HD12 ILE A 40 -1.346 -3.190 -6.667 1.00 63.24 H new ATOM 0 HD13 ILE A 40 -0.393 -3.818 -5.302 1.00 63.24 H new ATOM 647 N ARG A 41 4.648 -1.681 -7.852 1.00 31.11 N ATOM 648 CA ARG A 41 5.753 -2.163 -8.685 1.00 54.03 C ATOM 649 C ARG A 41 5.923 -3.690 -8.556 1.00 33.42 C ATOM 650 O ARG A 41 6.108 -4.392 -9.550 1.00 62.00 O ATOM 651 CB ARG A 41 7.059 -1.449 -8.297 1.00 60.50 C ATOM 652 CG ARG A 41 6.956 0.077 -8.294 1.00 3.53 C ATOM 653 CD ARG A 41 6.599 0.638 -9.669 1.00 41.31 C ATOM 654 NE ARG A 41 7.620 0.332 -10.673 1.00 25.12 N ATOM 655 CZ ARG A 41 8.076 1.186 -11.550 1.00 33.12 C ATOM 656 NH1 ARG A 41 7.616 2.394 -11.599 1.00 74.33 N ATOM 657 NH2 ARG A 41 8.981 0.824 -12.396 1.00 72.14 N ATOM 0 H ARG A 41 4.938 -1.312 -6.947 1.00 31.11 H new ATOM 0 HA ARG A 41 5.517 -1.936 -9.725 1.00 54.03 H new ATOM 0 HB2 ARG A 41 7.364 -1.784 -7.306 1.00 60.50 H new ATOM 0 HB3 ARG A 41 7.845 -1.749 -8.990 1.00 60.50 H new ATOM 0 HG2 ARG A 41 6.201 0.386 -7.571 1.00 3.53 H new ATOM 0 HG3 ARG A 41 7.905 0.502 -7.966 1.00 3.53 H new ATOM 0 HD2 ARG A 41 5.642 0.227 -9.990 1.00 41.31 H new ATOM 0 HD3 ARG A 41 6.474 1.718 -9.598 1.00 41.31 H new ATOM 0 HE ARG A 41 8.002 -0.614 -10.689 1.00 25.12 H new ATOM 0 HH11 ARG A 41 6.889 2.690 -10.948 1.00 74.33 H new ATOM 0 HH12 ARG A 41 7.981 3.051 -12.289 1.00 74.33 H new ATOM 0 HH21 ARG A 41 9.341 -0.130 -12.380 1.00 72.14 H new ATOM 0 HH22 ARG A 41 9.336 1.492 -13.080 1.00 72.14 H new ATOM 671 N ASN A 42 5.858 -4.196 -7.322 1.00 42.44 N ATOM 672 CA ASN A 42 6.000 -5.637 -7.054 1.00 5.31 C ATOM 673 C ASN A 42 4.996 -6.110 -5.991 1.00 74.43 C ATOM 674 O ASN A 42 4.674 -5.374 -5.059 1.00 30.52 O ATOM 675 CB ASN A 42 7.427 -5.969 -6.589 1.00 30.51 C ATOM 676 CG ASN A 42 8.474 -5.625 -7.629 1.00 12.23 C ATOM 677 OD1 ASN A 42 8.785 -6.426 -8.503 1.00 70.33 O ATOM 678 ND2 ASN A 42 9.032 -4.433 -7.541 1.00 62.33 N ATOM 0 H ASN A 42 5.707 -3.630 -6.487 1.00 42.44 H new ATOM 0 HA ASN A 42 5.795 -6.160 -7.988 1.00 5.31 H new ATOM 0 HB2 ASN A 42 7.641 -5.425 -5.669 1.00 30.51 H new ATOM 0 HB3 ASN A 42 7.490 -7.031 -6.353 1.00 30.51 H new ATOM 0 HD21 ASN A 42 9.746 -4.153 -8.213 1.00 62.33 H new ATOM 0 HD22 ASN A 42 8.749 -3.791 -6.801 1.00 62.33 H new ATOM 685 N VAL A 43 4.517 -7.347 -6.129 1.00 52.14 N ATOM 686 CA VAL A 43 3.555 -7.926 -5.175 1.00 63.10 C ATOM 687 C VAL A 43 4.205 -9.019 -4.302 1.00 75.43 C ATOM 688 O VAL A 43 3.517 -9.833 -3.678 1.00 1.44 O ATOM 689 CB VAL A 43 2.326 -8.517 -5.915 1.00 42.02 C ATOM 690 CG1 VAL A 43 1.588 -7.428 -6.692 1.00 4.53 C ATOM 691 CG2 VAL A 43 2.741 -9.660 -6.843 1.00 31.24 C ATOM 0 H VAL A 43 4.777 -7.972 -6.892 1.00 52.14 H new ATOM 0 HA VAL A 43 3.226 -7.115 -4.525 1.00 63.10 H new ATOM 0 HB VAL A 43 1.646 -8.923 -5.167 1.00 42.02 H new ATOM 0 HG11 VAL A 43 0.730 -7.864 -7.203 1.00 4.53 H new ATOM 0 HG12 VAL A 43 1.246 -6.657 -6.002 1.00 4.53 H new ATOM 0 HG13 VAL A 43 2.261 -6.985 -7.426 1.00 4.53 H new ATOM 0 HG21 VAL A 43 1.860 -10.056 -7.349 1.00 31.24 H new ATOM 0 HG22 VAL A 43 3.449 -9.288 -7.584 1.00 31.24 H new ATOM 0 HG23 VAL A 43 3.210 -10.451 -6.258 1.00 31.24 H new ATOM 933 N ILE A 58 -2.973 -10.887 -4.104 1.00 3.32 N ATOM 934 CA ILE A 58 -2.703 -9.962 -3.006 1.00 53.53 C ATOM 935 C ILE A 58 -3.695 -10.175 -1.848 1.00 61.12 C ATOM 936 O ILE A 58 -4.874 -9.840 -1.956 1.00 24.41 O ATOM 937 CB ILE A 58 -2.775 -8.491 -3.494 1.00 40.22 C ATOM 938 CG1 ILE A 58 -1.791 -8.260 -4.655 1.00 52.14 C ATOM 939 CG2 ILE A 58 -2.487 -7.527 -2.347 1.00 31.33 C ATOM 940 CD1 ILE A 58 -1.820 -6.851 -5.215 1.00 12.12 C ATOM 0 HA ILE A 58 -1.695 -10.165 -2.644 1.00 53.53 H new ATOM 0 HB ILE A 58 -3.786 -8.299 -3.855 1.00 40.22 H new ATOM 0 HG12 ILE A 58 -0.781 -8.483 -4.312 1.00 52.14 H new ATOM 0 HG13 ILE A 58 -2.018 -8.963 -5.456 1.00 52.14 H new ATOM 0 HG21 ILE A 58 -2.543 -6.501 -2.711 1.00 31.33 H new ATOM 0 HG22 ILE A 58 -3.223 -7.672 -1.556 1.00 31.33 H new ATOM 0 HG23 ILE A 58 -1.489 -7.718 -1.953 1.00 31.33 H new ATOM 0 HD11 ILE A 58 -1.100 -6.768 -6.029 1.00 12.12 H new ATOM 0 HD12 ILE A 58 -2.819 -6.629 -5.591 1.00 12.12 H new ATOM 0 HD13 ILE A 58 -1.562 -6.142 -4.429 1.00 12.12 H new ATOM 952 N THR A 59 -3.220 -10.756 -0.747 1.00 11.41 N ATOM 953 CA THR A 59 -4.079 -11.023 0.419 1.00 71.34 C ATOM 954 C THR A 59 -3.997 -9.893 1.457 1.00 35.04 C ATOM 955 O THR A 59 -3.006 -9.162 1.523 1.00 63.11 O ATOM 956 CB THR A 59 -3.712 -12.366 1.100 1.00 62.04 C ATOM 957 OG1 THR A 59 -4.615 -12.641 2.187 1.00 31.35 O ATOM 958 CG2 THR A 59 -2.276 -12.352 1.622 1.00 32.52 C ATOM 0 H THR A 59 -2.251 -11.052 -0.632 1.00 11.41 H new ATOM 0 HA THR A 59 -5.100 -11.082 0.041 1.00 71.34 H new ATOM 0 HB THR A 59 -3.799 -13.150 0.348 1.00 62.04 H new ATOM 0 HG1 THR A 59 -4.372 -13.493 2.606 1.00 31.35 H new ATOM 0 HG21 THR A 59 -2.051 -13.309 2.094 1.00 32.52 H new ATOM 0 HG22 THR A 59 -1.589 -12.186 0.792 1.00 32.52 H new ATOM 0 HG23 THR A 59 -2.162 -11.551 2.353 1.00 32.52 H new ATOM 966 N ARG A 60 -5.039 -9.759 2.275 1.00 54.11 N ATOM 967 CA ARG A 60 -5.091 -8.708 3.295 1.00 21.34 C ATOM 968 C ARG A 60 -3.986 -8.903 4.351 1.00 74.11 C ATOM 969 O ARG A 60 -3.977 -9.897 5.079 1.00 33.14 O ATOM 970 CB ARG A 60 -6.469 -8.701 3.964 1.00 54.33 C ATOM 971 CG ARG A 60 -6.628 -7.625 5.033 1.00 1.54 C ATOM 972 CD ARG A 60 -7.978 -7.712 5.731 1.00 45.30 C ATOM 973 NE ARG A 60 -8.125 -6.696 6.773 1.00 34.14 N ATOM 974 CZ ARG A 60 -8.289 -6.963 8.039 1.00 14.24 C ATOM 975 NH1 ARG A 60 -8.278 -8.188 8.459 1.00 23.11 N ATOM 976 NH2 ARG A 60 -8.456 -6.003 8.892 1.00 72.14 N ATOM 0 H ARG A 60 -5.860 -10.364 2.253 1.00 54.11 H new ATOM 0 HA ARG A 60 -4.923 -7.748 2.807 1.00 21.34 H new ATOM 0 HB2 ARG A 60 -7.233 -8.557 3.200 1.00 54.33 H new ATOM 0 HB3 ARG A 60 -6.649 -9.677 4.414 1.00 54.33 H new ATOM 0 HG2 ARG A 60 -5.831 -7.725 5.770 1.00 1.54 H new ATOM 0 HG3 ARG A 60 -6.518 -6.641 4.577 1.00 1.54 H new ATOM 0 HD2 ARG A 60 -8.774 -7.594 4.996 1.00 45.30 H new ATOM 0 HD3 ARG A 60 -8.095 -8.702 6.172 1.00 45.30 H new ATOM 0 HE ARG A 60 -8.097 -5.716 6.491 1.00 34.14 H new ATOM 0 HH11 ARG A 60 -8.140 -8.953 7.798 1.00 23.11 H new ATOM 0 HH12 ARG A 60 -8.407 -8.388 9.451 1.00 23.11 H new ATOM 0 HH21 ARG A 60 -8.460 -5.034 8.575 1.00 72.14 H new ATOM 0 HH22 ARG A 60 -8.584 -6.216 9.881 1.00 72.14 H new ATOM 990 N GLY A 61 -3.065 -7.948 4.428 1.00 55.22 N ATOM 991 CA GLY A 61 -1.928 -8.057 5.343 1.00 55.42 C ATOM 992 C GLY A 61 -0.598 -8.202 4.613 1.00 12.34 C ATOM 993 O GLY A 61 0.470 -8.002 5.201 1.00 41.34 O ATOM 0 H GLY A 61 -3.081 -7.093 3.872 1.00 55.22 H new ATOM 0 HA2 GLY A 61 -1.894 -7.173 5.980 1.00 55.42 H new ATOM 0 HA3 GLY A 61 -2.074 -8.916 5.997 1.00 55.42 H new ATOM 997 N ALA A 62 -0.666 -8.540 3.324 1.00 74.23 N ATOM 998 CA ALA A 62 0.530 -8.689 2.487 1.00 42.32 C ATOM 999 C ALA A 62 1.236 -7.343 2.250 1.00 31.42 C ATOM 1000 O ALA A 62 0.603 -6.285 2.246 1.00 4.42 O ATOM 1001 CB ALA A 62 0.160 -9.331 1.152 1.00 24.42 C ATOM 0 H ALA A 62 -1.542 -8.717 2.833 1.00 74.23 H new ATOM 0 HA ALA A 62 1.226 -9.336 3.020 1.00 42.32 H new ATOM 0 HB1 ALA A 62 1.055 -9.437 0.539 1.00 24.42 H new ATOM 0 HB2 ALA A 62 -0.277 -10.314 1.330 1.00 24.42 H new ATOM 0 HB3 ALA A 62 -0.563 -8.701 0.633 1.00 24.42 H new ATOM 1007 N VAL A 63 2.550 -7.393 2.059 1.00 15.45 N ATOM 1008 CA VAL A 63 3.346 -6.187 1.805 1.00 3.50 C ATOM 1009 C VAL A 63 3.734 -6.077 0.322 1.00 62.22 C ATOM 1010 O VAL A 63 4.468 -6.916 -0.203 1.00 1.42 O ATOM 1011 CB VAL A 63 4.629 -6.170 2.674 1.00 10.21 C ATOM 1012 CG1 VAL A 63 5.442 -4.898 2.428 1.00 44.14 C ATOM 1013 CG2 VAL A 63 4.278 -6.317 4.156 1.00 41.34 C ATOM 0 H VAL A 63 3.092 -8.257 2.074 1.00 15.45 H new ATOM 0 HA VAL A 63 2.724 -5.332 2.072 1.00 3.50 H new ATOM 0 HB VAL A 63 5.246 -7.020 2.384 1.00 10.21 H new ATOM 0 HG11 VAL A 63 6.337 -4.912 3.050 1.00 44.14 H new ATOM 0 HG12 VAL A 63 5.731 -4.848 1.378 1.00 44.14 H new ATOM 0 HG13 VAL A 63 4.838 -4.026 2.680 1.00 44.14 H new ATOM 0 HG21 VAL A 63 5.192 -6.303 4.750 1.00 41.34 H new ATOM 0 HG22 VAL A 63 3.634 -5.492 4.461 1.00 41.34 H new ATOM 0 HG23 VAL A 63 3.757 -7.261 4.315 1.00 41.34 H new ATOM 1023 N VAL A 64 3.227 -5.043 -0.350 1.00 72.13 N ATOM 1024 CA VAL A 64 3.542 -4.803 -1.765 1.00 62.15 C ATOM 1025 C VAL A 64 4.537 -3.642 -1.943 1.00 34.34 C ATOM 1026 O VAL A 64 4.499 -2.653 -1.210 1.00 32.12 O ATOM 1027 CB VAL A 64 2.258 -4.511 -2.590 1.00 23.12 C ATOM 1028 CG1 VAL A 64 1.317 -5.717 -2.573 1.00 74.33 C ATOM 1029 CG2 VAL A 64 1.541 -3.259 -2.077 1.00 55.04 C ATOM 0 H VAL A 64 2.595 -4.355 0.060 1.00 72.13 H new ATOM 0 HA VAL A 64 4.005 -5.717 -2.136 1.00 62.15 H new ATOM 0 HB VAL A 64 2.560 -4.325 -3.621 1.00 23.12 H new ATOM 0 HG11 VAL A 64 0.425 -5.491 -3.157 1.00 74.33 H new ATOM 0 HG12 VAL A 64 1.824 -6.580 -3.005 1.00 74.33 H new ATOM 0 HG13 VAL A 64 1.031 -5.941 -1.545 1.00 74.33 H new ATOM 0 HG21 VAL A 64 0.647 -3.081 -2.674 1.00 55.04 H new ATOM 0 HG22 VAL A 64 1.258 -3.403 -1.034 1.00 55.04 H new ATOM 0 HG23 VAL A 64 2.207 -2.400 -2.157 1.00 55.04 H new ATOM 1039 N GLU A 65 5.434 -3.778 -2.918 1.00 54.42 N ATOM 1040 CA GLU A 65 6.418 -2.734 -3.233 1.00 10.01 C ATOM 1041 C GLU A 65 5.835 -1.731 -4.245 1.00 51.52 C ATOM 1042 O GLU A 65 5.518 -2.094 -5.379 1.00 1.25 O ATOM 1043 CB GLU A 65 7.694 -3.375 -3.805 1.00 51.23 C ATOM 1044 CG GLU A 65 8.801 -2.380 -4.154 1.00 0.22 C ATOM 1045 CD GLU A 65 9.418 -1.701 -2.936 1.00 41.03 C ATOM 1046 OE1 GLU A 65 8.805 -0.755 -2.401 1.00 2.24 O ATOM 1047 OE2 GLU A 65 10.533 -2.095 -2.526 1.00 23.42 O ATOM 0 H GLU A 65 5.503 -4.606 -3.510 1.00 54.42 H new ATOM 0 HA GLU A 65 6.665 -2.198 -2.316 1.00 10.01 H new ATOM 0 HB2 GLU A 65 8.082 -4.091 -3.081 1.00 51.23 H new ATOM 0 HB3 GLU A 65 7.433 -3.938 -4.701 1.00 51.23 H new ATOM 0 HG2 GLU A 65 9.584 -2.900 -4.706 1.00 0.22 H new ATOM 0 HG3 GLU A 65 8.396 -1.617 -4.819 1.00 0.22 H new ATOM 1054 N THR A 66 5.689 -0.474 -3.834 1.00 31.25 N ATOM 1055 CA THR A 66 5.095 0.564 -4.696 1.00 10.02 C ATOM 1056 C THR A 66 6.103 1.666 -5.037 1.00 54.50 C ATOM 1057 O THR A 66 7.229 1.675 -4.538 1.00 52.53 O ATOM 1058 CB THR A 66 3.863 1.230 -4.035 1.00 74.52 C ATOM 1059 OG1 THR A 66 4.275 2.025 -2.912 1.00 1.41 O ATOM 1060 CG2 THR A 66 2.849 0.182 -3.580 1.00 12.52 C ATOM 0 H THR A 66 5.971 -0.142 -2.912 1.00 31.25 H new ATOM 0 HA THR A 66 4.789 0.050 -5.607 1.00 10.02 H new ATOM 0 HB THR A 66 3.387 1.870 -4.778 1.00 74.52 H new ATOM 0 HG1 THR A 66 4.891 1.507 -2.353 1.00 1.41 H new ATOM 0 HG21 THR A 66 1.995 0.678 -3.120 1.00 12.52 H new ATOM 0 HG22 THR A 66 2.512 -0.396 -4.440 1.00 12.52 H new ATOM 0 HG23 THR A 66 3.315 -0.485 -2.855 1.00 12.52 H new ATOM 1068 N ASN A 67 5.683 2.609 -5.879 1.00 2.45 N ATOM 1069 CA ASN A 67 6.538 3.736 -6.284 1.00 2.33 C ATOM 1070 C ASN A 67 6.867 4.673 -5.103 1.00 23.34 C ATOM 1071 O ASN A 67 7.746 5.530 -5.205 1.00 63.22 O ATOM 1072 CB ASN A 67 5.865 4.527 -7.415 1.00 51.33 C ATOM 1073 CG ASN A 67 4.502 5.070 -7.021 1.00 22.15 C ATOM 1074 OD1 ASN A 67 3.797 4.488 -6.206 1.00 44.22 O ATOM 1075 ND2 ASN A 67 4.118 6.185 -7.601 1.00 5.02 N ATOM 0 H ASN A 67 4.753 2.619 -6.298 1.00 2.45 H new ATOM 0 HA ASN A 67 7.480 3.319 -6.639 1.00 2.33 H new ATOM 0 HB2 ASN A 67 6.511 5.355 -7.708 1.00 51.33 H new ATOM 0 HB3 ASN A 67 5.757 3.884 -8.288 1.00 51.33 H new ATOM 0 HD21 ASN A 67 3.209 6.590 -7.376 1.00 5.02 H new ATOM 0 HD22 ASN A 67 4.729 6.645 -8.276 1.00 5.02 H new ATOM 1082 N LEU A 68 6.147 4.515 -3.991 1.00 60.11 N ATOM 1083 CA LEU A 68 6.391 5.309 -2.776 1.00 11.42 C ATOM 1084 C LEU A 68 7.107 4.475 -1.694 1.00 72.24 C ATOM 1085 O LEU A 68 7.695 5.017 -0.754 1.00 74.02 O ATOM 1086 CB LEU A 68 5.057 5.848 -2.232 1.00 2.34 C ATOM 1087 CG LEU A 68 4.250 6.725 -3.209 1.00 42.31 C ATOM 1088 CD1 LEU A 68 2.932 7.171 -2.574 1.00 63.05 C ATOM 1089 CD2 LEU A 68 5.072 7.934 -3.656 1.00 23.40 C ATOM 0 H LEU A 68 5.386 3.842 -3.903 1.00 60.11 H new ATOM 0 HA LEU A 68 7.041 6.143 -3.039 1.00 11.42 H new ATOM 0 HB2 LEU A 68 4.438 5.002 -1.933 1.00 2.34 H new ATOM 0 HB3 LEU A 68 5.259 6.428 -1.332 1.00 2.34 H new ATOM 0 HG LEU A 68 4.018 6.127 -4.090 1.00 42.31 H new ATOM 0 HD11 LEU A 68 2.378 7.789 -3.281 1.00 63.05 H new ATOM 0 HD12 LEU A 68 2.338 6.295 -2.315 1.00 63.05 H new ATOM 0 HD13 LEU A 68 3.139 7.748 -1.673 1.00 63.05 H new ATOM 0 HD21 LEU A 68 4.483 8.539 -4.345 1.00 23.40 H new ATOM 0 HD22 LEU A 68 5.341 8.533 -2.786 1.00 23.40 H new ATOM 0 HD23 LEU A 68 5.978 7.593 -4.156 1.00 23.40 H new ATOM 1101 N GLY A 69 7.057 3.153 -1.835 1.00 72.42 N ATOM 1102 CA GLY A 69 7.676 2.262 -0.857 1.00 73.41 C ATOM 1103 C GLY A 69 6.824 1.039 -0.544 1.00 0.15 C ATOM 1104 O GLY A 69 5.923 0.689 -1.305 1.00 31.02 O ATOM 0 H GLY A 69 6.598 2.677 -2.611 1.00 72.42 H new ATOM 0 HA2 GLY A 69 8.646 1.936 -1.233 1.00 73.41 H new ATOM 0 HA3 GLY A 69 7.861 2.815 0.064 1.00 73.41 H new ATOM 1108 N ASN A 70 7.100 0.386 0.583 1.00 2.52 N ATOM 1109 CA ASN A 70 6.362 -0.821 0.971 1.00 60.43 C ATOM 1110 C ASN A 70 4.980 -0.462 1.534 1.00 41.33 C ATOM 1111 O ASN A 70 4.844 0.481 2.309 1.00 14.54 O ATOM 1112 CB ASN A 70 7.148 -1.617 2.016 1.00 63.05 C ATOM 1113 CG ASN A 70 8.615 -1.798 1.658 1.00 41.01 C ATOM 1114 OD1 ASN A 70 9.455 -1.919 2.539 1.00 21.35 O ATOM 1115 ND2 ASN A 70 8.943 -1.805 0.379 1.00 34.52 N ATOM 0 H ASN A 70 7.825 0.668 1.243 1.00 2.52 H new ATOM 0 HA ASN A 70 6.230 -1.432 0.078 1.00 60.43 H new ATOM 0 HB2 ASN A 70 7.076 -1.110 2.978 1.00 63.05 H new ATOM 0 HB3 ASN A 70 6.687 -2.597 2.137 1.00 63.05 H new ATOM 0 HD21 ASN A 70 9.919 -1.913 0.103 1.00 34.52 H new ATOM 0 HD22 ASN A 70 8.220 -1.702 -0.333 1.00 34.52 H new ATOM 1122 N VAL A 71 3.957 -1.217 1.145 1.00 25.41 N ATOM 1123 CA VAL A 71 2.584 -0.958 1.600 1.00 63.34 C ATOM 1124 C VAL A 71 1.912 -2.239 2.128 1.00 72.02 C ATOM 1125 O VAL A 71 1.896 -3.263 1.446 1.00 13.24 O ATOM 1126 CB VAL A 71 1.728 -0.362 0.453 1.00 63.33 C ATOM 1127 CG1 VAL A 71 0.306 -0.071 0.917 1.00 64.23 C ATOM 1128 CG2 VAL A 71 2.375 0.902 -0.104 1.00 13.14 C ATOM 0 H VAL A 71 4.047 -2.015 0.516 1.00 25.41 H new ATOM 0 HA VAL A 71 2.647 -0.238 2.416 1.00 63.34 H new ATOM 0 HB VAL A 71 1.677 -1.106 -0.342 1.00 63.33 H new ATOM 0 HG11 VAL A 71 -0.268 0.346 0.090 1.00 64.23 H new ATOM 0 HG12 VAL A 71 -0.163 -0.995 1.255 1.00 64.23 H new ATOM 0 HG13 VAL A 71 0.331 0.645 1.739 1.00 64.23 H new ATOM 0 HG21 VAL A 71 1.757 1.303 -0.908 1.00 13.14 H new ATOM 0 HG22 VAL A 71 2.466 1.644 0.689 1.00 13.14 H new ATOM 0 HG23 VAL A 71 3.365 0.663 -0.492 1.00 13.14 H new ATOM 1138 N ARG A 72 1.357 -2.181 3.343 1.00 12.41 N ATOM 1139 CA ARG A 72 0.656 -3.333 3.927 1.00 34.12 C ATOM 1140 C ARG A 72 -0.845 -3.271 3.615 1.00 44.32 C ATOM 1141 O ARG A 72 -1.549 -2.384 4.095 1.00 15.33 O ATOM 1142 CB ARG A 72 0.865 -3.397 5.448 1.00 64.34 C ATOM 1143 CG ARG A 72 0.378 -4.706 6.067 1.00 71.55 C ATOM 1144 CD ARG A 72 0.612 -4.758 7.577 1.00 12.43 C ATOM 1145 NE ARG A 72 2.011 -4.514 7.938 1.00 53.20 N ATOM 1146 CZ ARG A 72 2.958 -5.416 7.898 1.00 61.44 C ATOM 1147 NH1 ARG A 72 2.727 -6.602 7.429 1.00 33.25 N ATOM 1148 NH2 ARG A 72 4.152 -5.111 8.299 1.00 24.43 N ATOM 0 H ARG A 72 1.378 -1.354 3.940 1.00 12.41 H new ATOM 0 HA ARG A 72 1.076 -4.234 3.479 1.00 34.12 H new ATOM 0 HB2 ARG A 72 1.925 -3.270 5.668 1.00 64.34 H new ATOM 0 HB3 ARG A 72 0.340 -2.564 5.916 1.00 64.34 H new ATOM 0 HG2 ARG A 72 -0.686 -4.828 5.862 1.00 71.55 H new ATOM 0 HG3 ARG A 72 0.892 -5.542 5.593 1.00 71.55 H new ATOM 0 HD2 ARG A 72 -0.020 -4.016 8.065 1.00 12.43 H new ATOM 0 HD3 ARG A 72 0.308 -5.734 7.955 1.00 12.43 H new ATOM 0 HE ARG A 72 2.265 -3.574 8.242 1.00 53.20 H new ATOM 0 HH11 ARG A 72 1.797 -6.842 7.085 1.00 33.25 H new ATOM 0 HH12 ARG A 72 3.475 -7.295 7.404 1.00 33.25 H new ATOM 0 HH21 ARG A 72 4.350 -4.172 8.644 1.00 24.43 H new ATOM 0 HH22 ARG A 72 4.894 -5.810 8.270 1.00 24.43 H new ATOM 1162 N VAL A 73 -1.320 -4.215 2.812 1.00 74.34 N ATOM 1163 CA VAL A 73 -2.721 -4.242 2.375 1.00 34.22 C ATOM 1164 C VAL A 73 -3.704 -4.383 3.554 1.00 12.11 C ATOM 1165 O VAL A 73 -3.666 -5.361 4.302 1.00 24.12 O ATOM 1166 CB VAL A 73 -2.954 -5.391 1.365 1.00 11.12 C ATOM 1167 CG1 VAL A 73 -4.391 -5.395 0.847 1.00 75.23 C ATOM 1168 CG2 VAL A 73 -1.956 -5.292 0.213 1.00 15.44 C ATOM 0 H VAL A 73 -0.755 -4.980 2.445 1.00 74.34 H new ATOM 0 HA VAL A 73 -2.916 -3.284 1.893 1.00 34.22 H new ATOM 0 HB VAL A 73 -2.793 -6.337 1.883 1.00 11.12 H new ATOM 0 HG11 VAL A 73 -4.521 -6.214 0.140 1.00 75.23 H new ATOM 0 HG12 VAL A 73 -5.079 -5.525 1.683 1.00 75.23 H new ATOM 0 HG13 VAL A 73 -4.601 -4.449 0.348 1.00 75.23 H new ATOM 0 HG21 VAL A 73 -2.131 -6.106 -0.491 1.00 15.44 H new ATOM 0 HG22 VAL A 73 -2.083 -4.337 -0.298 1.00 15.44 H new ATOM 0 HG23 VAL A 73 -0.941 -5.362 0.604 1.00 15.44 H new ATOM 1178 N THR A 74 -4.584 -3.397 3.702 1.00 4.13 N ATOM 1179 CA THR A 74 -5.570 -3.373 4.793 1.00 44.51 C ATOM 1180 C THR A 74 -6.937 -3.918 4.359 1.00 55.53 C ATOM 1181 O THR A 74 -7.664 -4.501 5.164 1.00 43.31 O ATOM 1182 CB THR A 74 -5.784 -1.937 5.317 1.00 64.04 C ATOM 1183 OG1 THR A 74 -6.256 -1.099 4.251 1.00 63.21 O ATOM 1184 CG2 THR A 74 -4.493 -1.364 5.886 1.00 65.31 C ATOM 0 H THR A 74 -4.639 -2.593 3.076 1.00 4.13 H new ATOM 0 HA THR A 74 -5.160 -4.011 5.576 1.00 44.51 H new ATOM 0 HB THR A 74 -6.525 -1.970 6.115 1.00 64.04 H new ATOM 0 HG1 THR A 74 -6.393 -0.188 4.587 1.00 63.21 H new ATOM 0 HG21 THR A 74 -4.673 -0.352 6.248 1.00 65.31 H new ATOM 0 HG22 THR A 74 -4.150 -1.989 6.711 1.00 65.31 H new ATOM 0 HG23 THR A 74 -3.731 -1.341 5.107 1.00 65.31 H new ATOM 1192 N SER A 75 -7.291 -3.713 3.095 1.00 2.43 N ATOM 1193 CA SER A 75 -8.607 -4.129 2.578 1.00 15.02 C ATOM 1194 C SER A 75 -8.492 -5.329 1.625 1.00 43.43 C ATOM 1195 O SER A 75 -7.415 -5.903 1.458 1.00 75.24 O ATOM 1196 CB SER A 75 -9.289 -2.952 1.860 1.00 33.11 C ATOM 1197 OG SER A 75 -10.597 -3.292 1.421 1.00 52.32 O ATOM 0 H SER A 75 -6.692 -3.262 2.403 1.00 2.43 H new ATOM 0 HA SER A 75 -9.214 -4.437 3.430 1.00 15.02 H new ATOM 0 HB2 SER A 75 -9.342 -2.096 2.533 1.00 33.11 H new ATOM 0 HB3 SER A 75 -8.685 -2.648 1.005 1.00 33.11 H new ATOM 0 HG SER A 75 -11.002 -2.521 0.971 1.00 52.32 H new ATOM 1284 N VAL A 82 -10.489 -1.726 -6.457 1.00 62.43 N ATOM 1285 CA VAL A 82 -9.412 -0.953 -5.823 1.00 75.21 C ATOM 1286 C VAL A 82 -8.819 -1.684 -4.598 1.00 20.22 C ATOM 1287 O VAL A 82 -9.433 -2.601 -4.048 1.00 71.41 O ATOM 1288 CB VAL A 82 -9.915 0.457 -5.408 1.00 22.34 C ATOM 1289 CG1 VAL A 82 -10.917 0.372 -4.256 1.00 31.31 C ATOM 1290 CG2 VAL A 82 -8.746 1.376 -5.054 1.00 53.41 C ATOM 0 HA VAL A 82 -8.619 -0.845 -6.563 1.00 75.21 H new ATOM 0 HB VAL A 82 -10.432 0.889 -6.265 1.00 22.34 H new ATOM 0 HG11 VAL A 82 -11.250 1.375 -3.989 1.00 31.31 H new ATOM 0 HG12 VAL A 82 -11.775 -0.226 -4.564 1.00 31.31 H new ATOM 0 HG13 VAL A 82 -10.441 -0.094 -3.393 1.00 31.31 H new ATOM 0 HG21 VAL A 82 -9.127 2.356 -4.767 1.00 53.41 H new ATOM 0 HG22 VAL A 82 -8.185 0.948 -4.223 1.00 53.41 H new ATOM 0 HG23 VAL A 82 -8.091 1.481 -5.919 1.00 53.41 H new ATOM 1300 N ILE A 83 -7.605 -1.290 -4.202 1.00 41.33 N ATOM 1301 CA ILE A 83 -6.914 -1.879 -3.043 1.00 64.15 C ATOM 1302 C ILE A 83 -6.538 -0.791 -2.016 1.00 64.42 C ATOM 1303 O ILE A 83 -6.258 0.345 -2.388 1.00 64.00 O ATOM 1304 CB ILE A 83 -5.619 -2.616 -3.484 1.00 54.52 C ATOM 1305 CG1 ILE A 83 -5.909 -3.562 -4.661 1.00 33.15 C ATOM 1306 CG2 ILE A 83 -5.011 -3.388 -2.312 1.00 62.42 C ATOM 1307 CD1 ILE A 83 -4.684 -4.286 -5.181 1.00 54.42 C ATOM 0 H ILE A 83 -7.073 -0.557 -4.671 1.00 41.33 H new ATOM 0 HA ILE A 83 -7.600 -2.592 -2.585 1.00 64.15 H new ATOM 0 HB ILE A 83 -4.897 -1.869 -3.813 1.00 54.52 H new ATOM 0 HG12 ILE A 83 -6.649 -4.299 -4.349 1.00 33.15 H new ATOM 0 HG13 ILE A 83 -6.353 -2.989 -5.475 1.00 33.15 H new ATOM 0 HG21 ILE A 83 -4.105 -3.897 -2.642 1.00 62.42 H new ATOM 0 HG22 ILE A 83 -4.765 -2.694 -1.508 1.00 62.42 H new ATOM 0 HG23 ILE A 83 -5.729 -4.124 -1.949 1.00 62.42 H new ATOM 0 HD11 ILE A 83 -4.969 -4.934 -6.010 1.00 54.42 H new ATOM 0 HD12 ILE A 83 -3.950 -3.558 -5.525 1.00 54.42 H new ATOM 0 HD13 ILE A 83 -4.251 -4.888 -4.382 1.00 54.42 H new ATOM 1319 N ASN A 84 -6.534 -1.141 -0.728 1.00 11.33 N ATOM 1320 CA ASN A 84 -6.126 -0.201 0.335 1.00 64.12 C ATOM 1321 C ASN A 84 -4.938 -0.757 1.137 1.00 44.52 C ATOM 1322 O ASN A 84 -4.808 -1.972 1.295 1.00 42.30 O ATOM 1323 CB ASN A 84 -7.296 0.079 1.284 1.00 52.04 C ATOM 1324 CG ASN A 84 -8.464 0.757 0.596 1.00 52.41 C ATOM 1325 OD1 ASN A 84 -9.363 0.105 0.077 1.00 63.34 O ATOM 1326 ND2 ASN A 84 -8.459 2.074 0.587 1.00 55.31 N ATOM 0 H ASN A 84 -6.807 -2.064 -0.390 1.00 11.33 H new ATOM 0 HA ASN A 84 -5.821 0.729 -0.145 1.00 64.12 H new ATOM 0 HB2 ASN A 84 -7.634 -0.860 1.722 1.00 52.04 H new ATOM 0 HB3 ASN A 84 -6.949 0.707 2.104 1.00 52.04 H new ATOM 0 HD21 ASN A 84 -9.220 2.584 0.138 1.00 55.31 H new ATOM 0 HD22 ASN A 84 -7.694 2.584 1.029 1.00 55.31 H new ATOM 1333 N GLY A 85 -4.077 0.131 1.648 1.00 33.31 N ATOM 1334 CA GLY A 85 -2.929 -0.308 2.443 1.00 41.22 C ATOM 1335 C GLY A 85 -2.207 0.827 3.179 1.00 22.40 C ATOM 1336 O GLY A 85 -2.435 2.000 2.898 1.00 53.31 O ATOM 0 H GLY A 85 -4.152 1.141 1.527 1.00 33.31 H new ATOM 0 HA2 GLY A 85 -3.266 -1.044 3.173 1.00 41.22 H new ATOM 0 HA3 GLY A 85 -2.218 -0.812 1.788 1.00 41.22 H new ATOM 1340 N VAL A 86 -1.326 0.467 4.122 1.00 52.24 N ATOM 1341 CA VAL A 86 -0.551 1.451 4.908 1.00 45.40 C ATOM 1342 C VAL A 86 0.896 1.578 4.393 1.00 21.30 C ATOM 1343 O VAL A 86 1.526 0.576 4.056 1.00 33.33 O ATOM 1344 CB VAL A 86 -0.497 1.047 6.405 1.00 31.24 C ATOM 1345 CG1 VAL A 86 0.152 2.143 7.250 1.00 11.15 C ATOM 1346 CG2 VAL A 86 -1.887 0.707 6.927 1.00 51.01 C ATOM 0 H VAL A 86 -1.128 -0.504 4.364 1.00 52.24 H new ATOM 0 HA VAL A 86 -1.061 2.408 4.795 1.00 45.40 H new ATOM 0 HB VAL A 86 0.122 0.154 6.487 1.00 31.24 H new ATOM 0 HG11 VAL A 86 0.176 1.831 8.294 1.00 11.15 H new ATOM 0 HG12 VAL A 86 1.169 2.318 6.900 1.00 11.15 H new ATOM 0 HG13 VAL A 86 -0.426 3.063 7.159 1.00 11.15 H new ATOM 0 HG21 VAL A 86 -1.822 0.427 7.978 1.00 51.01 H new ATOM 0 HG22 VAL A 86 -2.538 1.575 6.822 1.00 51.01 H new ATOM 0 HG23 VAL A 86 -2.297 -0.125 6.355 1.00 51.01 H new ATOM 1356 N LEU A 87 1.429 2.803 4.358 1.00 44.22 N ATOM 1357 CA LEU A 87 2.811 3.027 3.904 1.00 21.44 C ATOM 1358 C LEU A 87 3.829 2.672 5.003 1.00 63.53 C ATOM 1359 O LEU A 87 3.987 3.396 5.986 1.00 51.50 O ATOM 1360 CB LEU A 87 3.011 4.484 3.468 1.00 21.14 C ATOM 1361 CG LEU A 87 4.391 4.800 2.863 1.00 21.13 C ATOM 1362 CD1 LEU A 87 4.660 3.933 1.632 1.00 3.32 C ATOM 1363 CD2 LEU A 87 4.494 6.281 2.511 1.00 50.34 C ATOM 0 H LEU A 87 0.932 3.650 4.635 1.00 44.22 H new ATOM 0 HA LEU A 87 2.981 2.371 3.050 1.00 21.44 H new ATOM 0 HB2 LEU A 87 2.244 4.737 2.736 1.00 21.14 H new ATOM 0 HB3 LEU A 87 2.853 5.130 4.331 1.00 21.14 H new ATOM 0 HG LEU A 87 5.150 4.569 3.610 1.00 21.13 H new ATOM 0 HD11 LEU A 87 5.641 4.176 1.223 1.00 3.32 H new ATOM 0 HD12 LEU A 87 4.635 2.881 1.916 1.00 3.32 H new ATOM 0 HD13 LEU A 87 3.896 4.124 0.879 1.00 3.32 H new ATOM 0 HD21 LEU A 87 5.476 6.486 2.085 1.00 50.34 H new ATOM 0 HD22 LEU A 87 3.722 6.537 1.785 1.00 50.34 H new ATOM 0 HD23 LEU A 87 4.357 6.879 3.412 1.00 50.34 H new ATOM 1375 N ILE A 88 4.524 1.557 4.828 1.00 25.12 N ATOM 1376 CA ILE A 88 5.518 1.097 5.805 1.00 73.35 C ATOM 1377 C ILE A 88 6.860 0.801 5.124 1.00 33.20 C ATOM 1378 O ILE A 88 7.018 0.998 3.919 1.00 1.41 O ATOM 1379 CB ILE A 88 5.030 -0.175 6.542 1.00 11.45 C ATOM 1380 CG1 ILE A 88 4.880 -1.335 5.549 1.00 41.41 C ATOM 1381 CG2 ILE A 88 3.712 0.098 7.269 1.00 22.22 C ATOM 1382 CD1 ILE A 88 4.288 -2.590 6.154 1.00 13.02 C ATOM 0 H ILE A 88 4.422 0.947 4.017 1.00 25.12 H new ATOM 0 HA ILE A 88 5.652 1.899 6.531 1.00 73.35 H new ATOM 0 HB ILE A 88 5.773 -0.456 7.289 1.00 11.45 H new ATOM 0 HG12 ILE A 88 4.250 -1.011 4.720 1.00 41.41 H new ATOM 0 HG13 ILE A 88 5.859 -1.572 5.132 1.00 41.41 H new ATOM 0 HG21 ILE A 88 3.385 -0.807 7.781 1.00 22.22 H new ATOM 0 HG22 ILE A 88 3.857 0.895 7.998 1.00 22.22 H new ATOM 0 HG23 ILE A 88 2.954 0.401 6.547 1.00 22.22 H new ATOM 0 HD11 ILE A 88 4.214 -3.363 5.389 1.00 13.02 H new ATOM 0 HD12 ILE A 88 4.928 -2.940 6.964 1.00 13.02 H new ATOM 0 HD13 ILE A 88 3.295 -2.371 6.546 1.00 13.02 H new ATOM 1394 N ARG A 89 7.830 0.326 5.900 1.00 55.53 N ATOM 1395 CA ARG A 89 9.159 0.009 5.367 1.00 72.23 C ATOM 1396 C ARG A 89 9.647 -1.356 5.887 1.00 13.24 C ATOM 1397 O ARG A 89 10.475 -1.423 6.797 1.00 11.31 O ATOM 1398 CB ARG A 89 10.175 1.110 5.744 1.00 23.22 C ATOM 1399 CG ARG A 89 9.689 2.538 5.493 1.00 73.31 C ATOM 1400 CD ARG A 89 9.472 2.840 4.009 1.00 63.45 C ATOM 1401 NE ARG A 89 8.827 4.140 3.811 1.00 52.23 N ATOM 1402 CZ ARG A 89 8.591 4.689 2.647 1.00 11.31 C ATOM 1403 NH1 ARG A 89 8.967 4.113 1.548 1.00 5.14 N ATOM 1404 NH2 ARG A 89 7.985 5.829 2.591 1.00 1.14 N ATOM 0 H ARG A 89 7.725 0.151 6.899 1.00 55.53 H new ATOM 0 HA ARG A 89 9.080 -0.040 4.281 1.00 72.23 H new ATOM 0 HB2 ARG A 89 10.428 1.007 6.799 1.00 23.22 H new ATOM 0 HB3 ARG A 89 11.093 0.948 5.179 1.00 23.22 H new ATOM 0 HG2 ARG A 89 8.755 2.699 6.032 1.00 73.31 H new ATOM 0 HG3 ARG A 89 10.416 3.241 5.899 1.00 73.31 H new ATOM 0 HD2 ARG A 89 10.431 2.826 3.491 1.00 63.45 H new ATOM 0 HD3 ARG A 89 8.858 2.057 3.564 1.00 63.45 H new ATOM 0 HE ARG A 89 8.540 4.656 4.643 1.00 52.23 H new ATOM 0 HH11 ARG A 89 9.455 3.218 1.582 1.00 5.14 H new ATOM 0 HH12 ARG A 89 8.775 4.555 0.649 1.00 5.14 H new ATOM 0 HH21 ARG A 89 7.694 6.295 3.451 1.00 1.14 H new ATOM 0 HH22 ARG A 89 7.798 6.263 1.687 1.00 1.14 H new