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 74 THR OG1 : rot 180:sc= -0.115 USER MOD Set 1.2: A 75 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 26 ASN : amide:sc= -3.29! C(o=-4.3!,f=-6.2!) USER MOD Set 2.2: A 84 ASN : amide:sc= -1.03 K(o=-4.3,f=-13!) USER MOD Single : A 23 THR OG1 : rot 22:sc= 0.175 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 142:sc= 1.24 (180deg=0.938) USER MOD Single : A 42 ASN : amide:sc= 0.414 K(o=0.41,f=-0.17) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.177 USER MOD Single : A 66 THR OG1 : rot -51:sc= 1.35 USER MOD Single : A 67 ASN : amide:sc= -2.17! C(o=-2.2!,f=-14!) USER MOD Single : A 70 ASN : amide:sc= -0.451 X(o=-0.45,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -1.534 -1.039 -12.542 1.00 63.50 N ATOM 367 CA THR A 23 -1.551 -1.515 -11.147 1.00 42.31 C ATOM 368 C THR A 23 -1.342 -0.361 -10.148 1.00 2.01 C ATOM 369 O THR A 23 -0.260 0.234 -10.082 1.00 23.01 O ATOM 370 CB THR A 23 -0.448 -2.581 -10.927 1.00 61.41 C ATOM 371 OG1 THR A 23 -0.549 -3.603 -11.930 1.00 32.41 O ATOM 372 CG2 THR A 23 -0.544 -3.221 -9.547 1.00 40.20 C ATOM 0 HA THR A 23 -2.533 -1.954 -10.969 1.00 42.31 H new ATOM 0 HB THR A 23 0.515 -2.075 -11.001 1.00 61.41 H new ATOM 0 HG1 THR A 23 -1.032 -3.252 -12.707 1.00 32.41 H new ATOM 0 HG21 THR A 23 0.247 -3.962 -9.434 1.00 40.20 H new ATOM 0 HG22 THR A 23 -0.434 -2.453 -8.781 1.00 40.20 H new ATOM 0 HG23 THR A 23 -1.514 -3.706 -9.438 1.00 40.20 H new ATOM 380 N ARG A 24 -2.375 -0.063 -9.357 1.00 63.34 N ATOM 381 CA ARG A 24 -2.335 1.049 -8.391 1.00 71.23 C ATOM 382 C ARG A 24 -2.768 0.591 -6.985 1.00 12.21 C ATOM 383 O ARG A 24 -3.332 -0.491 -6.822 1.00 33.21 O ATOM 384 CB ARG A 24 -3.258 2.185 -8.868 1.00 41.55 C ATOM 385 CG ARG A 24 -2.946 2.694 -10.278 1.00 55.50 C ATOM 386 CD ARG A 24 -1.662 3.522 -10.342 1.00 42.12 C ATOM 387 NE ARG A 24 -1.312 3.841 -11.726 1.00 34.30 N ATOM 388 CZ ARG A 24 -0.967 5.022 -12.166 1.00 40.45 C ATOM 389 NH1 ARG A 24 -0.881 6.037 -11.364 1.00 14.45 N ATOM 390 NH2 ARG A 24 -0.702 5.181 -13.419 1.00 24.53 N ATOM 0 H ARG A 24 -3.256 -0.577 -9.363 1.00 63.34 H new ATOM 0 HA ARG A 24 -1.306 1.405 -8.331 1.00 71.23 H new ATOM 0 HB2 ARG A 24 -4.290 1.836 -8.839 1.00 41.55 H new ATOM 0 HB3 ARG A 24 -3.183 3.017 -8.168 1.00 41.55 H new ATOM 0 HG2 ARG A 24 -2.858 1.844 -10.954 1.00 55.50 H new ATOM 0 HG3 ARG A 24 -3.780 3.299 -10.633 1.00 55.50 H new ATOM 0 HD2 ARG A 24 -1.791 4.443 -9.774 1.00 42.12 H new ATOM 0 HD3 ARG A 24 -0.846 2.971 -9.875 1.00 42.12 H new ATOM 0 HE ARG A 24 -1.340 3.079 -12.403 1.00 34.30 H new ATOM 0 HH11 ARG A 24 -1.084 5.921 -10.371 1.00 14.45 H new ATOM 0 HH12 ARG A 24 -0.610 6.951 -11.726 1.00 14.45 H new ATOM 0 HH21 ARG A 24 -0.763 4.388 -14.058 1.00 24.53 H new ATOM 0 HH22 ARG A 24 -0.432 6.100 -13.771 1.00 24.53 H new ATOM 404 N ILE A 25 -2.498 1.419 -5.976 1.00 52.01 N ATOM 405 CA ILE A 25 -2.906 1.123 -4.594 1.00 52.43 C ATOM 406 C ILE A 25 -3.048 2.410 -3.762 1.00 3.22 C ATOM 407 O ILE A 25 -2.243 3.331 -3.886 1.00 74.14 O ATOM 408 CB ILE A 25 -1.893 0.171 -3.897 1.00 15.44 C ATOM 409 CG1 ILE A 25 -2.383 -0.209 -2.486 1.00 15.20 C ATOM 410 CG2 ILE A 25 -0.504 0.810 -3.838 1.00 43.01 C ATOM 411 CD1 ILE A 25 -1.501 -1.220 -1.781 1.00 52.12 C ATOM 0 H ILE A 25 -1.998 2.302 -6.085 1.00 52.01 H new ATOM 0 HA ILE A 25 -3.876 0.630 -4.651 1.00 52.43 H new ATOM 0 HB ILE A 25 -1.821 -0.743 -4.487 1.00 15.44 H new ATOM 0 HG12 ILE A 25 -2.443 0.693 -1.877 1.00 15.20 H new ATOM 0 HG13 ILE A 25 -3.393 -0.611 -2.559 1.00 15.20 H new ATOM 0 HG21 ILE A 25 0.190 0.128 -3.347 1.00 43.01 H new ATOM 0 HG22 ILE A 25 -0.155 1.016 -4.850 1.00 43.01 H new ATOM 0 HG23 ILE A 25 -0.556 1.742 -3.275 1.00 43.01 H new ATOM 0 HD11 ILE A 25 -1.912 -1.436 -0.795 1.00 52.12 H new ATOM 0 HD12 ILE A 25 -1.461 -2.139 -2.366 1.00 52.12 H new ATOM 0 HD13 ILE A 25 -0.495 -0.814 -1.674 1.00 52.12 H new ATOM 423 N ASN A 26 -4.078 2.470 -2.922 1.00 23.15 N ATOM 424 CA ASN A 26 -4.275 3.606 -2.020 1.00 62.40 C ATOM 425 C ASN A 26 -3.391 3.473 -0.774 1.00 70.22 C ATOM 426 O ASN A 26 -3.678 2.682 0.127 1.00 22.22 O ATOM 427 CB ASN A 26 -5.746 3.716 -1.612 1.00 35.43 C ATOM 428 CG ASN A 26 -6.645 4.039 -2.789 1.00 41.31 C ATOM 429 OD1 ASN A 26 -6.242 4.716 -3.724 1.00 20.00 O ATOM 430 ND2 ASN A 26 -7.864 3.553 -2.758 1.00 0.43 N ATOM 0 H ASN A 26 -4.791 1.745 -2.846 1.00 23.15 H new ATOM 0 HA ASN A 26 -3.988 4.514 -2.551 1.00 62.40 H new ATOM 0 HB2 ASN A 26 -6.067 2.778 -1.159 1.00 35.43 H new ATOM 0 HB3 ASN A 26 -5.853 4.490 -0.852 1.00 35.43 H new ATOM 0 HD21 ASN A 26 -8.506 3.737 -3.529 1.00 0.43 H new ATOM 0 HD22 ASN A 26 -8.169 2.992 -1.963 1.00 0.43 H new ATOM 437 N VAL A 27 -2.311 4.240 -0.744 1.00 45.42 N ATOM 438 CA VAL A 27 -1.347 4.197 0.355 1.00 72.03 C ATOM 439 C VAL A 27 -1.764 5.105 1.523 1.00 2.11 C ATOM 440 O VAL A 27 -1.940 6.314 1.357 1.00 43.15 O ATOM 441 CB VAL A 27 0.061 4.611 -0.140 1.00 73.50 C ATOM 442 CG1 VAL A 27 1.083 4.544 0.991 1.00 54.41 C ATOM 443 CG2 VAL A 27 0.494 3.734 -1.315 1.00 4.01 C ATOM 0 H VAL A 27 -2.075 4.909 -1.477 1.00 45.42 H new ATOM 0 HA VAL A 27 -1.322 3.169 0.716 1.00 72.03 H new ATOM 0 HB VAL A 27 0.010 5.645 -0.481 1.00 73.50 H new ATOM 0 HG11 VAL A 27 2.062 4.840 0.615 1.00 54.41 H new ATOM 0 HG12 VAL A 27 0.783 5.219 1.793 1.00 54.41 H new ATOM 0 HG13 VAL A 27 1.135 3.525 1.375 1.00 54.41 H new ATOM 0 HG21 VAL A 27 1.485 4.039 -1.650 1.00 4.01 H new ATOM 0 HG22 VAL A 27 0.522 2.691 -1.000 1.00 4.01 H new ATOM 0 HG23 VAL A 27 -0.216 3.846 -2.134 1.00 4.01 H new ATOM 453 N VAL A 28 -1.924 4.508 2.700 1.00 63.11 N ATOM 454 CA VAL A 28 -2.235 5.256 3.922 1.00 65.33 C ATOM 455 C VAL A 28 -0.959 5.532 4.732 1.00 64.41 C ATOM 456 O VAL A 28 -0.342 4.614 5.278 1.00 63.50 O ATOM 457 CB VAL A 28 -3.251 4.489 4.810 1.00 12.13 C ATOM 458 CG1 VAL A 28 -3.607 5.301 6.057 1.00 20.13 C ATOM 459 CG2 VAL A 28 -4.507 4.134 4.012 1.00 32.25 C ATOM 0 H VAL A 28 -1.843 3.501 2.838 1.00 63.11 H new ATOM 0 HA VAL A 28 -2.681 6.203 3.617 1.00 65.33 H new ATOM 0 HB VAL A 28 -2.783 3.560 5.137 1.00 12.13 H new ATOM 0 HG11 VAL A 28 -4.320 4.743 6.663 1.00 20.13 H new ATOM 0 HG12 VAL A 28 -2.705 5.489 6.639 1.00 20.13 H new ATOM 0 HG13 VAL A 28 -4.050 6.251 5.758 1.00 20.13 H new ATOM 0 HG21 VAL A 28 -5.206 3.597 4.653 1.00 32.25 H new ATOM 0 HG22 VAL A 28 -4.977 5.048 3.648 1.00 32.25 H new ATOM 0 HG23 VAL A 28 -4.234 3.504 3.165 1.00 32.25 H new ATOM 469 N ASP A 29 -0.562 6.798 4.796 1.00 50.13 N ATOM 470 CA ASP A 29 0.631 7.205 5.543 1.00 43.22 C ATOM 471 C ASP A 29 0.326 7.251 7.053 1.00 42.22 C ATOM 472 O ASP A 29 -0.491 8.054 7.498 1.00 63.12 O ATOM 473 CB ASP A 29 1.089 8.581 5.043 1.00 40.31 C ATOM 474 CG ASP A 29 2.417 9.028 5.621 1.00 13.44 C ATOM 475 OD1 ASP A 29 2.470 9.339 6.829 1.00 3.34 O ATOM 476 OD2 ASP A 29 3.403 9.116 4.862 1.00 12.31 O ATOM 0 H ASP A 29 -1.050 7.567 4.338 1.00 50.13 H new ATOM 0 HA ASP A 29 1.428 6.480 5.382 1.00 43.22 H new ATOM 0 HB2 ASP A 29 1.166 8.556 3.956 1.00 40.31 H new ATOM 0 HB3 ASP A 29 0.327 9.320 5.291 1.00 40.31 H new ATOM 481 N PRO A 30 0.976 6.396 7.865 1.00 4.23 N ATOM 482 CA PRO A 30 0.687 6.303 9.309 1.00 63.21 C ATOM 483 C PRO A 30 1.216 7.497 10.127 1.00 73.11 C ATOM 484 O PRO A 30 0.747 7.757 11.237 1.00 25.25 O ATOM 485 CB PRO A 30 1.395 5.006 9.719 1.00 32.12 C ATOM 486 CG PRO A 30 2.523 4.867 8.752 1.00 71.13 C ATOM 487 CD PRO A 30 2.031 5.450 7.449 1.00 31.41 C ATOM 0 HA PRO A 30 -0.386 6.311 9.502 1.00 63.21 H new ATOM 0 HB2 PRO A 30 1.758 5.061 10.745 1.00 32.12 H new ATOM 0 HB3 PRO A 30 0.720 4.152 9.665 1.00 32.12 H new ATOM 0 HG2 PRO A 30 3.408 5.396 9.106 1.00 71.13 H new ATOM 0 HG3 PRO A 30 2.805 3.821 8.629 1.00 71.13 H new ATOM 0 HD2 PRO A 30 2.832 5.955 6.909 1.00 31.41 H new ATOM 0 HD3 PRO A 30 1.638 4.678 6.788 1.00 31.41 H new ATOM 495 N GLU A 31 2.183 8.230 9.578 1.00 2.23 N ATOM 496 CA GLU A 31 2.817 9.339 10.301 1.00 65.02 C ATOM 497 C GLU A 31 2.030 10.653 10.141 1.00 35.42 C ATOM 498 O GLU A 31 1.987 11.482 11.054 1.00 0.51 O ATOM 499 CB GLU A 31 4.262 9.524 9.810 1.00 63.05 C ATOM 500 CG GLU A 31 5.127 8.271 9.935 1.00 53.01 C ATOM 501 CD GLU A 31 5.274 7.792 11.373 1.00 64.42 C ATOM 502 OE1 GLU A 31 6.121 8.346 12.109 1.00 2.43 O ATOM 503 OE2 GLU A 31 4.541 6.865 11.781 1.00 64.12 O ATOM 0 H GLU A 31 2.546 8.079 8.637 1.00 2.23 H new ATOM 0 HA GLU A 31 2.820 9.087 11.361 1.00 65.02 H new ATOM 0 HB2 GLU A 31 4.243 9.837 8.766 1.00 63.05 H new ATOM 0 HB3 GLU A 31 4.726 10.331 10.376 1.00 63.05 H new ATOM 0 HG2 GLU A 31 4.690 7.473 9.335 1.00 53.01 H new ATOM 0 HG3 GLU A 31 6.115 8.475 9.523 1.00 53.01 H new ATOM 510 N THR A 32 1.413 10.841 8.976 1.00 42.41 N ATOM 511 CA THR A 32 0.653 12.072 8.677 1.00 24.44 C ATOM 512 C THR A 32 -0.844 11.791 8.458 1.00 23.43 C ATOM 513 O THR A 32 -1.681 12.690 8.573 1.00 62.11 O ATOM 514 CB THR A 32 1.213 12.784 7.423 1.00 52.33 C ATOM 515 OG1 THR A 32 1.159 11.903 6.287 1.00 11.21 O ATOM 516 CG2 THR A 32 2.653 13.238 7.642 1.00 13.35 C ATOM 0 H THR A 32 1.420 10.160 8.217 1.00 42.41 H new ATOM 0 HA THR A 32 0.765 12.717 9.548 1.00 24.44 H new ATOM 0 HB THR A 32 0.596 13.663 7.236 1.00 52.33 H new ATOM 0 HG1 THR A 32 1.514 12.364 5.498 1.00 11.21 H new ATOM 0 HG21 THR A 32 3.019 13.735 6.743 1.00 13.35 H new ATOM 0 HG22 THR A 32 2.692 13.932 8.482 1.00 13.35 H new ATOM 0 HG23 THR A 32 3.279 12.372 7.858 1.00 13.35 H new ATOM 524 N GLY A 33 -1.173 10.545 8.130 1.00 20.33 N ATOM 525 CA GLY A 33 -2.569 10.141 7.978 1.00 10.32 C ATOM 526 C GLY A 33 -3.179 10.478 6.618 1.00 22.23 C ATOM 527 O GLY A 33 -4.397 10.633 6.508 1.00 61.31 O ATOM 0 H GLY A 33 -0.496 9.800 7.965 1.00 20.33 H new ATOM 0 HA2 GLY A 33 -2.643 9.066 8.139 1.00 10.32 H new ATOM 0 HA3 GLY A 33 -3.161 10.622 8.757 1.00 10.32 H new ATOM 531 N LYS A 34 -2.349 10.588 5.581 1.00 32.23 N ATOM 532 CA LYS A 34 -2.850 10.866 4.226 1.00 34.23 C ATOM 533 C LYS A 34 -3.218 9.574 3.480 1.00 5.44 C ATOM 534 O LYS A 34 -2.697 8.497 3.780 1.00 13.00 O ATOM 535 CB LYS A 34 -1.805 11.625 3.391 1.00 1.14 C ATOM 536 CG LYS A 34 -0.573 10.787 3.047 1.00 74.53 C ATOM 537 CD LYS A 34 0.295 11.437 1.973 1.00 60.34 C ATOM 538 CE LYS A 34 1.506 10.569 1.637 1.00 75.55 C ATOM 539 NZ LYS A 34 2.342 11.153 0.555 1.00 5.14 N ATOM 0 H LYS A 34 -1.336 10.491 5.647 1.00 32.23 H new ATOM 0 HA LYS A 34 -3.743 11.479 4.349 1.00 34.23 H new ATOM 0 HB2 LYS A 34 -2.270 11.969 2.467 1.00 1.14 H new ATOM 0 HB3 LYS A 34 -1.489 12.513 3.939 1.00 1.14 H new ATOM 0 HG2 LYS A 34 0.022 10.635 3.948 1.00 74.53 H new ATOM 0 HG3 LYS A 34 -0.891 9.802 2.705 1.00 74.53 H new ATOM 0 HD2 LYS A 34 -0.298 11.601 1.073 1.00 60.34 H new ATOM 0 HD3 LYS A 34 0.630 12.416 2.317 1.00 60.34 H new ATOM 0 HE2 LYS A 34 2.115 10.438 2.532 1.00 75.55 H new ATOM 0 HE3 LYS A 34 1.166 9.578 1.335 1.00 75.55 H new ATOM 0 HZ1 LYS A 34 3.347 10.985 0.763 1.00 5.14 H new ATOM 0 HZ2 LYS A 34 2.097 10.707 -0.352 1.00 5.14 H new ATOM 0 HZ3 LYS A 34 2.168 12.177 0.496 1.00 5.14 H new ATOM 553 N VAL A 35 -4.107 9.697 2.499 1.00 64.51 N ATOM 554 CA VAL A 35 -4.433 8.593 1.588 1.00 62.51 C ATOM 555 C VAL A 35 -4.081 8.985 0.143 1.00 63.31 C ATOM 556 O VAL A 35 -4.714 9.871 -0.439 1.00 42.44 O ATOM 557 CB VAL A 35 -5.936 8.210 1.669 1.00 34.35 C ATOM 558 CG1 VAL A 35 -6.257 7.048 0.727 1.00 42.32 C ATOM 559 CG2 VAL A 35 -6.334 7.871 3.107 1.00 13.23 C ATOM 0 H VAL A 35 -4.622 10.557 2.310 1.00 64.51 H new ATOM 0 HA VAL A 35 -3.845 7.727 1.892 1.00 62.51 H new ATOM 0 HB VAL A 35 -6.521 9.073 1.350 1.00 34.35 H new ATOM 0 HG11 VAL A 35 -7.316 6.800 0.803 1.00 42.32 H new ATOM 0 HG12 VAL A 35 -6.025 7.336 -0.298 1.00 42.32 H new ATOM 0 HG13 VAL A 35 -5.660 6.179 1.004 1.00 42.32 H new ATOM 0 HG21 VAL A 35 -7.391 7.606 3.139 1.00 13.23 H new ATOM 0 HG22 VAL A 35 -5.738 7.030 3.461 1.00 13.23 H new ATOM 0 HG23 VAL A 35 -6.157 8.736 3.747 1.00 13.23 H new ATOM 569 N GLU A 36 -3.067 8.341 -0.430 1.00 62.41 N ATOM 570 CA GLU A 36 -2.556 8.727 -1.755 1.00 54.11 C ATOM 571 C GLU A 36 -2.356 7.512 -2.675 1.00 2.23 C ATOM 572 O GLU A 36 -1.837 6.483 -2.254 1.00 34.00 O ATOM 573 CB GLU A 36 -1.235 9.493 -1.587 1.00 15.25 C ATOM 574 CG GLU A 36 -0.583 9.910 -2.900 1.00 73.22 C ATOM 575 CD GLU A 36 0.549 10.904 -2.696 1.00 64.13 C ATOM 576 OE1 GLU A 36 1.536 10.563 -2.015 1.00 2.41 O ATOM 577 OE2 GLU A 36 0.436 12.048 -3.192 1.00 24.31 O ATOM 0 H GLU A 36 -2.581 7.552 -0.005 1.00 62.41 H new ATOM 0 HA GLU A 36 -3.299 9.367 -2.230 1.00 54.11 H new ATOM 0 HB2 GLU A 36 -1.419 10.384 -0.986 1.00 15.25 H new ATOM 0 HB3 GLU A 36 -0.536 8.871 -1.029 1.00 15.25 H new ATOM 0 HG2 GLU A 36 -0.199 9.026 -3.408 1.00 73.22 H new ATOM 0 HG3 GLU A 36 -1.337 10.351 -3.553 1.00 73.22 H new ATOM 584 N ILE A 37 -2.769 7.648 -3.936 1.00 32.32 N ATOM 585 CA ILE A 37 -2.669 6.559 -4.917 1.00 12.15 C ATOM 586 C ILE A 37 -1.230 6.382 -5.443 1.00 5.54 C ATOM 587 O ILE A 37 -0.623 7.315 -5.972 1.00 3.22 O ATOM 588 CB ILE A 37 -3.626 6.798 -6.115 1.00 14.21 C ATOM 589 CG1 ILE A 37 -5.076 6.951 -5.617 1.00 50.24 C ATOM 590 CG2 ILE A 37 -3.514 5.655 -7.129 1.00 1.11 C ATOM 591 CD1 ILE A 37 -6.081 7.226 -6.717 1.00 31.44 C ATOM 0 H ILE A 37 -3.179 8.506 -4.306 1.00 32.32 H new ATOM 0 HA ILE A 37 -2.959 5.646 -4.396 1.00 12.15 H new ATOM 0 HB ILE A 37 -3.336 7.722 -6.615 1.00 14.21 H new ATOM 0 HG12 ILE A 37 -5.367 6.041 -5.093 1.00 50.24 H new ATOM 0 HG13 ILE A 37 -5.116 7.763 -4.891 1.00 50.24 H new ATOM 0 HG21 ILE A 37 -4.192 5.840 -7.962 1.00 1.11 H new ATOM 0 HG22 ILE A 37 -2.491 5.597 -7.500 1.00 1.11 H new ATOM 0 HG23 ILE A 37 -3.779 4.714 -6.647 1.00 1.11 H new ATOM 0 HD11 ILE A 37 -7.077 7.321 -6.285 1.00 31.44 H new ATOM 0 HD12 ILE A 37 -5.818 8.152 -7.227 1.00 31.44 H new ATOM 0 HD13 ILE A 37 -6.072 6.403 -7.432 1.00 31.44 H new ATOM 603 N ALA A 38 -0.700 5.171 -5.297 1.00 2.35 N ATOM 604 CA ALA A 38 0.650 4.838 -5.762 1.00 11.35 C ATOM 605 C ALA A 38 0.623 3.744 -6.842 1.00 4.10 C ATOM 606 O ALA A 38 -0.417 3.135 -7.099 1.00 21.45 O ATOM 607 CB ALA A 38 1.503 4.385 -4.582 1.00 70.14 C ATOM 0 H ALA A 38 -1.189 4.393 -4.855 1.00 2.35 H new ATOM 0 HA ALA A 38 1.084 5.733 -6.207 1.00 11.35 H new ATOM 0 HB1 ALA A 38 2.506 4.138 -4.931 1.00 70.14 H new ATOM 0 HB2 ALA A 38 1.562 5.187 -3.847 1.00 70.14 H new ATOM 0 HB3 ALA A 38 1.052 3.505 -4.123 1.00 70.14 H new ATOM 613 N GLU A 39 1.772 3.507 -7.475 1.00 54.25 N ATOM 614 CA GLU A 39 1.910 2.439 -8.476 1.00 32.44 C ATOM 615 C GLU A 39 2.679 1.247 -7.887 1.00 41.01 C ATOM 616 O GLU A 39 3.780 1.408 -7.349 1.00 73.45 O ATOM 617 CB GLU A 39 2.642 2.954 -9.726 1.00 40.42 C ATOM 618 CG GLU A 39 1.999 4.182 -10.363 1.00 51.12 C ATOM 619 CD GLU A 39 2.735 4.649 -11.611 1.00 22.43 C ATOM 620 OE1 GLU A 39 2.397 4.184 -12.720 1.00 22.42 O ATOM 621 OE2 GLU A 39 3.656 5.485 -11.487 1.00 63.33 O ATOM 0 H GLU A 39 2.626 4.041 -7.314 1.00 54.25 H new ATOM 0 HA GLU A 39 0.909 2.115 -8.761 1.00 32.44 H new ATOM 0 HB2 GLU A 39 3.671 3.194 -9.458 1.00 40.42 H new ATOM 0 HB3 GLU A 39 2.683 2.154 -10.465 1.00 40.42 H new ATOM 0 HG2 GLU A 39 0.965 3.953 -10.620 1.00 51.12 H new ATOM 0 HG3 GLU A 39 1.975 4.993 -9.635 1.00 51.12 H new ATOM 628 N ILE A 40 2.106 0.048 -7.987 1.00 64.35 N ATOM 629 CA ILE A 40 2.754 -1.152 -7.445 1.00 63.22 C ATOM 630 C ILE A 40 3.774 -1.739 -8.432 1.00 51.01 C ATOM 631 O ILE A 40 3.447 -2.040 -9.581 1.00 31.24 O ATOM 632 CB ILE A 40 1.726 -2.254 -7.082 1.00 22.44 C ATOM 633 CG1 ILE A 40 0.684 -1.720 -6.085 1.00 3.33 C ATOM 634 CG2 ILE A 40 2.434 -3.487 -6.514 1.00 52.23 C ATOM 635 CD1 ILE A 40 -0.353 -2.750 -5.667 1.00 41.34 C ATOM 0 H ILE A 40 1.204 -0.121 -8.433 1.00 64.35 H new ATOM 0 HA ILE A 40 3.267 -0.831 -6.539 1.00 63.22 H new ATOM 0 HB ILE A 40 1.206 -2.548 -7.994 1.00 22.44 H new ATOM 0 HG12 ILE A 40 1.199 -1.356 -5.196 1.00 3.33 H new ATOM 0 HG13 ILE A 40 0.174 -0.866 -6.530 1.00 3.33 H new ATOM 0 HG21 ILE A 40 1.695 -4.249 -6.266 1.00 52.23 H new ATOM 0 HG22 ILE A 40 3.127 -3.883 -7.256 1.00 52.23 H new ATOM 0 HG23 ILE A 40 2.984 -3.209 -5.615 1.00 52.23 H new ATOM 0 HD11 ILE A 40 -1.052 -2.298 -4.964 1.00 41.34 H new ATOM 0 HD12 ILE A 40 -0.896 -3.097 -6.546 1.00 41.34 H new ATOM 0 HD13 ILE A 40 0.145 -3.595 -5.191 1.00 41.34 H new ATOM 647 N ARG A 41 5.011 -1.889 -7.971 1.00 34.04 N ATOM 648 CA ARG A 41 6.067 -2.532 -8.759 1.00 71.32 C ATOM 649 C ARG A 41 5.970 -4.063 -8.678 1.00 54.15 C ATOM 650 O ARG A 41 5.922 -4.750 -9.703 1.00 42.31 O ATOM 651 CB ARG A 41 7.448 -2.090 -8.247 1.00 43.31 C ATOM 652 CG ARG A 41 7.817 -0.644 -8.568 1.00 63.11 C ATOM 653 CD ARG A 41 9.056 -0.192 -7.791 1.00 64.51 C ATOM 654 NE ARG A 41 9.994 -1.294 -7.553 1.00 24.22 N ATOM 655 CZ ARG A 41 11.246 -1.303 -7.914 1.00 32.35 C ATOM 656 NH1 ARG A 41 11.759 -0.313 -8.569 1.00 53.32 N ATOM 657 NH2 ARG A 41 11.985 -2.319 -7.616 1.00 40.22 N ATOM 0 H ARG A 41 5.313 -1.573 -7.049 1.00 34.04 H new ATOM 0 HA ARG A 41 5.938 -2.228 -9.798 1.00 71.32 H new ATOM 0 HB2 ARG A 41 7.480 -2.227 -7.166 1.00 43.31 H new ATOM 0 HB3 ARG A 41 8.206 -2.747 -8.674 1.00 43.31 H new ATOM 0 HG2 ARG A 41 8.001 -0.544 -9.638 1.00 63.11 H new ATOM 0 HG3 ARG A 41 6.978 0.008 -8.327 1.00 63.11 H new ATOM 0 HD2 ARG A 41 9.561 0.599 -8.345 1.00 64.51 H new ATOM 0 HD3 ARG A 41 8.748 0.234 -6.836 1.00 64.51 H new ATOM 0 HE ARG A 41 9.639 -2.117 -7.067 1.00 24.22 H new ATOM 0 HH11 ARG A 41 11.182 0.492 -8.811 1.00 53.32 H new ATOM 0 HH12 ARG A 41 12.741 -0.337 -8.843 1.00 53.32 H new ATOM 0 HH21 ARG A 41 11.588 -3.105 -7.102 1.00 40.22 H new ATOM 0 HH22 ARG A 41 12.966 -2.335 -7.894 1.00 40.22 H new ATOM 671 N ASN A 42 5.948 -4.591 -7.454 1.00 61.31 N ATOM 672 CA ASN A 42 5.902 -6.044 -7.228 1.00 11.54 C ATOM 673 C ASN A 42 5.041 -6.399 -6.000 1.00 53.23 C ATOM 674 O ASN A 42 4.916 -5.608 -5.065 1.00 71.40 O ATOM 675 CB ASN A 42 7.322 -6.607 -7.031 1.00 31.02 C ATOM 676 CG ASN A 42 8.226 -6.360 -8.227 1.00 61.23 C ATOM 677 OD1 ASN A 42 8.259 -7.142 -9.170 1.00 23.41 O ATOM 678 ND2 ASN A 42 8.981 -5.283 -8.193 1.00 63.05 N ATOM 0 H ASN A 42 5.961 -4.036 -6.598 1.00 61.31 H new ATOM 0 HA ASN A 42 5.450 -6.493 -8.112 1.00 11.54 H new ATOM 0 HB2 ASN A 42 7.768 -6.154 -6.145 1.00 31.02 H new ATOM 0 HB3 ASN A 42 7.260 -7.679 -6.844 1.00 31.02 H new ATOM 0 HD21 ASN A 42 9.616 -5.081 -8.965 1.00 63.05 H new ATOM 0 HD22 ASN A 42 8.932 -4.650 -7.394 1.00 63.05 H new ATOM 685 N VAL A 43 4.464 -7.600 -6.013 1.00 72.43 N ATOM 686 CA VAL A 43 3.668 -8.111 -4.890 1.00 51.25 C ATOM 687 C VAL A 43 4.299 -9.403 -4.360 1.00 63.50 C ATOM 688 O VAL A 43 3.981 -10.501 -4.822 1.00 52.43 O ATOM 689 CB VAL A 43 2.198 -8.392 -5.305 1.00 14.15 C ATOM 690 CG1 VAL A 43 1.370 -8.860 -4.107 1.00 31.52 C ATOM 691 CG2 VAL A 43 1.572 -7.159 -5.954 1.00 62.45 C ATOM 0 H VAL A 43 4.533 -8.247 -6.798 1.00 72.43 H new ATOM 0 HA VAL A 43 3.660 -7.346 -4.114 1.00 51.25 H new ATOM 0 HB VAL A 43 2.203 -9.195 -6.042 1.00 14.15 H new ATOM 0 HG11 VAL A 43 0.345 -9.050 -4.425 1.00 31.52 H new ATOM 0 HG12 VAL A 43 1.800 -9.777 -3.703 1.00 31.52 H new ATOM 0 HG13 VAL A 43 1.374 -8.088 -3.338 1.00 31.52 H new ATOM 0 HG21 VAL A 43 0.543 -7.380 -6.236 1.00 62.45 H new ATOM 0 HG22 VAL A 43 1.585 -6.330 -5.247 1.00 62.45 H new ATOM 0 HG23 VAL A 43 2.142 -6.887 -6.843 1.00 62.45 H new ATOM 933 N ILE A 58 -2.638 -10.679 -4.063 1.00 62.31 N ATOM 934 CA ILE A 58 -2.895 -9.418 -3.367 1.00 23.03 C ATOM 935 C ILE A 58 -4.040 -9.579 -2.355 1.00 71.04 C ATOM 936 O ILE A 58 -5.217 -9.589 -2.722 1.00 21.31 O ATOM 937 CB ILE A 58 -3.233 -8.271 -4.358 1.00 2.41 C ATOM 938 CG1 ILE A 58 -2.098 -8.093 -5.386 1.00 5.14 C ATOM 939 CG2 ILE A 58 -3.483 -6.965 -3.597 1.00 72.10 C ATOM 940 CD1 ILE A 58 -2.366 -7.021 -6.426 1.00 74.02 C ATOM 0 HA ILE A 58 -1.980 -9.153 -2.838 1.00 23.03 H new ATOM 0 HB ILE A 58 -4.143 -8.535 -4.897 1.00 2.41 H new ATOM 0 HG12 ILE A 58 -1.178 -7.848 -4.856 1.00 5.14 H new ATOM 0 HG13 ILE A 58 -1.930 -9.043 -5.894 1.00 5.14 H new ATOM 0 HG21 ILE A 58 -3.719 -6.171 -4.305 1.00 72.10 H new ATOM 0 HG22 ILE A 58 -4.319 -7.098 -2.910 1.00 72.10 H new ATOM 0 HG23 ILE A 58 -2.590 -6.696 -3.034 1.00 72.10 H new ATOM 0 HD11 ILE A 58 -1.520 -6.959 -7.111 1.00 74.02 H new ATOM 0 HD12 ILE A 58 -3.267 -7.273 -6.985 1.00 74.02 H new ATOM 0 HD13 ILE A 58 -2.503 -6.060 -5.931 1.00 74.02 H new ATOM 952 N THR A 59 -3.688 -9.732 -1.082 1.00 24.22 N ATOM 953 CA THR A 59 -4.685 -9.900 -0.017 1.00 0.21 C ATOM 954 C THR A 59 -4.268 -9.172 1.265 1.00 24.23 C ATOM 955 O THR A 59 -3.130 -8.719 1.397 1.00 20.32 O ATOM 956 CB THR A 59 -4.932 -11.395 0.309 1.00 10.12 C ATOM 957 OG1 THR A 59 -5.974 -11.520 1.295 1.00 73.12 O ATOM 958 CG2 THR A 59 -3.658 -12.068 0.813 1.00 0.25 C ATOM 0 H THR A 59 -2.721 -9.744 -0.758 1.00 24.22 H new ATOM 0 HA THR A 59 -5.610 -9.462 -0.393 1.00 0.21 H new ATOM 0 HB THR A 59 -5.241 -11.894 -0.610 1.00 10.12 H new ATOM 0 HG1 THR A 59 -6.124 -12.468 1.494 1.00 73.12 H new ATOM 0 HG21 THR A 59 -3.863 -13.116 1.033 1.00 0.25 H new ATOM 0 HG22 THR A 59 -2.885 -12.003 0.048 1.00 0.25 H new ATOM 0 HG23 THR A 59 -3.316 -11.567 1.718 1.00 0.25 H new ATOM 966 N ARG A 60 -5.193 -9.076 2.215 1.00 22.45 N ATOM 967 CA ARG A 60 -4.946 -8.361 3.470 1.00 31.52 C ATOM 968 C ARG A 60 -3.792 -8.995 4.271 1.00 34.34 C ATOM 969 O ARG A 60 -3.807 -10.193 4.561 1.00 71.04 O ATOM 970 CB ARG A 60 -6.221 -8.335 4.321 1.00 61.11 C ATOM 971 CG ARG A 60 -6.044 -7.628 5.661 1.00 43.21 C ATOM 972 CD ARG A 60 -7.315 -7.658 6.497 1.00 34.20 C ATOM 973 NE ARG A 60 -7.116 -7.016 7.795 1.00 74.42 N ATOM 974 CZ ARG A 60 -7.500 -7.519 8.935 1.00 23.43 C ATOM 975 NH1 ARG A 60 -8.093 -8.669 8.981 1.00 30.11 N ATOM 976 NH2 ARG A 60 -7.278 -6.868 10.030 1.00 55.53 N ATOM 0 H ARG A 60 -6.125 -9.485 2.142 1.00 22.45 H new ATOM 0 HA ARG A 60 -4.655 -7.341 3.218 1.00 31.52 H new ATOM 0 HB2 ARG A 60 -7.013 -7.839 3.760 1.00 61.11 H new ATOM 0 HB3 ARG A 60 -6.550 -9.359 4.500 1.00 61.11 H new ATOM 0 HG2 ARG A 60 -5.234 -8.102 6.216 1.00 43.21 H new ATOM 0 HG3 ARG A 60 -5.749 -6.593 5.488 1.00 43.21 H new ATOM 0 HD2 ARG A 60 -8.118 -7.153 5.959 1.00 34.20 H new ATOM 0 HD3 ARG A 60 -7.630 -8.691 6.645 1.00 34.20 H new ATOM 0 HE ARG A 60 -6.644 -6.112 7.810 1.00 74.42 H new ATOM 0 HH11 ARG A 60 -8.263 -9.190 8.121 1.00 30.11 H new ATOM 0 HH12 ARG A 60 -8.390 -9.054 9.878 1.00 30.11 H new ATOM 0 HH21 ARG A 60 -6.804 -5.965 9.999 1.00 55.53 H new ATOM 0 HH22 ARG A 60 -7.577 -7.257 10.924 1.00 55.53 H new ATOM 990 N GLY A 61 -2.804 -8.178 4.630 1.00 11.14 N ATOM 991 CA GLY A 61 -1.653 -8.663 5.389 1.00 23.13 C ATOM 992 C GLY A 61 -0.377 -8.730 4.557 1.00 51.43 C ATOM 993 O GLY A 61 0.731 -8.660 5.099 1.00 64.21 O ATOM 0 H GLY A 61 -2.777 -7.183 4.409 1.00 11.14 H new ATOM 0 HA2 GLY A 61 -1.488 -8.009 6.246 1.00 23.13 H new ATOM 0 HA3 GLY A 61 -1.876 -9.655 5.783 1.00 23.13 H new ATOM 997 N ALA A 62 -0.529 -8.858 3.240 1.00 31.14 N ATOM 998 CA ALA A 62 0.616 -8.943 2.328 1.00 21.33 C ATOM 999 C ALA A 62 1.207 -7.556 2.027 1.00 20.15 C ATOM 1000 O ALA A 62 0.474 -6.571 1.888 1.00 51.21 O ATOM 1001 CB ALA A 62 0.205 -9.638 1.033 1.00 33.21 C ATOM 0 H ALA A 62 -1.437 -8.905 2.777 1.00 31.14 H new ATOM 0 HA ALA A 62 1.391 -9.531 2.820 1.00 21.33 H new ATOM 0 HB1 ALA A 62 1.063 -9.696 0.363 1.00 33.21 H new ATOM 0 HB2 ALA A 62 -0.149 -10.644 1.257 1.00 33.21 H new ATOM 0 HB3 ALA A 62 -0.593 -9.071 0.553 1.00 33.21 H new ATOM 1007 N VAL A 63 2.531 -7.479 1.936 1.00 34.42 N ATOM 1008 CA VAL A 63 3.211 -6.214 1.636 1.00 31.30 C ATOM 1009 C VAL A 63 3.630 -6.126 0.158 1.00 15.34 C ATOM 1010 O VAL A 63 4.185 -7.071 -0.408 1.00 60.40 O ATOM 1011 CB VAL A 63 4.451 -5.999 2.543 1.00 25.55 C ATOM 1012 CG1 VAL A 63 4.031 -5.923 4.010 1.00 24.42 C ATOM 1013 CG2 VAL A 63 5.490 -7.102 2.329 1.00 4.32 C ATOM 0 H VAL A 63 3.157 -8.274 2.065 1.00 34.42 H new ATOM 0 HA VAL A 63 2.489 -5.423 1.839 1.00 31.30 H new ATOM 0 HB VAL A 63 4.914 -5.051 2.267 1.00 25.55 H new ATOM 0 HG11 VAL A 63 4.912 -5.772 4.633 1.00 24.42 H new ATOM 0 HG12 VAL A 63 3.342 -5.090 4.148 1.00 24.42 H new ATOM 0 HG13 VAL A 63 3.539 -6.853 4.296 1.00 24.42 H new ATOM 0 HG21 VAL A 63 6.348 -6.925 2.978 1.00 4.32 H new ATOM 0 HG22 VAL A 63 5.048 -8.069 2.568 1.00 4.32 H new ATOM 0 HG23 VAL A 63 5.815 -7.099 1.289 1.00 4.32 H new ATOM 1023 N VAL A 64 3.341 -4.987 -0.466 1.00 11.32 N ATOM 1024 CA VAL A 64 3.694 -4.754 -1.869 1.00 45.24 C ATOM 1025 C VAL A 64 4.781 -3.674 -2.010 1.00 1.13 C ATOM 1026 O VAL A 64 4.850 -2.728 -1.217 1.00 71.51 O ATOM 1027 CB VAL A 64 2.449 -4.338 -2.701 1.00 74.11 C ATOM 1028 CG1 VAL A 64 1.373 -5.422 -2.650 1.00 21.33 C ATOM 1029 CG2 VAL A 64 1.889 -2.998 -2.224 1.00 23.00 C ATOM 0 H VAL A 64 2.860 -4.205 -0.021 1.00 11.32 H new ATOM 0 HA VAL A 64 4.084 -5.696 -2.253 1.00 45.24 H new ATOM 0 HB VAL A 64 2.766 -4.220 -3.737 1.00 74.11 H new ATOM 0 HG11 VAL A 64 0.512 -5.108 -3.240 1.00 21.33 H new ATOM 0 HG12 VAL A 64 1.772 -6.351 -3.058 1.00 21.33 H new ATOM 0 HG13 VAL A 64 1.066 -5.582 -1.616 1.00 21.33 H new ATOM 0 HG21 VAL A 64 1.019 -2.733 -2.824 1.00 23.00 H new ATOM 0 HG22 VAL A 64 1.597 -3.078 -1.177 1.00 23.00 H new ATOM 0 HG23 VAL A 64 2.652 -2.226 -2.330 1.00 23.00 H new ATOM 1039 N GLU A 65 5.637 -3.829 -3.015 1.00 50.21 N ATOM 1040 CA GLU A 65 6.667 -2.833 -3.321 1.00 55.14 C ATOM 1041 C GLU A 65 6.124 -1.794 -4.313 1.00 73.02 C ATOM 1042 O GLU A 65 5.842 -2.120 -5.466 1.00 43.02 O ATOM 1043 CB GLU A 65 7.913 -3.519 -3.904 1.00 3.35 C ATOM 1044 CG GLU A 65 9.038 -2.553 -4.269 1.00 74.23 C ATOM 1045 CD GLU A 65 10.226 -3.239 -4.933 1.00 30.22 C ATOM 1046 OE1 GLU A 65 10.076 -3.722 -6.078 1.00 61.43 O ATOM 1047 OE2 GLU A 65 11.316 -3.293 -4.325 1.00 14.51 O ATOM 0 H GLU A 65 5.640 -4.638 -3.636 1.00 50.21 H new ATOM 0 HA GLU A 65 6.945 -2.325 -2.398 1.00 55.14 H new ATOM 0 HB2 GLU A 65 8.289 -4.243 -3.181 1.00 3.35 H new ATOM 0 HB3 GLU A 65 7.625 -4.078 -4.794 1.00 3.35 H new ATOM 0 HG2 GLU A 65 8.648 -1.787 -4.939 1.00 74.23 H new ATOM 0 HG3 GLU A 65 9.378 -2.044 -3.367 1.00 74.23 H new ATOM 1054 N THR A 66 5.966 -0.553 -3.857 1.00 30.43 N ATOM 1055 CA THR A 66 5.409 0.529 -4.692 1.00 12.11 C ATOM 1056 C THR A 66 6.444 1.627 -4.956 1.00 12.43 C ATOM 1057 O THR A 66 7.544 1.603 -4.410 1.00 25.20 O ATOM 1058 CB THR A 66 4.173 1.188 -4.026 1.00 52.31 C ATOM 1059 OG1 THR A 66 4.574 1.937 -2.869 1.00 12.44 O ATOM 1060 CG2 THR A 66 3.143 0.142 -3.616 1.00 53.11 C ATOM 0 H THR A 66 6.215 -0.263 -2.911 1.00 30.43 H new ATOM 0 HA THR A 66 5.116 0.062 -5.632 1.00 12.11 H new ATOM 0 HB THR A 66 3.719 1.856 -4.758 1.00 52.31 H new ATOM 0 HG1 THR A 66 5.129 1.373 -2.290 1.00 12.44 H new ATOM 0 HG21 THR A 66 2.289 0.635 -3.152 1.00 53.11 H new ATOM 0 HG22 THR A 66 2.811 -0.407 -4.497 1.00 53.11 H new ATOM 0 HG23 THR A 66 3.592 -0.551 -2.905 1.00 53.11 H new ATOM 1068 N ASN A 67 6.076 2.599 -5.788 1.00 12.41 N ATOM 1069 CA ASN A 67 6.932 3.763 -6.057 1.00 41.43 C ATOM 1070 C ASN A 67 7.168 4.597 -4.780 1.00 41.24 C ATOM 1071 O ASN A 67 8.222 5.221 -4.613 1.00 4.34 O ATOM 1072 CB ASN A 67 6.298 4.635 -7.151 1.00 72.14 C ATOM 1073 CG ASN A 67 4.894 5.096 -6.788 1.00 31.23 C ATOM 1074 OD1 ASN A 67 4.165 4.407 -6.089 1.00 33.14 O ATOM 1075 ND2 ASN A 67 4.497 6.257 -7.270 1.00 70.32 N ATOM 0 H ASN A 67 5.189 2.608 -6.291 1.00 12.41 H new ATOM 0 HA ASN A 67 7.901 3.399 -6.400 1.00 41.43 H new ATOM 0 HB2 ASN A 67 6.929 5.506 -7.328 1.00 72.14 H new ATOM 0 HB3 ASN A 67 6.262 4.073 -8.084 1.00 72.14 H new ATOM 0 HD21 ASN A 67 3.560 6.602 -7.062 1.00 70.32 H new ATOM 0 HD22 ASN A 67 5.127 6.811 -7.851 1.00 70.32 H new ATOM 1082 N LEU A 68 6.172 4.612 -3.891 1.00 0.32 N ATOM 1083 CA LEU A 68 6.281 5.311 -2.601 1.00 2.32 C ATOM 1084 C LEU A 68 7.008 4.451 -1.555 1.00 52.13 C ATOM 1085 O LEU A 68 7.493 4.963 -0.544 1.00 41.33 O ATOM 1086 CB LEU A 68 4.887 5.696 -2.077 1.00 33.42 C ATOM 1087 CG LEU A 68 4.098 6.694 -2.948 1.00 53.21 C ATOM 1088 CD1 LEU A 68 2.735 6.997 -2.327 1.00 54.34 C ATOM 1089 CD2 LEU A 68 4.889 7.986 -3.152 1.00 62.13 C ATOM 0 H LEU A 68 5.276 4.147 -4.039 1.00 0.32 H new ATOM 0 HA LEU A 68 6.866 6.215 -2.768 1.00 2.32 H new ATOM 0 HB2 LEU A 68 4.295 4.787 -1.971 1.00 33.42 H new ATOM 0 HB3 LEU A 68 4.999 6.121 -1.080 1.00 33.42 H new ATOM 0 HG LEU A 68 3.938 6.233 -3.923 1.00 53.21 H new ATOM 0 HD11 LEU A 68 2.196 7.703 -2.959 1.00 54.34 H new ATOM 0 HD12 LEU A 68 2.161 6.075 -2.242 1.00 54.34 H new ATOM 0 HD13 LEU A 68 2.875 7.430 -1.336 1.00 54.34 H new ATOM 0 HD21 LEU A 68 4.311 8.673 -3.770 1.00 62.13 H new ATOM 0 HD22 LEU A 68 5.088 8.447 -2.185 1.00 62.13 H new ATOM 0 HD23 LEU A 68 5.833 7.760 -3.647 1.00 62.13 H new ATOM 1101 N GLY A 69 7.072 3.141 -1.795 1.00 1.52 N ATOM 1102 CA GLY A 69 7.765 2.246 -0.876 1.00 52.13 C ATOM 1103 C GLY A 69 6.966 0.999 -0.509 1.00 74.43 C ATOM 1104 O GLY A 69 6.154 0.511 -1.291 1.00 25.24 O ATOM 0 H GLY A 69 6.658 2.683 -2.607 1.00 1.52 H new ATOM 0 HA2 GLY A 69 8.710 1.941 -1.325 1.00 52.13 H new ATOM 0 HA3 GLY A 69 8.006 2.793 0.036 1.00 52.13 H new ATOM 1108 N ASN A 70 7.199 0.484 0.695 1.00 23.20 N ATOM 1109 CA ASN A 70 6.552 -0.749 1.159 1.00 73.45 C ATOM 1110 C ASN A 70 5.154 -0.463 1.727 1.00 10.04 C ATOM 1111 O ASN A 70 5.010 0.284 2.695 1.00 41.20 O ATOM 1112 CB ASN A 70 7.428 -1.413 2.223 1.00 31.02 C ATOM 1113 CG ASN A 70 8.866 -1.585 1.761 1.00 65.31 C ATOM 1114 OD1 ASN A 70 9.798 -1.490 2.549 1.00 72.21 O ATOM 1115 ND2 ASN A 70 9.064 -1.860 0.485 1.00 30.34 N ATOM 0 H ASN A 70 7.835 0.902 1.374 1.00 23.20 H new ATOM 0 HA ASN A 70 6.435 -1.421 0.309 1.00 73.45 H new ATOM 0 HB2 ASN A 70 7.410 -0.812 3.132 1.00 31.02 H new ATOM 0 HB3 ASN A 70 7.011 -2.388 2.477 1.00 31.02 H new ATOM 0 HD21 ASN A 70 10.012 -1.999 0.134 1.00 30.34 H new ATOM 0 HD22 ASN A 70 8.269 -1.934 -0.150 1.00 30.34 H new ATOM 1122 N VAL A 71 4.129 -1.055 1.121 1.00 31.32 N ATOM 1123 CA VAL A 71 2.739 -0.829 1.542 1.00 51.51 C ATOM 1124 C VAL A 71 2.033 -2.153 1.893 1.00 45.23 C ATOM 1125 O VAL A 71 1.960 -3.060 1.069 1.00 15.32 O ATOM 1126 CB VAL A 71 1.937 -0.102 0.429 1.00 35.43 C ATOM 1127 CG1 VAL A 71 0.512 0.205 0.882 1.00 73.02 C ATOM 1128 CG2 VAL A 71 2.653 1.175 -0.007 1.00 2.24 C ATOM 0 H VAL A 71 4.229 -1.697 0.335 1.00 31.32 H new ATOM 0 HA VAL A 71 2.772 -0.203 2.434 1.00 51.51 H new ATOM 0 HB VAL A 71 1.876 -0.772 -0.429 1.00 35.43 H new ATOM 0 HG11 VAL A 71 -0.023 0.714 0.080 1.00 73.02 H new ATOM 0 HG12 VAL A 71 -0.000 -0.725 1.127 1.00 73.02 H new ATOM 0 HG13 VAL A 71 0.540 0.846 1.763 1.00 73.02 H new ATOM 0 HG21 VAL A 71 2.074 1.669 -0.787 1.00 2.24 H new ATOM 0 HG22 VAL A 71 2.755 1.844 0.847 1.00 2.24 H new ATOM 0 HG23 VAL A 71 3.641 0.925 -0.392 1.00 2.24 H new ATOM 1138 N ARG A 72 1.516 -2.260 3.118 1.00 3.12 N ATOM 1139 CA ARG A 72 0.819 -3.478 3.561 1.00 51.53 C ATOM 1140 C ARG A 72 -0.691 -3.394 3.281 1.00 60.41 C ATOM 1141 O ARG A 72 -1.385 -2.557 3.855 1.00 1.30 O ATOM 1142 CB ARG A 72 1.050 -3.707 5.058 1.00 25.13 C ATOM 1143 CG ARG A 72 0.489 -5.033 5.570 1.00 63.44 C ATOM 1144 CD ARG A 72 0.798 -5.249 7.048 1.00 11.21 C ATOM 1145 NE ARG A 72 2.238 -5.330 7.307 1.00 24.12 N ATOM 1146 CZ ARG A 72 2.806 -4.995 8.439 1.00 43.23 C ATOM 1147 NH1 ARG A 72 2.104 -4.515 9.416 1.00 22.34 N ATOM 1148 NH2 ARG A 72 4.083 -5.116 8.589 1.00 44.40 N ATOM 0 H ARG A 72 1.564 -1.523 3.822 1.00 3.12 H new ATOM 0 HA ARG A 72 1.228 -4.316 2.996 1.00 51.53 H new ATOM 0 HB2 ARG A 72 2.120 -3.673 5.261 1.00 25.13 H new ATOM 0 HB3 ARG A 72 0.594 -2.890 5.616 1.00 25.13 H new ATOM 0 HG2 ARG A 72 -0.590 -5.053 5.418 1.00 63.44 H new ATOM 0 HG3 ARG A 72 0.908 -5.854 4.988 1.00 63.44 H new ATOM 0 HD2 ARG A 72 0.371 -4.432 7.630 1.00 11.21 H new ATOM 0 HD3 ARG A 72 0.317 -6.167 7.387 1.00 11.21 H new ATOM 0 HE ARG A 72 2.838 -5.670 6.556 1.00 24.12 H new ATOM 0 HH11 ARG A 72 1.097 -4.394 9.309 1.00 22.34 H new ATOM 0 HH12 ARG A 72 2.558 -4.258 10.292 1.00 22.34 H new ATOM 0 HH21 ARG A 72 4.655 -5.474 7.824 1.00 44.40 H new ATOM 0 HH22 ARG A 72 4.520 -4.854 9.473 1.00 44.40 H new ATOM 1162 N VAL A 73 -1.191 -4.277 2.415 1.00 40.44 N ATOM 1163 CA VAL A 73 -2.608 -4.272 2.011 1.00 65.34 C ATOM 1164 C VAL A 73 -3.557 -4.537 3.198 1.00 53.20 C ATOM 1165 O VAL A 73 -3.336 -5.454 3.995 1.00 74.11 O ATOM 1166 CB VAL A 73 -2.874 -5.330 0.909 1.00 40.34 C ATOM 1167 CG1 VAL A 73 -4.342 -5.319 0.474 1.00 52.10 C ATOM 1168 CG2 VAL A 73 -1.953 -5.108 -0.292 1.00 0.43 C ATOM 0 H VAL A 73 -0.636 -5.011 1.975 1.00 40.44 H new ATOM 0 HA VAL A 73 -2.812 -3.274 1.623 1.00 65.34 H new ATOM 0 HB VAL A 73 -2.656 -6.311 1.331 1.00 40.34 H new ATOM 0 HG11 VAL A 73 -4.498 -6.071 -0.299 1.00 52.10 H new ATOM 0 HG12 VAL A 73 -4.977 -5.543 1.331 1.00 52.10 H new ATOM 0 HG13 VAL A 73 -4.597 -4.335 0.080 1.00 52.10 H new ATOM 0 HG21 VAL A 73 -2.158 -5.862 -1.052 1.00 0.43 H new ATOM 0 HG22 VAL A 73 -2.130 -4.116 -0.708 1.00 0.43 H new ATOM 0 HG23 VAL A 73 -0.914 -5.187 0.027 1.00 0.43 H new ATOM 1178 N THR A 74 -4.618 -3.731 3.300 1.00 42.00 N ATOM 1179 CA THR A 74 -5.613 -3.862 4.379 1.00 11.33 C ATOM 1180 C THR A 74 -7.017 -4.172 3.831 1.00 33.33 C ATOM 1181 O THR A 74 -7.559 -5.255 4.058 1.00 23.12 O ATOM 1182 CB THR A 74 -5.692 -2.573 5.242 1.00 61.35 C ATOM 1183 OG1 THR A 74 -6.058 -1.446 4.425 1.00 15.41 O ATOM 1184 CG2 THR A 74 -4.362 -2.292 5.932 1.00 40.22 C ATOM 0 H THR A 74 -4.814 -2.974 2.645 1.00 42.00 H new ATOM 0 HA THR A 74 -5.279 -4.695 4.998 1.00 11.33 H new ATOM 0 HB THR A 74 -6.454 -2.730 6.006 1.00 61.35 H new ATOM 0 HG1 THR A 74 -6.106 -0.641 4.981 1.00 15.41 H new ATOM 0 HG21 THR A 74 -4.447 -1.384 6.529 1.00 40.22 H new ATOM 0 HG22 THR A 74 -4.104 -3.130 6.580 1.00 40.22 H new ATOM 0 HG23 THR A 74 -3.583 -2.161 5.181 1.00 40.22 H new ATOM 1192 N SER A 75 -7.604 -3.210 3.117 1.00 54.14 N ATOM 1193 CA SER A 75 -8.946 -3.375 2.530 1.00 34.52 C ATOM 1194 C SER A 75 -8.970 -4.486 1.467 1.00 3.31 C ATOM 1195 O SER A 75 -8.101 -4.545 0.598 1.00 34.42 O ATOM 1196 CB SER A 75 -9.431 -2.052 1.906 1.00 3.14 C ATOM 1197 OG SER A 75 -9.543 -1.022 2.881 1.00 31.52 O ATOM 0 H SER A 75 -7.174 -2.304 2.928 1.00 54.14 H new ATOM 0 HA SER A 75 -9.618 -3.662 3.339 1.00 34.52 H new ATOM 0 HB2 SER A 75 -8.736 -1.741 1.126 1.00 3.14 H new ATOM 0 HB3 SER A 75 -10.398 -2.208 1.428 1.00 3.14 H new ATOM 0 HG SER A 75 -9.851 -0.197 2.451 1.00 31.52 H new ATOM 1284 N VAL A 82 -11.330 -0.820 -4.745 1.00 14.44 N ATOM 1285 CA VAL A 82 -9.912 -0.511 -4.940 1.00 60.32 C ATOM 1286 C VAL A 82 -9.050 -1.153 -3.833 1.00 41.12 C ATOM 1287 O VAL A 82 -9.560 -1.543 -2.781 1.00 60.50 O ATOM 1288 CB VAL A 82 -9.691 1.027 -4.968 1.00 40.25 C ATOM 1289 CG1 VAL A 82 -10.087 1.655 -3.636 1.00 44.43 C ATOM 1290 CG2 VAL A 82 -8.247 1.378 -5.332 1.00 41.35 C ATOM 0 HA VAL A 82 -9.604 -0.928 -5.899 1.00 60.32 H new ATOM 0 HB VAL A 82 -10.335 1.441 -5.744 1.00 40.25 H new ATOM 0 HG11 VAL A 82 -9.924 2.732 -3.679 1.00 44.43 H new ATOM 0 HG12 VAL A 82 -11.140 1.455 -3.438 1.00 44.43 H new ATOM 0 HG13 VAL A 82 -9.480 1.228 -2.838 1.00 44.43 H new ATOM 0 HG21 VAL A 82 -8.127 2.461 -5.342 1.00 41.35 H new ATOM 0 HG22 VAL A 82 -7.571 0.945 -4.595 1.00 41.35 H new ATOM 0 HG23 VAL A 82 -8.013 0.978 -6.318 1.00 41.35 H new ATOM 1300 N ILE A 83 -7.752 -1.287 -4.093 1.00 2.23 N ATOM 1301 CA ILE A 83 -6.818 -1.883 -3.130 1.00 3.35 C ATOM 1302 C ILE A 83 -6.183 -0.809 -2.229 1.00 74.34 C ATOM 1303 O ILE A 83 -5.625 0.170 -2.721 1.00 44.20 O ATOM 1304 CB ILE A 83 -5.696 -2.657 -3.869 1.00 43.44 C ATOM 1305 CG1 ILE A 83 -6.311 -3.680 -4.841 1.00 61.03 C ATOM 1306 CG2 ILE A 83 -4.764 -3.345 -2.868 1.00 50.35 C ATOM 1307 CD1 ILE A 83 -5.296 -4.359 -5.737 1.00 73.24 C ATOM 0 H ILE A 83 -7.317 -0.990 -4.967 1.00 2.23 H new ATOM 0 HA ILE A 83 -7.388 -2.572 -2.506 1.00 3.35 H new ATOM 0 HB ILE A 83 -5.102 -1.947 -4.445 1.00 43.44 H new ATOM 0 HG12 ILE A 83 -6.841 -4.440 -4.267 1.00 61.03 H new ATOM 0 HG13 ILE A 83 -7.051 -3.177 -5.463 1.00 61.03 H new ATOM 0 HG21 ILE A 83 -3.984 -3.882 -3.407 1.00 50.35 H new ATOM 0 HG22 ILE A 83 -4.308 -2.596 -2.221 1.00 50.35 H new ATOM 0 HG23 ILE A 83 -5.336 -4.048 -2.262 1.00 50.35 H new ATOM 0 HD11 ILE A 83 -5.805 -5.065 -6.393 1.00 73.24 H new ATOM 0 HD12 ILE A 83 -4.783 -3.609 -6.339 1.00 73.24 H new ATOM 0 HD13 ILE A 83 -4.569 -4.892 -5.124 1.00 73.24 H new ATOM 1319 N ASN A 84 -6.268 -0.995 -0.912 1.00 62.21 N ATOM 1320 CA ASN A 84 -5.697 -0.040 0.052 1.00 31.42 C ATOM 1321 C ASN A 84 -4.625 -0.704 0.928 1.00 12.25 C ATOM 1322 O ASN A 84 -4.617 -1.923 1.098 1.00 3.13 O ATOM 1323 CB ASN A 84 -6.801 0.541 0.946 1.00 64.23 C ATOM 1324 CG ASN A 84 -7.795 1.405 0.186 1.00 21.44 C ATOM 1325 OD1 ASN A 84 -8.039 1.212 -0.997 1.00 62.04 O ATOM 1326 ND2 ASN A 84 -8.369 2.377 0.862 1.00 73.41 N ATOM 0 H ASN A 84 -6.727 -1.798 -0.482 1.00 62.21 H new ATOM 0 HA ASN A 84 -5.229 0.763 -0.518 1.00 31.42 H new ATOM 0 HB2 ASN A 84 -7.336 -0.277 1.430 1.00 64.23 H new ATOM 0 HB3 ASN A 84 -6.344 1.135 1.737 1.00 64.23 H new ATOM 0 HD21 ASN A 84 -9.037 2.994 0.400 1.00 73.41 H new ATOM 0 HD22 ASN A 84 -8.146 2.514 1.848 1.00 73.41 H new ATOM 1333 N GLY A 85 -3.730 0.108 1.491 1.00 0.23 N ATOM 1334 CA GLY A 85 -2.685 -0.413 2.367 1.00 30.00 C ATOM 1335 C GLY A 85 -2.019 0.664 3.226 1.00 22.25 C ATOM 1336 O GLY A 85 -2.348 1.839 3.119 1.00 1.34 O ATOM 0 H GLY A 85 -3.708 1.119 1.357 1.00 0.23 H new ATOM 0 HA2 GLY A 85 -3.114 -1.174 3.019 1.00 30.00 H new ATOM 0 HA3 GLY A 85 -1.925 -0.905 1.760 1.00 30.00 H new ATOM 1340 N VAL A 86 -1.081 0.258 4.085 1.00 50.12 N ATOM 1341 CA VAL A 86 -0.366 1.199 4.971 1.00 71.34 C ATOM 1342 C VAL A 86 1.114 1.343 4.570 1.00 12.11 C ATOM 1343 O VAL A 86 1.775 0.356 4.247 1.00 50.24 O ATOM 1344 CB VAL A 86 -0.431 0.740 6.454 1.00 61.12 C ATOM 1345 CG1 VAL A 86 -0.011 1.868 7.397 1.00 10.12 C ATOM 1346 CG2 VAL A 86 -1.822 0.219 6.804 1.00 63.43 C ATOM 0 H VAL A 86 -0.794 -0.715 4.191 1.00 50.12 H new ATOM 0 HA VAL A 86 -0.865 2.162 4.863 1.00 71.34 H new ATOM 0 HB VAL A 86 0.275 -0.081 6.583 1.00 61.12 H new ATOM 0 HG11 VAL A 86 -0.066 1.519 8.428 1.00 10.12 H new ATOM 0 HG12 VAL A 86 1.011 2.170 7.170 1.00 10.12 H new ATOM 0 HG13 VAL A 86 -0.679 2.719 7.266 1.00 10.12 H new ATOM 0 HG21 VAL A 86 -1.841 -0.096 7.847 1.00 63.43 H new ATOM 0 HG22 VAL A 86 -2.556 1.010 6.650 1.00 63.43 H new ATOM 0 HG23 VAL A 86 -2.064 -0.630 6.165 1.00 63.43 H new ATOM 1356 N LEU A 87 1.629 2.574 4.610 1.00 50.23 N ATOM 1357 CA LEU A 87 3.033 2.852 4.254 1.00 13.14 C ATOM 1358 C LEU A 87 3.981 2.538 5.425 1.00 3.22 C ATOM 1359 O LEU A 87 3.925 3.178 6.472 1.00 52.42 O ATOM 1360 CB LEU A 87 3.189 4.322 3.840 1.00 43.02 C ATOM 1361 CG LEU A 87 4.594 4.731 3.354 1.00 51.30 C ATOM 1362 CD1 LEU A 87 4.994 3.938 2.108 1.00 52.12 C ATOM 1363 CD2 LEU A 87 4.649 6.236 3.084 1.00 23.41 C ATOM 0 H LEU A 87 1.098 3.400 4.885 1.00 50.23 H new ATOM 0 HA LEU A 87 3.301 2.207 3.417 1.00 13.14 H new ATOM 0 HB2 LEU A 87 2.473 4.535 3.046 1.00 43.02 H new ATOM 0 HB3 LEU A 87 2.920 4.951 4.689 1.00 43.02 H new ATOM 0 HG LEU A 87 5.310 4.498 4.142 1.00 51.30 H new ATOM 0 HD11 LEU A 87 5.989 4.245 1.785 1.00 52.12 H new ATOM 0 HD12 LEU A 87 5.001 2.873 2.341 1.00 52.12 H new ATOM 0 HD13 LEU A 87 4.278 4.130 1.309 1.00 52.12 H new ATOM 0 HD21 LEU A 87 5.647 6.508 2.742 1.00 23.41 H new ATOM 0 HD22 LEU A 87 3.919 6.495 2.317 1.00 23.41 H new ATOM 0 HD23 LEU A 87 4.419 6.779 4.001 1.00 23.41 H new ATOM 1375 N ILE A 88 4.859 1.556 5.233 1.00 65.14 N ATOM 1376 CA ILE A 88 5.782 1.106 6.289 1.00 22.33 C ATOM 1377 C ILE A 88 7.176 0.769 5.724 1.00 43.53 C ATOM 1378 O ILE A 88 7.498 1.112 4.584 1.00 13.21 O ATOM 1379 CB ILE A 88 5.213 -0.141 7.015 1.00 54.11 C ATOM 1380 CG1 ILE A 88 4.970 -1.270 5.998 1.00 22.40 C ATOM 1381 CG2 ILE A 88 3.934 0.207 7.778 1.00 40.44 C ATOM 1382 CD1 ILE A 88 4.129 -2.413 6.527 1.00 2.23 C ATOM 0 H ILE A 88 4.956 1.050 4.353 1.00 65.14 H new ATOM 0 HA ILE A 88 5.884 1.929 6.996 1.00 22.33 H new ATOM 0 HB ILE A 88 5.942 -0.487 7.747 1.00 54.11 H new ATOM 0 HG12 ILE A 88 4.482 -0.852 5.118 1.00 22.40 H new ATOM 0 HG13 ILE A 88 5.933 -1.663 5.672 1.00 22.40 H new ATOM 0 HG21 ILE A 88 3.555 -0.684 8.278 1.00 40.44 H new ATOM 0 HG22 ILE A 88 4.151 0.975 8.520 1.00 40.44 H new ATOM 0 HG23 ILE A 88 3.184 0.578 7.080 1.00 40.44 H new ATOM 0 HD11 ILE A 88 4.006 -3.165 5.748 1.00 2.23 H new ATOM 0 HD12 ILE A 88 4.624 -2.861 7.389 1.00 2.23 H new ATOM 0 HD13 ILE A 88 3.151 -2.037 6.826 1.00 2.23 H new ATOM 1394 N ARG A 89 8.005 0.103 6.531 1.00 31.24 N ATOM 1395 CA ARG A 89 9.353 -0.307 6.109 1.00 53.11 C ATOM 1396 C ARG A 89 9.541 -1.829 6.240 1.00 13.33 C ATOM 1397 O ARG A 89 9.776 -2.345 7.336 1.00 71.23 O ATOM 1398 CB ARG A 89 10.422 0.422 6.941 1.00 24.41 C ATOM 1399 CG ARG A 89 10.478 1.931 6.722 1.00 32.55 C ATOM 1400 CD ARG A 89 10.957 2.279 5.316 1.00 62.11 C ATOM 1401 NE ARG A 89 11.073 3.720 5.115 1.00 73.24 N ATOM 1402 CZ ARG A 89 11.845 4.279 4.223 1.00 14.14 C ATOM 1403 NH1 ARG A 89 12.585 3.553 3.443 1.00 33.20 N ATOM 1404 NH2 ARG A 89 11.884 5.567 4.126 1.00 24.53 N ATOM 0 H ARG A 89 7.768 -0.167 7.486 1.00 31.24 H new ATOM 0 HA ARG A 89 9.467 -0.035 5.060 1.00 53.11 H new ATOM 0 HB2 ARG A 89 10.236 0.228 7.997 1.00 24.41 H new ATOM 0 HB3 ARG A 89 11.398 -0.002 6.706 1.00 24.41 H new ATOM 0 HG2 ARG A 89 9.489 2.360 6.886 1.00 32.55 H new ATOM 0 HG3 ARG A 89 11.146 2.381 7.456 1.00 32.55 H new ATOM 0 HD2 ARG A 89 11.924 1.810 5.137 1.00 62.11 H new ATOM 0 HD3 ARG A 89 10.262 1.866 4.585 1.00 62.11 H new ATOM 0 HE ARG A 89 10.514 4.331 5.711 1.00 73.24 H new ATOM 0 HH11 ARG A 89 12.567 2.536 3.524 1.00 33.20 H new ATOM 0 HH12 ARG A 89 13.185 3.999 2.749 1.00 33.20 H new ATOM 0 HH21 ARG A 89 11.313 6.143 4.745 1.00 24.53 H new ATOM 0 HH22 ARG A 89 12.486 6.008 3.430 1.00 24.53 H new