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 141:sc= 0.73 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -122:sc= 1.8 (180deg=0.596) USER MOD Single : A 23 THR OG1 : rot 138:sc= 1.26 USER MOD Single : A 26 ASN : amide:sc= -0.159 K(o=-0.16,f=-2.5!) USER MOD Single : A 42 ASN : amide:sc= -0.147 X(o=-0.15,f=-0.15) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.275 USER MOD Single : A 66 THR OG1 : rot -51:sc= 1.35 USER MOD Single : A 67 ASN : amide:sc= -2.13! C(o=-2.1!,f=-14!) USER MOD Single : A 70 ASN : amide:sc= -1.06 X(o=-1.1,f=-0.58) USER MOD Single : A 74 THR OG1 : rot 180:sc= -0.0116 USER MOD Single : A 75 SER OG : rot 170:sc= 0.965 USER MOD Single : A 84 ASN : amide:sc= -2.19! K(o=-2.2!,f=0) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -1.872 -1.279 -12.189 1.00 64.14 N ATOM 367 CA THR A 23 -1.765 -1.648 -10.766 1.00 73.40 C ATOM 368 C THR A 23 -1.530 -0.422 -9.873 1.00 24.22 C ATOM 369 O THR A 23 -0.460 0.190 -9.903 1.00 62.35 O ATOM 370 CB THR A 23 -0.602 -2.646 -10.524 1.00 32.54 C ATOM 371 OG1 THR A 23 0.626 -2.105 -11.035 1.00 51.34 O ATOM 372 CG2 THR A 23 -0.873 -3.995 -11.181 1.00 3.24 C ATOM 0 HA THR A 23 -2.716 -2.113 -10.505 1.00 73.40 H new ATOM 0 HB THR A 23 -0.520 -2.800 -9.448 1.00 32.54 H new ATOM 0 HG1 THR A 23 1.352 -2.286 -10.402 1.00 51.34 H new ATOM 0 HG21 THR A 23 -0.037 -4.667 -10.990 1.00 3.24 H new ATOM 0 HG22 THR A 23 -1.786 -4.424 -10.768 1.00 3.24 H new ATOM 0 HG23 THR A 23 -0.991 -3.859 -12.256 1.00 3.24 H new ATOM 380 N ARG A 24 -2.520 -0.094 -9.047 1.00 23.33 N ATOM 381 CA ARG A 24 -2.417 1.017 -8.090 1.00 0.20 C ATOM 382 C ARG A 24 -3.143 0.684 -6.780 1.00 1.43 C ATOM 383 O ARG A 24 -3.953 -0.241 -6.726 1.00 25.32 O ATOM 384 CB ARG A 24 -2.984 2.318 -8.686 1.00 25.21 C ATOM 385 CG ARG A 24 -2.095 2.958 -9.753 1.00 24.22 C ATOM 386 CD ARG A 24 -2.704 4.251 -10.288 1.00 64.34 C ATOM 387 NE ARG A 24 -3.959 4.009 -10.992 1.00 13.55 N ATOM 388 CZ ARG A 24 -5.107 4.542 -10.671 1.00 64.40 C ATOM 389 NH1 ARG A 24 -5.207 5.360 -9.672 1.00 32.21 N ATOM 390 NH2 ARG A 24 -6.160 4.261 -11.363 1.00 65.10 N ATOM 0 H ARG A 24 -3.414 -0.584 -9.018 1.00 23.33 H new ATOM 0 HA ARG A 24 -1.359 1.165 -7.876 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -3.962 2.109 -9.121 1.00 25.21 H new ATOM 0 HB3 ARG A 24 -3.140 3.036 -7.881 1.00 25.21 H new ATOM 0 HG2 ARG A 24 -1.111 3.165 -9.332 1.00 24.22 H new ATOM 0 HG3 ARG A 24 -1.949 2.257 -10.574 1.00 24.22 H new ATOM 0 HD2 ARG A 24 -2.878 4.940 -9.461 1.00 64.34 H new ATOM 0 HD3 ARG A 24 -1.997 4.734 -10.962 1.00 64.34 H new ATOM 0 HE ARG A 24 -3.938 3.378 -11.793 1.00 13.55 H new ATOM 0 HH11 ARG A 24 -4.381 5.597 -9.122 1.00 32.21 H new ATOM 0 HH12 ARG A 24 -6.112 5.767 -9.435 1.00 32.21 H new ATOM 0 HH21 ARG A 24 -6.093 3.625 -12.157 1.00 65.10 H new ATOM 0 HH22 ARG A 24 -7.059 4.675 -11.115 1.00 65.10 H new ATOM 404 N ILE A 25 -2.846 1.440 -5.727 1.00 0.43 N ATOM 405 CA ILE A 25 -3.450 1.206 -4.412 1.00 22.31 C ATOM 406 C ILE A 25 -3.567 2.507 -3.598 1.00 11.22 C ATOM 407 O ILE A 25 -2.706 3.387 -3.683 1.00 45.13 O ATOM 408 CB ILE A 25 -2.626 0.162 -3.610 1.00 63.34 C ATOM 409 CG1 ILE A 25 -3.287 -0.134 -2.252 1.00 2.41 C ATOM 410 CG2 ILE A 25 -1.183 0.638 -3.423 1.00 32.51 C ATOM 411 CD1 ILE A 25 -2.575 -1.202 -1.447 1.00 3.14 C ATOM 0 H ILE A 25 -2.191 2.221 -5.755 1.00 0.43 H new ATOM 0 HA ILE A 25 -4.455 0.820 -4.584 1.00 22.31 H new ATOM 0 HB ILE A 25 -2.606 -0.765 -4.182 1.00 63.34 H new ATOM 0 HG12 ILE A 25 -3.323 0.785 -1.667 1.00 2.41 H new ATOM 0 HG13 ILE A 25 -4.318 -0.445 -2.420 1.00 2.41 H new ATOM 0 HG21 ILE A 25 -0.624 -0.108 -2.859 1.00 32.51 H new ATOM 0 HG22 ILE A 25 -0.717 0.779 -4.398 1.00 32.51 H new ATOM 0 HG23 ILE A 25 -1.179 1.582 -2.879 1.00 32.51 H new ATOM 0 HD11 ILE A 25 -3.098 -1.356 -0.503 1.00 3.14 H new ATOM 0 HD12 ILE A 25 -2.562 -2.135 -2.011 1.00 3.14 H new ATOM 0 HD13 ILE A 25 -1.552 -0.885 -1.247 1.00 3.14 H new ATOM 423 N ASN A 26 -4.649 2.633 -2.831 1.00 12.33 N ATOM 424 CA ASN A 26 -4.814 3.757 -1.904 1.00 64.43 C ATOM 425 C ASN A 26 -3.879 3.593 -0.698 1.00 22.34 C ATOM 426 O ASN A 26 -4.133 2.784 0.199 1.00 33.25 O ATOM 427 CB ASN A 26 -6.268 3.856 -1.427 1.00 10.02 C ATOM 428 CG ASN A 26 -7.238 4.189 -2.548 1.00 45.42 C ATOM 429 OD1 ASN A 26 -6.997 3.891 -3.713 1.00 14.42 O ATOM 430 ND2 ASN A 26 -8.352 4.801 -2.201 1.00 61.02 N ATOM 0 H ASN A 26 -5.426 1.972 -2.832 1.00 12.33 H new ATOM 0 HA ASN A 26 -4.557 4.675 -2.432 1.00 64.43 H new ATOM 0 HB2 ASN A 26 -6.560 2.911 -0.970 1.00 10.02 H new ATOM 0 HB3 ASN A 26 -6.340 4.620 -0.653 1.00 10.02 H new ATOM 0 HD21 ASN A 26 -9.044 5.041 -2.911 1.00 61.02 H new ATOM 0 HD22 ASN A 26 -8.522 5.035 -1.223 1.00 61.02 H new ATOM 437 N VAL A 27 -2.791 4.352 -0.695 1.00 53.31 N ATOM 438 CA VAL A 27 -1.775 4.249 0.352 1.00 24.43 C ATOM 439 C VAL A 27 -2.049 5.214 1.512 1.00 11.34 C ATOM 440 O VAL A 27 -1.994 6.436 1.351 1.00 23.21 O ATOM 441 CB VAL A 27 -0.365 4.530 -0.225 1.00 63.52 C ATOM 442 CG1 VAL A 27 0.712 4.377 0.846 1.00 12.41 C ATOM 443 CG2 VAL A 27 -0.084 3.617 -1.414 1.00 32.14 C ATOM 0 H VAL A 27 -2.586 5.051 -1.409 1.00 53.31 H new ATOM 0 HA VAL A 27 -1.818 3.230 0.736 1.00 24.43 H new ATOM 0 HB VAL A 27 -0.341 5.563 -0.571 1.00 63.52 H new ATOM 0 HG11 VAL A 27 1.690 4.581 0.410 1.00 12.41 H new ATOM 0 HG12 VAL A 27 0.522 5.081 1.656 1.00 12.41 H new ATOM 0 HG13 VAL A 27 0.694 3.360 1.238 1.00 12.41 H new ATOM 0 HG21 VAL A 27 0.911 3.828 -1.807 1.00 32.14 H new ATOM 0 HG22 VAL A 27 -0.135 2.576 -1.094 1.00 32.14 H new ATOM 0 HG23 VAL A 27 -0.827 3.794 -2.192 1.00 32.14 H new ATOM 453 N VAL A 28 -2.351 4.653 2.678 1.00 13.31 N ATOM 454 CA VAL A 28 -2.541 5.440 3.896 1.00 74.31 C ATOM 455 C VAL A 28 -1.248 5.488 4.720 1.00 12.43 C ATOM 456 O VAL A 28 -0.785 4.470 5.239 1.00 42.12 O ATOM 457 CB VAL A 28 -3.681 4.863 4.771 1.00 42.21 C ATOM 458 CG1 VAL A 28 -3.909 5.728 6.009 1.00 3.02 C ATOM 459 CG2 VAL A 28 -4.970 4.724 3.962 1.00 5.03 C ATOM 0 H VAL A 28 -2.471 3.648 2.808 1.00 13.31 H new ATOM 0 HA VAL A 28 -2.813 6.449 3.587 1.00 74.31 H new ATOM 0 HB VAL A 28 -3.380 3.869 5.104 1.00 42.21 H new ATOM 0 HG11 VAL A 28 -4.714 5.302 6.607 1.00 3.02 H new ATOM 0 HG12 VAL A 28 -2.995 5.762 6.602 1.00 3.02 H new ATOM 0 HG13 VAL A 28 -4.180 6.738 5.702 1.00 3.02 H new ATOM 0 HG21 VAL A 28 -5.756 4.317 4.598 1.00 5.03 H new ATOM 0 HG22 VAL A 28 -5.274 5.703 3.591 1.00 5.03 H new ATOM 0 HG23 VAL A 28 -4.800 4.053 3.120 1.00 5.03 H new ATOM 469 N ASP A 29 -0.661 6.670 4.818 1.00 34.52 N ATOM 470 CA ASP A 29 0.578 6.861 5.566 1.00 53.45 C ATOM 471 C ASP A 29 0.318 6.937 7.081 1.00 12.41 C ATOM 472 O ASP A 29 -0.381 7.831 7.563 1.00 42.43 O ATOM 473 CB ASP A 29 1.278 8.130 5.079 1.00 51.25 C ATOM 474 CG ASP A 29 2.504 8.470 5.902 1.00 12.42 C ATOM 475 OD1 ASP A 29 3.482 7.703 5.863 1.00 61.11 O ATOM 476 OD2 ASP A 29 2.496 9.513 6.583 1.00 54.35 O ATOM 0 H ASP A 29 -1.024 7.520 4.386 1.00 34.52 H new ATOM 0 HA ASP A 29 1.222 6.000 5.389 1.00 53.45 H new ATOM 0 HB2 ASP A 29 1.568 8.003 4.036 1.00 51.25 H new ATOM 0 HB3 ASP A 29 0.577 8.964 5.116 1.00 51.25 H new ATOM 481 N PRO A 30 0.891 6.000 7.857 1.00 54.01 N ATOM 482 CA PRO A 30 0.706 5.950 9.314 1.00 23.43 C ATOM 483 C PRO A 30 1.639 6.900 10.090 1.00 1.42 C ATOM 484 O PRO A 30 1.569 6.977 11.322 1.00 3.12 O ATOM 485 CB PRO A 30 1.030 4.492 9.632 1.00 73.43 C ATOM 486 CG PRO A 30 2.066 4.112 8.628 1.00 72.22 C ATOM 487 CD PRO A 30 1.752 4.899 7.377 1.00 35.44 C ATOM 0 HA PRO A 30 -0.292 6.272 9.610 1.00 23.43 H new ATOM 0 HB2 PRO A 30 1.404 4.381 10.650 1.00 73.43 H new ATOM 0 HB3 PRO A 30 0.145 3.861 9.547 1.00 73.43 H new ATOM 0 HG2 PRO A 30 3.066 4.345 8.994 1.00 72.22 H new ATOM 0 HG3 PRO A 30 2.041 3.040 8.430 1.00 72.22 H new ATOM 0 HD2 PRO A 30 2.659 5.277 6.905 1.00 35.44 H new ATOM 0 HD3 PRO A 30 1.240 4.285 6.637 1.00 35.44 H new ATOM 495 N GLU A 31 2.514 7.618 9.379 1.00 53.32 N ATOM 496 CA GLU A 31 3.434 8.566 10.022 1.00 51.43 C ATOM 497 C GLU A 31 2.774 9.938 10.241 1.00 13.40 C ATOM 498 O GLU A 31 2.923 10.541 11.305 1.00 1.35 O ATOM 499 CB GLU A 31 4.713 8.741 9.186 1.00 64.33 C ATOM 500 CG GLU A 31 5.510 7.455 8.982 1.00 2.01 C ATOM 501 CD GLU A 31 6.871 7.698 8.341 1.00 14.25 C ATOM 502 OE1 GLU A 31 6.921 8.022 7.133 1.00 42.21 O ATOM 503 OE2 GLU A 31 7.898 7.572 9.041 1.00 64.15 O ATOM 0 H GLU A 31 2.606 7.563 8.365 1.00 53.32 H new ATOM 0 HA GLU A 31 3.693 8.148 10.995 1.00 51.43 H new ATOM 0 HB2 GLU A 31 4.443 9.146 8.211 1.00 64.33 H new ATOM 0 HB3 GLU A 31 5.353 9.478 9.672 1.00 64.33 H new ATOM 0 HG2 GLU A 31 5.650 6.963 9.945 1.00 2.01 H new ATOM 0 HG3 GLU A 31 4.935 6.773 8.356 1.00 2.01 H new ATOM 510 N THR A 32 2.055 10.435 9.227 1.00 23.24 N ATOM 511 CA THR A 32 1.386 11.750 9.319 1.00 33.25 C ATOM 512 C THR A 32 -0.125 11.672 9.034 1.00 33.35 C ATOM 513 O THR A 32 -0.851 12.643 9.256 1.00 40.24 O ATOM 514 CB THR A 32 2.008 12.782 8.344 1.00 63.52 C ATOM 515 OG1 THR A 32 1.717 12.430 6.982 1.00 31.41 O ATOM 516 CG2 THR A 32 3.518 12.874 8.529 1.00 64.30 C ATOM 0 H THR A 32 1.919 9.955 8.337 1.00 23.24 H new ATOM 0 HA THR A 32 1.536 12.073 10.349 1.00 33.25 H new ATOM 0 HB THR A 32 1.566 13.753 8.570 1.00 63.52 H new ATOM 0 HG1 THR A 32 1.524 13.242 6.468 1.00 31.41 H new ATOM 0 HG21 THR A 32 3.926 13.606 7.832 1.00 64.30 H new ATOM 0 HG22 THR A 32 3.741 13.182 9.550 1.00 64.30 H new ATOM 0 HG23 THR A 32 3.968 11.900 8.337 1.00 64.30 H new ATOM 524 N GLY A 33 -0.596 10.536 8.525 1.00 64.33 N ATOM 525 CA GLY A 33 -2.028 10.365 8.258 1.00 64.31 C ATOM 526 C GLY A 33 -2.466 10.882 6.886 1.00 45.04 C ATOM 527 O GLY A 33 -3.633 11.228 6.687 1.00 13.32 O ATOM 0 H GLY A 33 -0.019 9.728 8.291 1.00 64.33 H new ATOM 0 HA2 GLY A 33 -2.279 9.307 8.334 1.00 64.31 H new ATOM 0 HA3 GLY A 33 -2.597 10.884 9.030 1.00 64.31 H new ATOM 531 N LYS A 34 -1.534 10.938 5.938 1.00 21.23 N ATOM 532 CA LYS A 34 -1.846 11.368 4.566 1.00 61.04 C ATOM 533 C LYS A 34 -2.177 10.164 3.667 1.00 61.35 C ATOM 534 O LYS A 34 -1.612 9.086 3.827 1.00 3.43 O ATOM 535 CB LYS A 34 -0.663 12.149 3.979 1.00 72.31 C ATOM 536 CG LYS A 34 0.662 11.393 4.061 1.00 72.52 C ATOM 537 CD LYS A 34 1.811 12.160 3.415 1.00 63.12 C ATOM 538 CE LYS A 34 3.162 11.537 3.752 1.00 43.01 C ATOM 539 NZ LYS A 34 3.461 11.617 5.208 1.00 13.45 N ATOM 0 H LYS A 34 -0.556 10.692 6.089 1.00 21.23 H new ATOM 0 HA LYS A 34 -2.723 12.014 4.605 1.00 61.04 H new ATOM 0 HB2 LYS A 34 -0.874 12.385 2.936 1.00 72.31 H new ATOM 0 HB3 LYS A 34 -0.565 13.098 4.507 1.00 72.31 H new ATOM 0 HG2 LYS A 34 0.902 11.198 5.106 1.00 72.52 H new ATOM 0 HG3 LYS A 34 0.555 10.425 3.572 1.00 72.52 H new ATOM 0 HD2 LYS A 34 1.676 12.175 2.333 1.00 63.12 H new ATOM 0 HD3 LYS A 34 1.793 13.196 3.753 1.00 63.12 H new ATOM 0 HE2 LYS A 34 3.170 10.494 3.436 1.00 43.01 H new ATOM 0 HE3 LYS A 34 3.946 12.046 3.192 1.00 43.01 H new ATOM 0 HZ1 LYS A 34 4.353 12.132 5.351 1.00 13.45 H new ATOM 0 HZ2 LYS A 34 2.690 12.118 5.694 1.00 13.45 H new ATOM 0 HZ3 LYS A 34 3.549 10.657 5.598 1.00 13.45 H new ATOM 553 N VAL A 35 -3.095 10.353 2.723 1.00 11.41 N ATOM 554 CA VAL A 35 -3.487 9.282 1.797 1.00 43.43 C ATOM 555 C VAL A 35 -3.132 9.645 0.344 1.00 14.45 C ATOM 556 O VAL A 35 -3.409 10.754 -0.114 1.00 60.02 O ATOM 557 CB VAL A 35 -5.007 8.988 1.889 1.00 73.41 C ATOM 558 CG1 VAL A 35 -5.398 7.829 0.972 1.00 44.52 C ATOM 559 CG2 VAL A 35 -5.414 8.695 3.331 1.00 23.43 C ATOM 0 H VAL A 35 -3.584 11.236 2.575 1.00 11.41 H new ATOM 0 HA VAL A 35 -2.932 8.391 2.089 1.00 43.43 H new ATOM 0 HB VAL A 35 -5.542 9.877 1.555 1.00 73.41 H new ATOM 0 HG11 VAL A 35 -6.469 7.644 1.056 1.00 44.52 H new ATOM 0 HG12 VAL A 35 -5.153 8.083 -0.059 1.00 44.52 H new ATOM 0 HG13 VAL A 35 -4.851 6.933 1.265 1.00 44.52 H new ATOM 0 HG21 VAL A 35 -6.484 8.492 3.373 1.00 23.43 H new ATOM 0 HG22 VAL A 35 -4.865 7.826 3.695 1.00 23.43 H new ATOM 0 HG23 VAL A 35 -5.184 9.558 3.956 1.00 23.43 H new ATOM 569 N GLU A 36 -2.517 8.708 -0.375 1.00 2.00 N ATOM 570 CA GLU A 36 -2.143 8.926 -1.779 1.00 73.20 C ATOM 571 C GLU A 36 -2.211 7.615 -2.582 1.00 14.41 C ATOM 572 O GLU A 36 -1.876 6.552 -2.071 1.00 44.13 O ATOM 573 CB GLU A 36 -0.730 9.526 -1.861 1.00 13.15 C ATOM 574 CG GLU A 36 -0.291 9.894 -3.274 1.00 24.02 C ATOM 575 CD GLU A 36 -1.217 10.907 -3.928 1.00 22.12 C ATOM 576 OE1 GLU A 36 -1.061 12.117 -3.666 1.00 75.25 O ATOM 577 OE2 GLU A 36 -2.110 10.500 -4.701 1.00 30.41 O ATOM 0 H GLU A 36 -2.265 7.789 -0.012 1.00 2.00 H new ATOM 0 HA GLU A 36 -2.855 9.626 -2.216 1.00 73.20 H new ATOM 0 HB2 GLU A 36 -0.689 10.418 -1.235 1.00 13.15 H new ATOM 0 HB3 GLU A 36 -0.019 8.812 -1.446 1.00 13.15 H new ATOM 0 HG2 GLU A 36 0.720 10.299 -3.242 1.00 24.02 H new ATOM 0 HG3 GLU A 36 -0.254 8.993 -3.886 1.00 24.02 H new ATOM 584 N ILE A 37 -2.645 7.694 -3.840 1.00 33.52 N ATOM 585 CA ILE A 37 -2.751 6.505 -4.696 1.00 11.53 C ATOM 586 C ILE A 37 -1.415 6.207 -5.399 1.00 63.11 C ATOM 587 O ILE A 37 -0.986 6.961 -6.276 1.00 22.43 O ATOM 588 CB ILE A 37 -3.862 6.683 -5.763 1.00 64.32 C ATOM 589 CG1 ILE A 37 -5.196 7.052 -5.090 1.00 21.32 C ATOM 590 CG2 ILE A 37 -4.012 5.413 -6.598 1.00 50.32 C ATOM 591 CD1 ILE A 37 -6.329 7.309 -6.066 1.00 53.20 C ATOM 0 H ILE A 37 -2.929 8.564 -4.291 1.00 33.52 H new ATOM 0 HA ILE A 37 -3.008 5.666 -4.050 1.00 11.53 H new ATOM 0 HB ILE A 37 -3.576 7.497 -6.429 1.00 64.32 H new ATOM 0 HG12 ILE A 37 -5.486 6.246 -4.416 1.00 21.32 H new ATOM 0 HG13 ILE A 37 -5.049 7.942 -4.478 1.00 21.32 H new ATOM 0 HG21 ILE A 37 -4.796 5.557 -7.341 1.00 50.32 H new ATOM 0 HG22 ILE A 37 -3.070 5.195 -7.102 1.00 50.32 H new ATOM 0 HG23 ILE A 37 -4.277 4.579 -5.948 1.00 50.32 H new ATOM 0 HD11 ILE A 37 -7.234 7.563 -5.514 1.00 53.20 H new ATOM 0 HD12 ILE A 37 -6.062 8.136 -6.724 1.00 53.20 H new ATOM 0 HD13 ILE A 37 -6.506 6.413 -6.662 1.00 53.20 H new ATOM 603 N ALA A 38 -0.766 5.105 -5.017 1.00 74.13 N ATOM 604 CA ALA A 38 0.550 4.736 -5.567 1.00 54.13 C ATOM 605 C ALA A 38 0.473 3.493 -6.467 1.00 34.44 C ATOM 606 O ALA A 38 -0.423 2.662 -6.316 1.00 43.13 O ATOM 607 CB ALA A 38 1.532 4.497 -4.429 1.00 15.50 C ATOM 0 H ALA A 38 -1.128 4.447 -4.327 1.00 74.13 H new ATOM 0 HA ALA A 38 0.895 5.564 -6.186 1.00 54.13 H new ATOM 0 HB1 ALA A 38 2.504 4.224 -4.839 1.00 15.50 H new ATOM 0 HB2 ALA A 38 1.630 5.406 -3.836 1.00 15.50 H new ATOM 0 HB3 ALA A 38 1.166 3.689 -3.796 1.00 15.50 H new ATOM 613 N GLU A 39 1.425 3.366 -7.392 1.00 44.14 N ATOM 614 CA GLU A 39 1.457 2.230 -8.320 1.00 14.52 C ATOM 615 C GLU A 39 2.177 1.018 -7.703 1.00 62.14 C ATOM 616 O GLU A 39 3.345 1.107 -7.308 1.00 52.11 O ATOM 617 CB GLU A 39 2.151 2.613 -9.640 1.00 32.50 C ATOM 618 CG GLU A 39 1.585 3.858 -10.325 1.00 41.34 C ATOM 619 CD GLU A 39 2.244 5.145 -9.849 1.00 33.35 C ATOM 620 OE1 GLU A 39 1.807 5.707 -8.824 1.00 35.03 O ATOM 621 OE2 GLU A 39 3.210 5.599 -10.503 1.00 14.52 O ATOM 0 H GLU A 39 2.185 4.034 -7.520 1.00 44.14 H new ATOM 0 HA GLU A 39 0.421 1.958 -8.523 1.00 14.52 H new ATOM 0 HB2 GLU A 39 3.211 2.774 -9.443 1.00 32.50 H new ATOM 0 HB3 GLU A 39 2.079 1.772 -10.329 1.00 32.50 H new ATOM 0 HG2 GLU A 39 1.716 3.765 -11.403 1.00 41.34 H new ATOM 0 HG3 GLU A 39 0.513 3.914 -10.138 1.00 41.34 H new ATOM 628 N ILE A 40 1.479 -0.112 -7.632 1.00 51.30 N ATOM 629 CA ILE A 40 2.067 -1.359 -7.131 1.00 41.23 C ATOM 630 C ILE A 40 3.046 -1.949 -8.157 1.00 43.31 C ATOM 631 O ILE A 40 2.646 -2.319 -9.261 1.00 14.12 O ATOM 632 CB ILE A 40 0.978 -2.416 -6.815 1.00 14.01 C ATOM 633 CG1 ILE A 40 -0.039 -1.859 -5.801 1.00 41.01 C ATOM 634 CG2 ILE A 40 1.618 -3.704 -6.292 1.00 40.33 C ATOM 635 CD1 ILE A 40 -1.167 -2.819 -5.471 1.00 61.21 C ATOM 0 H ILE A 40 0.502 -0.194 -7.915 1.00 51.30 H new ATOM 0 HA ILE A 40 2.599 -1.113 -6.212 1.00 41.23 H new ATOM 0 HB ILE A 40 0.445 -2.650 -7.737 1.00 14.01 H new ATOM 0 HG12 ILE A 40 0.485 -1.599 -4.881 1.00 41.01 H new ATOM 0 HG13 ILE A 40 -0.464 -0.937 -6.197 1.00 41.01 H new ATOM 0 HG21 ILE A 40 0.839 -4.435 -6.075 1.00 40.33 H new ATOM 0 HG22 ILE A 40 2.294 -4.107 -7.046 1.00 40.33 H new ATOM 0 HG23 ILE A 40 2.177 -3.489 -5.381 1.00 40.33 H new ATOM 0 HD11 ILE A 40 -1.841 -2.355 -4.751 1.00 61.21 H new ATOM 0 HD12 ILE A 40 -1.717 -3.060 -6.380 1.00 61.21 H new ATOM 0 HD13 ILE A 40 -0.754 -3.733 -5.044 1.00 61.21 H new ATOM 647 N ARG A 41 4.325 -2.038 -7.797 1.00 5.42 N ATOM 648 CA ARG A 41 5.341 -2.576 -8.710 1.00 14.32 C ATOM 649 C ARG A 41 5.339 -4.112 -8.707 1.00 43.34 C ATOM 650 O ARG A 41 5.219 -4.745 -9.757 1.00 75.53 O ATOM 651 CB ARG A 41 6.734 -2.062 -8.319 1.00 42.15 C ATOM 652 CG ARG A 41 6.855 -0.540 -8.306 1.00 54.42 C ATOM 653 CD ARG A 41 8.235 -0.091 -7.835 1.00 43.31 C ATOM 654 NE ARG A 41 9.311 -0.672 -8.637 1.00 64.11 N ATOM 655 CZ ARG A 41 10.409 -1.179 -8.139 1.00 14.14 C ATOM 656 NH1 ARG A 41 10.641 -1.137 -6.863 1.00 4.34 N ATOM 657 NH2 ARG A 41 11.287 -1.697 -8.929 1.00 1.42 N ATOM 0 H ARG A 41 4.684 -1.748 -6.887 1.00 5.42 H new ATOM 0 HA ARG A 41 5.096 -2.234 -9.716 1.00 14.32 H new ATOM 0 HB2 ARG A 41 6.986 -2.444 -7.330 1.00 42.15 H new ATOM 0 HB3 ARG A 41 7.468 -2.468 -9.015 1.00 42.15 H new ATOM 0 HG2 ARG A 41 6.667 -0.151 -9.307 1.00 54.42 H new ATOM 0 HG3 ARG A 41 6.092 -0.119 -7.652 1.00 54.42 H new ATOM 0 HD2 ARG A 41 8.296 0.996 -7.882 1.00 43.31 H new ATOM 0 HD3 ARG A 41 8.370 -0.373 -6.791 1.00 43.31 H new ATOM 0 HE ARG A 41 9.198 -0.683 -9.651 1.00 64.11 H new ATOM 0 HH11 ARG A 41 9.963 -0.705 -6.235 1.00 4.34 H new ATOM 0 HH12 ARG A 41 11.501 -1.536 -6.488 1.00 4.34 H new ATOM 0 HH21 ARG A 41 11.123 -1.710 -9.936 1.00 1.42 H new ATOM 0 HH22 ARG A 41 12.145 -2.094 -8.547 1.00 1.42 H new ATOM 671 N ASN A 42 5.469 -4.705 -7.519 1.00 2.13 N ATOM 672 CA ASN A 42 5.469 -6.170 -7.372 1.00 2.10 C ATOM 673 C ASN A 42 4.797 -6.598 -6.058 1.00 74.35 C ATOM 674 O ASN A 42 4.797 -5.855 -5.078 1.00 1.12 O ATOM 675 CB ASN A 42 6.899 -6.731 -7.428 1.00 22.14 C ATOM 676 CG ASN A 42 7.557 -6.530 -8.781 1.00 10.01 C ATOM 677 OD1 ASN A 42 7.374 -7.325 -9.693 1.00 31.12 O ATOM 678 ND2 ASN A 42 8.342 -5.480 -8.916 1.00 35.04 N ATOM 0 H ASN A 42 5.576 -4.197 -6.641 1.00 2.13 H new ATOM 0 HA ASN A 42 4.897 -6.578 -8.206 1.00 2.10 H new ATOM 0 HB2 ASN A 42 7.504 -6.249 -6.660 1.00 22.14 H new ATOM 0 HB3 ASN A 42 6.876 -7.795 -7.195 1.00 22.14 H new ATOM 0 HD21 ASN A 42 8.819 -5.310 -9.801 1.00 35.04 H new ATOM 0 HD22 ASN A 42 8.472 -4.837 -8.135 1.00 35.04 H new ATOM 685 N VAL A 43 4.237 -7.809 -6.049 1.00 30.05 N ATOM 686 CA VAL A 43 3.539 -8.342 -4.867 1.00 74.13 C ATOM 687 C VAL A 43 4.498 -9.134 -3.944 1.00 15.32 C ATOM 688 O VAL A 43 4.072 -9.841 -3.030 1.00 53.43 O ATOM 689 CB VAL A 43 2.343 -9.244 -5.302 1.00 55.12 C ATOM 690 CG1 VAL A 43 2.840 -10.485 -6.040 1.00 33.34 C ATOM 691 CG2 VAL A 43 1.451 -9.618 -4.111 1.00 4.32 C ATOM 0 H VAL A 43 4.251 -8.444 -6.847 1.00 30.05 H new ATOM 0 HA VAL A 43 3.158 -7.493 -4.300 1.00 74.13 H new ATOM 0 HB VAL A 43 1.727 -8.667 -5.992 1.00 55.12 H new ATOM 0 HG11 VAL A 43 1.989 -11.099 -6.334 1.00 33.34 H new ATOM 0 HG12 VAL A 43 3.393 -10.182 -6.929 1.00 33.34 H new ATOM 0 HG13 VAL A 43 3.494 -11.061 -5.385 1.00 33.34 H new ATOM 0 HG21 VAL A 43 0.629 -10.246 -4.455 1.00 4.32 H new ATOM 0 HG22 VAL A 43 2.040 -10.162 -3.372 1.00 4.32 H new ATOM 0 HG23 VAL A 43 1.049 -8.711 -3.658 1.00 4.32 H new ATOM 933 N ILE A 58 -2.891 -10.327 -3.917 1.00 1.33 N ATOM 934 CA ILE A 58 -3.153 -9.182 -3.041 1.00 14.23 C ATOM 935 C ILE A 58 -4.128 -9.555 -1.907 1.00 52.34 C ATOM 936 O ILE A 58 -5.300 -9.835 -2.153 1.00 75.22 O ATOM 937 CB ILE A 58 -3.740 -7.993 -3.848 1.00 51.01 C ATOM 938 CG1 ILE A 58 -2.806 -7.615 -5.016 1.00 50.55 C ATOM 939 CG2 ILE A 58 -3.984 -6.787 -2.940 1.00 5.13 C ATOM 940 CD1 ILE A 58 -1.427 -7.161 -4.583 1.00 52.30 C ATOM 0 HA ILE A 58 -2.199 -8.887 -2.603 1.00 14.23 H new ATOM 0 HB ILE A 58 -4.699 -8.304 -4.263 1.00 51.01 H new ATOM 0 HG12 ILE A 58 -2.703 -8.475 -5.677 1.00 50.55 H new ATOM 0 HG13 ILE A 58 -3.273 -6.820 -5.598 1.00 50.55 H new ATOM 0 HG21 ILE A 58 -4.395 -5.966 -3.528 1.00 5.13 H new ATOM 0 HG22 ILE A 58 -4.689 -7.060 -2.154 1.00 5.13 H new ATOM 0 HG23 ILE A 58 -3.042 -6.474 -2.490 1.00 5.13 H new ATOM 0 HD11 ILE A 58 -0.832 -6.914 -5.463 1.00 52.30 H new ATOM 0 HD12 ILE A 58 -1.517 -6.281 -3.947 1.00 52.30 H new ATOM 0 HD13 ILE A 58 -0.938 -7.962 -4.028 1.00 52.30 H new ATOM 952 N THR A 59 -3.638 -9.577 -0.668 1.00 70.22 N ATOM 953 CA THR A 59 -4.486 -9.885 0.495 1.00 10.31 C ATOM 954 C THR A 59 -4.020 -9.132 1.749 1.00 22.14 C ATOM 955 O THR A 59 -2.917 -8.582 1.781 1.00 15.52 O ATOM 956 CB THR A 59 -4.524 -11.401 0.800 1.00 11.22 C ATOM 957 OG1 THR A 59 -5.372 -11.657 1.934 1.00 32.22 O ATOM 958 CG2 THR A 59 -3.124 -11.949 1.066 1.00 20.41 C ATOM 0 H THR A 59 -2.662 -9.387 -0.439 1.00 70.22 H new ATOM 0 HA THR A 59 -5.491 -9.556 0.232 1.00 10.31 H new ATOM 0 HB THR A 59 -4.927 -11.909 -0.076 1.00 11.22 H new ATOM 0 HG1 THR A 59 -5.391 -12.619 2.118 1.00 32.22 H new ATOM 0 HG21 THR A 59 -3.185 -13.017 1.277 1.00 20.41 H new ATOM 0 HG22 THR A 59 -2.497 -11.788 0.189 1.00 20.41 H new ATOM 0 HG23 THR A 59 -2.688 -11.434 1.922 1.00 20.41 H new ATOM 966 N ARG A 60 -4.853 -9.131 2.788 1.00 52.14 N ATOM 967 CA ARG A 60 -4.557 -8.391 4.021 1.00 11.10 C ATOM 968 C ARG A 60 -3.285 -8.915 4.706 1.00 3.25 C ATOM 969 O ARG A 60 -3.152 -10.113 4.971 1.00 5.54 O ATOM 970 CB ARG A 60 -5.744 -8.465 4.989 1.00 12.40 C ATOM 971 CG ARG A 60 -5.509 -7.730 6.307 1.00 3.14 C ATOM 972 CD ARG A 60 -6.741 -7.761 7.201 1.00 4.44 C ATOM 973 NE ARG A 60 -7.894 -7.129 6.565 1.00 62.23 N ATOM 974 CZ ARG A 60 -9.096 -7.107 7.071 1.00 65.24 C ATOM 975 NH1 ARG A 60 -9.340 -7.658 8.217 1.00 65.14 N ATOM 976 NH2 ARG A 60 -10.049 -6.519 6.426 1.00 61.12 N ATOM 0 H ARG A 60 -5.740 -9.634 2.804 1.00 52.14 H new ATOM 0 HA ARG A 60 -4.385 -7.351 3.745 1.00 11.10 H new ATOM 0 HB2 ARG A 60 -6.625 -8.047 4.502 1.00 12.40 H new ATOM 0 HB3 ARG A 60 -5.964 -9.511 5.201 1.00 12.40 H new ATOM 0 HG2 ARG A 60 -4.668 -8.184 6.831 1.00 3.14 H new ATOM 0 HG3 ARG A 60 -5.235 -6.695 6.102 1.00 3.14 H new ATOM 0 HD2 ARG A 60 -6.984 -8.795 7.448 1.00 4.44 H new ATOM 0 HD3 ARG A 60 -6.521 -7.253 8.140 1.00 4.44 H new ATOM 0 HE ARG A 60 -7.749 -6.674 5.664 1.00 62.23 H new ATOM 0 HH11 ARG A 60 -8.589 -8.115 8.733 1.00 65.14 H new ATOM 0 HH12 ARG A 60 -10.284 -7.635 8.603 1.00 65.14 H new ATOM 0 HH21 ARG A 60 -9.859 -6.076 5.527 1.00 61.12 H new ATOM 0 HH22 ARG A 60 -10.991 -6.498 6.816 1.00 61.12 H new ATOM 990 N GLY A 61 -2.358 -8.009 4.997 1.00 1.14 N ATOM 991 CA GLY A 61 -1.093 -8.391 5.614 1.00 4.12 C ATOM 992 C GLY A 61 0.051 -8.494 4.609 1.00 42.50 C ATOM 993 O GLY A 61 1.221 -8.399 4.980 1.00 24.32 O ATOM 0 H GLY A 61 -2.458 -7.010 4.817 1.00 1.14 H new ATOM 0 HA2 GLY A 61 -0.833 -7.660 6.380 1.00 4.12 H new ATOM 0 HA3 GLY A 61 -1.215 -9.350 6.117 1.00 4.12 H new ATOM 997 N ALA A 62 -0.287 -8.684 3.334 1.00 43.51 N ATOM 998 CA ALA A 62 0.720 -8.793 2.274 1.00 54.32 C ATOM 999 C ALA A 62 1.340 -7.426 1.951 1.00 52.42 C ATOM 1000 O ALA A 62 0.630 -6.447 1.729 1.00 32.21 O ATOM 1001 CB ALA A 62 0.102 -9.408 1.022 1.00 10.21 C ATOM 0 H ALA A 62 -1.250 -8.766 3.008 1.00 43.51 H new ATOM 0 HA ALA A 62 1.518 -9.444 2.631 1.00 54.32 H new ATOM 0 HB1 ALA A 62 0.860 -9.484 0.242 1.00 10.21 H new ATOM 0 HB2 ALA A 62 -0.279 -10.402 1.255 1.00 10.21 H new ATOM 0 HB3 ALA A 62 -0.716 -8.778 0.673 1.00 10.21 H new ATOM 1007 N VAL A 63 2.667 -7.370 1.937 1.00 55.51 N ATOM 1008 CA VAL A 63 3.394 -6.128 1.656 1.00 51.44 C ATOM 1009 C VAL A 63 3.758 -6.016 0.167 1.00 44.01 C ATOM 1010 O VAL A 63 4.536 -6.810 -0.351 1.00 40.12 O ATOM 1011 CB VAL A 63 4.688 -6.036 2.504 1.00 35.30 C ATOM 1012 CG1 VAL A 63 5.438 -4.735 2.217 1.00 65.44 C ATOM 1013 CG2 VAL A 63 4.365 -6.161 3.991 1.00 65.31 C ATOM 0 H VAL A 63 3.269 -8.174 2.118 1.00 55.51 H new ATOM 0 HA VAL A 63 2.731 -5.305 1.921 1.00 51.44 H new ATOM 0 HB VAL A 63 5.338 -6.865 2.225 1.00 35.30 H new ATOM 0 HG11 VAL A 63 6.342 -4.695 2.824 1.00 65.44 H new ATOM 0 HG12 VAL A 63 5.708 -4.696 1.162 1.00 65.44 H new ATOM 0 HG13 VAL A 63 4.799 -3.886 2.460 1.00 65.44 H new ATOM 0 HG21 VAL A 63 5.286 -6.094 4.570 1.00 65.31 H new ATOM 0 HG22 VAL A 63 3.692 -5.356 4.286 1.00 65.31 H new ATOM 0 HG23 VAL A 63 3.887 -7.122 4.180 1.00 65.31 H new ATOM 1023 N VAL A 64 3.193 -5.025 -0.514 1.00 53.55 N ATOM 1024 CA VAL A 64 3.485 -4.799 -1.931 1.00 34.21 C ATOM 1025 C VAL A 64 4.440 -3.607 -2.123 1.00 2.41 C ATOM 1026 O VAL A 64 4.221 -2.519 -1.585 1.00 33.23 O ATOM 1027 CB VAL A 64 2.185 -4.575 -2.752 1.00 44.04 C ATOM 1028 CG1 VAL A 64 1.293 -5.813 -2.686 1.00 3.50 C ATOM 1029 CG2 VAL A 64 1.432 -3.333 -2.272 1.00 72.54 C ATOM 0 H VAL A 64 2.530 -4.364 -0.111 1.00 53.55 H new ATOM 0 HA VAL A 64 3.975 -5.699 -2.302 1.00 34.21 H new ATOM 0 HB VAL A 64 2.466 -4.407 -3.792 1.00 44.04 H new ATOM 0 HG11 VAL A 64 0.387 -5.640 -3.266 1.00 3.50 H new ATOM 0 HG12 VAL A 64 1.828 -6.669 -3.096 1.00 3.50 H new ATOM 0 HG13 VAL A 64 1.027 -6.015 -1.648 1.00 3.50 H new ATOM 0 HG21 VAL A 64 0.527 -3.204 -2.866 1.00 72.54 H new ATOM 0 HG22 VAL A 64 1.163 -3.454 -1.223 1.00 72.54 H new ATOM 0 HG23 VAL A 64 2.069 -2.455 -2.385 1.00 72.54 H new ATOM 1039 N GLU A 65 5.510 -3.822 -2.880 1.00 12.44 N ATOM 1040 CA GLU A 65 6.483 -2.761 -3.159 1.00 30.53 C ATOM 1041 C GLU A 65 5.935 -1.781 -4.212 1.00 14.32 C ATOM 1042 O GLU A 65 5.775 -2.134 -5.383 1.00 42.34 O ATOM 1043 CB GLU A 65 7.813 -3.372 -3.637 1.00 11.53 C ATOM 1044 CG GLU A 65 8.916 -2.346 -3.910 1.00 41.55 C ATOM 1045 CD GLU A 65 9.421 -1.656 -2.648 1.00 5.31 C ATOM 1046 OE1 GLU A 65 8.743 -0.731 -2.151 1.00 40.33 O ATOM 1047 OE2 GLU A 65 10.501 -2.031 -2.148 1.00 25.21 O ATOM 0 H GLU A 65 5.730 -4.719 -3.313 1.00 12.44 H new ATOM 0 HA GLU A 65 6.661 -2.207 -2.238 1.00 30.53 H new ATOM 0 HB2 GLU A 65 8.167 -4.077 -2.884 1.00 11.53 H new ATOM 0 HB3 GLU A 65 7.631 -3.943 -4.547 1.00 11.53 H new ATOM 0 HG2 GLU A 65 9.751 -2.843 -4.403 1.00 41.55 H new ATOM 0 HG3 GLU A 65 8.539 -1.593 -4.602 1.00 41.55 H new ATOM 1054 N THR A 66 5.625 -0.560 -3.785 1.00 72.24 N ATOM 1055 CA THR A 66 5.101 0.478 -4.687 1.00 1.40 C ATOM 1056 C THR A 66 6.147 1.560 -4.954 1.00 20.33 C ATOM 1057 O THR A 66 7.200 1.592 -4.315 1.00 1.24 O ATOM 1058 CB THR A 66 3.844 1.167 -4.103 1.00 73.22 C ATOM 1059 OG1 THR A 66 4.202 1.962 -2.962 1.00 40.13 O ATOM 1060 CG2 THR A 66 2.789 0.141 -3.702 1.00 71.44 C ATOM 0 H THR A 66 5.726 -0.258 -2.816 1.00 72.24 H new ATOM 0 HA THR A 66 4.841 -0.031 -5.615 1.00 1.40 H new ATOM 0 HB THR A 66 3.423 1.809 -4.877 1.00 73.22 H new ATOM 0 HG1 THR A 66 4.730 1.421 -2.339 1.00 40.13 H new ATOM 0 HG21 THR A 66 1.918 0.655 -3.295 1.00 71.44 H new ATOM 0 HG22 THR A 66 2.493 -0.438 -4.577 1.00 71.44 H new ATOM 0 HG23 THR A 66 3.201 -0.528 -2.947 1.00 71.44 H new ATOM 1068 N ASN A 67 5.844 2.459 -5.884 1.00 53.54 N ATOM 1069 CA ASN A 67 6.732 3.589 -6.186 1.00 24.23 C ATOM 1070 C ASN A 67 7.036 4.424 -4.924 1.00 73.42 C ATOM 1071 O ASN A 67 8.138 4.954 -4.771 1.00 21.23 O ATOM 1072 CB ASN A 67 6.116 4.482 -7.273 1.00 42.41 C ATOM 1073 CG ASN A 67 4.690 4.892 -6.958 1.00 53.03 C ATOM 1074 OD1 ASN A 67 3.937 4.145 -6.348 1.00 22.52 O ATOM 1075 ND2 ASN A 67 4.309 6.084 -7.355 1.00 34.14 N ATOM 0 H ASN A 67 4.992 2.432 -6.444 1.00 53.54 H new ATOM 0 HA ASN A 67 7.673 3.178 -6.553 1.00 24.23 H new ATOM 0 HB2 ASN A 67 6.728 5.376 -7.393 1.00 42.41 H new ATOM 0 HB3 ASN A 67 6.135 3.953 -8.226 1.00 42.41 H new ATOM 0 HD21 ASN A 67 3.363 6.409 -7.157 1.00 34.14 H new ATOM 0 HD22 ASN A 67 4.959 6.685 -7.862 1.00 34.14 H new ATOM 1082 N LEU A 68 6.058 4.524 -4.020 1.00 23.23 N ATOM 1083 CA LEU A 68 6.236 5.261 -2.760 1.00 42.05 C ATOM 1084 C LEU A 68 6.968 4.414 -1.702 1.00 34.25 C ATOM 1085 O LEU A 68 7.675 4.952 -0.849 1.00 12.31 O ATOM 1086 CB LEU A 68 4.876 5.720 -2.208 1.00 51.25 C ATOM 1087 CG LEU A 68 4.106 6.724 -3.085 1.00 25.01 C ATOM 1088 CD1 LEU A 68 2.813 7.156 -2.399 1.00 44.21 C ATOM 1089 CD2 LEU A 68 4.973 7.939 -3.407 1.00 62.21 C ATOM 0 H LEU A 68 5.135 4.106 -4.134 1.00 23.23 H new ATOM 0 HA LEU A 68 6.851 6.134 -2.979 1.00 42.05 H new ATOM 0 HB2 LEU A 68 4.249 4.841 -2.058 1.00 51.25 H new ATOM 0 HB3 LEU A 68 5.035 6.169 -1.227 1.00 51.25 H new ATOM 0 HG LEU A 68 3.850 6.229 -4.022 1.00 25.01 H new ATOM 0 HD11 LEU A 68 2.283 7.866 -3.035 1.00 44.21 H new ATOM 0 HD12 LEU A 68 2.183 6.283 -2.227 1.00 44.21 H new ATOM 0 HD13 LEU A 68 3.047 7.628 -1.445 1.00 44.21 H new ATOM 0 HD21 LEU A 68 4.408 8.635 -4.028 1.00 62.21 H new ATOM 0 HD22 LEU A 68 5.265 8.434 -2.481 1.00 62.21 H new ATOM 0 HD23 LEU A 68 5.866 7.617 -3.943 1.00 62.21 H new ATOM 1101 N GLY A 69 6.801 3.092 -1.757 1.00 22.33 N ATOM 1102 CA GLY A 69 7.446 2.221 -0.777 1.00 44.24 C ATOM 1103 C GLY A 69 6.659 0.951 -0.465 1.00 52.53 C ATOM 1104 O GLY A 69 5.709 0.602 -1.170 1.00 13.44 O ATOM 0 H GLY A 69 6.236 2.609 -2.456 1.00 22.33 H new ATOM 0 HA2 GLY A 69 8.433 1.943 -1.146 1.00 44.24 H new ATOM 0 HA3 GLY A 69 7.597 2.779 0.147 1.00 44.24 H new ATOM 1108 N ASN A 70 7.055 0.259 0.604 1.00 31.10 N ATOM 1109 CA ASN A 70 6.403 -0.990 1.013 1.00 51.11 C ATOM 1110 C ASN A 70 4.999 -0.732 1.588 1.00 45.14 C ATOM 1111 O ASN A 70 4.855 -0.311 2.733 1.00 4.25 O ATOM 1112 CB ASN A 70 7.259 -1.717 2.064 1.00 55.12 C ATOM 1113 CG ASN A 70 8.670 -2.023 1.593 1.00 4.24 C ATOM 1114 OD1 ASN A 70 9.601 -2.067 2.390 1.00 61.34 O ATOM 1115 ND2 ASN A 70 8.845 -2.243 0.306 1.00 1.45 N ATOM 0 H ASN A 70 7.828 0.543 1.206 1.00 31.10 H new ATOM 0 HA ASN A 70 6.302 -1.614 0.125 1.00 51.11 H new ATOM 0 HB2 ASN A 70 7.310 -1.105 2.965 1.00 55.12 H new ATOM 0 HB3 ASN A 70 6.767 -2.650 2.339 1.00 55.12 H new ATOM 0 HD21 ASN A 70 9.775 -2.457 -0.053 1.00 1.45 H new ATOM 0 HD22 ASN A 70 8.050 -2.199 -0.332 1.00 1.45 H new ATOM 1122 N VAL A 71 3.967 -0.976 0.790 1.00 22.41 N ATOM 1123 CA VAL A 71 2.584 -0.779 1.234 1.00 34.30 C ATOM 1124 C VAL A 71 1.936 -2.108 1.651 1.00 20.35 C ATOM 1125 O VAL A 71 1.782 -3.019 0.843 1.00 52.25 O ATOM 1126 CB VAL A 71 1.732 -0.106 0.129 1.00 13.13 C ATOM 1127 CG1 VAL A 71 0.286 0.081 0.587 1.00 42.31 C ATOM 1128 CG2 VAL A 71 2.349 1.233 -0.278 1.00 61.14 C ATOM 0 H VAL A 71 4.057 -1.311 -0.169 1.00 22.41 H new ATOM 0 HA VAL A 71 2.617 -0.120 2.102 1.00 34.30 H new ATOM 0 HB VAL A 71 1.724 -0.762 -0.741 1.00 13.13 H new ATOM 0 HG11 VAL A 71 -0.289 0.555 -0.208 1.00 42.31 H new ATOM 0 HG12 VAL A 71 -0.150 -0.890 0.820 1.00 42.31 H new ATOM 0 HG13 VAL A 71 0.265 0.711 1.476 1.00 42.31 H new ATOM 0 HG21 VAL A 71 1.739 1.693 -1.055 1.00 61.14 H new ATOM 0 HG22 VAL A 71 2.391 1.893 0.589 1.00 61.14 H new ATOM 0 HG23 VAL A 71 3.357 1.068 -0.658 1.00 61.14 H new ATOM 1138 N ARG A 72 1.568 -2.213 2.924 1.00 3.13 N ATOM 1139 CA ARG A 72 0.939 -3.429 3.451 1.00 5.51 C ATOM 1140 C ARG A 72 -0.584 -3.381 3.250 1.00 1.33 C ATOM 1141 O ARG A 72 -1.265 -2.507 3.789 1.00 61.15 O ATOM 1142 CB ARG A 72 1.283 -3.585 4.938 1.00 31.34 C ATOM 1143 CG ARG A 72 1.138 -5.009 5.470 1.00 32.35 C ATOM 1144 CD ARG A 72 1.629 -5.107 6.909 1.00 21.51 C ATOM 1145 NE ARG A 72 1.773 -6.490 7.368 1.00 43.44 N ATOM 1146 CZ ARG A 72 1.756 -6.851 8.627 1.00 50.40 C ATOM 1147 NH1 ARG A 72 1.581 -5.975 9.564 1.00 12.52 N ATOM 1148 NH2 ARG A 72 1.928 -8.087 8.953 1.00 44.34 N ATOM 0 H ARG A 72 1.693 -1.472 3.614 1.00 3.13 H new ATOM 0 HA ARG A 72 1.323 -4.291 2.906 1.00 5.51 H new ATOM 0 HB2 ARG A 72 2.308 -3.252 5.099 1.00 31.34 H new ATOM 0 HB3 ARG A 72 0.639 -2.925 5.519 1.00 31.34 H new ATOM 0 HG2 ARG A 72 0.094 -5.316 5.417 1.00 32.35 H new ATOM 0 HG3 ARG A 72 1.705 -5.695 4.841 1.00 32.35 H new ATOM 0 HD2 ARG A 72 2.589 -4.599 6.995 1.00 21.51 H new ATOM 0 HD3 ARG A 72 0.931 -4.583 7.562 1.00 21.51 H new ATOM 0 HE ARG A 72 1.894 -7.218 6.663 1.00 43.44 H new ATOM 0 HH11 ARG A 72 1.454 -4.991 9.325 1.00 12.52 H new ATOM 0 HH12 ARG A 72 1.570 -6.268 10.541 1.00 12.52 H new ATOM 0 HH21 ARG A 72 2.078 -8.789 8.229 1.00 44.34 H new ATOM 0 HH22 ARG A 72 1.914 -8.362 9.935 1.00 44.34 H new ATOM 1162 N VAL A 73 -1.105 -4.326 2.472 1.00 21.01 N ATOM 1163 CA VAL A 73 -2.523 -4.329 2.076 1.00 42.42 C ATOM 1164 C VAL A 73 -3.470 -4.597 3.264 1.00 14.05 C ATOM 1165 O VAL A 73 -3.190 -5.433 4.128 1.00 31.34 O ATOM 1166 CB VAL A 73 -2.781 -5.382 0.966 1.00 3.54 C ATOM 1167 CG1 VAL A 73 -4.241 -5.354 0.507 1.00 30.15 C ATOM 1168 CG2 VAL A 73 -1.838 -5.161 -0.218 1.00 51.22 C ATOM 0 H VAL A 73 -0.567 -5.108 2.098 1.00 21.01 H new ATOM 0 HA VAL A 73 -2.738 -3.330 1.696 1.00 42.42 H new ATOM 0 HB VAL A 73 -2.581 -6.368 1.386 1.00 3.54 H new ATOM 0 HG11 VAL A 73 -4.392 -6.102 -0.271 1.00 30.15 H new ATOM 0 HG12 VAL A 73 -4.893 -5.573 1.353 1.00 30.15 H new ATOM 0 HG13 VAL A 73 -4.479 -4.366 0.112 1.00 30.15 H new ATOM 0 HG21 VAL A 73 -2.035 -5.910 -0.985 1.00 51.22 H new ATOM 0 HG22 VAL A 73 -2.001 -4.166 -0.632 1.00 51.22 H new ATOM 0 HG23 VAL A 73 -0.805 -5.250 0.118 1.00 51.22 H new ATOM 1178 N THR A 74 -4.596 -3.881 3.292 1.00 25.10 N ATOM 1179 CA THR A 74 -5.586 -4.019 4.372 1.00 65.30 C ATOM 1180 C THR A 74 -6.952 -4.511 3.857 1.00 44.33 C ATOM 1181 O THR A 74 -7.580 -5.373 4.473 1.00 64.25 O ATOM 1182 CB THR A 74 -5.802 -2.682 5.123 1.00 61.23 C ATOM 1183 OG1 THR A 74 -6.361 -1.697 4.236 1.00 75.10 O ATOM 1184 CG2 THR A 74 -4.492 -2.156 5.708 1.00 2.42 C ATOM 0 H THR A 74 -4.849 -3.197 2.579 1.00 25.10 H new ATOM 0 HA THR A 74 -5.173 -4.763 5.053 1.00 65.30 H new ATOM 0 HB THR A 74 -6.495 -2.871 5.942 1.00 61.23 H new ATOM 0 HG1 THR A 74 -6.494 -0.857 4.723 1.00 75.10 H new ATOM 0 HG21 THR A 74 -4.677 -1.217 6.229 1.00 2.42 H new ATOM 0 HG22 THR A 74 -4.088 -2.886 6.409 1.00 2.42 H new ATOM 0 HG23 THR A 74 -3.775 -1.990 4.904 1.00 2.42 H new ATOM 1192 N SER A 75 -7.415 -3.960 2.737 1.00 50.14 N ATOM 1193 CA SER A 75 -8.741 -4.315 2.191 1.00 60.55 C ATOM 1194 C SER A 75 -8.684 -5.564 1.298 1.00 44.12 C ATOM 1195 O SER A 75 -7.626 -6.172 1.120 1.00 61.42 O ATOM 1196 CB SER A 75 -9.329 -3.146 1.381 1.00 42.30 C ATOM 1197 OG SER A 75 -8.616 -2.940 0.171 1.00 13.44 O ATOM 0 H SER A 75 -6.903 -3.270 2.187 1.00 50.14 H new ATOM 0 HA SER A 75 -9.381 -4.532 3.046 1.00 60.55 H new ATOM 0 HB2 SER A 75 -10.377 -3.348 1.157 1.00 42.30 H new ATOM 0 HB3 SER A 75 -9.301 -2.236 1.981 1.00 42.30 H new ATOM 0 HG SER A 75 -9.105 -2.305 -0.393 1.00 13.44 H new ATOM 1284 N VAL A 82 -11.030 -1.100 -6.279 1.00 25.55 N ATOM 1285 CA VAL A 82 -10.128 -0.269 -5.465 1.00 42.33 C ATOM 1286 C VAL A 82 -9.524 -1.069 -4.295 1.00 50.54 C ATOM 1287 O VAL A 82 -10.198 -1.890 -3.671 1.00 11.52 O ATOM 1288 CB VAL A 82 -10.854 0.996 -4.923 1.00 63.11 C ATOM 1289 CG1 VAL A 82 -12.043 0.621 -4.040 1.00 44.42 C ATOM 1290 CG2 VAL A 82 -9.883 1.905 -4.168 1.00 20.11 C ATOM 0 HA VAL A 82 -9.317 0.050 -6.120 1.00 42.33 H new ATOM 0 HB VAL A 82 -11.238 1.547 -5.782 1.00 63.11 H new ATOM 0 HG11 VAL A 82 -12.528 1.528 -3.678 1.00 44.42 H new ATOM 0 HG12 VAL A 82 -12.756 0.035 -4.620 1.00 44.42 H new ATOM 0 HG13 VAL A 82 -11.695 0.032 -3.191 1.00 44.42 H new ATOM 0 HG21 VAL A 82 -10.416 2.781 -3.800 1.00 20.11 H new ATOM 0 HG22 VAL A 82 -9.455 1.361 -3.326 1.00 20.11 H new ATOM 0 HG23 VAL A 82 -9.085 2.222 -4.839 1.00 20.11 H new ATOM 1300 N ILE A 83 -8.241 -0.832 -4.015 1.00 14.42 N ATOM 1301 CA ILE A 83 -7.532 -1.525 -2.929 1.00 71.11 C ATOM 1302 C ILE A 83 -6.969 -0.517 -1.905 1.00 15.12 C ATOM 1303 O ILE A 83 -6.563 0.590 -2.262 1.00 4.10 O ATOM 1304 CB ILE A 83 -6.371 -2.400 -3.489 1.00 61.51 C ATOM 1305 CG1 ILE A 83 -6.901 -3.381 -4.552 1.00 5.45 C ATOM 1306 CG2 ILE A 83 -5.667 -3.162 -2.363 1.00 72.33 C ATOM 1307 CD1 ILE A 83 -5.817 -4.189 -5.243 1.00 64.54 C ATOM 0 H ILE A 83 -7.666 -0.162 -4.526 1.00 14.42 H new ATOM 0 HA ILE A 83 -8.254 -2.172 -2.430 1.00 71.11 H new ATOM 0 HB ILE A 83 -5.643 -1.737 -3.957 1.00 61.51 H new ATOM 0 HG12 ILE A 83 -7.605 -4.066 -4.080 1.00 5.45 H new ATOM 0 HG13 ILE A 83 -7.457 -2.820 -5.304 1.00 5.45 H new ATOM 0 HG21 ILE A 83 -4.861 -3.765 -2.781 1.00 72.33 H new ATOM 0 HG22 ILE A 83 -5.255 -2.452 -1.646 1.00 72.33 H new ATOM 0 HG23 ILE A 83 -6.383 -3.812 -1.860 1.00 72.33 H new ATOM 0 HD11 ILE A 83 -6.271 -4.855 -5.976 1.00 64.54 H new ATOM 0 HD12 ILE A 83 -5.125 -3.514 -5.746 1.00 64.54 H new ATOM 0 HD13 ILE A 83 -5.276 -4.779 -4.503 1.00 64.54 H new ATOM 1319 N ASN A 84 -6.955 -0.899 -0.628 1.00 44.22 N ATOM 1320 CA ASN A 84 -6.454 -0.026 0.445 1.00 11.42 C ATOM 1321 C ASN A 84 -5.269 -0.674 1.182 1.00 63.22 C ATOM 1322 O ASN A 84 -5.212 -1.899 1.323 1.00 11.35 O ATOM 1323 CB ASN A 84 -7.574 0.276 1.453 1.00 34.33 C ATOM 1324 CG ASN A 84 -8.833 0.849 0.814 1.00 24.33 C ATOM 1325 OD1 ASN A 84 -9.938 0.645 1.306 1.00 74.12 O ATOM 1326 ND2 ASN A 84 -8.688 1.561 -0.286 1.00 1.11 N ATOM 0 H ASN A 84 -7.285 -1.809 -0.306 1.00 44.22 H new ATOM 0 HA ASN A 84 -6.115 0.902 -0.015 1.00 11.42 H new ATOM 0 HB2 ASN A 84 -7.831 -0.641 1.983 1.00 34.33 H new ATOM 0 HB3 ASN A 84 -7.202 0.980 2.197 1.00 34.33 H new ATOM 0 HD21 ASN A 84 -9.506 1.957 -0.749 1.00 1.11 H new ATOM 0 HD22 ASN A 84 -7.758 1.716 -0.674 1.00 1.11 H new ATOM 1333 N GLY A 85 -4.334 0.150 1.657 1.00 23.45 N ATOM 1334 CA GLY A 85 -3.188 -0.358 2.413 1.00 3.15 C ATOM 1335 C GLY A 85 -2.452 0.737 3.186 1.00 51.34 C ATOM 1336 O GLY A 85 -2.799 1.914 3.089 1.00 54.52 O ATOM 0 H GLY A 85 -4.346 1.162 1.534 1.00 23.45 H new ATOM 0 HA2 GLY A 85 -3.530 -1.122 3.112 1.00 3.15 H new ATOM 0 HA3 GLY A 85 -2.492 -0.842 1.727 1.00 3.15 H new ATOM 1340 N VAL A 86 -1.431 0.358 3.958 1.00 3.02 N ATOM 1341 CA VAL A 86 -0.641 1.330 4.737 1.00 14.01 C ATOM 1342 C VAL A 86 0.832 1.389 4.302 1.00 24.23 C ATOM 1343 O VAL A 86 1.428 0.387 3.906 1.00 22.54 O ATOM 1344 CB VAL A 86 -0.707 1.057 6.265 1.00 54.14 C ATOM 1345 CG1 VAL A 86 -1.919 1.750 6.887 1.00 63.24 C ATOM 1346 CG2 VAL A 86 -0.728 -0.445 6.552 1.00 41.12 C ATOM 0 H VAL A 86 -1.128 -0.610 4.064 1.00 3.02 H new ATOM 0 HA VAL A 86 -1.102 2.295 4.528 1.00 14.01 H new ATOM 0 HB VAL A 86 0.191 1.472 6.722 1.00 54.14 H new ATOM 0 HG11 VAL A 86 -1.946 1.545 7.957 1.00 63.24 H new ATOM 0 HG12 VAL A 86 -1.846 2.825 6.725 1.00 63.24 H new ATOM 0 HG13 VAL A 86 -2.831 1.374 6.423 1.00 63.24 H new ATOM 0 HG21 VAL A 86 -0.774 -0.609 7.629 1.00 41.12 H new ATOM 0 HG22 VAL A 86 -1.601 -0.894 6.079 1.00 41.12 H new ATOM 0 HG23 VAL A 86 0.177 -0.904 6.154 1.00 41.12 H new ATOM 1356 N LEU A 87 1.406 2.582 4.403 1.00 4.11 N ATOM 1357 CA LEU A 87 2.784 2.845 3.978 1.00 43.31 C ATOM 1358 C LEU A 87 3.806 2.513 5.080 1.00 71.13 C ATOM 1359 O LEU A 87 3.859 3.175 6.115 1.00 74.13 O ATOM 1360 CB LEU A 87 2.903 4.320 3.588 1.00 23.15 C ATOM 1361 CG LEU A 87 4.310 4.799 3.174 1.00 2.14 C ATOM 1362 CD1 LEU A 87 4.812 4.024 1.953 1.00 0.53 C ATOM 1363 CD2 LEU A 87 4.301 6.301 2.891 1.00 12.52 C ATOM 0 H LEU A 87 0.930 3.400 4.783 1.00 4.11 H new ATOM 0 HA LEU A 87 3.009 2.201 3.128 1.00 43.31 H new ATOM 0 HB2 LEU A 87 2.218 4.513 2.763 1.00 23.15 H new ATOM 0 HB3 LEU A 87 2.568 4.926 4.430 1.00 23.15 H new ATOM 0 HG LEU A 87 4.993 4.607 4.001 1.00 2.14 H new ATOM 0 HD11 LEU A 87 5.806 4.379 1.680 1.00 0.53 H new ATOM 0 HD12 LEU A 87 4.859 2.961 2.191 1.00 0.53 H new ATOM 0 HD13 LEU A 87 4.129 4.179 1.118 1.00 0.53 H new ATOM 0 HD21 LEU A 87 5.301 6.622 2.600 1.00 12.52 H new ATOM 0 HD22 LEU A 87 3.602 6.515 2.083 1.00 12.52 H new ATOM 0 HD23 LEU A 87 3.994 6.838 3.788 1.00 12.52 H new ATOM 1375 N ILE A 88 4.620 1.488 4.847 1.00 21.53 N ATOM 1376 CA ILE A 88 5.671 1.097 5.795 1.00 24.34 C ATOM 1377 C ILE A 88 7.004 0.832 5.070 1.00 12.54 C ATOM 1378 O ILE A 88 7.124 1.052 3.862 1.00 52.44 O ATOM 1379 CB ILE A 88 5.278 -0.168 6.610 1.00 1.05 C ATOM 1380 CG1 ILE A 88 5.146 -1.391 5.686 1.00 14.13 C ATOM 1381 CG2 ILE A 88 3.985 0.070 7.393 1.00 53.22 C ATOM 1382 CD1 ILE A 88 4.738 -2.663 6.404 1.00 31.44 C ATOM 0 H ILE A 88 4.576 0.908 4.009 1.00 21.53 H new ATOM 0 HA ILE A 88 5.791 1.933 6.484 1.00 24.34 H new ATOM 0 HB ILE A 88 6.072 -0.372 7.328 1.00 1.05 H new ATOM 0 HG12 ILE A 88 4.411 -1.171 4.911 1.00 14.13 H new ATOM 0 HG13 ILE A 88 6.099 -1.559 5.183 1.00 14.13 H new ATOM 0 HG21 ILE A 88 3.730 -0.828 7.955 1.00 53.22 H new ATOM 0 HG22 ILE A 88 4.125 0.902 8.083 1.00 53.22 H new ATOM 0 HG23 ILE A 88 3.178 0.306 6.699 1.00 53.22 H new ATOM 0 HD11 ILE A 88 4.666 -3.479 5.685 1.00 31.44 H new ATOM 0 HD12 ILE A 88 5.484 -2.909 7.160 1.00 31.44 H new ATOM 0 HD13 ILE A 88 3.770 -2.516 6.884 1.00 31.44 H new ATOM 1394 N ARG A 89 8.004 0.366 5.815 1.00 2.14 N ATOM 1395 CA ARG A 89 9.309 0.009 5.241 1.00 63.31 C ATOM 1396 C ARG A 89 9.823 -1.315 5.820 1.00 54.13 C ATOM 1397 O ARG A 89 10.494 -1.334 6.854 1.00 14.12 O ATOM 1398 CB ARG A 89 10.347 1.119 5.496 1.00 12.22 C ATOM 1399 CG ARG A 89 10.080 2.428 4.756 1.00 73.30 C ATOM 1400 CD ARG A 89 10.217 2.281 3.239 1.00 13.23 C ATOM 1401 NE ARG A 89 10.083 3.572 2.563 1.00 13.14 N ATOM 1402 CZ ARG A 89 10.148 3.752 1.270 1.00 31.04 C ATOM 1403 NH1 ARG A 89 10.349 2.760 0.463 1.00 50.21 N ATOM 1404 NH2 ARG A 89 10.017 4.943 0.792 1.00 40.12 N ATOM 0 H ARG A 89 7.939 0.225 6.823 1.00 2.14 H new ATOM 0 HA ARG A 89 9.170 -0.106 4.166 1.00 63.31 H new ATOM 0 HB2 ARG A 89 10.384 1.324 6.566 1.00 12.22 H new ATOM 0 HB3 ARG A 89 11.331 0.750 5.208 1.00 12.22 H new ATOM 0 HG2 ARG A 89 9.076 2.779 4.995 1.00 73.30 H new ATOM 0 HG3 ARG A 89 10.776 3.190 5.108 1.00 73.30 H new ATOM 0 HD2 ARG A 89 11.186 1.843 3.001 1.00 13.23 H new ATOM 0 HD3 ARG A 89 9.456 1.594 2.868 1.00 13.23 H new ATOM 0 HE ARG A 89 9.927 4.395 3.146 1.00 13.14 H new ATOM 0 HH11 ARG A 89 10.460 1.816 0.833 1.00 50.21 H new ATOM 0 HH12 ARG A 89 10.396 2.922 -0.543 1.00 50.21 H new ATOM 0 HH21 ARG A 89 9.865 5.731 1.421 1.00 40.12 H new ATOM 0 HH22 ARG A 89 10.066 5.097 -0.215 1.00 40.12 H new