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 Single : A 23 THR OG1 : rot 27:sc= 0.212 USER MOD Single : A 26 ASN : amide:sc= -1.5 K(o=-1.5,f=-4!) USER MOD Single : A 32 THR OG1 : rot -108:sc= -3.1! USER MOD Single : A 34 LYS NZ :NH3+ 154:sc= 2.3 (180deg=1.41) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 66 THR OG1 : rot -41:sc= 1.01 USER MOD Single : A 67 ASN : amide:sc= 0.215 K(o=0.21,f=-9.6!) USER MOD Single : A 70 ASN : amide:sc= -0.64 K(o=-0.64,f=0) USER MOD Single : A 74 THR OG1 : rot 180:sc= -0.158 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 84 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -2.411 -1.493 -12.250 1.00 23.53 N ATOM 367 CA THR A 23 -2.196 -1.815 -10.834 1.00 30.05 C ATOM 368 C THR A 23 -1.846 -0.573 -9.998 1.00 14.50 C ATOM 369 O THR A 23 -0.764 0.004 -10.131 1.00 13.04 O ATOM 370 CB THR A 23 -1.075 -2.867 -10.662 1.00 11.05 C ATOM 371 OG1 THR A 23 -1.303 -3.973 -11.546 1.00 23.40 O ATOM 372 CG2 THR A 23 -1.021 -3.378 -9.228 1.00 45.41 C ATOM 0 HA THR A 23 -3.140 -2.222 -10.471 1.00 30.05 H new ATOM 0 HB THR A 23 -0.125 -2.389 -10.901 1.00 11.05 H new ATOM 0 HG1 THR A 23 -1.818 -3.670 -12.323 1.00 23.40 H new ATOM 0 HG21 THR A 23 -0.225 -4.116 -9.135 1.00 45.41 H new ATOM 0 HG22 THR A 23 -0.825 -2.545 -8.552 1.00 45.41 H new ATOM 0 HG23 THR A 23 -1.975 -3.838 -8.970 1.00 45.41 H new ATOM 380 N ARG A 24 -2.766 -0.195 -9.111 1.00 51.13 N ATOM 381 CA ARG A 24 -2.603 0.969 -8.229 1.00 51.00 C ATOM 382 C ARG A 24 -3.315 0.733 -6.892 1.00 62.52 C ATOM 383 O ARG A 24 -4.171 -0.148 -6.783 1.00 43.35 O ATOM 384 CB ARG A 24 -3.154 2.236 -8.902 1.00 53.05 C ATOM 385 CG ARG A 24 -2.343 2.698 -10.106 1.00 52.14 C ATOM 386 CD ARG A 24 -3.043 3.812 -10.873 1.00 42.34 C ATOM 387 NE ARG A 24 -4.297 3.361 -11.473 1.00 40.24 N ATOM 388 CZ ARG A 24 -4.827 3.881 -12.545 1.00 60.00 C ATOM 389 NH1 ARG A 24 -4.245 4.870 -13.153 1.00 70.14 N ATOM 390 NH2 ARG A 24 -5.936 3.409 -13.011 1.00 62.54 N ATOM 0 H ARG A 24 -3.650 -0.687 -8.981 1.00 51.13 H new ATOM 0 HA ARG A 24 -1.539 1.108 -8.040 1.00 51.00 H new ATOM 0 HB2 ARG A 24 -4.181 2.051 -9.217 1.00 53.05 H new ATOM 0 HB3 ARG A 24 -3.186 3.041 -8.168 1.00 53.05 H new ATOM 0 HG2 ARG A 24 -1.366 3.047 -9.772 1.00 52.14 H new ATOM 0 HG3 ARG A 24 -2.170 1.853 -10.772 1.00 52.14 H new ATOM 0 HD2 ARG A 24 -3.243 4.645 -10.200 1.00 42.34 H new ATOM 0 HD3 ARG A 24 -2.381 4.185 -11.654 1.00 42.34 H new ATOM 0 HE ARG A 24 -4.790 2.589 -11.024 1.00 40.24 H new ATOM 0 HH11 ARG A 24 -3.368 5.245 -12.793 1.00 70.14 H new ATOM 0 HH12 ARG A 24 -4.665 5.272 -13.991 1.00 70.14 H new ATOM 0 HH21 ARG A 24 -6.396 2.630 -12.540 1.00 62.54 H new ATOM 0 HH22 ARG A 24 -6.351 3.815 -13.849 1.00 62.54 H new ATOM 404 N ILE A 25 -2.972 1.524 -5.880 1.00 12.14 N ATOM 405 CA ILE A 25 -3.514 1.327 -4.531 1.00 32.45 C ATOM 406 C ILE A 25 -3.603 2.647 -3.746 1.00 10.11 C ATOM 407 O ILE A 25 -2.727 3.508 -3.858 1.00 64.12 O ATOM 408 CB ILE A 25 -2.639 0.314 -3.741 1.00 64.11 C ATOM 409 CG1 ILE A 25 -3.207 0.067 -2.333 1.00 22.45 C ATOM 410 CG2 ILE A 25 -1.193 0.806 -3.659 1.00 53.42 C ATOM 411 CD1 ILE A 25 -2.439 -0.966 -1.532 1.00 64.31 C ATOM 0 H ILE A 25 -2.323 2.307 -5.963 1.00 12.14 H new ATOM 0 HA ILE A 25 -4.524 0.934 -4.645 1.00 32.45 H new ATOM 0 HB ILE A 25 -2.654 -0.634 -4.278 1.00 64.11 H new ATOM 0 HG12 ILE A 25 -3.211 1.008 -1.784 1.00 22.45 H new ATOM 0 HG13 ILE A 25 -4.245 -0.255 -2.422 1.00 22.45 H new ATOM 0 HG21 ILE A 25 -0.594 0.085 -3.103 1.00 53.42 H new ATOM 0 HG22 ILE A 25 -0.788 0.914 -4.665 1.00 53.42 H new ATOM 0 HG23 ILE A 25 -1.165 1.770 -3.151 1.00 53.42 H new ATOM 0 HD11 ILE A 25 -2.901 -1.083 -0.552 1.00 64.31 H new ATOM 0 HD12 ILE A 25 -2.456 -1.921 -2.058 1.00 64.31 H new ATOM 0 HD13 ILE A 25 -1.407 -0.638 -1.410 1.00 64.31 H new ATOM 423 N ASN A 26 -4.668 2.812 -2.962 1.00 42.04 N ATOM 424 CA ASN A 26 -4.781 3.959 -2.061 1.00 73.42 C ATOM 425 C ASN A 26 -3.968 3.707 -0.785 1.00 30.52 C ATOM 426 O ASN A 26 -4.383 2.949 0.096 1.00 1.23 O ATOM 427 CB ASN A 26 -6.248 4.241 -1.710 1.00 43.20 C ATOM 428 CG ASN A 26 -7.082 4.613 -2.926 1.00 34.35 C ATOM 429 OD1 ASN A 26 -6.576 5.142 -3.907 1.00 43.24 O ATOM 430 ND2 ASN A 26 -8.371 4.363 -2.866 1.00 10.23 N ATOM 0 H ASN A 26 -5.460 2.170 -2.932 1.00 42.04 H new ATOM 0 HA ASN A 26 -4.381 4.836 -2.571 1.00 73.42 H new ATOM 0 HB2 ASN A 26 -6.679 3.360 -1.235 1.00 43.20 H new ATOM 0 HB3 ASN A 26 -6.294 5.051 -0.982 1.00 43.20 H new ATOM 0 HD21 ASN A 26 -8.976 4.611 -3.649 1.00 10.23 H new ATOM 0 HD22 ASN A 26 -8.767 3.921 -2.036 1.00 10.23 H new ATOM 437 N VAL A 27 -2.805 4.337 -0.701 1.00 3.13 N ATOM 438 CA VAL A 27 -1.877 4.114 0.404 1.00 12.21 C ATOM 439 C VAL A 27 -2.123 5.090 1.562 1.00 2.34 C ATOM 440 O VAL A 27 -2.124 6.309 1.377 1.00 70.23 O ATOM 441 CB VAL A 27 -0.413 4.250 -0.078 1.00 51.13 C ATOM 442 CG1 VAL A 27 0.565 3.987 1.061 1.00 51.13 C ATOM 443 CG2 VAL A 27 -0.147 3.309 -1.250 1.00 41.33 C ATOM 0 H VAL A 27 -2.477 5.013 -1.391 1.00 3.13 H new ATOM 0 HA VAL A 27 -2.051 3.101 0.766 1.00 12.21 H new ATOM 0 HB VAL A 27 -0.261 5.274 -0.418 1.00 51.13 H new ATOM 0 HG11 VAL A 27 1.586 4.089 0.694 1.00 51.13 H new ATOM 0 HG12 VAL A 27 0.393 4.706 1.862 1.00 51.13 H new ATOM 0 HG13 VAL A 27 0.416 2.977 1.443 1.00 51.13 H new ATOM 0 HG21 VAL A 27 0.887 3.418 -1.576 1.00 41.33 H new ATOM 0 HG22 VAL A 27 -0.323 2.280 -0.937 1.00 41.33 H new ATOM 0 HG23 VAL A 27 -0.816 3.557 -2.074 1.00 41.33 H new ATOM 453 N VAL A 28 -2.328 4.541 2.755 1.00 62.14 N ATOM 454 CA VAL A 28 -2.521 5.348 3.959 1.00 61.03 C ATOM 455 C VAL A 28 -1.196 5.523 4.718 1.00 52.11 C ATOM 456 O VAL A 28 -0.567 4.548 5.137 1.00 22.05 O ATOM 457 CB VAL A 28 -3.573 4.715 4.905 1.00 60.12 C ATOM 458 CG1 VAL A 28 -3.858 5.627 6.098 1.00 52.30 C ATOM 459 CG2 VAL A 28 -4.859 4.391 4.145 1.00 44.43 C ATOM 0 H VAL A 28 -2.365 3.534 2.916 1.00 62.14 H new ATOM 0 HA VAL A 28 -2.884 6.323 3.635 1.00 61.03 H new ATOM 0 HB VAL A 28 -3.162 3.782 5.290 1.00 60.12 H new ATOM 0 HG11 VAL A 28 -4.599 5.158 6.745 1.00 52.30 H new ATOM 0 HG12 VAL A 28 -2.938 5.790 6.659 1.00 52.30 H new ATOM 0 HG13 VAL A 28 -4.240 6.584 5.742 1.00 52.30 H new ATOM 0 HG21 VAL A 28 -5.583 3.948 4.828 1.00 44.43 H new ATOM 0 HG22 VAL A 28 -5.272 5.307 3.722 1.00 44.43 H new ATOM 0 HG23 VAL A 28 -4.640 3.687 3.342 1.00 44.43 H new ATOM 469 N ASP A 29 -0.773 6.771 4.875 1.00 43.12 N ATOM 470 CA ASP A 29 0.480 7.097 5.557 1.00 72.32 C ATOM 471 C ASP A 29 0.318 6.995 7.091 1.00 31.43 C ATOM 472 O ASP A 29 -0.524 7.674 7.679 1.00 14.35 O ATOM 473 CB ASP A 29 0.903 8.520 5.159 1.00 71.31 C ATOM 474 CG ASP A 29 2.368 8.808 5.424 1.00 13.41 C ATOM 475 OD1 ASP A 29 2.825 8.609 6.564 1.00 41.05 O ATOM 476 OD2 ASP A 29 3.071 9.244 4.493 1.00 64.22 O ATOM 0 H ASP A 29 -1.285 7.586 4.536 1.00 43.12 H new ATOM 0 HA ASP A 29 1.248 6.384 5.258 1.00 72.32 H new ATOM 0 HB2 ASP A 29 0.697 8.670 4.099 1.00 71.31 H new ATOM 0 HB3 ASP A 29 0.294 9.239 5.707 1.00 71.31 H new ATOM 481 N PRO A 30 1.118 6.141 7.761 1.00 53.14 N ATOM 482 CA PRO A 30 1.073 5.996 9.226 1.00 30.52 C ATOM 483 C PRO A 30 1.867 7.092 9.963 1.00 34.41 C ATOM 484 O PRO A 30 1.678 7.315 11.162 1.00 50.11 O ATOM 485 CB PRO A 30 1.716 4.625 9.442 1.00 41.42 C ATOM 486 CG PRO A 30 2.716 4.515 8.341 1.00 41.21 C ATOM 487 CD PRO A 30 2.114 5.235 7.153 1.00 71.11 C ATOM 0 HA PRO A 30 0.060 6.087 9.619 1.00 30.52 H new ATOM 0 HB2 PRO A 30 2.191 4.557 10.421 1.00 41.42 H new ATOM 0 HB3 PRO A 30 0.977 3.825 9.391 1.00 41.42 H new ATOM 0 HG2 PRO A 30 3.665 4.966 8.630 1.00 41.21 H new ATOM 0 HG3 PRO A 30 2.919 3.471 8.102 1.00 41.21 H new ATOM 0 HD2 PRO A 30 2.870 5.787 6.595 1.00 71.11 H new ATOM 0 HD3 PRO A 30 1.649 4.538 6.456 1.00 71.11 H new ATOM 495 N GLU A 31 2.754 7.774 9.241 1.00 1.03 N ATOM 496 CA GLU A 31 3.589 8.832 9.822 1.00 51.15 C ATOM 497 C GLU A 31 2.857 10.185 9.833 1.00 32.14 C ATOM 498 O GLU A 31 2.899 10.919 10.821 1.00 54.43 O ATOM 499 CB GLU A 31 4.895 8.965 9.024 1.00 2.51 C ATOM 500 CG GLU A 31 5.759 7.705 9.010 1.00 53.13 C ATOM 501 CD GLU A 31 6.338 7.370 10.373 1.00 2.40 C ATOM 502 OE1 GLU A 31 7.062 8.219 10.938 1.00 23.24 O ATOM 503 OE2 GLU A 31 6.067 6.265 10.893 1.00 34.32 O ATOM 0 H GLU A 31 2.916 7.614 8.247 1.00 1.03 H new ATOM 0 HA GLU A 31 3.810 8.554 10.852 1.00 51.15 H new ATOM 0 HB2 GLU A 31 4.652 9.235 7.996 1.00 2.51 H new ATOM 0 HB3 GLU A 31 5.479 9.786 9.440 1.00 2.51 H new ATOM 0 HG2 GLU A 31 5.161 6.864 8.658 1.00 53.13 H new ATOM 0 HG3 GLU A 31 6.573 7.837 8.297 1.00 53.13 H new ATOM 510 N THR A 32 2.190 10.508 8.728 1.00 2.34 N ATOM 511 CA THR A 32 1.516 11.813 8.572 1.00 54.10 C ATOM 512 C THR A 32 -0.014 11.696 8.481 1.00 74.14 C ATOM 513 O THR A 32 -0.724 12.701 8.533 1.00 15.11 O ATOM 514 CB THR A 32 2.032 12.548 7.313 1.00 32.24 C ATOM 515 OG1 THR A 32 1.923 11.685 6.173 1.00 2.20 O ATOM 516 CG2 THR A 32 3.484 12.983 7.485 1.00 30.34 C ATOM 0 H THR A 32 2.096 9.890 7.922 1.00 2.34 H new ATOM 0 HA THR A 32 1.757 12.380 9.471 1.00 54.10 H new ATOM 0 HB THR A 32 1.422 13.439 7.165 1.00 32.24 H new ATOM 0 HG1 THR A 32 2.817 11.389 5.900 1.00 2.20 H new ATOM 0 HG21 THR A 32 3.819 13.497 6.584 1.00 30.34 H new ATOM 0 HG22 THR A 32 3.563 13.657 8.338 1.00 30.34 H new ATOM 0 HG23 THR A 32 4.109 12.106 7.656 1.00 30.34 H new ATOM 524 N GLY A 33 -0.523 10.477 8.328 1.00 14.14 N ATOM 525 CA GLY A 33 -1.969 10.269 8.279 1.00 54.40 C ATOM 526 C GLY A 33 -2.628 10.742 6.979 1.00 25.32 C ATOM 527 O GLY A 33 -3.827 11.022 6.957 1.00 2.11 O ATOM 0 H GLY A 33 0.035 9.628 8.237 1.00 14.14 H new ATOM 0 HA2 GLY A 33 -2.177 9.207 8.413 1.00 54.40 H new ATOM 0 HA3 GLY A 33 -2.429 10.792 9.117 1.00 54.40 H new ATOM 531 N LYS A 34 -1.851 10.836 5.899 1.00 54.30 N ATOM 532 CA LYS A 34 -2.387 11.237 4.586 1.00 70.41 C ATOM 533 C LYS A 34 -2.561 10.026 3.655 1.00 20.45 C ATOM 534 O LYS A 34 -1.749 9.102 3.659 1.00 33.24 O ATOM 535 CB LYS A 34 -1.468 12.279 3.926 1.00 25.34 C ATOM 536 CG LYS A 34 -0.008 11.843 3.812 1.00 61.45 C ATOM 537 CD LYS A 34 0.845 12.889 3.096 1.00 4.44 C ATOM 538 CE LYS A 34 2.338 12.582 3.201 1.00 15.22 C ATOM 539 NZ LYS A 34 2.675 11.226 2.695 1.00 22.14 N ATOM 0 H LYS A 34 -0.850 10.642 5.902 1.00 54.30 H new ATOM 0 HA LYS A 34 -3.369 11.680 4.752 1.00 70.41 H new ATOM 0 HB2 LYS A 34 -1.848 12.502 2.929 1.00 25.34 H new ATOM 0 HB3 LYS A 34 -1.515 13.204 4.500 1.00 25.34 H new ATOM 0 HG2 LYS A 34 0.397 11.665 4.808 1.00 61.45 H new ATOM 0 HG3 LYS A 34 0.047 10.898 3.272 1.00 61.45 H new ATOM 0 HD2 LYS A 34 0.557 12.934 2.046 1.00 4.44 H new ATOM 0 HD3 LYS A 34 0.646 13.872 3.523 1.00 4.44 H new ATOM 0 HE2 LYS A 34 2.900 13.327 2.637 1.00 15.22 H new ATOM 0 HE3 LYS A 34 2.651 12.667 4.242 1.00 15.22 H new ATOM 0 HZ1 LYS A 34 3.664 11.212 2.373 1.00 22.14 H new ATOM 0 HZ2 LYS A 34 2.549 10.530 3.457 1.00 22.14 H new ATOM 0 HZ3 LYS A 34 2.048 10.986 1.900 1.00 22.14 H new ATOM 553 N VAL A 35 -3.630 10.035 2.861 1.00 65.24 N ATOM 554 CA VAL A 35 -3.893 8.957 1.899 1.00 71.22 C ATOM 555 C VAL A 35 -3.530 9.391 0.469 1.00 64.40 C ATOM 556 O VAL A 35 -4.083 10.360 -0.057 1.00 21.12 O ATOM 557 CB VAL A 35 -5.381 8.518 1.936 1.00 64.20 C ATOM 558 CG1 VAL A 35 -5.634 7.352 0.978 1.00 63.02 C ATOM 559 CG2 VAL A 35 -5.798 8.159 3.363 1.00 74.21 C ATOM 0 H VAL A 35 -4.331 10.776 2.862 1.00 65.24 H new ATOM 0 HA VAL A 35 -3.267 8.113 2.188 1.00 71.22 H new ATOM 0 HB VAL A 35 -5.993 9.357 1.603 1.00 64.20 H new ATOM 0 HG11 VAL A 35 -6.684 7.065 1.024 1.00 63.02 H new ATOM 0 HG12 VAL A 35 -5.385 7.656 -0.039 1.00 63.02 H new ATOM 0 HG13 VAL A 35 -5.013 6.504 1.265 1.00 63.02 H new ATOM 0 HG21 VAL A 35 -6.844 7.853 3.370 1.00 74.21 H new ATOM 0 HG22 VAL A 35 -5.178 7.340 3.728 1.00 74.21 H new ATOM 0 HG23 VAL A 35 -5.669 9.027 4.009 1.00 74.21 H new ATOM 569 N GLU A 36 -2.599 8.675 -0.153 1.00 63.32 N ATOM 570 CA GLU A 36 -2.162 8.987 -1.520 1.00 44.01 C ATOM 571 C GLU A 36 -2.125 7.730 -2.402 1.00 75.43 C ATOM 572 O GLU A 36 -1.828 6.634 -1.930 1.00 31.23 O ATOM 573 CB GLU A 36 -0.786 9.671 -1.494 1.00 32.12 C ATOM 574 CG GLU A 36 0.297 8.889 -0.750 1.00 62.23 C ATOM 575 CD GLU A 36 1.620 9.638 -0.688 1.00 43.20 C ATOM 576 OE1 GLU A 36 2.215 9.897 -1.755 1.00 24.03 O ATOM 577 OE2 GLU A 36 2.063 9.999 0.423 1.00 20.41 O ATOM 0 H GLU A 36 -2.128 7.872 0.264 1.00 63.32 H new ATOM 0 HA GLU A 36 -2.889 9.672 -1.957 1.00 44.01 H new ATOM 0 HB2 GLU A 36 -0.457 9.836 -2.520 1.00 32.12 H new ATOM 0 HB3 GLU A 36 -0.891 10.652 -1.031 1.00 32.12 H new ATOM 0 HG2 GLU A 36 -0.044 8.677 0.263 1.00 62.23 H new ATOM 0 HG3 GLU A 36 0.450 7.929 -1.242 1.00 62.23 H new ATOM 584 N ILE A 37 -2.435 7.893 -3.687 1.00 75.44 N ATOM 585 CA ILE A 37 -2.487 6.762 -4.625 1.00 74.11 C ATOM 586 C ILE A 37 -1.091 6.405 -5.158 1.00 30.34 C ATOM 587 O ILE A 37 -0.384 7.258 -5.701 1.00 3.22 O ATOM 588 CB ILE A 37 -3.426 7.067 -5.820 1.00 2.32 C ATOM 589 CG1 ILE A 37 -4.819 7.478 -5.308 1.00 13.32 C ATOM 590 CG2 ILE A 37 -3.528 5.855 -6.754 1.00 41.23 C ATOM 591 CD1 ILE A 37 -5.800 7.832 -6.409 1.00 44.13 C ATOM 0 H ILE A 37 -2.655 8.796 -4.107 1.00 75.44 H new ATOM 0 HA ILE A 37 -2.879 5.911 -4.068 1.00 74.11 H new ATOM 0 HB ILE A 37 -3.005 7.896 -6.389 1.00 2.32 H new ATOM 0 HG12 ILE A 37 -5.232 6.662 -4.715 1.00 13.32 H new ATOM 0 HG13 ILE A 37 -4.712 8.334 -4.641 1.00 13.32 H new ATOM 0 HG21 ILE A 37 -4.192 6.091 -7.586 1.00 41.23 H new ATOM 0 HG22 ILE A 37 -2.539 5.608 -7.139 1.00 41.23 H new ATOM 0 HG23 ILE A 37 -3.926 5.003 -6.203 1.00 41.23 H new ATOM 0 HD11 ILE A 37 -6.757 8.110 -5.968 1.00 44.13 H new ATOM 0 HD12 ILE A 37 -5.410 8.669 -6.988 1.00 44.13 H new ATOM 0 HD13 ILE A 37 -5.939 6.971 -7.063 1.00 44.13 H new ATOM 603 N ALA A 38 -0.703 5.139 -5.012 1.00 21.44 N ATOM 604 CA ALA A 38 0.612 4.666 -5.461 1.00 62.12 C ATOM 605 C ALA A 38 0.500 3.576 -6.539 1.00 65.20 C ATOM 606 O ALA A 38 -0.548 2.949 -6.708 1.00 31.22 O ATOM 607 CB ALA A 38 1.409 4.140 -4.276 1.00 20.11 C ATOM 0 H ALA A 38 -1.282 4.416 -4.584 1.00 21.44 H new ATOM 0 HA ALA A 38 1.129 5.516 -5.906 1.00 62.12 H new ATOM 0 HB1 ALA A 38 2.383 3.791 -4.619 1.00 20.11 H new ATOM 0 HB2 ALA A 38 1.545 4.938 -3.546 1.00 20.11 H new ATOM 0 HB3 ALA A 38 0.870 3.313 -3.813 1.00 20.11 H new ATOM 613 N GLU A 39 1.598 3.350 -7.255 1.00 13.45 N ATOM 614 CA GLU A 39 1.658 2.324 -8.302 1.00 2.23 C ATOM 615 C GLU A 39 2.409 1.083 -7.797 1.00 12.11 C ATOM 616 O GLU A 39 3.608 1.148 -7.517 1.00 11.10 O ATOM 617 CB GLU A 39 2.362 2.889 -9.544 1.00 64.24 C ATOM 618 CG GLU A 39 1.730 4.168 -10.078 1.00 42.42 C ATOM 619 CD GLU A 39 2.499 4.758 -11.248 1.00 64.20 C ATOM 620 OE1 GLU A 39 3.459 5.522 -11.008 1.00 62.35 O ATOM 621 OE2 GLU A 39 2.152 4.461 -12.410 1.00 52.24 O ATOM 0 H GLU A 39 2.468 3.867 -7.130 1.00 13.45 H new ATOM 0 HA GLU A 39 0.641 2.033 -8.564 1.00 2.23 H new ATOM 0 HB2 GLU A 39 3.406 3.084 -9.301 1.00 64.24 H new ATOM 0 HB3 GLU A 39 2.353 2.134 -10.330 1.00 64.24 H new ATOM 0 HG2 GLU A 39 0.706 3.960 -10.389 1.00 42.42 H new ATOM 0 HG3 GLU A 39 1.676 4.904 -9.276 1.00 42.42 H new ATOM 628 N ILE A 40 1.707 -0.043 -7.674 1.00 1.44 N ATOM 629 CA ILE A 40 2.324 -1.280 -7.177 1.00 53.23 C ATOM 630 C ILE A 40 3.198 -1.941 -8.253 1.00 14.03 C ATOM 631 O ILE A 40 2.692 -2.416 -9.271 1.00 21.53 O ATOM 632 CB ILE A 40 1.258 -2.306 -6.715 1.00 53.44 C ATOM 633 CG1 ILE A 40 0.314 -1.689 -5.670 1.00 61.23 C ATOM 634 CG2 ILE A 40 1.931 -3.563 -6.160 1.00 61.12 C ATOM 635 CD1 ILE A 40 -0.795 -2.623 -5.220 1.00 2.04 C ATOM 0 H ILE A 40 0.718 -0.128 -7.909 1.00 1.44 H new ATOM 0 HA ILE A 40 2.942 -0.993 -6.327 1.00 53.23 H new ATOM 0 HB ILE A 40 0.660 -2.587 -7.582 1.00 53.44 H new ATOM 0 HG12 ILE A 40 0.897 -1.387 -4.800 1.00 61.23 H new ATOM 0 HG13 ILE A 40 -0.131 -0.785 -6.085 1.00 61.23 H new ATOM 0 HG21 ILE A 40 1.168 -4.273 -5.840 1.00 61.12 H new ATOM 0 HG22 ILE A 40 2.548 -4.018 -6.935 1.00 61.12 H new ATOM 0 HG23 ILE A 40 2.557 -3.295 -5.309 1.00 61.12 H new ATOM 0 HD11 ILE A 40 -1.420 -2.118 -4.483 1.00 2.04 H new ATOM 0 HD12 ILE A 40 -1.404 -2.906 -6.079 1.00 2.04 H new ATOM 0 HD13 ILE A 40 -0.359 -3.517 -4.774 1.00 2.04 H new ATOM 647 N ARG A 41 4.506 -1.974 -8.020 1.00 40.31 N ATOM 648 CA ARG A 41 5.436 -2.608 -8.957 1.00 12.31 C ATOM 649 C ARG A 41 5.507 -4.127 -8.734 1.00 1.31 C ATOM 650 O ARG A 41 5.294 -4.917 -9.659 1.00 24.22 O ATOM 651 CB ARG A 41 6.839 -1.998 -8.819 1.00 34.20 C ATOM 652 CG ARG A 41 6.871 -0.469 -8.817 1.00 21.21 C ATOM 653 CD ARG A 41 6.036 0.136 -9.945 1.00 10.42 C ATOM 654 NE ARG A 41 6.347 -0.439 -11.256 1.00 34.14 N ATOM 655 CZ ARG A 41 5.879 0.015 -12.389 1.00 45.41 C ATOM 656 NH1 ARG A 41 5.187 1.108 -12.424 1.00 24.32 N ATOM 657 NH2 ARG A 41 6.130 -0.613 -13.495 1.00 33.31 N ATOM 0 H ARG A 41 4.948 -1.571 -7.194 1.00 40.31 H new ATOM 0 HA ARG A 41 5.062 -2.426 -9.965 1.00 12.31 H new ATOM 0 HB2 ARG A 41 7.288 -2.359 -7.894 1.00 34.20 H new ATOM 0 HB3 ARG A 41 7.461 -2.360 -9.638 1.00 34.20 H new ATOM 0 HG2 ARG A 41 6.502 -0.102 -7.859 1.00 21.21 H new ATOM 0 HG3 ARG A 41 7.903 -0.130 -8.911 1.00 21.21 H new ATOM 0 HD2 ARG A 41 4.978 -0.016 -9.729 1.00 10.42 H new ATOM 0 HD3 ARG A 41 6.204 1.213 -9.977 1.00 10.42 H new ATOM 0 HE ARG A 41 6.969 -1.246 -11.287 1.00 34.14 H new ATOM 0 HH11 ARG A 41 5.003 1.623 -11.563 1.00 24.32 H new ATOM 0 HH12 ARG A 41 4.826 1.455 -13.313 1.00 24.32 H new ATOM 0 HH21 ARG A 41 6.694 -1.463 -13.482 1.00 33.31 H new ATOM 0 HH22 ARG A 41 5.764 -0.257 -14.378 1.00 33.31 H new ATOM 671 N ASN A 42 5.787 -4.525 -7.494 1.00 52.35 N ATOM 672 CA ASN A 42 5.954 -5.941 -7.142 1.00 25.23 C ATOM 673 C ASN A 42 4.957 -6.378 -6.057 1.00 62.52 C ATOM 674 O ASN A 42 4.539 -5.575 -5.223 1.00 70.20 O ATOM 675 CB ASN A 42 7.388 -6.200 -6.670 1.00 4.34 C ATOM 676 CG ASN A 42 8.406 -5.968 -7.774 1.00 60.20 C ATOM 677 OD1 ASN A 42 8.909 -4.866 -7.958 1.00 70.00 O ATOM 678 ND2 ASN A 42 8.703 -7.008 -8.526 1.00 35.25 N ATOM 0 H ASN A 42 5.904 -3.885 -6.709 1.00 52.35 H new ATOM 0 HA ASN A 42 5.753 -6.531 -8.036 1.00 25.23 H new ATOM 0 HB2 ASN A 42 7.614 -5.548 -5.826 1.00 4.34 H new ATOM 0 HB3 ASN A 42 7.471 -7.226 -6.311 1.00 4.34 H new ATOM 0 HD21 ASN A 42 9.371 -6.910 -9.290 1.00 35.25 H new ATOM 0 HD22 ASN A 42 8.265 -7.911 -8.344 1.00 35.25 H new ATOM 685 N VAL A 43 4.597 -7.661 -6.068 1.00 51.20 N ATOM 686 CA VAL A 43 3.606 -8.205 -5.130 1.00 53.21 C ATOM 687 C VAL A 43 4.115 -9.479 -4.424 1.00 20.21 C ATOM 688 O VAL A 43 3.995 -10.587 -4.946 1.00 62.41 O ATOM 689 CB VAL A 43 2.255 -8.502 -5.848 1.00 11.41 C ATOM 690 CG1 VAL A 43 1.519 -7.205 -6.179 1.00 74.04 C ATOM 691 CG2 VAL A 43 2.483 -9.319 -7.121 1.00 45.14 C ATOM 0 H VAL A 43 4.977 -8.349 -6.718 1.00 51.20 H new ATOM 0 HA VAL A 43 3.443 -7.440 -4.370 1.00 53.21 H new ATOM 0 HB VAL A 43 1.637 -9.087 -5.167 1.00 11.41 H new ATOM 0 HG11 VAL A 43 0.579 -7.438 -6.680 1.00 74.04 H new ATOM 0 HG12 VAL A 43 1.314 -6.658 -5.259 1.00 74.04 H new ATOM 0 HG13 VAL A 43 2.138 -6.593 -6.835 1.00 74.04 H new ATOM 0 HG21 VAL A 43 1.526 -9.514 -7.605 1.00 45.14 H new ATOM 0 HG22 VAL A 43 3.126 -8.761 -7.801 1.00 45.14 H new ATOM 0 HG23 VAL A 43 2.960 -10.265 -6.865 1.00 45.14 H new ATOM 933 N ILE A 58 -2.651 -10.228 -3.779 1.00 31.14 N ATOM 934 CA ILE A 58 -2.873 -9.050 -2.935 1.00 5.44 C ATOM 935 C ILE A 58 -3.941 -9.330 -1.863 1.00 71.43 C ATOM 936 O ILE A 58 -5.140 -9.282 -2.132 1.00 71.12 O ATOM 937 CB ILE A 58 -3.289 -7.821 -3.787 1.00 23.05 C ATOM 938 CG1 ILE A 58 -2.211 -7.520 -4.845 1.00 24.44 C ATOM 939 CG2 ILE A 58 -3.524 -6.599 -2.901 1.00 14.12 C ATOM 940 CD1 ILE A 58 -2.537 -6.344 -5.743 1.00 52.23 C ATOM 0 HA ILE A 58 -1.930 -8.825 -2.437 1.00 5.44 H new ATOM 0 HB ILE A 58 -4.225 -8.055 -4.295 1.00 23.05 H new ATOM 0 HG12 ILE A 58 -1.265 -7.326 -4.339 1.00 24.44 H new ATOM 0 HG13 ILE A 58 -2.066 -8.406 -5.463 1.00 24.44 H new ATOM 0 HG21 ILE A 58 -3.814 -5.751 -3.521 1.00 14.12 H new ATOM 0 HG22 ILE A 58 -4.318 -6.815 -2.186 1.00 14.12 H new ATOM 0 HG23 ILE A 58 -2.607 -6.358 -2.363 1.00 14.12 H new ATOM 0 HD11 ILE A 58 -1.729 -6.198 -6.459 1.00 52.23 H new ATOM 0 HD12 ILE A 58 -3.465 -6.542 -6.279 1.00 52.23 H new ATOM 0 HD13 ILE A 58 -2.652 -5.445 -5.138 1.00 52.23 H new ATOM 952 N THR A 59 -3.488 -9.651 -0.655 1.00 61.14 N ATOM 953 CA THR A 59 -4.384 -9.973 0.467 1.00 24.25 C ATOM 954 C THR A 59 -3.930 -9.278 1.759 1.00 74.41 C ATOM 955 O THR A 59 -2.770 -8.880 1.884 1.00 60.10 O ATOM 956 CB THR A 59 -4.449 -11.502 0.712 1.00 42.43 C ATOM 957 OG1 THR A 59 -5.249 -11.799 1.872 1.00 4.04 O ATOM 958 CG2 THR A 59 -3.050 -12.087 0.891 1.00 71.31 C ATOM 0 H THR A 59 -2.497 -9.697 -0.420 1.00 61.14 H new ATOM 0 HA THR A 59 -5.375 -9.611 0.195 1.00 24.25 H new ATOM 0 HB THR A 59 -4.910 -11.957 -0.164 1.00 42.43 H new ATOM 0 HG1 THR A 59 -5.279 -12.769 2.009 1.00 4.04 H new ATOM 0 HG21 THR A 59 -3.124 -13.161 1.061 1.00 71.31 H new ATOM 0 HG22 THR A 59 -2.461 -11.902 -0.007 1.00 71.31 H new ATOM 0 HG23 THR A 59 -2.566 -11.616 1.747 1.00 71.31 H new ATOM 966 N ARG A 60 -4.841 -9.148 2.723 1.00 11.23 N ATOM 967 CA ARG A 60 -4.545 -8.443 3.976 1.00 3.44 C ATOM 968 C ARG A 60 -3.361 -9.078 4.725 1.00 11.53 C ATOM 969 O ARG A 60 -3.351 -10.281 4.993 1.00 61.33 O ATOM 970 CB ARG A 60 -5.778 -8.410 4.889 1.00 44.12 C ATOM 971 CG ARG A 60 -5.550 -7.630 6.185 1.00 41.41 C ATOM 972 CD ARG A 60 -6.816 -7.530 7.030 1.00 74.14 C ATOM 973 NE ARG A 60 -7.283 -8.836 7.486 1.00 54.34 N ATOM 974 CZ ARG A 60 -8.349 -9.017 8.212 1.00 42.31 C ATOM 975 NH1 ARG A 60 -9.080 -8.014 8.579 1.00 21.23 N ATOM 976 NH2 ARG A 60 -8.680 -10.207 8.576 1.00 61.40 N ATOM 0 H ARG A 60 -5.789 -9.520 2.663 1.00 11.23 H new ATOM 0 HA ARG A 60 -4.269 -7.423 3.709 1.00 3.44 H new ATOM 0 HB2 ARG A 60 -6.612 -7.964 4.346 1.00 44.12 H new ATOM 0 HB3 ARG A 60 -6.068 -9.432 5.134 1.00 44.12 H new ATOM 0 HG2 ARG A 60 -4.766 -8.116 6.766 1.00 41.41 H new ATOM 0 HG3 ARG A 60 -5.195 -6.628 5.946 1.00 41.41 H new ATOM 0 HD2 ARG A 60 -6.624 -6.893 7.894 1.00 74.14 H new ATOM 0 HD3 ARG A 60 -7.602 -7.049 6.448 1.00 74.14 H new ATOM 0 HE ARG A 60 -6.741 -9.658 7.219 1.00 54.34 H new ATOM 0 HH11 ARG A 60 -8.824 -7.067 8.300 1.00 21.23 H new ATOM 0 HH12 ARG A 60 -9.912 -8.171 9.148 1.00 21.23 H new ATOM 0 HH21 ARG A 60 -8.108 -11.004 8.296 1.00 61.40 H new ATOM 0 HH22 ARG A 60 -9.514 -10.353 9.145 1.00 61.40 H new ATOM 990 N GLY A 61 -2.374 -8.254 5.067 1.00 12.13 N ATOM 991 CA GLY A 61 -1.175 -8.744 5.740 1.00 21.30 C ATOM 992 C GLY A 61 0.025 -8.849 4.803 1.00 22.15 C ATOM 993 O GLY A 61 1.172 -8.845 5.250 1.00 33.24 O ATOM 0 H GLY A 61 -2.380 -7.249 4.890 1.00 12.13 H new ATOM 0 HA2 GLY A 61 -0.929 -8.077 6.566 1.00 21.30 H new ATOM 0 HA3 GLY A 61 -1.380 -9.723 6.172 1.00 21.30 H new ATOM 997 N ALA A 62 -0.241 -8.942 3.502 1.00 54.40 N ATOM 998 CA ALA A 62 0.821 -9.031 2.494 1.00 73.11 C ATOM 999 C ALA A 62 1.465 -7.661 2.231 1.00 74.10 C ATOM 1000 O ALA A 62 0.818 -6.621 2.365 1.00 60.42 O ATOM 1001 CB ALA A 62 0.263 -9.607 1.197 1.00 51.42 C ATOM 0 H ALA A 62 -1.185 -8.958 3.117 1.00 54.40 H new ATOM 0 HA ALA A 62 1.595 -9.694 2.880 1.00 73.11 H new ATOM 0 HB1 ALA A 62 1.059 -9.669 0.455 1.00 51.42 H new ATOM 0 HB2 ALA A 62 -0.138 -10.603 1.384 1.00 51.42 H new ATOM 0 HB3 ALA A 62 -0.531 -8.961 0.824 1.00 51.42 H new ATOM 1007 N VAL A 63 2.739 -7.667 1.853 1.00 24.02 N ATOM 1008 CA VAL A 63 3.464 -6.429 1.556 1.00 24.31 C ATOM 1009 C VAL A 63 3.697 -6.272 0.047 1.00 73.12 C ATOM 1010 O VAL A 63 4.382 -7.081 -0.574 1.00 75.43 O ATOM 1011 CB VAL A 63 4.831 -6.386 2.289 1.00 34.42 C ATOM 1012 CG1 VAL A 63 5.559 -5.067 2.017 1.00 74.44 C ATOM 1013 CG2 VAL A 63 4.644 -6.605 3.791 1.00 71.05 C ATOM 0 H VAL A 63 3.295 -8.515 1.744 1.00 24.02 H new ATOM 0 HA VAL A 63 2.844 -5.605 1.911 1.00 24.31 H new ATOM 0 HB VAL A 63 5.449 -7.195 1.900 1.00 34.42 H new ATOM 0 HG11 VAL A 63 6.514 -5.063 2.543 1.00 74.44 H new ATOM 0 HG12 VAL A 63 5.734 -4.962 0.946 1.00 74.44 H new ATOM 0 HG13 VAL A 63 4.948 -4.235 2.368 1.00 74.44 H new ATOM 0 HG21 VAL A 63 5.614 -6.571 4.287 1.00 71.05 H new ATOM 0 HG22 VAL A 63 4.002 -5.823 4.196 1.00 71.05 H new ATOM 0 HG23 VAL A 63 4.182 -7.578 3.962 1.00 71.05 H new ATOM 1023 N VAL A 64 3.111 -5.236 -0.542 1.00 62.30 N ATOM 1024 CA VAL A 64 3.322 -4.932 -1.959 1.00 2.41 C ATOM 1025 C VAL A 64 4.286 -3.749 -2.121 1.00 31.25 C ATOM 1026 O VAL A 64 4.207 -2.762 -1.385 1.00 70.24 O ATOM 1027 CB VAL A 64 1.987 -4.619 -2.684 1.00 33.34 C ATOM 1028 CG1 VAL A 64 1.052 -5.828 -2.639 1.00 23.33 C ATOM 1029 CG2 VAL A 64 1.309 -3.387 -2.084 1.00 70.41 C ATOM 0 H VAL A 64 2.485 -4.589 -0.062 1.00 62.30 H new ATOM 0 HA VAL A 64 3.759 -5.820 -2.417 1.00 2.41 H new ATOM 0 HB VAL A 64 2.215 -4.400 -3.727 1.00 33.34 H new ATOM 0 HG11 VAL A 64 0.121 -5.588 -3.153 1.00 23.33 H new ATOM 0 HG12 VAL A 64 1.529 -6.676 -3.130 1.00 23.33 H new ATOM 0 HG13 VAL A 64 0.838 -6.084 -1.601 1.00 23.33 H new ATOM 0 HG21 VAL A 64 0.376 -3.192 -2.612 1.00 70.41 H new ATOM 0 HG22 VAL A 64 1.099 -3.565 -1.029 1.00 70.41 H new ATOM 0 HG23 VAL A 64 1.969 -2.525 -2.182 1.00 70.41 H new ATOM 1039 N GLU A 65 5.208 -3.850 -3.072 1.00 62.20 N ATOM 1040 CA GLU A 65 6.189 -2.789 -3.295 1.00 64.23 C ATOM 1041 C GLU A 65 5.686 -1.771 -4.320 1.00 53.03 C ATOM 1042 O GLU A 65 5.556 -2.071 -5.510 1.00 11.34 O ATOM 1043 CB GLU A 65 7.539 -3.363 -3.742 1.00 12.21 C ATOM 1044 CG GLU A 65 8.587 -2.291 -4.042 1.00 0.34 C ATOM 1045 CD GLU A 65 10.010 -2.827 -4.013 1.00 4.13 C ATOM 1046 OE1 GLU A 65 10.484 -3.336 -5.054 1.00 53.24 O ATOM 1047 OE2 GLU A 65 10.657 -2.739 -2.947 1.00 14.23 O ATOM 0 H GLU A 65 5.298 -4.650 -3.699 1.00 62.20 H new ATOM 0 HA GLU A 65 6.330 -2.278 -2.343 1.00 64.23 H new ATOM 0 HB2 GLU A 65 7.920 -4.024 -2.964 1.00 12.21 H new ATOM 0 HB3 GLU A 65 7.389 -3.973 -4.633 1.00 12.21 H new ATOM 0 HG2 GLU A 65 8.387 -1.860 -5.023 1.00 0.34 H new ATOM 0 HG3 GLU A 65 8.493 -1.485 -3.314 1.00 0.34 H new ATOM 1054 N THR A 66 5.394 -0.571 -3.840 1.00 11.31 N ATOM 1055 CA THR A 66 4.946 0.529 -4.696 1.00 44.33 C ATOM 1056 C THR A 66 6.082 1.519 -4.949 1.00 22.10 C ATOM 1057 O THR A 66 7.136 1.447 -4.316 1.00 13.24 O ATOM 1058 CB THR A 66 3.765 1.299 -4.058 1.00 73.13 C ATOM 1059 OG1 THR A 66 4.215 2.028 -2.903 1.00 13.50 O ATOM 1060 CG2 THR A 66 2.643 0.348 -3.655 1.00 74.22 C ATOM 0 H THR A 66 5.459 -0.328 -2.851 1.00 11.31 H new ATOM 0 HA THR A 66 4.622 0.083 -5.636 1.00 44.33 H new ATOM 0 HB THR A 66 3.379 1.996 -4.802 1.00 73.13 H new ATOM 0 HG1 THR A 66 4.835 1.472 -2.386 1.00 13.50 H new ATOM 0 HG21 THR A 66 1.827 0.916 -3.210 1.00 74.22 H new ATOM 0 HG22 THR A 66 2.279 -0.180 -4.537 1.00 74.22 H new ATOM 0 HG23 THR A 66 3.020 -0.374 -2.930 1.00 74.22 H new ATOM 1068 N ASN A 67 5.862 2.451 -5.867 1.00 51.13 N ATOM 1069 CA ASN A 67 6.838 3.513 -6.144 1.00 42.13 C ATOM 1070 C ASN A 67 7.182 4.310 -4.869 1.00 34.03 C ATOM 1071 O ASN A 67 8.314 4.756 -4.687 1.00 63.44 O ATOM 1072 CB ASN A 67 6.302 4.460 -7.226 1.00 44.40 C ATOM 1073 CG ASN A 67 4.935 5.031 -6.885 1.00 60.20 C ATOM 1074 OD1 ASN A 67 4.114 4.377 -6.250 1.00 32.32 O ATOM 1075 ND2 ASN A 67 4.682 6.253 -7.300 1.00 5.14 N ATOM 0 H ASN A 67 5.017 2.499 -6.437 1.00 51.13 H new ATOM 0 HA ASN A 67 7.752 3.038 -6.502 1.00 42.13 H new ATOM 0 HB2 ASN A 67 7.008 5.279 -7.368 1.00 44.40 H new ATOM 0 HB3 ASN A 67 6.241 3.924 -8.173 1.00 44.40 H new ATOM 0 HD21 ASN A 67 3.781 6.685 -7.096 1.00 5.14 H new ATOM 0 HD22 ASN A 67 5.387 6.769 -7.826 1.00 5.14 H new ATOM 1082 N LEU A 68 6.197 4.465 -3.982 1.00 54.35 N ATOM 1083 CA LEU A 68 6.381 5.210 -2.728 1.00 34.52 C ATOM 1084 C LEU A 68 7.087 4.359 -1.655 1.00 43.44 C ATOM 1085 O LEU A 68 7.574 4.886 -0.651 1.00 51.32 O ATOM 1086 CB LEU A 68 5.018 5.687 -2.202 1.00 71.52 C ATOM 1087 CG LEU A 68 4.178 6.497 -3.200 1.00 31.40 C ATOM 1088 CD1 LEU A 68 2.842 6.886 -2.579 1.00 12.11 C ATOM 1089 CD2 LEU A 68 4.936 7.737 -3.671 1.00 41.50 C ATOM 0 H LEU A 68 5.259 4.084 -4.107 1.00 54.35 H new ATOM 0 HA LEU A 68 7.017 6.069 -2.941 1.00 34.52 H new ATOM 0 HB2 LEU A 68 4.442 4.816 -1.890 1.00 71.52 H new ATOM 0 HB3 LEU A 68 5.183 6.295 -1.313 1.00 71.52 H new ATOM 0 HG LEU A 68 3.985 5.870 -4.071 1.00 31.40 H new ATOM 0 HD11 LEU A 68 2.259 7.460 -3.300 1.00 12.11 H new ATOM 0 HD12 LEU A 68 2.293 5.986 -2.303 1.00 12.11 H new ATOM 0 HD13 LEU A 68 3.017 7.491 -1.690 1.00 12.11 H new ATOM 0 HD21 LEU A 68 4.320 8.294 -4.377 1.00 41.50 H new ATOM 0 HD22 LEU A 68 5.167 8.369 -2.814 1.00 41.50 H new ATOM 0 HD23 LEU A 68 5.862 7.434 -4.159 1.00 41.50 H new ATOM 1101 N GLY A 69 7.138 3.046 -1.871 1.00 54.44 N ATOM 1102 CA GLY A 69 7.793 2.144 -0.923 1.00 65.51 C ATOM 1103 C GLY A 69 6.949 0.921 -0.574 1.00 74.45 C ATOM 1104 O GLY A 69 6.015 0.570 -1.301 1.00 41.14 O ATOM 0 H GLY A 69 6.737 2.585 -2.688 1.00 54.44 H new ATOM 0 HA2 GLY A 69 8.743 1.814 -1.343 1.00 65.51 H new ATOM 0 HA3 GLY A 69 8.022 2.692 -0.009 1.00 65.51 H new ATOM 1108 N ASN A 70 7.276 0.266 0.542 1.00 10.20 N ATOM 1109 CA ASN A 70 6.537 -0.923 0.988 1.00 64.35 C ATOM 1110 C ASN A 70 5.125 -0.552 1.473 1.00 54.12 C ATOM 1111 O ASN A 70 4.950 0.408 2.221 1.00 24.24 O ATOM 1112 CB ASN A 70 7.292 -1.634 2.121 1.00 64.24 C ATOM 1113 CG ASN A 70 8.720 -2.008 1.759 1.00 32.33 C ATOM 1114 OD1 ASN A 70 9.586 -2.078 2.624 1.00 30.32 O ATOM 1115 ND2 ASN A 70 8.983 -2.252 0.487 1.00 42.30 N ATOM 0 H ASN A 70 8.046 0.536 1.154 1.00 10.20 H new ATOM 0 HA ASN A 70 6.450 -1.593 0.133 1.00 64.35 H new ATOM 0 HB2 ASN A 70 7.306 -0.988 2.999 1.00 64.24 H new ATOM 0 HB3 ASN A 70 6.748 -2.537 2.398 1.00 64.24 H new ATOM 0 HD21 ASN A 70 9.928 -2.507 0.202 1.00 42.30 H new ATOM 0 HD22 ASN A 70 8.241 -2.185 -0.209 1.00 42.30 H new ATOM 1122 N VAL A 71 4.121 -1.311 1.047 1.00 41.22 N ATOM 1123 CA VAL A 71 2.735 -1.070 1.469 1.00 23.05 C ATOM 1124 C VAL A 71 2.067 -2.364 1.959 1.00 51.11 C ATOM 1125 O VAL A 71 2.042 -3.368 1.248 1.00 1.52 O ATOM 1126 CB VAL A 71 1.898 -0.458 0.315 1.00 33.30 C ATOM 1127 CG1 VAL A 71 0.436 -0.280 0.723 1.00 70.04 C ATOM 1128 CG2 VAL A 71 2.494 0.873 -0.139 1.00 73.31 C ATOM 0 H VAL A 71 4.235 -2.099 0.410 1.00 41.22 H new ATOM 0 HA VAL A 71 2.771 -0.360 2.295 1.00 23.05 H new ATOM 0 HB VAL A 71 1.930 -1.155 -0.523 1.00 33.30 H new ATOM 0 HG11 VAL A 71 -0.124 0.151 -0.107 1.00 70.04 H new ATOM 0 HG12 VAL A 71 0.010 -1.249 0.983 1.00 70.04 H new ATOM 0 HG13 VAL A 71 0.377 0.385 1.584 1.00 70.04 H new ATOM 0 HG21 VAL A 71 1.891 1.284 -0.949 1.00 73.31 H new ATOM 0 HG22 VAL A 71 2.503 1.572 0.698 1.00 73.31 H new ATOM 0 HG23 VAL A 71 3.514 0.714 -0.490 1.00 73.31 H new ATOM 1138 N ARG A 72 1.526 -2.335 3.177 1.00 71.11 N ATOM 1139 CA ARG A 72 0.836 -3.498 3.750 1.00 15.12 C ATOM 1140 C ARG A 72 -0.657 -3.469 3.395 1.00 14.55 C ATOM 1141 O ARG A 72 -1.377 -2.553 3.795 1.00 14.10 O ATOM 1142 CB ARG A 72 1.012 -3.521 5.277 1.00 14.52 C ATOM 1143 CG ARG A 72 0.530 -4.809 5.946 1.00 53.33 C ATOM 1144 CD ARG A 72 0.818 -4.806 7.448 1.00 52.52 C ATOM 1145 NE ARG A 72 2.256 -4.767 7.735 1.00 61.11 N ATOM 1146 CZ ARG A 72 2.825 -3.949 8.582 1.00 20.04 C ATOM 1147 NH1 ARG A 72 2.125 -3.095 9.259 1.00 74.14 N ATOM 1148 NH2 ARG A 72 4.102 -3.999 8.762 1.00 14.21 N ATOM 0 H ARG A 72 1.551 -1.519 3.789 1.00 71.11 H new ATOM 0 HA ARG A 72 1.277 -4.401 3.328 1.00 15.12 H new ATOM 0 HB2 ARG A 72 2.066 -3.376 5.512 1.00 14.52 H new ATOM 0 HB3 ARG A 72 0.471 -2.678 5.706 1.00 14.52 H new ATOM 0 HG2 ARG A 72 -0.541 -4.927 5.781 1.00 53.33 H new ATOM 0 HG3 ARG A 72 1.020 -5.665 5.483 1.00 53.33 H new ATOM 0 HD2 ARG A 72 0.334 -3.944 7.908 1.00 52.52 H new ATOM 0 HD3 ARG A 72 0.382 -5.696 7.902 1.00 52.52 H new ATOM 0 HE ARG A 72 2.856 -5.426 7.238 1.00 61.11 H new ATOM 0 HH11 ARG A 72 1.113 -3.053 9.136 1.00 74.14 H new ATOM 0 HH12 ARG A 72 2.585 -2.464 9.915 1.00 74.14 H new ATOM 0 HH21 ARG A 72 4.664 -4.675 8.244 1.00 14.21 H new ATOM 0 HH22 ARG A 72 4.549 -3.363 9.422 1.00 14.21 H new ATOM 1162 N VAL A 73 -1.114 -4.472 2.656 1.00 63.43 N ATOM 1163 CA VAL A 73 -2.512 -4.540 2.214 1.00 2.33 C ATOM 1164 C VAL A 73 -3.477 -4.742 3.399 1.00 51.23 C ATOM 1165 O VAL A 73 -3.242 -5.585 4.269 1.00 14.22 O ATOM 1166 CB VAL A 73 -2.713 -5.679 1.183 1.00 11.44 C ATOM 1167 CG1 VAL A 73 -4.144 -5.683 0.644 1.00 12.51 C ATOM 1168 CG2 VAL A 73 -1.695 -5.557 0.045 1.00 12.45 C ATOM 0 H VAL A 73 -0.539 -5.255 2.346 1.00 63.43 H new ATOM 0 HA VAL A 73 -2.741 -3.584 1.743 1.00 2.33 H new ATOM 0 HB VAL A 73 -2.547 -6.631 1.687 1.00 11.44 H new ATOM 0 HG11 VAL A 73 -4.259 -6.492 -0.078 1.00 12.51 H new ATOM 0 HG12 VAL A 73 -4.843 -5.830 1.468 1.00 12.51 H new ATOM 0 HG13 VAL A 73 -4.352 -4.730 0.157 1.00 12.51 H new ATOM 0 HG21 VAL A 73 -1.850 -6.365 -0.670 1.00 12.45 H new ATOM 0 HG22 VAL A 73 -1.824 -4.598 -0.457 1.00 12.45 H new ATOM 0 HG23 VAL A 73 -0.686 -5.621 0.451 1.00 12.45 H new ATOM 1178 N THR A 74 -4.559 -3.958 3.426 1.00 55.34 N ATOM 1179 CA THR A 74 -5.550 -4.020 4.515 1.00 45.42 C ATOM 1180 C THR A 74 -6.879 -4.620 4.045 1.00 72.41 C ATOM 1181 O THR A 74 -7.431 -5.523 4.678 1.00 11.43 O ATOM 1182 CB THR A 74 -5.836 -2.615 5.096 1.00 21.14 C ATOM 1183 OG1 THR A 74 -6.360 -1.755 4.069 1.00 34.12 O ATOM 1184 CG2 THR A 74 -4.570 -2.001 5.682 1.00 4.41 C ATOM 0 H THR A 74 -4.775 -3.269 2.705 1.00 55.34 H new ATOM 0 HA THR A 74 -5.115 -4.660 5.283 1.00 45.42 H new ATOM 0 HB THR A 74 -6.572 -2.720 5.893 1.00 21.14 H new ATOM 0 HG1 THR A 74 -6.540 -0.868 4.445 1.00 34.12 H new ATOM 0 HG21 THR A 74 -4.797 -1.014 6.084 1.00 4.41 H new ATOM 0 HG22 THR A 74 -4.192 -2.640 6.480 1.00 4.41 H new ATOM 0 HG23 THR A 74 -3.815 -1.910 4.901 1.00 4.41 H new ATOM 1192 N SER A 75 -7.400 -4.103 2.938 1.00 45.54 N ATOM 1193 CA SER A 75 -8.690 -4.562 2.396 1.00 31.51 C ATOM 1194 C SER A 75 -8.502 -5.483 1.183 1.00 13.54 C ATOM 1195 O SER A 75 -7.379 -5.821 0.810 1.00 74.04 O ATOM 1196 CB SER A 75 -9.558 -3.355 2.009 1.00 51.35 C ATOM 1197 OG SER A 75 -10.829 -3.761 1.521 1.00 72.13 O ATOM 0 H SER A 75 -6.955 -3.365 2.392 1.00 45.54 H new ATOM 0 HA SER A 75 -9.191 -5.137 3.175 1.00 31.51 H new ATOM 0 HB2 SER A 75 -9.690 -2.708 2.876 1.00 51.35 H new ATOM 0 HB3 SER A 75 -9.046 -2.767 1.247 1.00 51.35 H new ATOM 0 HG SER A 75 -11.357 -2.970 1.285 1.00 72.13 H new ATOM 1284 N VAL A 82 -11.437 -0.751 -6.078 1.00 74.42 N ATOM 1285 CA VAL A 82 -10.412 -0.042 -5.296 1.00 23.22 C ATOM 1286 C VAL A 82 -9.577 -0.998 -4.416 1.00 2.51 C ATOM 1287 O VAL A 82 -10.062 -2.041 -3.977 1.00 62.32 O ATOM 1288 CB VAL A 82 -11.072 1.045 -4.402 1.00 65.22 C ATOM 1289 CG1 VAL A 82 -12.119 0.429 -3.475 1.00 31.22 C ATOM 1290 CG2 VAL A 82 -10.025 1.822 -3.604 1.00 21.24 C ATOM 0 HA VAL A 82 -9.735 0.426 -6.011 1.00 23.22 H new ATOM 0 HB VAL A 82 -11.577 1.752 -5.061 1.00 65.22 H new ATOM 0 HG11 VAL A 82 -12.566 1.211 -2.860 1.00 31.22 H new ATOM 0 HG12 VAL A 82 -12.895 -0.052 -4.071 1.00 31.22 H new ATOM 0 HG13 VAL A 82 -11.644 -0.312 -2.832 1.00 31.22 H new ATOM 0 HG21 VAL A 82 -10.520 2.574 -2.990 1.00 21.24 H new ATOM 0 HG22 VAL A 82 -9.473 1.135 -2.962 1.00 21.24 H new ATOM 0 HG23 VAL A 82 -9.334 2.312 -4.290 1.00 21.24 H new ATOM 1300 N ILE A 83 -8.310 -0.634 -4.186 1.00 14.40 N ATOM 1301 CA ILE A 83 -7.405 -1.397 -3.307 1.00 64.51 C ATOM 1302 C ILE A 83 -6.876 -0.493 -2.171 1.00 71.43 C ATOM 1303 O ILE A 83 -6.548 0.673 -2.405 1.00 34.21 O ATOM 1304 CB ILE A 83 -6.198 -1.973 -4.098 1.00 2.21 C ATOM 1305 CG1 ILE A 83 -6.678 -2.710 -5.363 1.00 62.02 C ATOM 1306 CG2 ILE A 83 -5.371 -2.911 -3.213 1.00 14.44 C ATOM 1307 CD1 ILE A 83 -5.556 -3.256 -6.224 1.00 34.33 C ATOM 0 H ILE A 83 -7.881 0.194 -4.600 1.00 14.40 H new ATOM 0 HA ILE A 83 -7.977 -2.225 -2.888 1.00 64.51 H new ATOM 0 HB ILE A 83 -5.564 -1.141 -4.405 1.00 2.21 H new ATOM 0 HG12 ILE A 83 -7.328 -3.533 -5.066 1.00 62.02 H new ATOM 0 HG13 ILE A 83 -7.282 -2.027 -5.961 1.00 62.02 H new ATOM 0 HG21 ILE A 83 -4.531 -3.304 -3.785 1.00 14.44 H new ATOM 0 HG22 ILE A 83 -4.997 -2.361 -2.350 1.00 14.44 H new ATOM 0 HG23 ILE A 83 -5.997 -3.737 -2.874 1.00 14.44 H new ATOM 0 HD11 ILE A 83 -5.977 -3.760 -7.094 1.00 34.33 H new ATOM 0 HD12 ILE A 83 -4.918 -2.436 -6.553 1.00 34.33 H new ATOM 0 HD13 ILE A 83 -4.965 -3.965 -5.645 1.00 34.33 H new ATOM 1319 N ASN A 84 -6.778 -1.035 -0.952 1.00 72.44 N ATOM 1320 CA ASN A 84 -6.368 -0.240 0.224 1.00 15.30 C ATOM 1321 C ASN A 84 -5.147 -0.849 0.942 1.00 42.45 C ATOM 1322 O ASN A 84 -5.034 -2.071 1.072 1.00 70.14 O ATOM 1323 CB ASN A 84 -7.539 -0.132 1.209 1.00 43.14 C ATOM 1324 CG ASN A 84 -8.788 0.443 0.566 1.00 30.42 C ATOM 1325 OD1 ASN A 84 -9.619 -0.285 0.038 1.00 42.14 O ATOM 1326 ND2 ASN A 84 -8.932 1.751 0.605 1.00 15.11 N ATOM 0 H ASN A 84 -6.975 -2.015 -0.749 1.00 72.44 H new ATOM 0 HA ASN A 84 -6.083 0.749 -0.134 1.00 15.30 H new ATOM 0 HB2 ASN A 84 -7.763 -1.120 1.612 1.00 43.14 H new ATOM 0 HB3 ASN A 84 -7.245 0.496 2.050 1.00 43.14 H new ATOM 0 HD21 ASN A 84 -9.755 2.186 0.188 1.00 15.11 H new ATOM 0 HD22 ASN A 84 -8.221 2.329 1.053 1.00 15.11 H new ATOM 1333 N GLY A 85 -4.239 0.015 1.414 1.00 11.42 N ATOM 1334 CA GLY A 85 -3.053 -0.452 2.133 1.00 23.54 C ATOM 1335 C GLY A 85 -2.386 0.638 2.978 1.00 33.12 C ATOM 1336 O GLY A 85 -2.808 1.793 2.958 1.00 41.24 O ATOM 0 H GLY A 85 -4.303 1.028 1.312 1.00 11.42 H new ATOM 0 HA2 GLY A 85 -3.333 -1.283 2.780 1.00 23.54 H new ATOM 0 HA3 GLY A 85 -2.330 -0.838 1.414 1.00 23.54 H new ATOM 1340 N VAL A 86 -1.339 0.265 3.723 1.00 22.13 N ATOM 1341 CA VAL A 86 -0.611 1.208 4.594 1.00 24.20 C ATOM 1342 C VAL A 86 0.864 1.343 4.174 1.00 73.43 C ATOM 1343 O VAL A 86 1.531 0.343 3.915 1.00 53.44 O ATOM 1344 CB VAL A 86 -0.647 0.755 6.076 1.00 3.20 C ATOM 1345 CG1 VAL A 86 -0.097 1.845 6.997 1.00 33.12 C ATOM 1346 CG2 VAL A 86 -2.057 0.349 6.490 1.00 42.52 C ATOM 0 H VAL A 86 -0.972 -0.687 3.743 1.00 22.13 H new ATOM 0 HA VAL A 86 -1.114 2.169 4.488 1.00 24.20 H new ATOM 0 HB VAL A 86 -0.005 -0.120 6.174 1.00 3.20 H new ATOM 0 HG11 VAL A 86 -0.134 1.501 8.031 1.00 33.12 H new ATOM 0 HG12 VAL A 86 0.935 2.065 6.724 1.00 33.12 H new ATOM 0 HG13 VAL A 86 -0.700 2.747 6.893 1.00 33.12 H new ATOM 0 HG21 VAL A 86 -2.054 0.036 7.534 1.00 42.52 H new ATOM 0 HG22 VAL A 86 -2.731 1.197 6.368 1.00 42.52 H new ATOM 0 HG23 VAL A 86 -2.396 -0.477 5.864 1.00 42.52 H new ATOM 1356 N LEU A 87 1.374 2.575 4.134 1.00 53.24 N ATOM 1357 CA LEU A 87 2.785 2.819 3.791 1.00 53.45 C ATOM 1358 C LEU A 87 3.716 2.397 4.943 1.00 74.31 C ATOM 1359 O LEU A 87 3.801 3.075 5.963 1.00 22.12 O ATOM 1360 CB LEU A 87 3.002 4.307 3.459 1.00 10.45 C ATOM 1361 CG LEU A 87 4.404 4.678 2.939 1.00 2.23 C ATOM 1362 CD1 LEU A 87 4.733 3.903 1.665 1.00 1.22 C ATOM 1363 CD2 LEU A 87 4.500 6.184 2.691 1.00 22.15 C ATOM 0 H LEU A 87 0.838 3.419 4.333 1.00 53.24 H new ATOM 0 HA LEU A 87 3.028 2.217 2.916 1.00 53.45 H new ATOM 0 HB2 LEU A 87 2.267 4.604 2.711 1.00 10.45 H new ATOM 0 HB3 LEU A 87 2.800 4.893 4.355 1.00 10.45 H new ATOM 0 HG LEU A 87 5.134 4.405 3.701 1.00 2.23 H new ATOM 0 HD11 LEU A 87 5.728 4.181 1.316 1.00 1.22 H new ATOM 0 HD12 LEU A 87 4.708 2.833 1.873 1.00 1.22 H new ATOM 0 HD13 LEU A 87 3.999 4.140 0.895 1.00 1.22 H new ATOM 0 HD21 LEU A 87 5.497 6.430 2.324 1.00 22.15 H new ATOM 0 HD22 LEU A 87 3.757 6.479 1.949 1.00 22.15 H new ATOM 0 HD23 LEU A 87 4.315 6.719 3.623 1.00 22.15 H new ATOM 1375 N ILE A 88 4.413 1.281 4.777 1.00 24.14 N ATOM 1376 CA ILE A 88 5.297 0.755 5.830 1.00 21.54 C ATOM 1377 C ILE A 88 6.761 0.690 5.366 1.00 54.33 C ATOM 1378 O ILE A 88 7.098 1.111 4.259 1.00 72.14 O ATOM 1379 CB ILE A 88 4.855 -0.658 6.285 1.00 43.13 C ATOM 1380 CG1 ILE A 88 5.053 -1.671 5.145 1.00 64.22 C ATOM 1381 CG2 ILE A 88 3.399 -0.640 6.754 1.00 41.14 C ATOM 1382 CD1 ILE A 88 4.711 -3.097 5.521 1.00 10.43 C ATOM 0 H ILE A 88 4.389 0.717 3.927 1.00 24.14 H new ATOM 0 HA ILE A 88 5.220 1.447 6.668 1.00 21.54 H new ATOM 0 HB ILE A 88 5.476 -0.965 7.127 1.00 43.13 H new ATOM 0 HG12 ILE A 88 4.437 -1.372 4.297 1.00 64.22 H new ATOM 0 HG13 ILE A 88 6.091 -1.632 4.815 1.00 64.22 H new ATOM 0 HG21 ILE A 88 3.106 -1.641 7.070 1.00 41.14 H new ATOM 0 HG22 ILE A 88 3.295 0.050 7.592 1.00 41.14 H new ATOM 0 HG23 ILE A 88 2.757 -0.316 5.935 1.00 41.14 H new ATOM 0 HD11 ILE A 88 4.877 -3.749 4.664 1.00 10.43 H new ATOM 0 HD12 ILE A 88 5.344 -3.417 6.348 1.00 10.43 H new ATOM 0 HD13 ILE A 88 3.665 -3.153 5.822 1.00 10.43 H new ATOM 1394 N ARG A 89 7.626 0.147 6.223 1.00 12.21 N ATOM 1395 CA ARG A 89 9.051 -0.010 5.907 1.00 73.01 C ATOM 1396 C ARG A 89 9.573 -1.380 6.371 1.00 50.15 C ATOM 1397 O ARG A 89 10.023 -1.537 7.509 1.00 54.43 O ATOM 1398 CB ARG A 89 9.887 1.112 6.558 1.00 13.41 C ATOM 1399 CG ARG A 89 9.542 2.522 6.076 1.00 53.02 C ATOM 1400 CD ARG A 89 9.852 2.718 4.590 1.00 2.45 C ATOM 1401 NE ARG A 89 11.276 2.570 4.294 1.00 54.31 N ATOM 1402 CZ ARG A 89 11.808 2.804 3.125 1.00 14.21 C ATOM 1403 NH1 ARG A 89 11.085 3.218 2.135 1.00 65.35 N ATOM 1404 NH2 ARG A 89 13.074 2.635 2.951 1.00 32.45 N ATOM 0 H ARG A 89 7.365 -0.194 7.148 1.00 12.21 H new ATOM 0 HA ARG A 89 9.154 0.056 4.824 1.00 73.01 H new ATOM 0 HB2 ARG A 89 9.752 1.068 7.639 1.00 13.41 H new ATOM 0 HB3 ARG A 89 10.942 0.922 6.361 1.00 13.41 H new ATOM 0 HG2 ARG A 89 8.484 2.716 6.253 1.00 53.02 H new ATOM 0 HG3 ARG A 89 10.102 3.251 6.661 1.00 53.02 H new ATOM 0 HD2 ARG A 89 9.285 1.994 4.005 1.00 2.45 H new ATOM 0 HD3 ARG A 89 9.520 3.709 4.280 1.00 2.45 H new ATOM 0 HE ARG A 89 11.892 2.265 5.048 1.00 54.31 H new ATOM 0 HH11 ARG A 89 10.084 3.366 2.262 1.00 65.35 H new ATOM 0 HH12 ARG A 89 11.516 3.396 1.228 1.00 65.35 H new ATOM 0 HH21 ARG A 89 13.658 2.319 3.726 1.00 32.45 H new ATOM 0 HH22 ARG A 89 13.492 2.817 2.039 1.00 32.45 H new