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 Set 1.1: A 74 THR OG1 : rot 180:sc= -0.198 USER MOD Set 1.2: A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 23:sc= 0.0633 USER MOD Single : A 26 ASN : amide:sc= -0.147 K(o=-0.15,f=-2.4!) USER MOD Single : A 32 THR OG1 : rot -170:sc= -0.856 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= 0.907 K(o=0.91,f=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.29 USER MOD Single : A 66 THR OG1 : rot -36:sc= 1.26 USER MOD Single : A 67 ASN : amide:sc= 0.298 K(o=0.3,f=-11!) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 ASN : amide:sc= -0.125 K(o=-0.13,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -2.500 -0.618 -12.446 1.00 20.12 N ATOM 367 CA THR A 23 -2.336 -1.205 -11.104 1.00 3.13 C ATOM 368 C THR A 23 -1.951 -0.135 -10.076 1.00 23.31 C ATOM 369 O THR A 23 -0.848 0.411 -10.115 1.00 54.10 O ATOM 370 CB THR A 23 -1.263 -2.326 -11.096 1.00 60.02 C ATOM 371 OG1 THR A 23 -1.597 -3.339 -12.057 1.00 3.34 O ATOM 372 CG2 THR A 23 -1.138 -2.967 -9.715 1.00 3.20 C ATOM 0 HA THR A 23 -3.299 -1.638 -10.832 1.00 3.13 H new ATOM 0 HB THR A 23 -0.308 -1.869 -11.356 1.00 60.02 H new ATOM 0 HG1 THR A 23 -2.185 -2.958 -12.743 1.00 3.34 H new ATOM 0 HG21 THR A 23 -0.378 -3.748 -9.744 1.00 3.20 H new ATOM 0 HG22 THR A 23 -0.851 -2.209 -8.986 1.00 3.20 H new ATOM 0 HG23 THR A 23 -2.095 -3.402 -9.428 1.00 3.20 H new ATOM 380 N ARG A 24 -2.863 0.137 -9.140 1.00 64.00 N ATOM 381 CA ARG A 24 -2.678 1.199 -8.134 1.00 22.13 C ATOM 382 C ARG A 24 -3.305 0.808 -6.784 1.00 54.24 C ATOM 383 O ARG A 24 -4.080 -0.147 -6.703 1.00 45.13 O ATOM 384 CB ARG A 24 -3.296 2.517 -8.641 1.00 24.53 C ATOM 385 CG ARG A 24 -2.547 3.138 -9.820 1.00 55.00 C ATOM 386 CD ARG A 24 -3.335 4.265 -10.487 1.00 62.43 C ATOM 387 NE ARG A 24 -3.658 5.355 -9.562 1.00 12.04 N ATOM 388 CZ ARG A 24 -3.410 6.617 -9.802 1.00 62.33 C ATOM 389 NH1 ARG A 24 -2.760 6.974 -10.863 1.00 3.44 N ATOM 390 NH2 ARG A 24 -3.792 7.526 -8.966 1.00 25.30 N ATOM 0 H ARG A 24 -3.746 -0.366 -9.053 1.00 64.00 H new ATOM 0 HA ARG A 24 -1.608 1.336 -7.980 1.00 22.13 H new ATOM 0 HB2 ARG A 24 -4.329 2.333 -8.936 1.00 24.53 H new ATOM 0 HB3 ARG A 24 -3.321 3.234 -7.821 1.00 24.53 H new ATOM 0 HG2 ARG A 24 -1.589 3.525 -9.474 1.00 55.00 H new ATOM 0 HG3 ARG A 24 -2.331 2.364 -10.557 1.00 55.00 H new ATOM 0 HD2 ARG A 24 -2.757 4.662 -11.322 1.00 62.43 H new ATOM 0 HD3 ARG A 24 -4.258 3.861 -10.902 1.00 62.43 H new ATOM 0 HE ARG A 24 -4.104 5.115 -8.676 1.00 12.04 H new ATOM 0 HH11 ARG A 24 -2.435 6.268 -11.523 1.00 3.44 H new ATOM 0 HH12 ARG A 24 -2.573 7.961 -11.039 1.00 3.44 H new ATOM 0 HH21 ARG A 24 -4.289 7.260 -8.116 1.00 25.30 H new ATOM 0 HH22 ARG A 24 -3.597 8.509 -9.157 1.00 25.30 H new ATOM 404 N ILE A 25 -2.972 1.558 -5.730 1.00 21.44 N ATOM 405 CA ILE A 25 -3.467 1.263 -4.376 1.00 21.22 C ATOM 406 C ILE A 25 -3.565 2.529 -3.501 1.00 25.31 C ATOM 407 O ILE A 25 -2.637 3.339 -3.447 1.00 34.41 O ATOM 408 CB ILE A 25 -2.559 0.213 -3.675 1.00 41.12 C ATOM 409 CG1 ILE A 25 -3.031 -0.051 -2.232 1.00 24.44 C ATOM 410 CG2 ILE A 25 -1.095 0.657 -3.701 1.00 41.53 C ATOM 411 CD1 ILE A 25 -2.255 -1.145 -1.525 1.00 62.03 C ATOM 0 H ILE A 25 -2.362 2.374 -5.785 1.00 21.44 H new ATOM 0 HA ILE A 25 -4.472 0.857 -4.491 1.00 21.22 H new ATOM 0 HB ILE A 25 -2.638 -0.723 -4.228 1.00 41.12 H new ATOM 0 HG12 ILE A 25 -2.946 0.871 -1.657 1.00 24.44 H new ATOM 0 HG13 ILE A 25 -4.087 -0.320 -2.249 1.00 24.44 H new ATOM 0 HG21 ILE A 25 -0.479 -0.093 -3.205 1.00 41.53 H new ATOM 0 HG22 ILE A 25 -0.767 0.770 -4.734 1.00 41.53 H new ATOM 0 HG23 ILE A 25 -0.995 1.610 -3.182 1.00 41.53 H new ATOM 0 HD11 ILE A 25 -2.645 -1.273 -0.515 1.00 62.03 H new ATOM 0 HD12 ILE A 25 -2.360 -2.080 -2.076 1.00 62.03 H new ATOM 0 HD13 ILE A 25 -1.201 -0.870 -1.475 1.00 62.03 H new ATOM 423 N ASN A 26 -4.708 2.700 -2.835 1.00 2.40 N ATOM 424 CA ASN A 26 -4.894 3.778 -1.856 1.00 71.45 C ATOM 425 C ASN A 26 -4.093 3.493 -0.576 1.00 74.44 C ATOM 426 O ASN A 26 -4.476 2.647 0.237 1.00 15.10 O ATOM 427 CB ASN A 26 -6.381 3.939 -1.509 1.00 31.15 C ATOM 428 CG ASN A 26 -7.220 4.411 -2.685 1.00 34.20 C ATOM 429 OD1 ASN A 26 -6.888 4.174 -3.840 1.00 63.22 O ATOM 430 ND2 ASN A 26 -8.325 5.072 -2.397 1.00 70.15 N ATOM 0 H ASN A 26 -5.526 2.102 -2.956 1.00 2.40 H new ATOM 0 HA ASN A 26 -4.530 4.704 -2.301 1.00 71.45 H new ATOM 0 HB2 ASN A 26 -6.770 2.985 -1.152 1.00 31.15 H new ATOM 0 HB3 ASN A 26 -6.482 4.651 -0.690 1.00 31.15 H new ATOM 0 HD21 ASN A 26 -8.932 5.402 -3.147 1.00 70.15 H new ATOM 0 HD22 ASN A 26 -8.572 5.253 -1.424 1.00 70.15 H new ATOM 437 N VAL A 27 -2.981 4.199 -0.409 1.00 4.24 N ATOM 438 CA VAL A 27 -2.076 3.981 0.724 1.00 2.12 C ATOM 439 C VAL A 27 -2.277 5.034 1.827 1.00 12.41 C ATOM 440 O VAL A 27 -2.280 6.236 1.563 1.00 32.42 O ATOM 441 CB VAL A 27 -0.598 4.014 0.257 1.00 62.34 C ATOM 442 CG1 VAL A 27 0.348 3.671 1.405 1.00 63.33 C ATOM 443 CG2 VAL A 27 -0.389 3.076 -0.931 1.00 21.23 C ATOM 0 H VAL A 27 -2.679 4.935 -1.048 1.00 4.24 H new ATOM 0 HA VAL A 27 -2.312 2.999 1.134 1.00 2.12 H new ATOM 0 HB VAL A 27 -0.366 5.028 -0.068 1.00 62.34 H new ATOM 0 HG11 VAL A 27 1.378 3.702 1.049 1.00 63.33 H new ATOM 0 HG12 VAL A 27 0.221 4.395 2.210 1.00 63.33 H new ATOM 0 HG13 VAL A 27 0.122 2.671 1.776 1.00 63.33 H new ATOM 0 HG21 VAL A 27 0.654 3.113 -1.245 1.00 21.23 H new ATOM 0 HG22 VAL A 27 -0.645 2.057 -0.640 1.00 21.23 H new ATOM 0 HG23 VAL A 27 -1.027 3.388 -1.758 1.00 21.23 H new ATOM 453 N VAL A 28 -2.443 4.571 3.061 1.00 1.22 N ATOM 454 CA VAL A 28 -2.583 5.459 4.217 1.00 75.40 C ATOM 455 C VAL A 28 -1.233 5.666 4.921 1.00 31.22 C ATOM 456 O VAL A 28 -0.630 4.715 5.425 1.00 22.11 O ATOM 457 CB VAL A 28 -3.609 4.901 5.237 1.00 45.41 C ATOM 458 CG1 VAL A 28 -3.789 5.859 6.417 1.00 74.41 C ATOM 459 CG2 VAL A 28 -4.949 4.613 4.559 1.00 24.11 C ATOM 0 H VAL A 28 -2.485 3.578 3.291 1.00 1.22 H new ATOM 0 HA VAL A 28 -2.943 6.417 3.841 1.00 75.40 H new ATOM 0 HB VAL A 28 -3.217 3.961 5.626 1.00 45.41 H new ATOM 0 HG11 VAL A 28 -4.514 5.443 7.116 1.00 74.41 H new ATOM 0 HG12 VAL A 28 -2.834 5.996 6.923 1.00 74.41 H new ATOM 0 HG13 VAL A 28 -4.148 6.822 6.053 1.00 74.41 H new ATOM 0 HG21 VAL A 28 -5.652 4.223 5.294 1.00 24.11 H new ATOM 0 HG22 VAL A 28 -5.345 5.534 4.131 1.00 24.11 H new ATOM 0 HG23 VAL A 28 -4.806 3.877 3.768 1.00 24.11 H new ATOM 469 N ASP A 29 -0.767 6.908 4.943 1.00 54.53 N ATOM 470 CA ASP A 29 0.490 7.263 5.605 1.00 60.12 C ATOM 471 C ASP A 29 0.301 7.289 7.138 1.00 20.23 C ATOM 472 O ASP A 29 -0.446 8.116 7.662 1.00 50.41 O ATOM 473 CB ASP A 29 0.954 8.638 5.089 1.00 74.43 C ATOM 474 CG ASP A 29 2.370 9.024 5.510 1.00 3.12 C ATOM 475 OD1 ASP A 29 2.792 8.663 6.623 1.00 42.31 O ATOM 476 OD2 ASP A 29 3.061 9.717 4.730 1.00 24.12 O ATOM 0 H ASP A 29 -1.244 7.697 4.506 1.00 54.53 H new ATOM 0 HA ASP A 29 1.250 6.516 5.375 1.00 60.12 H new ATOM 0 HB2 ASP A 29 0.898 8.642 4.000 1.00 74.43 H new ATOM 0 HB3 ASP A 29 0.261 9.400 5.447 1.00 74.43 H new ATOM 481 N PRO A 30 0.972 6.386 7.881 1.00 41.31 N ATOM 482 CA PRO A 30 0.856 6.323 9.350 1.00 55.42 C ATOM 483 C PRO A 30 1.646 7.438 10.057 1.00 22.21 C ATOM 484 O PRO A 30 1.381 7.770 11.214 1.00 51.14 O ATOM 485 CB PRO A 30 1.446 4.946 9.671 1.00 61.44 C ATOM 486 CG PRO A 30 2.467 4.733 8.606 1.00 72.04 C ATOM 487 CD PRO A 30 1.895 5.357 7.357 1.00 62.33 C ATOM 0 HA PRO A 30 -0.169 6.461 9.693 1.00 55.42 H new ATOM 0 HB2 PRO A 30 1.895 4.926 10.664 1.00 61.44 H new ATOM 0 HB3 PRO A 30 0.681 4.170 9.651 1.00 61.44 H new ATOM 0 HG2 PRO A 30 3.416 5.197 8.876 1.00 72.04 H new ATOM 0 HG3 PRO A 30 2.662 3.671 8.458 1.00 72.04 H new ATOM 0 HD2 PRO A 30 2.674 5.796 6.734 1.00 62.33 H new ATOM 0 HD3 PRO A 30 1.372 4.623 6.744 1.00 62.33 H new ATOM 495 N GLU A 31 2.605 8.021 9.343 1.00 71.43 N ATOM 496 CA GLU A 31 3.476 9.060 9.900 1.00 24.22 C ATOM 497 C GLU A 31 2.837 10.454 9.793 1.00 54.20 C ATOM 498 O GLU A 31 2.902 11.249 10.735 1.00 62.35 O ATOM 499 CB GLU A 31 4.830 9.053 9.170 1.00 64.43 C ATOM 500 CG GLU A 31 5.577 7.723 9.256 1.00 45.33 C ATOM 501 CD GLU A 31 6.065 7.406 10.660 1.00 34.33 C ATOM 502 OE1 GLU A 31 5.304 6.796 11.444 1.00 14.03 O ATOM 503 OE2 GLU A 31 7.214 7.768 10.993 1.00 34.35 O ATOM 0 H GLU A 31 2.802 7.791 8.369 1.00 71.43 H new ATOM 0 HA GLU A 31 3.624 8.839 10.957 1.00 24.22 H new ATOM 0 HB2 GLU A 31 4.666 9.299 8.121 1.00 64.43 H new ATOM 0 HB3 GLU A 31 5.460 9.839 9.587 1.00 64.43 H new ATOM 0 HG2 GLU A 31 4.921 6.922 8.916 1.00 45.33 H new ATOM 0 HG3 GLU A 31 6.430 7.747 8.578 1.00 45.33 H new ATOM 510 N THR A 32 2.230 10.753 8.642 1.00 23.24 N ATOM 511 CA THR A 32 1.611 12.072 8.406 1.00 23.10 C ATOM 512 C THR A 32 0.076 12.016 8.467 1.00 45.40 C ATOM 513 O THR A 32 -0.585 13.043 8.640 1.00 23.42 O ATOM 514 CB THR A 32 2.030 12.663 7.036 1.00 62.11 C ATOM 515 OG1 THR A 32 1.484 11.877 5.965 1.00 25.14 O ATOM 516 CG2 THR A 32 3.550 12.715 6.908 1.00 65.15 C ATOM 0 H THR A 32 2.151 10.106 7.857 1.00 23.24 H new ATOM 0 HA THR A 32 1.973 12.715 9.208 1.00 23.10 H new ATOM 0 HB THR A 32 1.638 13.678 6.974 1.00 62.11 H new ATOM 0 HG1 THR A 32 1.881 12.162 5.115 1.00 25.14 H new ATOM 0 HG21 THR A 32 3.819 13.133 5.938 1.00 65.15 H new ATOM 0 HG22 THR A 32 3.961 13.341 7.700 1.00 65.15 H new ATOM 0 HG23 THR A 32 3.957 11.708 6.994 1.00 65.15 H new ATOM 524 N GLY A 33 -0.493 10.822 8.314 1.00 2.10 N ATOM 525 CA GLY A 33 -1.946 10.662 8.389 1.00 63.00 C ATOM 526 C GLY A 33 -2.666 10.968 7.073 1.00 12.41 C ATOM 527 O GLY A 33 -3.895 11.072 7.042 1.00 41.45 O ATOM 0 H GLY A 33 0.022 9.959 8.139 1.00 2.10 H new ATOM 0 HA2 GLY A 33 -2.175 9.640 8.690 1.00 63.00 H new ATOM 0 HA3 GLY A 33 -2.336 11.318 9.167 1.00 63.00 H new ATOM 531 N LYS A 34 -1.906 11.105 5.988 1.00 41.42 N ATOM 532 CA LYS A 34 -2.473 11.422 4.669 1.00 73.33 C ATOM 533 C LYS A 34 -2.862 10.150 3.899 1.00 53.44 C ATOM 534 O LYS A 34 -2.418 9.050 4.228 1.00 42.21 O ATOM 535 CB LYS A 34 -1.463 12.220 3.833 1.00 3.54 C ATOM 536 CG LYS A 34 -0.274 11.388 3.362 1.00 32.32 C ATOM 537 CD LYS A 34 0.657 12.172 2.447 1.00 62.24 C ATOM 538 CE LYS A 34 1.734 11.270 1.852 1.00 55.31 C ATOM 539 NZ LYS A 34 2.644 12.013 0.946 1.00 3.11 N ATOM 0 H LYS A 34 -0.891 11.002 5.992 1.00 41.42 H new ATOM 0 HA LYS A 34 -3.371 12.016 4.838 1.00 73.33 H new ATOM 0 HB2 LYS A 34 -1.972 12.638 2.964 1.00 3.54 H new ATOM 0 HB3 LYS A 34 -1.098 13.060 4.423 1.00 3.54 H new ATOM 0 HG2 LYS A 34 0.285 11.035 4.229 1.00 32.32 H new ATOM 0 HG3 LYS A 34 -0.637 10.505 2.836 1.00 32.32 H new ATOM 0 HD2 LYS A 34 0.080 12.632 1.645 1.00 62.24 H new ATOM 0 HD3 LYS A 34 1.125 12.981 3.007 1.00 62.24 H new ATOM 0 HE2 LYS A 34 2.314 10.818 2.657 1.00 55.31 H new ATOM 0 HE3 LYS A 34 1.262 10.455 1.303 1.00 55.31 H new ATOM 0 HZ1 LYS A 34 3.360 11.363 0.564 1.00 3.11 H new ATOM 0 HZ2 LYS A 34 2.096 12.423 0.163 1.00 3.11 H new ATOM 0 HZ3 LYS A 34 3.115 12.775 1.475 1.00 3.11 H new ATOM 553 N VAL A 35 -3.693 10.308 2.873 1.00 22.54 N ATOM 554 CA VAL A 35 -4.011 9.203 1.959 1.00 72.24 C ATOM 555 C VAL A 35 -3.435 9.479 0.561 1.00 31.34 C ATOM 556 O VAL A 35 -3.831 10.435 -0.106 1.00 20.13 O ATOM 557 CB VAL A 35 -5.540 8.962 1.849 1.00 12.32 C ATOM 558 CG1 VAL A 35 -5.845 7.812 0.882 1.00 51.15 C ATOM 559 CG2 VAL A 35 -6.139 8.686 3.229 1.00 52.42 C ATOM 0 H VAL A 35 -4.160 11.187 2.649 1.00 22.54 H new ATOM 0 HA VAL A 35 -3.555 8.304 2.374 1.00 72.24 H new ATOM 0 HB VAL A 35 -6.000 9.866 1.450 1.00 12.32 H new ATOM 0 HG11 VAL A 35 -6.923 7.663 0.822 1.00 51.15 H new ATOM 0 HG12 VAL A 35 -5.457 8.056 -0.107 1.00 51.15 H new ATOM 0 HG13 VAL A 35 -5.372 6.899 1.242 1.00 51.15 H new ATOM 0 HG21 VAL A 35 -7.212 8.519 3.133 1.00 52.42 H new ATOM 0 HG22 VAL A 35 -5.671 7.800 3.658 1.00 52.42 H new ATOM 0 HG23 VAL A 35 -5.962 9.542 3.880 1.00 52.42 H new ATOM 569 N GLU A 36 -2.492 8.646 0.131 1.00 64.34 N ATOM 570 CA GLU A 36 -1.827 8.808 -1.168 1.00 3.40 C ATOM 571 C GLU A 36 -1.920 7.515 -1.995 1.00 24.43 C ATOM 572 O GLU A 36 -1.803 6.419 -1.457 1.00 1.30 O ATOM 573 CB GLU A 36 -0.354 9.197 -0.954 1.00 42.03 C ATOM 574 CG GLU A 36 0.448 9.371 -2.241 1.00 23.12 C ATOM 575 CD GLU A 36 -0.057 10.508 -3.115 1.00 1.44 C ATOM 576 OE1 GLU A 36 0.395 11.658 -2.920 1.00 55.54 O ATOM 577 OE2 GLU A 36 -0.899 10.254 -4.002 1.00 32.51 O ATOM 0 H GLU A 36 -2.165 7.842 0.667 1.00 64.34 H new ATOM 0 HA GLU A 36 -2.331 9.601 -1.720 1.00 3.40 H new ATOM 0 HB2 GLU A 36 -0.316 10.128 -0.388 1.00 42.03 H new ATOM 0 HB3 GLU A 36 0.125 8.433 -0.343 1.00 42.03 H new ATOM 0 HG2 GLU A 36 1.493 9.553 -1.988 1.00 23.12 H new ATOM 0 HG3 GLU A 36 0.415 8.442 -2.810 1.00 23.12 H new ATOM 584 N ILE A 37 -2.123 7.646 -3.304 1.00 2.51 N ATOM 585 CA ILE A 37 -2.286 6.475 -4.179 1.00 3.31 C ATOM 586 C ILE A 37 -0.949 6.052 -4.818 1.00 21.12 C ATOM 587 O ILE A 37 -0.324 6.826 -5.547 1.00 70.31 O ATOM 588 CB ILE A 37 -3.323 6.747 -5.301 1.00 71.52 C ATOM 589 CG1 ILE A 37 -4.654 7.234 -4.697 1.00 12.52 C ATOM 590 CG2 ILE A 37 -3.544 5.486 -6.140 1.00 55.44 C ATOM 591 CD1 ILE A 37 -5.716 7.559 -5.728 1.00 21.34 C ATOM 0 H ILE A 37 -2.179 8.544 -3.785 1.00 2.51 H new ATOM 0 HA ILE A 37 -2.647 5.664 -3.547 1.00 3.31 H new ATOM 0 HB ILE A 37 -2.933 7.530 -5.951 1.00 71.52 H new ATOM 0 HG12 ILE A 37 -5.038 6.467 -4.024 1.00 12.52 H new ATOM 0 HG13 ILE A 37 -4.464 8.122 -4.094 1.00 12.52 H new ATOM 0 HG21 ILE A 37 -4.274 5.693 -6.923 1.00 55.44 H new ATOM 0 HG22 ILE A 37 -2.601 5.181 -6.594 1.00 55.44 H new ATOM 0 HG23 ILE A 37 -3.915 4.684 -5.501 1.00 55.44 H new ATOM 0 HD11 ILE A 37 -6.622 7.894 -5.224 1.00 21.34 H new ATOM 0 HD12 ILE A 37 -5.354 8.348 -6.387 1.00 21.34 H new ATOM 0 HD13 ILE A 37 -5.937 6.668 -6.316 1.00 21.34 H new ATOM 603 N ALA A 38 -0.523 4.818 -4.549 1.00 43.25 N ATOM 604 CA ALA A 38 0.743 4.292 -5.082 1.00 62.44 C ATOM 605 C ALA A 38 0.518 3.250 -6.192 1.00 50.11 C ATOM 606 O ALA A 38 -0.565 2.681 -6.321 1.00 22.15 O ATOM 607 CB ALA A 38 1.562 3.684 -3.950 1.00 52.54 C ATOM 0 H ALA A 38 -1.035 4.158 -3.963 1.00 43.25 H new ATOM 0 HA ALA A 38 1.287 5.125 -5.527 1.00 62.44 H new ATOM 0 HB1 ALA A 38 2.499 3.295 -4.347 1.00 52.54 H new ATOM 0 HB2 ALA A 38 1.774 4.449 -3.203 1.00 52.54 H new ATOM 0 HB3 ALA A 38 0.999 2.873 -3.489 1.00 52.54 H new ATOM 613 N GLU A 39 1.554 3.010 -6.996 1.00 32.22 N ATOM 614 CA GLU A 39 1.508 1.990 -8.056 1.00 5.34 C ATOM 615 C GLU A 39 2.270 0.725 -7.622 1.00 42.54 C ATOM 616 O GLU A 39 3.449 0.796 -7.271 1.00 33.11 O ATOM 617 CB GLU A 39 2.120 2.547 -9.349 1.00 73.10 C ATOM 618 CG GLU A 39 1.518 3.875 -9.797 1.00 73.03 C ATOM 619 CD GLU A 39 2.207 4.442 -11.027 1.00 34.31 C ATOM 620 OE1 GLU A 39 3.449 4.586 -11.002 1.00 23.54 O ATOM 621 OE2 GLU A 39 1.520 4.730 -12.032 1.00 73.44 O ATOM 0 H GLU A 39 2.442 3.509 -6.936 1.00 32.22 H new ATOM 0 HA GLU A 39 0.466 1.726 -8.236 1.00 5.34 H new ATOM 0 HB2 GLU A 39 3.193 2.676 -9.205 1.00 73.10 H new ATOM 0 HB3 GLU A 39 1.991 1.814 -10.145 1.00 73.10 H new ATOM 0 HG2 GLU A 39 0.458 3.736 -10.010 1.00 73.03 H new ATOM 0 HG3 GLU A 39 1.587 4.595 -8.982 1.00 73.03 H new ATOM 628 N ILE A 40 1.603 -0.428 -7.649 1.00 55.54 N ATOM 629 CA ILE A 40 2.207 -1.683 -7.169 1.00 3.03 C ATOM 630 C ILE A 40 3.178 -2.300 -8.198 1.00 73.15 C ATOM 631 O ILE A 40 2.773 -2.747 -9.277 1.00 32.41 O ATOM 632 CB ILE A 40 1.114 -2.722 -6.811 1.00 22.42 C ATOM 633 CG1 ILE A 40 0.166 -2.154 -5.739 1.00 2.42 C ATOM 634 CG2 ILE A 40 1.745 -4.032 -6.334 1.00 65.10 C ATOM 635 CD1 ILE A 40 -0.982 -3.076 -5.372 1.00 64.15 C ATOM 0 H ILE A 40 0.649 -0.525 -7.995 1.00 55.54 H new ATOM 0 HA ILE A 40 2.777 -1.427 -6.276 1.00 3.03 H new ATOM 0 HB ILE A 40 0.534 -2.934 -7.709 1.00 22.42 H new ATOM 0 HG12 ILE A 40 0.742 -1.934 -4.840 1.00 2.42 H new ATOM 0 HG13 ILE A 40 -0.242 -1.208 -6.095 1.00 2.42 H new ATOM 0 HG21 ILE A 40 0.959 -4.746 -6.088 1.00 65.10 H new ATOM 0 HG22 ILE A 40 2.374 -4.442 -7.124 1.00 65.10 H new ATOM 0 HG23 ILE A 40 2.352 -3.842 -5.449 1.00 65.10 H new ATOM 0 HD11 ILE A 40 -1.601 -2.601 -4.611 1.00 64.15 H new ATOM 0 HD12 ILE A 40 -1.585 -3.277 -6.258 1.00 64.15 H new ATOM 0 HD13 ILE A 40 -0.585 -4.014 -4.983 1.00 64.15 H new ATOM 647 N ARG A 41 4.465 -2.311 -7.854 1.00 42.24 N ATOM 648 CA ARG A 41 5.497 -2.946 -8.679 1.00 14.35 C ATOM 649 C ARG A 41 5.586 -4.465 -8.406 1.00 11.32 C ATOM 650 O ARG A 41 5.501 -5.278 -9.325 1.00 65.42 O ATOM 651 CB ARG A 41 6.852 -2.274 -8.426 1.00 22.15 C ATOM 652 CG ARG A 41 6.802 -0.746 -8.482 1.00 64.05 C ATOM 653 CD ARG A 41 8.186 -0.122 -8.327 1.00 50.35 C ATOM 654 NE ARG A 41 9.003 -0.282 -9.532 1.00 74.04 N ATOM 655 CZ ARG A 41 10.079 -1.022 -9.609 1.00 32.15 C ATOM 656 NH1 ARG A 41 10.465 -1.746 -8.607 1.00 44.12 N ATOM 657 NH2 ARG A 41 10.760 -1.055 -10.707 1.00 1.31 N ATOM 0 H ARG A 41 4.823 -1.883 -7.000 1.00 42.24 H new ATOM 0 HA ARG A 41 5.222 -2.817 -9.726 1.00 14.35 H new ATOM 0 HB2 ARG A 41 7.222 -2.581 -7.448 1.00 22.15 H new ATOM 0 HB3 ARG A 41 7.569 -2.632 -9.165 1.00 22.15 H new ATOM 0 HG2 ARG A 41 6.367 -0.432 -9.431 1.00 64.05 H new ATOM 0 HG3 ARG A 41 6.147 -0.376 -7.693 1.00 64.05 H new ATOM 0 HD2 ARG A 41 8.081 0.939 -8.099 1.00 50.35 H new ATOM 0 HD3 ARG A 41 8.697 -0.581 -7.480 1.00 50.35 H new ATOM 0 HE ARG A 41 8.712 0.219 -10.371 1.00 74.04 H new ATOM 0 HH11 ARG A 41 9.927 -1.745 -7.740 1.00 44.12 H new ATOM 0 HH12 ARG A 41 11.307 -2.317 -8.685 1.00 44.12 H new ATOM 0 HH21 ARG A 41 10.458 -0.505 -11.511 1.00 1.31 H new ATOM 0 HH22 ARG A 41 11.599 -1.631 -10.769 1.00 1.31 H new ATOM 671 N ASN A 42 5.755 -4.835 -7.132 1.00 71.44 N ATOM 672 CA ASN A 42 5.808 -6.256 -6.724 1.00 63.34 C ATOM 673 C ASN A 42 4.710 -6.596 -5.708 1.00 64.22 C ATOM 674 O ASN A 42 4.267 -5.738 -4.946 1.00 10.24 O ATOM 675 CB ASN A 42 7.172 -6.615 -6.106 1.00 13.01 C ATOM 676 CG ASN A 42 8.254 -6.882 -7.134 1.00 13.22 C ATOM 677 OD1 ASN A 42 8.369 -7.987 -7.650 1.00 42.23 O ATOM 678 ND2 ASN A 42 9.081 -5.902 -7.407 1.00 32.41 N ATOM 0 H ASN A 42 5.858 -4.175 -6.361 1.00 71.44 H new ATOM 0 HA ASN A 42 5.653 -6.839 -7.632 1.00 63.34 H new ATOM 0 HB2 ASN A 42 7.493 -5.800 -5.457 1.00 13.01 H new ATOM 0 HB3 ASN A 42 7.055 -7.497 -5.477 1.00 13.01 H new ATOM 0 HD21 ASN A 42 9.846 -6.049 -8.065 1.00 32.41 H new ATOM 0 HD22 ASN A 42 8.959 -4.993 -6.961 1.00 32.41 H new ATOM 685 N VAL A 43 4.296 -7.865 -5.692 1.00 10.55 N ATOM 686 CA VAL A 43 3.336 -8.368 -4.701 1.00 64.23 C ATOM 687 C VAL A 43 3.920 -9.569 -3.926 1.00 10.32 C ATOM 688 O VAL A 43 3.672 -10.731 -4.261 1.00 44.25 O ATOM 689 CB VAL A 43 1.978 -8.749 -5.362 1.00 33.54 C ATOM 690 CG1 VAL A 43 2.180 -9.708 -6.536 1.00 13.32 C ATOM 691 CG2 VAL A 43 1.008 -9.335 -4.333 1.00 54.31 C ATOM 0 H VAL A 43 4.612 -8.569 -6.359 1.00 10.55 H new ATOM 0 HA VAL A 43 3.146 -7.562 -3.993 1.00 64.23 H new ATOM 0 HB VAL A 43 1.535 -7.834 -5.755 1.00 33.54 H new ATOM 0 HG11 VAL A 43 1.213 -9.954 -6.975 1.00 13.32 H new ATOM 0 HG12 VAL A 43 2.810 -9.234 -7.289 1.00 13.32 H new ATOM 0 HG13 VAL A 43 2.661 -10.620 -6.182 1.00 13.32 H new ATOM 0 HG21 VAL A 43 0.069 -9.592 -4.823 1.00 54.31 H new ATOM 0 HG22 VAL A 43 1.444 -10.231 -3.892 1.00 54.31 H new ATOM 0 HG23 VAL A 43 0.820 -8.600 -3.550 1.00 54.31 H new ATOM 933 N ILE A 58 -2.906 -10.535 -3.890 1.00 63.23 N ATOM 934 CA ILE A 58 -2.879 -9.439 -2.919 1.00 13.45 C ATOM 935 C ILE A 58 -3.880 -9.712 -1.780 1.00 22.02 C ATOM 936 O ILE A 58 -5.059 -9.386 -1.884 1.00 21.43 O ATOM 937 CB ILE A 58 -3.213 -8.083 -3.601 1.00 50.21 C ATOM 938 CG1 ILE A 58 -2.261 -7.826 -4.784 1.00 14.20 C ATOM 939 CG2 ILE A 58 -3.142 -6.934 -2.598 1.00 5.01 C ATOM 940 CD1 ILE A 58 -2.568 -6.560 -5.562 1.00 74.24 C ATOM 0 HA ILE A 58 -1.872 -9.378 -2.506 1.00 13.45 H new ATOM 0 HB ILE A 58 -4.233 -8.137 -3.981 1.00 50.21 H new ATOM 0 HG12 ILE A 58 -1.239 -7.770 -4.409 1.00 14.20 H new ATOM 0 HG13 ILE A 58 -2.305 -8.677 -5.464 1.00 14.20 H new ATOM 0 HG21 ILE A 58 -3.380 -5.997 -3.101 1.00 5.01 H new ATOM 0 HG22 ILE A 58 -3.859 -7.107 -1.795 1.00 5.01 H new ATOM 0 HG23 ILE A 58 -2.137 -6.877 -2.181 1.00 5.01 H new ATOM 0 HD11 ILE A 58 -1.853 -6.452 -6.378 1.00 74.24 H new ATOM 0 HD12 ILE A 58 -3.577 -6.619 -5.970 1.00 74.24 H new ATOM 0 HD13 ILE A 58 -2.495 -5.698 -4.898 1.00 74.24 H new ATOM 952 N THR A 59 -3.411 -10.352 -0.711 1.00 10.13 N ATOM 953 CA THR A 59 -4.292 -10.743 0.399 1.00 53.22 C ATOM 954 C THR A 59 -4.091 -9.874 1.648 1.00 44.44 C ATOM 955 O THR A 59 -3.083 -9.179 1.791 1.00 20.45 O ATOM 956 CB THR A 59 -4.096 -12.230 0.792 1.00 33.41 C ATOM 957 OG1 THR A 59 -5.018 -12.595 1.834 1.00 14.53 O ATOM 958 CG2 THR A 59 -2.665 -12.498 1.253 1.00 34.42 C ATOM 0 H THR A 59 -2.433 -10.612 -0.585 1.00 10.13 H new ATOM 0 HA THR A 59 -5.306 -10.593 0.029 1.00 53.22 H new ATOM 0 HB THR A 59 -4.290 -12.836 -0.093 1.00 33.41 H new ATOM 0 HG1 THR A 59 -4.886 -13.536 2.073 1.00 14.53 H new ATOM 0 HG21 THR A 59 -2.560 -13.549 1.521 1.00 34.42 H new ATOM 0 HG22 THR A 59 -1.972 -12.259 0.446 1.00 34.42 H new ATOM 0 HG23 THR A 59 -2.440 -11.878 2.121 1.00 34.42 H new ATOM 966 N ARG A 60 -5.064 -9.942 2.553 1.00 74.24 N ATOM 967 CA ARG A 60 -5.036 -9.196 3.815 1.00 4.44 C ATOM 968 C ARG A 60 -3.778 -9.518 4.643 1.00 53.42 C ATOM 969 O ARG A 60 -3.580 -10.658 5.079 1.00 54.32 O ATOM 970 CB ARG A 60 -6.295 -9.544 4.619 1.00 33.33 C ATOM 971 CG ARG A 60 -6.425 -8.820 5.953 1.00 71.43 C ATOM 972 CD ARG A 60 -7.600 -9.364 6.762 1.00 3.22 C ATOM 973 NE ARG A 60 -7.417 -10.778 7.111 1.00 22.01 N ATOM 974 CZ ARG A 60 -8.196 -11.751 6.707 1.00 45.02 C ATOM 975 NH1 ARG A 60 -9.168 -11.527 5.882 1.00 65.22 N ATOM 976 NH2 ARG A 60 -7.979 -12.959 7.107 1.00 31.52 N ATOM 0 H ARG A 60 -5.898 -10.517 2.434 1.00 74.24 H new ATOM 0 HA ARG A 60 -5.010 -8.130 3.588 1.00 4.44 H new ATOM 0 HB2 ARG A 60 -7.171 -9.316 4.012 1.00 33.33 H new ATOM 0 HB3 ARG A 60 -6.306 -10.618 4.803 1.00 33.33 H new ATOM 0 HG2 ARG A 60 -5.503 -8.934 6.523 1.00 71.43 H new ATOM 0 HG3 ARG A 60 -6.562 -7.753 5.779 1.00 71.43 H new ATOM 0 HD2 ARG A 60 -7.716 -8.777 7.673 1.00 3.22 H new ATOM 0 HD3 ARG A 60 -8.520 -9.248 6.189 1.00 3.22 H new ATOM 0 HE ARG A 60 -6.628 -11.020 7.710 1.00 22.01 H new ATOM 0 HH11 ARG A 60 -9.336 -10.582 5.537 1.00 65.22 H new ATOM 0 HH12 ARG A 60 -9.765 -12.295 5.577 1.00 65.22 H new ATOM 0 HH21 ARG A 60 -7.201 -13.156 7.737 1.00 31.52 H new ATOM 0 HH22 ARG A 60 -8.585 -13.717 6.793 1.00 31.52 H new ATOM 990 N GLY A 61 -2.938 -8.508 4.860 1.00 2.11 N ATOM 991 CA GLY A 61 -1.727 -8.690 5.656 1.00 33.35 C ATOM 992 C GLY A 61 -0.451 -8.791 4.821 1.00 51.43 C ATOM 993 O GLY A 61 0.652 -8.720 5.366 1.00 31.33 O ATOM 0 H GLY A 61 -3.072 -7.563 4.499 1.00 2.11 H new ATOM 0 HA2 GLY A 61 -1.631 -7.855 6.351 1.00 33.35 H new ATOM 0 HA3 GLY A 61 -1.830 -9.594 6.256 1.00 33.35 H new ATOM 997 N ALA A 62 -0.592 -8.961 3.506 1.00 11.32 N ATOM 998 CA ALA A 62 0.571 -9.048 2.611 1.00 3.42 C ATOM 999 C ALA A 62 1.225 -7.674 2.404 1.00 1.25 C ATOM 1000 O ALA A 62 0.600 -6.638 2.635 1.00 32.24 O ATOM 1001 CB ALA A 62 0.159 -9.647 1.269 1.00 3.51 C ATOM 0 H ALA A 62 -1.493 -9.041 3.035 1.00 11.32 H new ATOM 0 HA ALA A 62 1.308 -9.699 3.081 1.00 3.42 H new ATOM 0 HB1 ALA A 62 1.029 -9.706 0.615 1.00 3.51 H new ATOM 0 HB2 ALA A 62 -0.246 -10.647 1.426 1.00 3.51 H new ATOM 0 HB3 ALA A 62 -0.600 -9.016 0.807 1.00 3.51 H new ATOM 1007 N VAL A 63 2.485 -7.664 1.978 1.00 31.01 N ATOM 1008 CA VAL A 63 3.206 -6.410 1.728 1.00 14.44 C ATOM 1009 C VAL A 63 3.622 -6.292 0.254 1.00 61.31 C ATOM 1010 O VAL A 63 4.292 -7.169 -0.290 1.00 4.23 O ATOM 1011 CB VAL A 63 4.462 -6.280 2.630 1.00 31.25 C ATOM 1012 CG1 VAL A 63 5.199 -4.970 2.353 1.00 25.12 C ATOM 1013 CG2 VAL A 63 4.079 -6.378 4.106 1.00 43.24 C ATOM 0 H VAL A 63 3.031 -8.506 1.798 1.00 31.01 H new ATOM 0 HA VAL A 63 2.518 -5.600 1.971 1.00 14.44 H new ATOM 0 HB VAL A 63 5.134 -7.105 2.393 1.00 31.25 H new ATOM 0 HG11 VAL A 63 6.075 -4.902 2.997 1.00 25.12 H new ATOM 0 HG12 VAL A 63 5.513 -4.943 1.310 1.00 25.12 H new ATOM 0 HG13 VAL A 63 4.535 -4.129 2.554 1.00 25.12 H new ATOM 0 HG21 VAL A 63 4.974 -6.284 4.721 1.00 43.24 H new ATOM 0 HG22 VAL A 63 3.382 -5.578 4.355 1.00 43.24 H new ATOM 0 HG23 VAL A 63 3.607 -7.342 4.296 1.00 43.24 H new ATOM 1023 N VAL A 64 3.215 -5.201 -0.389 1.00 10.12 N ATOM 1024 CA VAL A 64 3.533 -4.972 -1.802 1.00 62.04 C ATOM 1025 C VAL A 64 4.580 -3.857 -1.978 1.00 11.24 C ATOM 1026 O VAL A 64 4.642 -2.915 -1.185 1.00 54.33 O ATOM 1027 CB VAL A 64 2.256 -4.613 -2.611 1.00 3.04 C ATOM 1028 CG1 VAL A 64 1.249 -5.765 -2.576 1.00 45.04 C ATOM 1029 CG2 VAL A 64 1.622 -3.322 -2.089 1.00 52.54 C ATOM 0 H VAL A 64 2.664 -4.459 0.043 1.00 10.12 H new ATOM 0 HA VAL A 64 3.951 -5.903 -2.185 1.00 62.04 H new ATOM 0 HB VAL A 64 2.549 -4.449 -3.648 1.00 3.04 H new ATOM 0 HG11 VAL A 64 0.363 -5.491 -3.149 1.00 45.04 H new ATOM 0 HG12 VAL A 64 1.701 -6.657 -3.011 1.00 45.04 H new ATOM 0 HG13 VAL A 64 0.965 -5.969 -1.544 1.00 45.04 H new ATOM 0 HG21 VAL A 64 0.730 -3.093 -2.672 1.00 52.54 H new ATOM 0 HG22 VAL A 64 1.348 -3.449 -1.042 1.00 52.54 H new ATOM 0 HG23 VAL A 64 2.336 -2.503 -2.181 1.00 52.54 H new ATOM 1039 N GLU A 65 5.415 -3.985 -3.008 1.00 1.21 N ATOM 1040 CA GLU A 65 6.380 -2.936 -3.356 1.00 71.34 C ATOM 1041 C GLU A 65 5.735 -1.919 -4.301 1.00 70.33 C ATOM 1042 O GLU A 65 5.193 -2.292 -5.339 1.00 44.41 O ATOM 1043 CB GLU A 65 7.622 -3.542 -4.032 1.00 72.51 C ATOM 1044 CG GLU A 65 8.657 -2.502 -4.469 1.00 72.52 C ATOM 1045 CD GLU A 65 9.697 -3.060 -5.430 1.00 34.45 C ATOM 1046 OE1 GLU A 65 9.381 -3.195 -6.632 1.00 63.43 O ATOM 1047 OE2 GLU A 65 10.830 -3.356 -5.001 1.00 70.30 O ATOM 0 H GLU A 65 5.445 -4.803 -3.617 1.00 1.21 H new ATOM 0 HA GLU A 65 6.685 -2.437 -2.436 1.00 71.34 H new ATOM 0 HB2 GLU A 65 8.093 -4.243 -3.343 1.00 72.51 H new ATOM 0 HB3 GLU A 65 7.306 -4.115 -4.904 1.00 72.51 H new ATOM 0 HG2 GLU A 65 8.144 -1.666 -4.944 1.00 72.52 H new ATOM 0 HG3 GLU A 65 9.161 -2.107 -3.587 1.00 72.52 H new ATOM 1054 N THR A 66 5.797 -0.641 -3.948 1.00 35.34 N ATOM 1055 CA THR A 66 5.204 0.425 -4.770 1.00 74.01 C ATOM 1056 C THR A 66 6.206 1.553 -5.029 1.00 33.43 C ATOM 1057 O THR A 66 7.319 1.546 -4.502 1.00 35.30 O ATOM 1058 CB THR A 66 3.953 1.046 -4.100 1.00 33.31 C ATOM 1059 OG1 THR A 66 4.336 1.791 -2.935 1.00 11.22 O ATOM 1060 CG2 THR A 66 2.937 -0.023 -3.710 1.00 52.22 C ATOM 0 H THR A 66 6.252 -0.310 -3.097 1.00 35.34 H new ATOM 0 HA THR A 66 4.918 -0.047 -5.710 1.00 74.01 H new ATOM 0 HB THR A 66 3.486 1.712 -4.826 1.00 33.31 H new ATOM 0 HG1 THR A 66 5.081 1.338 -2.487 1.00 11.22 H new ATOM 0 HG21 THR A 66 2.073 0.449 -3.243 1.00 52.22 H new ATOM 0 HG22 THR A 66 2.618 -0.564 -4.601 1.00 52.22 H new ATOM 0 HG23 THR A 66 3.394 -0.720 -3.007 1.00 52.22 H new ATOM 1068 N ASN A 67 5.799 2.534 -5.834 1.00 2.44 N ATOM 1069 CA ASN A 67 6.633 3.711 -6.107 1.00 12.31 C ATOM 1070 C ASN A 67 6.912 4.516 -4.825 1.00 71.45 C ATOM 1071 O ASN A 67 7.868 5.289 -4.763 1.00 22.44 O ATOM 1072 CB ASN A 67 5.966 4.612 -7.157 1.00 41.24 C ATOM 1073 CG ASN A 67 4.583 5.093 -6.737 1.00 64.13 C ATOM 1074 OD1 ASN A 67 3.863 4.401 -6.026 1.00 15.55 O ATOM 1075 ND2 ASN A 67 4.202 6.279 -7.170 1.00 45.54 N ATOM 0 H ASN A 67 4.897 2.540 -6.310 1.00 2.44 H new ATOM 0 HA ASN A 67 7.586 3.354 -6.496 1.00 12.31 H new ATOM 0 HB2 ASN A 67 6.604 5.476 -7.344 1.00 41.24 H new ATOM 0 HB3 ASN A 67 5.885 4.066 -8.097 1.00 41.24 H new ATOM 0 HD21 ASN A 67 3.285 6.645 -6.914 1.00 45.54 H new ATOM 0 HD22 ASN A 67 4.825 6.831 -7.760 1.00 45.54 H new ATOM 1082 N LEU A 68 6.074 4.328 -3.806 1.00 13.41 N ATOM 1083 CA LEU A 68 6.225 5.030 -2.524 1.00 42.30 C ATOM 1084 C LEU A 68 6.870 4.130 -1.455 1.00 33.23 C ATOM 1085 O LEU A 68 6.932 4.496 -0.279 1.00 2.43 O ATOM 1086 CB LEU A 68 4.854 5.514 -2.028 1.00 52.21 C ATOM 1087 CG LEU A 68 4.069 6.398 -3.012 1.00 4.52 C ATOM 1088 CD1 LEU A 68 2.722 6.796 -2.417 1.00 64.43 C ATOM 1089 CD2 LEU A 68 4.874 7.639 -3.399 1.00 12.31 C ATOM 0 H LEU A 68 5.277 3.692 -3.841 1.00 13.41 H new ATOM 0 HA LEU A 68 6.883 5.883 -2.690 1.00 42.30 H new ATOM 0 HB2 LEU A 68 4.246 4.642 -1.785 1.00 52.21 H new ATOM 0 HB3 LEU A 68 4.998 6.070 -1.102 1.00 52.21 H new ATOM 0 HG LEU A 68 3.890 5.818 -3.917 1.00 4.52 H new ATOM 0 HD11 LEU A 68 2.181 7.421 -3.127 1.00 64.43 H new ATOM 0 HD12 LEU A 68 2.139 5.900 -2.205 1.00 64.43 H new ATOM 0 HD13 LEU A 68 2.882 7.352 -1.493 1.00 64.43 H new ATOM 0 HD21 LEU A 68 4.295 8.246 -4.095 1.00 12.31 H new ATOM 0 HD22 LEU A 68 5.094 8.223 -2.505 1.00 12.31 H new ATOM 0 HD23 LEU A 68 5.807 7.334 -3.873 1.00 12.31 H new ATOM 1101 N GLY A 69 7.349 2.957 -1.867 1.00 54.13 N ATOM 1102 CA GLY A 69 7.956 2.013 -0.930 1.00 41.54 C ATOM 1103 C GLY A 69 7.060 0.813 -0.631 1.00 43.20 C ATOM 1104 O GLY A 69 6.212 0.446 -1.443 1.00 5.03 O ATOM 0 H GLY A 69 7.329 2.639 -2.836 1.00 54.13 H new ATOM 0 HA2 GLY A 69 8.902 1.660 -1.340 1.00 41.54 H new ATOM 0 HA3 GLY A 69 8.185 2.530 0.002 1.00 41.54 H new ATOM 1108 N ASN A 70 7.246 0.192 0.532 1.00 4.41 N ATOM 1109 CA ASN A 70 6.444 -0.978 0.915 1.00 5.34 C ATOM 1110 C ASN A 70 5.071 -0.565 1.470 1.00 34.44 C ATOM 1111 O ASN A 70 4.959 0.384 2.242 1.00 52.25 O ATOM 1112 CB ASN A 70 7.186 -1.828 1.951 1.00 42.33 C ATOM 1113 CG ASN A 70 8.542 -2.300 1.458 1.00 15.05 C ATOM 1114 OD1 ASN A 70 9.558 -1.659 1.700 1.00 60.25 O ATOM 1115 ND2 ASN A 70 8.571 -3.419 0.763 1.00 53.54 N ATOM 0 H ASN A 70 7.940 0.474 1.225 1.00 4.41 H new ATOM 0 HA ASN A 70 6.285 -1.570 0.014 1.00 5.34 H new ATOM 0 HB2 ASN A 70 7.318 -1.248 2.864 1.00 42.33 H new ATOM 0 HB3 ASN A 70 6.576 -2.694 2.209 1.00 42.33 H new ATOM 0 HD21 ASN A 70 9.458 -3.776 0.408 1.00 53.54 H new ATOM 0 HD22 ASN A 70 7.706 -3.928 0.580 1.00 53.54 H new ATOM 1122 N VAL A 71 4.029 -1.286 1.064 1.00 42.15 N ATOM 1123 CA VAL A 71 2.668 -1.020 1.538 1.00 75.33 C ATOM 1124 C VAL A 71 2.024 -2.292 2.115 1.00 71.51 C ATOM 1125 O VAL A 71 2.048 -3.351 1.488 1.00 61.52 O ATOM 1126 CB VAL A 71 1.776 -0.464 0.398 1.00 41.23 C ATOM 1127 CG1 VAL A 71 0.358 -0.197 0.897 1.00 42.03 C ATOM 1128 CG2 VAL A 71 2.389 0.801 -0.202 1.00 14.43 C ATOM 0 H VAL A 71 4.099 -2.062 0.406 1.00 42.15 H new ATOM 0 HA VAL A 71 2.743 -0.271 2.326 1.00 75.33 H new ATOM 0 HB VAL A 71 1.720 -1.219 -0.387 1.00 41.23 H new ATOM 0 HG11 VAL A 71 -0.248 0.192 0.079 1.00 42.03 H new ATOM 0 HG12 VAL A 71 -0.080 -1.126 1.263 1.00 42.03 H new ATOM 0 HG13 VAL A 71 0.388 0.533 1.706 1.00 42.03 H new ATOM 0 HG21 VAL A 71 1.746 1.174 -1.000 1.00 14.43 H new ATOM 0 HG22 VAL A 71 2.484 1.562 0.573 1.00 14.43 H new ATOM 0 HG23 VAL A 71 3.374 0.571 -0.607 1.00 14.43 H new ATOM 1138 N ARG A 72 1.452 -2.180 3.315 1.00 21.32 N ATOM 1139 CA ARG A 72 0.799 -3.315 3.978 1.00 73.34 C ATOM 1140 C ARG A 72 -0.698 -3.366 3.623 1.00 34.32 C ATOM 1141 O ARG A 72 -1.462 -2.474 3.991 1.00 72.32 O ATOM 1142 CB ARG A 72 0.994 -3.201 5.497 1.00 41.52 C ATOM 1143 CG ARG A 72 0.580 -4.444 6.281 1.00 43.43 C ATOM 1144 CD ARG A 72 0.839 -4.272 7.777 1.00 20.34 C ATOM 1145 NE ARG A 72 2.251 -4.011 8.064 1.00 54.00 N ATOM 1146 CZ ARG A 72 2.687 -3.045 8.829 1.00 32.34 C ATOM 1147 NH1 ARG A 72 1.861 -2.211 9.389 1.00 2.35 N ATOM 1148 NH2 ARG A 72 3.957 -2.915 9.030 1.00 32.32 N ATOM 0 H ARG A 72 1.427 -1.312 3.851 1.00 21.32 H new ATOM 0 HA ARG A 72 1.255 -4.242 3.629 1.00 73.34 H new ATOM 0 HB2 ARG A 72 2.044 -2.990 5.701 1.00 41.52 H new ATOM 0 HB3 ARG A 72 0.421 -2.349 5.862 1.00 41.52 H new ATOM 0 HG2 ARG A 72 -0.478 -4.645 6.114 1.00 43.43 H new ATOM 0 HG3 ARG A 72 1.131 -5.309 5.912 1.00 43.43 H new ATOM 0 HD2 ARG A 72 0.234 -3.449 8.157 1.00 20.34 H new ATOM 0 HD3 ARG A 72 0.522 -5.171 8.305 1.00 20.34 H new ATOM 0 HE ARG A 72 2.943 -4.626 7.637 1.00 54.00 H new ATOM 0 HH11 ARG A 72 0.857 -2.306 9.234 1.00 2.35 H new ATOM 0 HH12 ARG A 72 2.217 -1.462 9.983 1.00 2.35 H new ATOM 0 HH21 ARG A 72 4.612 -3.564 8.593 1.00 32.32 H new ATOM 0 HH22 ARG A 72 4.305 -2.164 9.626 1.00 32.32 H new ATOM 1162 N VAL A 73 -1.102 -4.412 2.909 1.00 31.35 N ATOM 1163 CA VAL A 73 -2.472 -4.531 2.384 1.00 74.45 C ATOM 1164 C VAL A 73 -3.528 -4.686 3.497 1.00 1.22 C ATOM 1165 O VAL A 73 -3.388 -5.514 4.402 1.00 13.41 O ATOM 1166 CB VAL A 73 -2.585 -5.727 1.408 1.00 30.21 C ATOM 1167 CG1 VAL A 73 -3.994 -5.823 0.816 1.00 11.15 C ATOM 1168 CG2 VAL A 73 -1.535 -5.615 0.304 1.00 35.11 C ATOM 0 H VAL A 73 -0.499 -5.200 2.675 1.00 31.35 H new ATOM 0 HA VAL A 73 -2.675 -3.599 1.857 1.00 74.45 H new ATOM 0 HB VAL A 73 -2.398 -6.643 1.968 1.00 30.21 H new ATOM 0 HG11 VAL A 73 -4.045 -6.672 0.134 1.00 11.15 H new ATOM 0 HG12 VAL A 73 -4.718 -5.959 1.620 1.00 11.15 H new ATOM 0 HG13 VAL A 73 -4.223 -4.907 0.272 1.00 11.15 H new ATOM 0 HG21 VAL A 73 -1.628 -6.464 -0.374 1.00 35.11 H new ATOM 0 HG22 VAL A 73 -1.688 -4.689 -0.251 1.00 35.11 H new ATOM 0 HG23 VAL A 73 -0.539 -5.612 0.748 1.00 35.11 H new ATOM 1178 N THR A 74 -4.591 -3.886 3.408 1.00 51.54 N ATOM 1179 CA THR A 74 -5.699 -3.936 4.375 1.00 4.12 C ATOM 1180 C THR A 74 -6.970 -4.534 3.750 1.00 41.44 C ATOM 1181 O THR A 74 -7.471 -5.565 4.201 1.00 50.54 O ATOM 1182 CB THR A 74 -6.037 -2.530 4.929 1.00 21.31 C ATOM 1183 OG1 THR A 74 -6.455 -1.664 3.861 1.00 24.20 O ATOM 1184 CG2 THR A 74 -4.838 -1.916 5.648 1.00 3.44 C ATOM 0 H THR A 74 -4.712 -3.190 2.673 1.00 51.54 H new ATOM 0 HA THR A 74 -5.362 -4.575 5.191 1.00 4.12 H new ATOM 0 HB THR A 74 -6.849 -2.640 5.647 1.00 21.31 H new ATOM 0 HG1 THR A 74 -6.668 -0.778 4.222 1.00 24.20 H new ATOM 0 HG21 THR A 74 -5.106 -0.929 6.026 1.00 3.44 H new ATOM 0 HG22 THR A 74 -4.546 -2.556 6.480 1.00 3.44 H new ATOM 0 HG23 THR A 74 -4.004 -1.824 4.952 1.00 3.44 H new ATOM 1192 N SER A 75 -7.490 -3.877 2.713 1.00 2.11 N ATOM 1193 CA SER A 75 -8.726 -4.321 2.042 1.00 30.22 C ATOM 1194 C SER A 75 -8.438 -5.264 0.863 1.00 44.51 C ATOM 1195 O SER A 75 -7.332 -5.290 0.325 1.00 34.11 O ATOM 1196 CB SER A 75 -9.529 -3.111 1.543 1.00 73.13 C ATOM 1197 OG SER A 75 -9.937 -2.278 2.621 1.00 23.01 O ATOM 0 H SER A 75 -7.078 -3.033 2.314 1.00 2.11 H new ATOM 0 HA SER A 75 -9.308 -4.872 2.780 1.00 30.22 H new ATOM 0 HB2 SER A 75 -8.923 -2.534 0.844 1.00 73.13 H new ATOM 0 HB3 SER A 75 -10.406 -3.455 0.995 1.00 73.13 H new ATOM 0 HG SER A 75 -10.444 -1.516 2.272 1.00 23.01 H new ATOM 1284 N VAL A 82 -10.816 -0.688 -6.477 1.00 3.23 N ATOM 1285 CA VAL A 82 -9.827 -0.006 -5.636 1.00 63.44 C ATOM 1286 C VAL A 82 -9.139 -0.982 -4.660 1.00 44.41 C ATOM 1287 O VAL A 82 -9.714 -2.000 -4.267 1.00 35.12 O ATOM 1288 CB VAL A 82 -10.481 1.158 -4.840 1.00 23.35 C ATOM 1289 CG1 VAL A 82 -11.549 0.641 -3.881 1.00 14.15 C ATOM 1290 CG2 VAL A 82 -9.430 1.975 -4.091 1.00 3.13 C ATOM 0 HA VAL A 82 -9.068 0.402 -6.304 1.00 63.44 H new ATOM 0 HB VAL A 82 -10.967 1.815 -5.561 1.00 23.35 H new ATOM 0 HG11 VAL A 82 -11.988 1.479 -3.339 1.00 14.15 H new ATOM 0 HG12 VAL A 82 -12.327 0.127 -4.446 1.00 14.15 H new ATOM 0 HG13 VAL A 82 -11.097 -0.053 -3.172 1.00 14.15 H new ATOM 0 HG21 VAL A 82 -9.918 2.782 -3.544 1.00 3.13 H new ATOM 0 HG22 VAL A 82 -8.899 1.330 -3.390 1.00 3.13 H new ATOM 0 HG23 VAL A 82 -8.721 2.397 -4.804 1.00 3.13 H new ATOM 1300 N ILE A 83 -7.889 -0.678 -4.308 1.00 24.44 N ATOM 1301 CA ILE A 83 -7.129 -1.456 -3.320 1.00 2.54 C ATOM 1302 C ILE A 83 -6.665 -0.534 -2.181 1.00 45.23 C ATOM 1303 O ILE A 83 -6.397 0.642 -2.410 1.00 45.21 O ATOM 1304 CB ILE A 83 -5.892 -2.140 -3.964 1.00 71.03 C ATOM 1305 CG1 ILE A 83 -6.298 -2.899 -5.240 1.00 75.25 C ATOM 1306 CG2 ILE A 83 -5.217 -3.090 -2.969 1.00 0.10 C ATOM 1307 CD1 ILE A 83 -5.136 -3.552 -5.962 1.00 25.31 C ATOM 0 H ILE A 83 -7.373 0.112 -4.697 1.00 24.44 H new ATOM 0 HA ILE A 83 -7.785 -2.234 -2.929 1.00 2.54 H new ATOM 0 HB ILE A 83 -5.177 -1.363 -4.235 1.00 71.03 H new ATOM 0 HG12 ILE A 83 -7.028 -3.665 -4.978 1.00 75.25 H new ATOM 0 HG13 ILE A 83 -6.793 -2.207 -5.921 1.00 75.25 H new ATOM 0 HG21 ILE A 83 -4.353 -3.558 -3.441 1.00 0.10 H new ATOM 0 HG22 ILE A 83 -4.892 -2.529 -2.093 1.00 0.10 H new ATOM 0 HG23 ILE A 83 -5.925 -3.860 -2.664 1.00 0.10 H new ATOM 0 HD11 ILE A 83 -5.502 -4.067 -6.850 1.00 25.31 H new ATOM 0 HD12 ILE A 83 -4.415 -2.789 -6.256 1.00 25.31 H new ATOM 0 HD13 ILE A 83 -4.653 -4.270 -5.299 1.00 25.31 H new ATOM 1319 N ASN A 84 -6.572 -1.052 -0.956 1.00 65.15 N ATOM 1320 CA ASN A 84 -6.195 -0.218 0.199 1.00 10.13 C ATOM 1321 C ASN A 84 -5.039 -0.829 1.006 1.00 35.31 C ATOM 1322 O ASN A 84 -4.933 -2.051 1.132 1.00 75.33 O ATOM 1323 CB ASN A 84 -7.404 -0.012 1.113 1.00 21.31 C ATOM 1324 CG ASN A 84 -8.588 0.579 0.370 1.00 44.12 C ATOM 1325 OD1 ASN A 84 -9.442 -0.141 -0.134 1.00 45.24 O ATOM 1326 ND2 ASN A 84 -8.644 1.893 0.287 1.00 25.11 N ATOM 0 H ASN A 84 -6.749 -2.032 -0.733 1.00 65.15 H new ATOM 0 HA ASN A 84 -5.855 0.741 -0.193 1.00 10.13 H new ATOM 0 HB2 ASN A 84 -7.692 -0.967 1.552 1.00 21.31 H new ATOM 0 HB3 ASN A 84 -7.127 0.647 1.936 1.00 21.31 H new ATOM 0 HD21 ASN A 84 -9.415 2.340 -0.208 1.00 25.11 H new ATOM 0 HD22 ASN A 84 -7.916 2.463 0.718 1.00 25.11 H new ATOM 1333 N GLY A 85 -4.183 0.032 1.562 1.00 14.33 N ATOM 1334 CA GLY A 85 -3.056 -0.430 2.372 1.00 72.34 C ATOM 1335 C GLY A 85 -2.427 0.680 3.220 1.00 64.15 C ATOM 1336 O GLY A 85 -2.882 1.821 3.190 1.00 3.45 O ATOM 0 H GLY A 85 -4.249 1.045 1.467 1.00 14.33 H new ATOM 0 HA2 GLY A 85 -3.393 -1.233 3.028 1.00 72.34 H new ATOM 0 HA3 GLY A 85 -2.295 -0.853 1.716 1.00 72.34 H new ATOM 1340 N VAL A 86 -1.380 0.342 3.982 1.00 65.15 N ATOM 1341 CA VAL A 86 -0.679 1.317 4.840 1.00 14.11 C ATOM 1342 C VAL A 86 0.784 1.506 4.396 1.00 4.45 C ATOM 1343 O VAL A 86 1.448 0.547 4.004 1.00 60.04 O ATOM 1344 CB VAL A 86 -0.693 0.872 6.327 1.00 1.03 C ATOM 1345 CG1 VAL A 86 -0.165 1.980 7.238 1.00 51.32 C ATOM 1346 CG2 VAL A 86 -2.095 0.439 6.750 1.00 51.42 C ATOM 0 H VAL A 86 -0.995 -0.602 4.025 1.00 65.15 H new ATOM 0 HA VAL A 86 -1.213 2.262 4.739 1.00 14.11 H new ATOM 0 HB VAL A 86 -0.029 0.014 6.427 1.00 1.03 H new ATOM 0 HG11 VAL A 86 -0.186 1.641 8.274 1.00 51.32 H new ATOM 0 HG12 VAL A 86 0.859 2.225 6.957 1.00 51.32 H new ATOM 0 HG13 VAL A 86 -0.791 2.866 7.134 1.00 51.32 H new ATOM 0 HG21 VAL A 86 -2.081 0.131 7.796 1.00 51.42 H new ATOM 0 HG22 VAL A 86 -2.786 1.273 6.626 1.00 51.42 H new ATOM 0 HG23 VAL A 86 -2.420 -0.397 6.130 1.00 51.42 H new ATOM 1356 N LEU A 87 1.282 2.741 4.474 1.00 13.20 N ATOM 1357 CA LEU A 87 2.661 3.058 4.062 1.00 41.13 C ATOM 1358 C LEU A 87 3.687 2.609 5.120 1.00 51.35 C ATOM 1359 O LEU A 87 3.704 3.125 6.236 1.00 21.40 O ATOM 1360 CB LEU A 87 2.799 4.570 3.813 1.00 10.22 C ATOM 1361 CG LEU A 87 4.168 5.028 3.276 1.00 72.34 C ATOM 1362 CD1 LEU A 87 4.452 4.403 1.908 1.00 24.32 C ATOM 1363 CD2 LEU A 87 4.234 6.554 3.204 1.00 63.00 C ATOM 0 H LEU A 87 0.754 3.543 4.819 1.00 13.20 H new ATOM 0 HA LEU A 87 2.867 2.513 3.141 1.00 41.13 H new ATOM 0 HB2 LEU A 87 2.029 4.876 3.105 1.00 10.22 H new ATOM 0 HB3 LEU A 87 2.600 5.095 4.747 1.00 10.22 H new ATOM 0 HG LEU A 87 4.939 4.687 3.967 1.00 72.34 H new ATOM 0 HD11 LEU A 87 5.424 4.741 1.548 1.00 24.32 H new ATOM 0 HD12 LEU A 87 4.456 3.317 1.998 1.00 24.32 H new ATOM 0 HD13 LEU A 87 3.679 4.706 1.202 1.00 24.32 H new ATOM 0 HD21 LEU A 87 5.209 6.858 2.822 1.00 63.00 H new ATOM 0 HD22 LEU A 87 3.453 6.921 2.538 1.00 63.00 H new ATOM 0 HD23 LEU A 87 4.088 6.972 4.200 1.00 63.00 H new ATOM 1375 N ILE A 88 4.543 1.652 4.764 1.00 43.03 N ATOM 1376 CA ILE A 88 5.571 1.145 5.688 1.00 14.32 C ATOM 1377 C ILE A 88 6.948 1.039 5.010 1.00 22.23 C ATOM 1378 O ILE A 88 7.123 1.423 3.847 1.00 12.23 O ATOM 1379 CB ILE A 88 5.191 -0.245 6.264 1.00 70.12 C ATOM 1380 CG1 ILE A 88 5.136 -1.290 5.138 1.00 73.20 C ATOM 1381 CG2 ILE A 88 3.863 -0.176 7.014 1.00 34.11 C ATOM 1382 CD1 ILE A 88 4.721 -2.674 5.592 1.00 33.11 C ATOM 0 H ILE A 88 4.550 1.209 3.845 1.00 43.03 H new ATOM 0 HA ILE A 88 5.627 1.869 6.501 1.00 14.32 H new ATOM 0 HB ILE A 88 5.959 -0.548 6.976 1.00 70.12 H new ATOM 0 HG12 ILE A 88 4.439 -0.947 4.374 1.00 73.20 H new ATOM 0 HG13 ILE A 88 6.118 -1.353 4.669 1.00 73.20 H new ATOM 0 HG21 ILE A 88 3.617 -1.162 7.409 1.00 34.11 H new ATOM 0 HG22 ILE A 88 3.946 0.534 7.837 1.00 34.11 H new ATOM 0 HG23 ILE A 88 3.077 0.149 6.333 1.00 34.11 H new ATOM 0 HD11 ILE A 88 4.708 -3.349 4.736 1.00 33.11 H new ATOM 0 HD12 ILE A 88 5.430 -3.042 6.333 1.00 33.11 H new ATOM 0 HD13 ILE A 88 3.725 -2.629 6.034 1.00 33.11 H new ATOM 1394 N ARG A 89 7.927 0.522 5.750 1.00 12.34 N ATOM 1395 CA ARG A 89 9.284 0.327 5.227 1.00 25.43 C ATOM 1396 C ARG A 89 9.842 -1.055 5.611 1.00 13.11 C ATOM 1397 O ARG A 89 10.377 -1.239 6.705 1.00 21.34 O ATOM 1398 CB ARG A 89 10.230 1.426 5.743 1.00 14.44 C ATOM 1399 CG ARG A 89 9.839 2.845 5.331 1.00 62.03 C ATOM 1400 CD ARG A 89 9.835 3.024 3.815 1.00 74.14 C ATOM 1401 NE ARG A 89 9.553 4.405 3.422 1.00 25.43 N ATOM 1402 CZ ARG A 89 8.606 4.763 2.597 1.00 3.32 C ATOM 1403 NH1 ARG A 89 7.764 3.890 2.144 1.00 63.21 N ATOM 1404 NH2 ARG A 89 8.487 6.004 2.254 1.00 72.24 N ATOM 0 H ARG A 89 7.808 0.228 6.719 1.00 12.34 H new ATOM 0 HA ARG A 89 9.224 0.386 4.140 1.00 25.43 H new ATOM 0 HB2 ARG A 89 10.267 1.374 6.831 1.00 14.44 H new ATOM 0 HB3 ARG A 89 11.237 1.221 5.380 1.00 14.44 H new ATOM 0 HG2 ARG A 89 8.850 3.076 5.725 1.00 62.03 H new ATOM 0 HG3 ARG A 89 10.534 3.556 5.777 1.00 62.03 H new ATOM 0 HD2 ARG A 89 10.803 2.724 3.413 1.00 74.14 H new ATOM 0 HD3 ARG A 89 9.088 2.363 3.375 1.00 74.14 H new ATOM 0 HE ARG A 89 10.137 5.140 3.821 1.00 25.43 H new ATOM 0 HH11 ARG A 89 7.837 2.914 2.431 1.00 63.21 H new ATOM 0 HH12 ARG A 89 7.027 4.178 1.500 1.00 63.21 H new ATOM 0 HH21 ARG A 89 9.132 6.700 2.628 1.00 72.24 H new ATOM 0 HH22 ARG A 89 7.748 6.286 1.610 1.00 72.24 H new