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=-0.00657 USER MOD Set 1.2: A 75 SER OG : rot -170:sc= -0.417 USER MOD Set 2.1: A 26 ASN : amide:sc= 0.556 K(o=0.75,f=-1.1) USER MOD Set 2.2: A 84 ASN : amide:sc= 0.193 K(o=0.75,f=-5.9!) USER MOD Single : A 23 THR OG1 : rot 112:sc= 1.28 USER MOD Single : A 32 THR OG1 : rot -146:sc= -1.83! USER MOD Single : A 34 LYS NZ :NH3+ 145:sc= 1.28 (180deg=0.484) USER MOD Single : A 42 ASN : amide:sc= -1.88 K(o=-1.9,f=-0.46) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 66 THR OG1 : rot -44:sc= 1.33 USER MOD Single : A 67 ASN : amide:sc= 0.38 K(o=0.38,f=-8.7!) USER MOD Single : A 70 ASN : amide:sc= -1.67 K(o=-1.7,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -1.608 -0.811 -12.068 1.00 42.01 N ATOM 367 CA THR A 23 -1.449 -1.281 -10.689 1.00 14.23 C ATOM 368 C THR A 23 -1.190 -0.116 -9.728 1.00 35.24 C ATOM 369 O THR A 23 -0.116 0.488 -9.733 1.00 43.11 O ATOM 370 CB THR A 23 -0.295 -2.303 -10.558 1.00 53.34 C ATOM 371 OG1 THR A 23 0.920 -1.750 -11.079 1.00 43.14 O ATOM 372 CG2 THR A 23 -0.617 -3.602 -11.289 1.00 65.42 C ATOM 0 HA THR A 23 -2.386 -1.770 -10.423 1.00 14.23 H new ATOM 0 HB THR A 23 -0.170 -2.525 -9.498 1.00 53.34 H new ATOM 0 HG1 THR A 23 1.554 -1.605 -10.346 1.00 43.14 H new ATOM 0 HG21 THR A 23 0.214 -4.298 -11.177 1.00 65.42 H new ATOM 0 HG22 THR A 23 -1.519 -4.043 -10.866 1.00 65.42 H new ATOM 0 HG23 THR A 23 -0.776 -3.394 -12.347 1.00 65.42 H new ATOM 380 N ARG A 24 -2.174 0.160 -8.877 1.00 43.21 N ATOM 381 CA ARG A 24 -2.110 1.267 -7.915 1.00 31.25 C ATOM 382 C ARG A 24 -2.970 0.961 -6.682 1.00 4.42 C ATOM 383 O ARG A 24 -3.952 0.222 -6.767 1.00 73.14 O ATOM 384 CB ARG A 24 -2.562 2.585 -8.577 1.00 21.21 C ATOM 385 CG ARG A 24 -1.574 3.107 -9.622 1.00 32.41 C ATOM 386 CD ARG A 24 -2.086 4.328 -10.376 1.00 44.01 C ATOM 387 NE ARG A 24 -1.099 4.800 -11.349 1.00 11.02 N ATOM 388 CZ ARG A 24 -1.364 5.133 -12.582 1.00 15.02 C ATOM 389 NH1 ARG A 24 -2.570 5.072 -13.048 1.00 1.11 N ATOM 390 NH2 ARG A 24 -0.407 5.521 -13.354 1.00 33.44 N ATOM 0 H ARG A 24 -3.041 -0.375 -8.831 1.00 43.21 H new ATOM 0 HA ARG A 24 -1.075 1.381 -7.591 1.00 31.25 H new ATOM 0 HB2 ARG A 24 -3.533 2.432 -9.049 1.00 21.21 H new ATOM 0 HB3 ARG A 24 -2.698 3.343 -7.806 1.00 21.21 H new ATOM 0 HG2 ARG A 24 -0.635 3.360 -9.130 1.00 32.41 H new ATOM 0 HG3 ARG A 24 -1.357 2.312 -10.336 1.00 32.41 H new ATOM 0 HD2 ARG A 24 -3.016 4.079 -10.888 1.00 44.01 H new ATOM 0 HD3 ARG A 24 -2.315 5.126 -9.669 1.00 44.01 H new ATOM 0 HE ARG A 24 -0.130 4.874 -11.039 1.00 11.02 H new ATOM 0 HH11 ARG A 24 -3.333 4.759 -12.448 1.00 1.11 H new ATOM 0 HH12 ARG A 24 -2.757 5.337 -14.015 1.00 1.11 H new ATOM 0 HH21 ARG A 24 0.548 5.566 -12.999 1.00 33.44 H new ATOM 0 HH22 ARG A 24 -0.605 5.783 -14.320 1.00 33.44 H new ATOM 404 N ILE A 25 -2.593 1.526 -5.539 1.00 63.21 N ATOM 405 CA ILE A 25 -3.254 1.218 -4.266 1.00 31.32 C ATOM 406 C ILE A 25 -3.481 2.478 -3.409 1.00 24.12 C ATOM 407 O ILE A 25 -2.640 3.379 -3.367 1.00 11.22 O ATOM 408 CB ILE A 25 -2.424 0.174 -3.464 1.00 52.40 C ATOM 409 CG1 ILE A 25 -3.044 -0.094 -2.080 1.00 32.21 C ATOM 410 CG2 ILE A 25 -0.969 0.627 -3.330 1.00 31.43 C ATOM 411 CD1 ILE A 25 -2.349 -1.191 -1.299 1.00 74.14 C ATOM 0 H ILE A 25 -1.832 2.201 -5.464 1.00 63.21 H new ATOM 0 HA ILE A 25 -4.232 0.801 -4.504 1.00 31.32 H new ATOM 0 HB ILE A 25 -2.442 -0.763 -4.021 1.00 52.40 H new ATOM 0 HG12 ILE A 25 -3.018 0.826 -1.497 1.00 32.21 H new ATOM 0 HG13 ILE A 25 -4.093 -0.361 -2.208 1.00 32.21 H new ATOM 0 HG21 ILE A 25 -0.407 -0.117 -2.766 1.00 31.43 H new ATOM 0 HG22 ILE A 25 -0.530 0.739 -4.321 1.00 31.43 H new ATOM 0 HG23 ILE A 25 -0.932 1.583 -2.807 1.00 31.43 H new ATOM 0 HD11 ILE A 25 -2.843 -1.321 -0.336 1.00 74.14 H new ATOM 0 HD12 ILE A 25 -2.397 -2.124 -1.860 1.00 74.14 H new ATOM 0 HD13 ILE A 25 -1.306 -0.918 -1.138 1.00 74.14 H new ATOM 423 N ASN A 26 -4.637 2.535 -2.746 1.00 55.11 N ATOM 424 CA ASN A 26 -4.946 3.611 -1.800 1.00 62.14 C ATOM 425 C ASN A 26 -4.153 3.415 -0.500 1.00 73.04 C ATOM 426 O ASN A 26 -4.494 2.564 0.326 1.00 41.34 O ATOM 427 CB ASN A 26 -6.448 3.624 -1.492 1.00 2.51 C ATOM 428 CG ASN A 26 -7.302 3.784 -2.736 1.00 25.22 C ATOM 429 OD1 ASN A 26 -6.933 4.479 -3.677 1.00 63.12 O ATOM 430 ND2 ASN A 26 -8.437 3.118 -2.765 1.00 63.50 N ATOM 0 H ASN A 26 -5.380 1.844 -2.847 1.00 55.11 H new ATOM 0 HA ASN A 26 -4.664 4.564 -2.249 1.00 62.14 H new ATOM 0 HB2 ASN A 26 -6.719 2.696 -0.988 1.00 2.51 H new ATOM 0 HB3 ASN A 26 -6.665 4.438 -0.800 1.00 2.51 H new ATOM 0 HD21 ASN A 26 -9.039 3.171 -3.587 1.00 63.50 H new ATOM 0 HD22 ASN A 26 -8.715 2.549 -1.965 1.00 63.50 H new ATOM 437 N VAL A 27 -3.096 4.194 -0.321 1.00 33.21 N ATOM 438 CA VAL A 27 -2.185 4.008 0.810 1.00 65.11 C ATOM 439 C VAL A 27 -2.418 5.039 1.922 1.00 35.54 C ATOM 440 O VAL A 27 -2.600 6.227 1.659 1.00 33.10 O ATOM 441 CB VAL A 27 -0.714 4.105 0.345 1.00 60.32 C ATOM 442 CG1 VAL A 27 0.241 3.735 1.471 1.00 22.32 C ATOM 443 CG2 VAL A 27 -0.479 3.230 -0.880 1.00 74.32 C ATOM 0 H VAL A 27 -2.844 4.963 -0.942 1.00 33.21 H new ATOM 0 HA VAL A 27 -2.389 3.015 1.211 1.00 65.11 H new ATOM 0 HB VAL A 27 -0.514 5.140 0.067 1.00 60.32 H new ATOM 0 HG11 VAL A 27 1.269 3.812 1.116 1.00 22.32 H new ATOM 0 HG12 VAL A 27 0.095 4.415 2.310 1.00 22.32 H new ATOM 0 HG13 VAL A 27 0.044 2.713 1.794 1.00 22.32 H new ATOM 0 HG21 VAL A 27 0.562 3.312 -1.192 1.00 74.32 H new ATOM 0 HG22 VAL A 27 -0.703 2.192 -0.634 1.00 74.32 H new ATOM 0 HG23 VAL A 27 -1.128 3.559 -1.692 1.00 74.32 H new ATOM 453 N VAL A 28 -2.405 4.577 3.168 1.00 31.33 N ATOM 454 CA VAL A 28 -2.475 5.466 4.324 1.00 34.40 C ATOM 455 C VAL A 28 -1.064 5.771 4.851 1.00 62.42 C ATOM 456 O VAL A 28 -0.362 4.879 5.334 1.00 34.33 O ATOM 457 CB VAL A 28 -3.330 4.851 5.462 1.00 54.11 C ATOM 458 CG1 VAL A 28 -3.402 5.796 6.661 1.00 14.24 C ATOM 459 CG2 VAL A 28 -4.733 4.508 4.956 1.00 11.32 C ATOM 0 H VAL A 28 -2.346 3.587 3.405 1.00 31.33 H new ATOM 0 HA VAL A 28 -2.950 6.391 3.997 1.00 34.40 H new ATOM 0 HB VAL A 28 -2.849 3.929 5.789 1.00 54.11 H new ATOM 0 HG11 VAL A 28 -4.007 5.342 7.446 1.00 14.24 H new ATOM 0 HG12 VAL A 28 -2.397 5.981 7.039 1.00 14.24 H new ATOM 0 HG13 VAL A 28 -3.854 6.739 6.354 1.00 14.24 H new ATOM 0 HG21 VAL A 28 -5.318 4.078 5.769 1.00 11.32 H new ATOM 0 HG22 VAL A 28 -5.222 5.414 4.597 1.00 11.32 H new ATOM 0 HG23 VAL A 28 -4.660 3.788 4.141 1.00 11.32 H new ATOM 469 N ASP A 29 -0.653 7.028 4.730 1.00 25.55 N ATOM 470 CA ASP A 29 0.662 7.470 5.195 1.00 52.51 C ATOM 471 C ASP A 29 0.664 7.635 6.731 1.00 50.12 C ATOM 472 O ASP A 29 -0.029 8.498 7.272 1.00 50.52 O ATOM 473 CB ASP A 29 1.027 8.791 4.500 1.00 42.53 C ATOM 474 CG ASP A 29 2.455 9.234 4.769 1.00 41.12 C ATOM 475 OD1 ASP A 29 2.751 9.635 5.910 1.00 34.31 O ATOM 476 OD2 ASP A 29 3.284 9.212 3.832 1.00 32.45 O ATOM 0 H ASP A 29 -1.216 7.768 4.310 1.00 25.55 H new ATOM 0 HA ASP A 29 1.409 6.718 4.941 1.00 52.51 H new ATOM 0 HB2 ASP A 29 0.884 8.680 3.425 1.00 42.53 H new ATOM 0 HB3 ASP A 29 0.343 9.571 4.834 1.00 42.53 H new ATOM 481 N PRO A 30 1.438 6.804 7.457 1.00 54.43 N ATOM 482 CA PRO A 30 1.461 6.825 8.931 1.00 45.23 C ATOM 483 C PRO A 30 2.314 7.967 9.513 1.00 12.04 C ATOM 484 O PRO A 30 2.303 8.210 10.722 1.00 75.45 O ATOM 485 CB PRO A 30 2.064 5.461 9.269 1.00 74.12 C ATOM 486 CG PRO A 30 2.998 5.190 8.141 1.00 24.15 C ATOM 487 CD PRO A 30 2.344 5.773 6.911 1.00 62.21 C ATOM 0 HA PRO A 30 0.472 6.999 9.356 1.00 45.23 H new ATOM 0 HB2 PRO A 30 2.588 5.482 10.225 1.00 74.12 H new ATOM 0 HB3 PRO A 30 1.295 4.692 9.344 1.00 74.12 H new ATOM 0 HG2 PRO A 30 3.970 5.649 8.321 1.00 24.15 H new ATOM 0 HG3 PRO A 30 3.167 4.120 8.023 1.00 24.15 H new ATOM 0 HD2 PRO A 30 3.079 6.204 6.232 1.00 62.21 H new ATOM 0 HD3 PRO A 30 1.797 5.015 6.350 1.00 62.21 H new ATOM 495 N GLU A 31 3.055 8.657 8.650 1.00 1.13 N ATOM 496 CA GLU A 31 3.916 9.767 9.075 1.00 3.54 C ATOM 497 C GLU A 31 3.161 11.109 9.055 1.00 75.31 C ATOM 498 O GLU A 31 3.423 11.997 9.872 1.00 2.12 O ATOM 499 CB GLU A 31 5.148 9.854 8.164 1.00 11.52 C ATOM 500 CG GLU A 31 5.899 8.534 7.994 1.00 61.01 C ATOM 501 CD GLU A 31 6.447 7.987 9.305 1.00 51.22 C ATOM 502 OE1 GLU A 31 7.549 8.406 9.714 1.00 63.34 O ATOM 503 OE2 GLU A 31 5.787 7.129 9.926 1.00 15.24 O ATOM 0 H GLU A 31 3.079 8.469 7.648 1.00 1.13 H new ATOM 0 HA GLU A 31 4.230 9.570 10.100 1.00 3.54 H new ATOM 0 HB2 GLU A 31 4.835 10.209 7.182 1.00 11.52 H new ATOM 0 HB3 GLU A 31 5.833 10.599 8.569 1.00 11.52 H new ATOM 0 HG2 GLU A 31 5.230 7.796 7.551 1.00 61.01 H new ATOM 0 HG3 GLU A 31 6.723 8.679 7.295 1.00 61.01 H new ATOM 510 N THR A 32 2.233 11.254 8.112 1.00 64.31 N ATOM 511 CA THR A 32 1.479 12.510 7.932 1.00 3.44 C ATOM 512 C THR A 32 -0.025 12.329 8.181 1.00 20.24 C ATOM 513 O THR A 32 -0.705 13.256 8.627 1.00 32.31 O ATOM 514 CB THR A 32 1.669 13.065 6.503 1.00 62.42 C ATOM 515 OG1 THR A 32 1.207 12.101 5.543 1.00 1.43 O ATOM 516 CG2 THR A 32 3.134 13.395 6.231 1.00 62.20 C ATOM 0 H THR A 32 1.978 10.518 7.453 1.00 64.31 H new ATOM 0 HA THR A 32 1.876 13.210 8.668 1.00 3.44 H new ATOM 0 HB THR A 32 1.088 13.983 6.414 1.00 62.42 H new ATOM 0 HG1 THR A 32 1.762 12.151 4.737 1.00 1.43 H new ATOM 0 HG21 THR A 32 3.237 13.784 5.218 1.00 62.20 H new ATOM 0 HG22 THR A 32 3.476 14.145 6.944 1.00 62.20 H new ATOM 0 HG23 THR A 32 3.736 12.492 6.337 1.00 62.20 H new ATOM 524 N GLY A 33 -0.546 11.139 7.881 1.00 62.14 N ATOM 525 CA GLY A 33 -1.967 10.859 8.095 1.00 13.05 C ATOM 526 C GLY A 33 -2.829 11.040 6.844 1.00 21.31 C ATOM 527 O GLY A 33 -4.061 11.061 6.929 1.00 54.24 O ATOM 0 H GLY A 33 -0.013 10.361 7.493 1.00 62.14 H new ATOM 0 HA2 GLY A 33 -2.076 9.836 8.454 1.00 13.05 H new ATOM 0 HA3 GLY A 33 -2.342 11.514 8.881 1.00 13.05 H new ATOM 531 N LYS A 34 -2.189 11.167 5.681 1.00 51.11 N ATOM 532 CA LYS A 34 -2.912 11.337 4.407 1.00 1.33 C ATOM 533 C LYS A 34 -3.228 9.987 3.739 1.00 22.22 C ATOM 534 O LYS A 34 -2.631 8.959 4.064 1.00 54.13 O ATOM 535 CB LYS A 34 -2.090 12.188 3.425 1.00 42.44 C ATOM 536 CG LYS A 34 -0.729 11.581 3.073 1.00 2.43 C ATOM 537 CD LYS A 34 -0.206 12.061 1.719 1.00 31.14 C ATOM 538 CE LYS A 34 -0.090 13.577 1.636 1.00 33.33 C ATOM 539 NZ LYS A 34 0.446 14.008 0.317 1.00 71.01 N ATOM 0 H LYS A 34 -1.173 11.156 5.588 1.00 51.11 H new ATOM 0 HA LYS A 34 -3.849 11.839 4.646 1.00 1.33 H new ATOM 0 HB2 LYS A 34 -2.664 12.326 2.509 1.00 42.44 H new ATOM 0 HB3 LYS A 34 -1.936 13.177 3.856 1.00 42.44 H new ATOM 0 HG2 LYS A 34 -0.008 11.839 3.849 1.00 2.43 H new ATOM 0 HG3 LYS A 34 -0.811 10.494 3.062 1.00 2.43 H new ATOM 0 HD2 LYS A 34 0.771 11.616 1.533 1.00 31.14 H new ATOM 0 HD3 LYS A 34 -0.872 11.708 0.931 1.00 31.14 H new ATOM 0 HE2 LYS A 34 -1.069 14.028 1.798 1.00 33.33 H new ATOM 0 HE3 LYS A 34 0.562 13.938 2.431 1.00 33.33 H new ATOM 0 HZ1 LYS A 34 0.000 14.905 0.037 1.00 71.01 H new ATOM 0 HZ2 LYS A 34 1.475 14.140 0.387 1.00 71.01 H new ATOM 0 HZ3 LYS A 34 0.238 13.281 -0.397 1.00 71.01 H new ATOM 553 N VAL A 35 -4.175 10.004 2.798 1.00 73.30 N ATOM 554 CA VAL A 35 -4.459 8.839 1.952 1.00 51.14 C ATOM 555 C VAL A 35 -3.885 9.063 0.539 1.00 11.11 C ATOM 556 O VAL A 35 -4.510 9.704 -0.311 1.00 45.04 O ATOM 557 CB VAL A 35 -5.981 8.549 1.855 1.00 55.13 C ATOM 558 CG1 VAL A 35 -6.244 7.287 1.028 1.00 43.41 C ATOM 559 CG2 VAL A 35 -6.598 8.427 3.251 1.00 25.12 C ATOM 0 H VAL A 35 -4.761 10.815 2.601 1.00 73.30 H new ATOM 0 HA VAL A 35 -3.983 7.975 2.415 1.00 51.14 H new ATOM 0 HB VAL A 35 -6.456 9.388 1.347 1.00 55.13 H new ATOM 0 HG11 VAL A 35 -7.317 7.104 0.974 1.00 43.41 H new ATOM 0 HG12 VAL A 35 -5.848 7.422 0.022 1.00 43.41 H new ATOM 0 HG13 VAL A 35 -5.754 6.435 1.499 1.00 43.41 H new ATOM 0 HG21 VAL A 35 -7.665 8.224 3.161 1.00 25.12 H new ATOM 0 HG22 VAL A 35 -6.118 7.611 3.791 1.00 25.12 H new ATOM 0 HG23 VAL A 35 -6.451 9.359 3.796 1.00 25.12 H new ATOM 569 N GLU A 36 -2.683 8.551 0.304 1.00 14.21 N ATOM 570 CA GLU A 36 -1.968 8.791 -0.953 1.00 61.31 C ATOM 571 C GLU A 36 -1.996 7.547 -1.855 1.00 13.22 C ATOM 572 O GLU A 36 -1.834 6.428 -1.382 1.00 12.44 O ATOM 573 CB GLU A 36 -0.514 9.189 -0.649 1.00 1.42 C ATOM 574 CG GLU A 36 0.234 9.783 -1.836 1.00 11.23 C ATOM 575 CD GLU A 36 -0.361 11.103 -2.301 1.00 52.42 C ATOM 576 OE1 GLU A 36 -0.049 12.148 -1.693 1.00 74.45 O ATOM 577 OE2 GLU A 36 -1.140 11.101 -3.279 1.00 11.12 O ATOM 0 H GLU A 36 -2.177 7.964 0.968 1.00 14.21 H new ATOM 0 HA GLU A 36 -2.467 9.602 -1.484 1.00 61.31 H new ATOM 0 HB2 GLU A 36 -0.510 9.912 0.167 1.00 1.42 H new ATOM 0 HB3 GLU A 36 0.025 8.309 -0.298 1.00 1.42 H new ATOM 0 HG2 GLU A 36 1.278 9.935 -1.563 1.00 11.23 H new ATOM 0 HG3 GLU A 36 0.221 9.072 -2.662 1.00 11.23 H new ATOM 584 N ILE A 37 -2.201 7.747 -3.154 1.00 43.53 N ATOM 585 CA ILE A 37 -2.232 6.632 -4.108 1.00 25.42 C ATOM 586 C ILE A 37 -0.813 6.261 -4.578 1.00 72.41 C ATOM 587 O ILE A 37 -0.093 7.098 -5.127 1.00 34.35 O ATOM 588 CB ILE A 37 -3.112 6.971 -5.339 1.00 71.43 C ATOM 589 CG1 ILE A 37 -4.547 7.310 -4.892 1.00 64.23 C ATOM 590 CG2 ILE A 37 -3.115 5.807 -6.337 1.00 3.21 C ATOM 591 CD1 ILE A 37 -5.469 7.706 -6.027 1.00 70.41 C ATOM 0 H ILE A 37 -2.348 8.665 -3.573 1.00 43.53 H new ATOM 0 HA ILE A 37 -2.666 5.778 -3.588 1.00 25.42 H new ATOM 0 HB ILE A 37 -2.691 7.844 -5.838 1.00 71.43 H new ATOM 0 HG12 ILE A 37 -4.970 6.447 -4.378 1.00 64.23 H new ATOM 0 HG13 ILE A 37 -4.508 8.124 -4.168 1.00 64.23 H new ATOM 0 HG21 ILE A 37 -3.738 6.064 -7.194 1.00 3.21 H new ATOM 0 HG22 ILE A 37 -2.096 5.614 -6.674 1.00 3.21 H new ATOM 0 HG23 ILE A 37 -3.513 4.915 -5.854 1.00 3.21 H new ATOM 0 HD11 ILE A 37 -6.459 7.929 -5.630 1.00 70.41 H new ATOM 0 HD12 ILE A 37 -5.071 8.589 -6.528 1.00 70.41 H new ATOM 0 HD13 ILE A 37 -5.540 6.885 -6.741 1.00 70.41 H new ATOM 603 N ALA A 38 -0.411 5.011 -4.354 1.00 64.04 N ATOM 604 CA ALA A 38 0.913 4.528 -4.772 1.00 2.32 C ATOM 605 C ALA A 38 0.814 3.562 -5.963 1.00 22.23 C ATOM 606 O ALA A 38 -0.182 2.858 -6.120 1.00 62.43 O ATOM 607 CB ALA A 38 1.617 3.846 -3.605 1.00 63.30 C ATOM 0 H ALA A 38 -0.982 4.309 -3.884 1.00 64.04 H new ATOM 0 HA ALA A 38 1.495 5.393 -5.090 1.00 2.32 H new ATOM 0 HB1 ALA A 38 2.596 3.493 -3.927 1.00 63.30 H new ATOM 0 HB2 ALA A 38 1.739 4.557 -2.788 1.00 63.30 H new ATOM 0 HB3 ALA A 38 1.020 3.000 -3.264 1.00 63.30 H new ATOM 613 N GLU A 39 1.853 3.530 -6.796 1.00 30.10 N ATOM 614 CA GLU A 39 1.898 2.627 -7.954 1.00 11.12 C ATOM 615 C GLU A 39 2.626 1.317 -7.597 1.00 54.42 C ATOM 616 O GLU A 39 3.793 1.332 -7.198 1.00 72.11 O ATOM 617 CB GLU A 39 2.579 3.326 -9.144 1.00 60.53 C ATOM 618 CG GLU A 39 1.913 4.648 -9.528 1.00 45.23 C ATOM 619 CD GLU A 39 2.437 5.232 -10.834 1.00 43.02 C ATOM 620 OE1 GLU A 39 1.876 4.902 -11.901 1.00 23.43 O ATOM 621 OE2 GLU A 39 3.398 6.028 -10.802 1.00 75.04 O ATOM 0 H GLU A 39 2.679 4.119 -6.693 1.00 30.10 H new ATOM 0 HA GLU A 39 0.877 2.375 -8.239 1.00 11.12 H new ATOM 0 HB2 GLU A 39 3.625 3.511 -8.898 1.00 60.53 H new ATOM 0 HB3 GLU A 39 2.568 2.657 -10.005 1.00 60.53 H new ATOM 0 HG2 GLU A 39 0.837 4.493 -9.613 1.00 45.23 H new ATOM 0 HG3 GLU A 39 2.068 5.371 -8.727 1.00 45.23 H new ATOM 628 N ILE A 40 1.926 0.189 -7.741 1.00 10.55 N ATOM 629 CA ILE A 40 2.443 -1.118 -7.304 1.00 24.34 C ATOM 630 C ILE A 40 3.395 -1.746 -8.335 1.00 54.01 C ATOM 631 O ILE A 40 3.009 -2.014 -9.471 1.00 45.23 O ATOM 632 CB ILE A 40 1.286 -2.117 -7.036 1.00 63.40 C ATOM 633 CG1 ILE A 40 0.300 -1.545 -6.004 1.00 60.41 C ATOM 634 CG2 ILE A 40 1.828 -3.473 -6.572 1.00 5.54 C ATOM 635 CD1 ILE A 40 -0.876 -2.456 -5.706 1.00 33.34 C ATOM 0 H ILE A 40 0.996 0.151 -8.158 1.00 10.55 H new ATOM 0 HA ILE A 40 2.996 -0.928 -6.384 1.00 24.34 H new ATOM 0 HB ILE A 40 0.750 -2.270 -7.973 1.00 63.40 H new ATOM 0 HG12 ILE A 40 0.836 -1.345 -5.076 1.00 60.41 H new ATOM 0 HG13 ILE A 40 -0.077 -0.589 -6.367 1.00 60.41 H new ATOM 0 HG21 ILE A 40 0.997 -4.154 -6.391 1.00 5.54 H new ATOM 0 HG22 ILE A 40 2.477 -3.889 -7.343 1.00 5.54 H new ATOM 0 HG23 ILE A 40 2.397 -3.342 -5.651 1.00 5.54 H new ATOM 0 HD11 ILE A 40 -1.525 -1.983 -4.970 1.00 33.34 H new ATOM 0 HD12 ILE A 40 -1.438 -2.637 -6.622 1.00 33.34 H new ATOM 0 HD13 ILE A 40 -0.511 -3.404 -5.311 1.00 33.34 H new ATOM 647 N ARG A 41 4.637 -1.993 -7.929 1.00 42.34 N ATOM 648 CA ARG A 41 5.592 -2.695 -8.789 1.00 53.42 C ATOM 649 C ARG A 41 5.383 -4.218 -8.719 1.00 13.00 C ATOM 650 O ARG A 41 5.129 -4.873 -9.734 1.00 25.11 O ATOM 651 CB ARG A 41 7.031 -2.361 -8.365 1.00 22.24 C ATOM 652 CG ARG A 41 7.385 -0.877 -8.431 1.00 40.25 C ATOM 653 CD ARG A 41 7.336 -0.333 -9.858 1.00 4.02 C ATOM 654 NE ARG A 41 8.131 -1.132 -10.789 1.00 60.43 N ATOM 655 CZ ARG A 41 9.438 -1.195 -10.794 1.00 42.31 C ATOM 656 NH1 ARG A 41 10.146 -0.562 -9.910 1.00 35.01 N ATOM 657 NH2 ARG A 41 10.039 -1.910 -11.685 1.00 31.35 N ATOM 0 H ARG A 41 5.006 -1.721 -7.018 1.00 42.34 H new ATOM 0 HA ARG A 41 5.425 -2.364 -9.814 1.00 53.42 H new ATOM 0 HB2 ARG A 41 7.186 -2.713 -7.345 1.00 22.24 H new ATOM 0 HB3 ARG A 41 7.721 -2.914 -9.002 1.00 22.24 H new ATOM 0 HG2 ARG A 41 6.694 -0.313 -7.805 1.00 40.25 H new ATOM 0 HG3 ARG A 41 8.383 -0.725 -8.021 1.00 40.25 H new ATOM 0 HD2 ARG A 41 6.301 -0.307 -10.198 1.00 4.02 H new ATOM 0 HD3 ARG A 41 7.699 0.695 -9.864 1.00 4.02 H new ATOM 0 HE ARG A 41 7.629 -1.681 -11.487 1.00 60.43 H new ATOM 0 HH11 ARG A 41 9.685 -0.002 -9.193 1.00 35.01 H new ATOM 0 HH12 ARG A 41 11.164 -0.625 -9.932 1.00 35.01 H new ATOM 0 HH21 ARG A 41 9.495 -2.422 -12.380 1.00 31.35 H new ATOM 0 HH22 ARG A 41 11.058 -1.963 -11.694 1.00 31.35 H new ATOM 671 N ASN A 42 5.444 -4.767 -7.501 1.00 22.34 N ATOM 672 CA ASN A 42 5.334 -6.218 -7.280 1.00 11.24 C ATOM 673 C ASN A 42 4.587 -6.531 -5.970 1.00 32.44 C ATOM 674 O ASN A 42 4.582 -5.724 -5.039 1.00 70.25 O ATOM 675 CB ASN A 42 6.730 -6.862 -7.214 1.00 25.45 C ATOM 676 CG ASN A 42 7.528 -6.752 -8.505 1.00 63.25 C ATOM 677 OD1 ASN A 42 8.749 -6.637 -8.481 1.00 71.20 O ATOM 678 ND2 ASN A 42 6.861 -6.811 -9.640 1.00 54.23 N ATOM 0 H ASN A 42 5.570 -4.226 -6.646 1.00 22.34 H new ATOM 0 HA ASN A 42 4.773 -6.629 -8.119 1.00 11.24 H new ATOM 0 HB2 ASN A 42 7.296 -6.394 -6.409 1.00 25.45 H new ATOM 0 HB3 ASN A 42 6.620 -7.915 -6.956 1.00 25.45 H new ATOM 0 HD21 ASN A 42 7.360 -6.761 -10.528 1.00 54.23 H new ATOM 0 HD22 ASN A 42 5.846 -6.907 -9.630 1.00 54.23 H new ATOM 685 N VAL A 43 3.988 -7.720 -5.899 1.00 51.01 N ATOM 686 CA VAL A 43 3.301 -8.192 -4.683 1.00 55.42 C ATOM 687 C VAL A 43 4.229 -9.109 -3.847 1.00 4.42 C ATOM 688 O VAL A 43 3.786 -10.028 -3.156 1.00 24.11 O ATOM 689 CB VAL A 43 1.985 -8.937 -5.060 1.00 21.12 C ATOM 690 CG1 VAL A 43 2.274 -10.232 -5.823 1.00 12.40 C ATOM 691 CG2 VAL A 43 1.121 -9.205 -3.826 1.00 75.04 C ATOM 0 H VAL A 43 3.962 -8.383 -6.673 1.00 51.01 H new ATOM 0 HA VAL A 43 3.046 -7.325 -4.073 1.00 55.42 H new ATOM 0 HB VAL A 43 1.420 -8.282 -5.723 1.00 21.12 H new ATOM 0 HG11 VAL A 43 1.334 -10.726 -6.070 1.00 12.40 H new ATOM 0 HG12 VAL A 43 2.815 -10.001 -6.741 1.00 12.40 H new ATOM 0 HG13 VAL A 43 2.879 -10.893 -5.202 1.00 12.40 H new ATOM 0 HG21 VAL A 43 0.211 -9.726 -4.125 1.00 75.04 H new ATOM 0 HG22 VAL A 43 1.677 -9.822 -3.120 1.00 75.04 H new ATOM 0 HG23 VAL A 43 0.859 -8.259 -3.353 1.00 75.04 H new ATOM 933 N ILE A 58 -3.216 -11.120 -4.450 1.00 64.13 N ATOM 934 CA ILE A 58 -3.065 -10.086 -3.428 1.00 63.20 C ATOM 935 C ILE A 58 -4.072 -10.321 -2.292 1.00 11.05 C ATOM 936 O ILE A 58 -5.281 -10.393 -2.524 1.00 62.22 O ATOM 937 CB ILE A 58 -3.264 -8.669 -4.029 1.00 22.11 C ATOM 938 CG1 ILE A 58 -2.237 -8.417 -5.151 1.00 52.10 C ATOM 939 CG2 ILE A 58 -3.154 -7.598 -2.943 1.00 72.21 C ATOM 940 CD1 ILE A 58 -2.383 -7.074 -5.839 1.00 33.31 C ATOM 0 HA ILE A 58 -2.051 -10.146 -3.032 1.00 63.20 H new ATOM 0 HB ILE A 58 -4.265 -8.612 -4.456 1.00 22.11 H new ATOM 0 HG12 ILE A 58 -1.233 -8.491 -4.732 1.00 52.10 H new ATOM 0 HG13 ILE A 58 -2.330 -9.206 -5.897 1.00 52.10 H new ATOM 0 HG21 ILE A 58 -3.297 -6.613 -3.388 1.00 72.21 H new ATOM 0 HG22 ILE A 58 -3.919 -7.768 -2.185 1.00 72.21 H new ATOM 0 HG23 ILE A 58 -2.168 -7.648 -2.481 1.00 72.21 H new ATOM 0 HD11 ILE A 58 -1.623 -6.978 -6.614 1.00 33.31 H new ATOM 0 HD12 ILE A 58 -3.373 -7.002 -6.290 1.00 33.31 H new ATOM 0 HD13 ILE A 58 -2.259 -6.275 -5.108 1.00 33.31 H new ATOM 952 N THR A 59 -3.567 -10.456 -1.067 1.00 42.43 N ATOM 953 CA THR A 59 -4.409 -10.801 0.088 1.00 63.42 C ATOM 954 C THR A 59 -4.126 -9.902 1.300 1.00 71.11 C ATOM 955 O THR A 59 -3.138 -9.170 1.330 1.00 24.31 O ATOM 956 CB THR A 59 -4.212 -12.284 0.496 1.00 4.20 C ATOM 957 OG1 THR A 59 -4.898 -12.565 1.728 1.00 61.14 O ATOM 958 CG2 THR A 59 -2.732 -12.624 0.636 1.00 31.03 C ATOM 0 H THR A 59 -2.579 -10.333 -0.844 1.00 42.43 H new ATOM 0 HA THR A 59 -5.441 -10.642 -0.224 1.00 63.42 H new ATOM 0 HB THR A 59 -4.634 -12.904 -0.294 1.00 4.20 H new ATOM 0 HG1 THR A 59 -4.765 -13.505 1.970 1.00 61.14 H new ATOM 0 HG21 THR A 59 -2.625 -13.670 0.923 1.00 31.03 H new ATOM 0 HG22 THR A 59 -2.228 -12.455 -0.316 1.00 31.03 H new ATOM 0 HG23 THR A 59 -2.284 -11.990 1.401 1.00 31.03 H new ATOM 966 N ARG A 60 -5.007 -9.964 2.298 1.00 23.43 N ATOM 967 CA ARG A 60 -4.881 -9.146 3.508 1.00 20.11 C ATOM 968 C ARG A 60 -3.578 -9.464 4.265 1.00 13.44 C ATOM 969 O ARG A 60 -3.287 -10.625 4.559 1.00 60.41 O ATOM 970 CB ARG A 60 -6.087 -9.380 4.428 1.00 71.21 C ATOM 971 CG ARG A 60 -6.193 -8.377 5.573 1.00 12.44 C ATOM 972 CD ARG A 60 -7.344 -8.711 6.519 1.00 23.15 C ATOM 973 NE ARG A 60 -7.638 -7.605 7.427 1.00 32.34 N ATOM 974 CZ ARG A 60 -7.560 -7.667 8.728 1.00 13.54 C ATOM 975 NH1 ARG A 60 -7.174 -8.746 9.326 1.00 41.24 N ATOM 976 NH2 ARG A 60 -7.870 -6.635 9.439 1.00 51.35 N ATOM 0 H ARG A 60 -5.822 -10.577 2.293 1.00 23.43 H new ATOM 0 HA ARG A 60 -4.852 -8.099 3.205 1.00 20.11 H new ATOM 0 HB2 ARG A 60 -6.999 -9.336 3.833 1.00 71.21 H new ATOM 0 HB3 ARG A 60 -6.025 -10.386 4.843 1.00 71.21 H new ATOM 0 HG2 ARG A 60 -5.257 -8.363 6.131 1.00 12.44 H new ATOM 0 HG3 ARG A 60 -6.336 -7.376 5.166 1.00 12.44 H new ATOM 0 HD2 ARG A 60 -8.234 -8.951 5.938 1.00 23.15 H new ATOM 0 HD3 ARG A 60 -7.093 -9.600 7.098 1.00 23.15 H new ATOM 0 HE ARG A 60 -7.926 -6.718 7.013 1.00 32.34 H new ATOM 0 HH11 ARG A 60 -6.923 -9.570 8.780 1.00 41.24 H new ATOM 0 HH12 ARG A 60 -7.120 -8.773 10.344 1.00 41.24 H new ATOM 0 HH21 ARG A 60 -8.175 -5.775 8.983 1.00 51.35 H new ATOM 0 HH22 ARG A 60 -7.810 -6.680 10.456 1.00 51.35 H new ATOM 990 N GLY A 61 -2.800 -8.432 4.574 1.00 52.52 N ATOM 991 CA GLY A 61 -1.523 -8.624 5.254 1.00 13.22 C ATOM 992 C GLY A 61 -0.344 -8.713 4.291 1.00 52.12 C ATOM 993 O GLY A 61 0.816 -8.626 4.706 1.00 50.01 O ATOM 0 H GLY A 61 -3.029 -7.460 4.366 1.00 52.52 H new ATOM 0 HA2 GLY A 61 -1.358 -7.798 5.946 1.00 13.22 H new ATOM 0 HA3 GLY A 61 -1.568 -9.536 5.850 1.00 13.22 H new ATOM 997 N ALA A 62 -0.635 -8.887 3.002 1.00 52.30 N ATOM 998 CA ALA A 62 0.409 -8.957 1.975 1.00 34.20 C ATOM 999 C ALA A 62 1.044 -7.582 1.732 1.00 74.34 C ATOM 1000 O ALA A 62 0.346 -6.579 1.576 1.00 60.05 O ATOM 1001 CB ALA A 62 -0.161 -9.519 0.677 1.00 30.13 C ATOM 0 H ALA A 62 -1.585 -8.982 2.642 1.00 52.30 H new ATOM 0 HA ALA A 62 1.190 -9.626 2.335 1.00 34.20 H new ATOM 0 HB1 ALA A 62 0.626 -9.565 -0.076 1.00 30.13 H new ATOM 0 HB2 ALA A 62 -0.552 -10.521 0.855 1.00 30.13 H new ATOM 0 HB3 ALA A 62 -0.965 -8.873 0.323 1.00 30.13 H new ATOM 1007 N VAL A 63 2.369 -7.537 1.710 1.00 64.15 N ATOM 1008 CA VAL A 63 3.098 -6.285 1.499 1.00 74.13 C ATOM 1009 C VAL A 63 3.515 -6.122 0.028 1.00 23.42 C ATOM 1010 O VAL A 63 4.244 -6.951 -0.517 1.00 23.13 O ATOM 1011 CB VAL A 63 4.349 -6.219 2.406 1.00 41.44 C ATOM 1012 CG1 VAL A 63 5.125 -4.921 2.181 1.00 24.12 C ATOM 1013 CG2 VAL A 63 3.951 -6.370 3.875 1.00 22.03 C ATOM 0 H VAL A 63 2.967 -8.354 1.836 1.00 64.15 H new ATOM 0 HA VAL A 63 2.425 -5.468 1.760 1.00 74.13 H new ATOM 0 HB VAL A 63 5.006 -7.047 2.140 1.00 41.44 H new ATOM 0 HG11 VAL A 63 5.999 -4.902 2.832 1.00 24.12 H new ATOM 0 HG12 VAL A 63 5.446 -4.865 1.141 1.00 24.12 H new ATOM 0 HG13 VAL A 63 4.484 -4.070 2.410 1.00 24.12 H new ATOM 0 HG21 VAL A 63 4.842 -6.321 4.500 1.00 22.03 H new ATOM 0 HG22 VAL A 63 3.269 -5.566 4.152 1.00 22.03 H new ATOM 0 HG23 VAL A 63 3.457 -7.331 4.021 1.00 22.03 H new ATOM 1023 N VAL A 64 3.045 -5.050 -0.604 1.00 11.40 N ATOM 1024 CA VAL A 64 3.387 -4.757 -2.000 1.00 21.54 C ATOM 1025 C VAL A 64 4.434 -3.633 -2.096 1.00 73.32 C ATOM 1026 O VAL A 64 4.350 -2.623 -1.391 1.00 52.12 O ATOM 1027 CB VAL A 64 2.129 -4.369 -2.826 1.00 41.13 C ATOM 1028 CG1 VAL A 64 1.126 -5.522 -2.859 1.00 32.14 C ATOM 1029 CG2 VAL A 64 1.474 -3.100 -2.279 1.00 64.33 C ATOM 0 H VAL A 64 2.424 -4.365 -0.173 1.00 11.40 H new ATOM 0 HA VAL A 64 3.811 -5.670 -2.419 1.00 21.54 H new ATOM 0 HB VAL A 64 2.453 -4.164 -3.847 1.00 41.13 H new ATOM 0 HG11 VAL A 64 0.253 -5.228 -3.442 1.00 32.14 H new ATOM 0 HG12 VAL A 64 1.591 -6.396 -3.316 1.00 32.14 H new ATOM 0 HG13 VAL A 64 0.818 -5.765 -1.842 1.00 32.14 H new ATOM 0 HG21 VAL A 64 0.597 -2.856 -2.879 1.00 64.33 H new ATOM 0 HG22 VAL A 64 1.172 -3.263 -1.244 1.00 64.33 H new ATOM 0 HG23 VAL A 64 2.185 -2.275 -2.323 1.00 64.33 H new ATOM 1039 N GLU A 65 5.430 -3.819 -2.961 1.00 14.00 N ATOM 1040 CA GLU A 65 6.470 -2.807 -3.173 1.00 32.13 C ATOM 1041 C GLU A 65 5.997 -1.756 -4.192 1.00 25.34 C ATOM 1042 O GLU A 65 5.697 -2.079 -5.343 1.00 14.40 O ATOM 1043 CB GLU A 65 7.774 -3.470 -3.649 1.00 0.34 C ATOM 1044 CG GLU A 65 8.937 -2.496 -3.856 1.00 44.11 C ATOM 1045 CD GLU A 65 9.360 -1.780 -2.575 1.00 0.33 C ATOM 1046 OE1 GLU A 65 10.207 -2.319 -1.830 1.00 13.31 O ATOM 1047 OE2 GLU A 65 8.851 -0.672 -2.308 1.00 25.44 O ATOM 0 H GLU A 65 5.541 -4.660 -3.527 1.00 14.00 H new ATOM 0 HA GLU A 65 6.664 -2.305 -2.225 1.00 32.13 H new ATOM 0 HB2 GLU A 65 8.072 -4.224 -2.920 1.00 0.34 H new ATOM 0 HB3 GLU A 65 7.581 -3.992 -4.586 1.00 0.34 H new ATOM 0 HG2 GLU A 65 9.791 -3.041 -4.258 1.00 44.11 H new ATOM 0 HG3 GLU A 65 8.652 -1.754 -4.602 1.00 44.11 H new ATOM 1054 N THR A 66 5.930 -0.501 -3.758 1.00 32.31 N ATOM 1055 CA THR A 66 5.396 0.590 -4.588 1.00 51.01 C ATOM 1056 C THR A 66 6.393 1.745 -4.704 1.00 13.44 C ATOM 1057 O THR A 66 7.442 1.740 -4.063 1.00 33.41 O ATOM 1058 CB THR A 66 4.084 1.162 -4.000 1.00 63.43 C ATOM 1059 OG1 THR A 66 4.359 1.859 -2.774 1.00 2.21 O ATOM 1060 CG2 THR A 66 3.062 0.058 -3.737 1.00 55.15 C ATOM 0 H THR A 66 6.239 -0.207 -2.832 1.00 32.31 H new ATOM 0 HA THR A 66 5.208 0.157 -5.570 1.00 51.01 H new ATOM 0 HB THR A 66 3.664 1.851 -4.732 1.00 63.43 H new ATOM 0 HG1 THR A 66 4.976 1.329 -2.228 1.00 2.21 H new ATOM 0 HG21 THR A 66 2.153 0.495 -3.324 1.00 55.15 H new ATOM 0 HG22 THR A 66 2.828 -0.451 -4.672 1.00 55.15 H new ATOM 0 HG23 THR A 66 3.475 -0.658 -3.027 1.00 55.15 H new ATOM 1068 N ASN A 67 6.044 2.748 -5.507 1.00 25.25 N ATOM 1069 CA ASN A 67 6.887 3.939 -5.675 1.00 42.44 C ATOM 1070 C ASN A 67 7.075 4.699 -4.344 1.00 32.32 C ATOM 1071 O ASN A 67 8.089 5.367 -4.134 1.00 44.51 O ATOM 1072 CB ASN A 67 6.284 4.873 -6.735 1.00 71.25 C ATOM 1073 CG ASN A 67 4.910 5.393 -6.345 1.00 40.45 C ATOM 1074 OD1 ASN A 67 4.157 4.727 -5.641 1.00 43.12 O ATOM 1075 ND2 ASN A 67 4.567 6.574 -6.809 1.00 14.23 N ATOM 0 H ASN A 67 5.183 2.763 -6.054 1.00 25.25 H new ATOM 0 HA ASN A 67 7.869 3.603 -6.008 1.00 42.44 H new ATOM 0 HB2 ASN A 67 6.956 5.717 -6.894 1.00 71.25 H new ATOM 0 HB3 ASN A 67 6.211 4.340 -7.683 1.00 71.25 H new ATOM 0 HD21 ASN A 67 3.651 6.963 -6.586 1.00 14.23 H new ATOM 0 HD22 ASN A 67 5.217 7.101 -7.392 1.00 14.23 H new ATOM 1082 N LEU A 68 6.086 4.599 -3.452 1.00 3.24 N ATOM 1083 CA LEU A 68 6.166 5.225 -2.126 1.00 71.20 C ATOM 1084 C LEU A 68 6.865 4.305 -1.111 1.00 64.43 C ATOM 1085 O LEU A 68 7.390 4.769 -0.097 1.00 40.14 O ATOM 1086 CB LEU A 68 4.763 5.586 -1.617 1.00 34.44 C ATOM 1087 CG LEU A 68 3.986 6.600 -2.477 1.00 64.34 C ATOM 1088 CD1 LEU A 68 2.626 6.908 -1.851 1.00 53.32 C ATOM 1089 CD2 LEU A 68 4.793 7.882 -2.666 1.00 31.00 C ATOM 0 H LEU A 68 5.219 4.090 -3.623 1.00 3.24 H new ATOM 0 HA LEU A 68 6.758 6.135 -2.228 1.00 71.20 H new ATOM 0 HB2 LEU A 68 4.175 4.671 -1.545 1.00 34.44 H new ATOM 0 HB3 LEU A 68 4.854 5.987 -0.607 1.00 34.44 H new ATOM 0 HG LEU A 68 3.819 6.155 -3.458 1.00 64.34 H new ATOM 0 HD11 LEU A 68 2.093 7.626 -2.474 1.00 53.32 H new ATOM 0 HD12 LEU A 68 2.043 5.990 -1.776 1.00 53.32 H new ATOM 0 HD13 LEU A 68 2.770 7.328 -0.856 1.00 53.32 H new ATOM 0 HD21 LEU A 68 4.224 8.583 -3.277 1.00 31.00 H new ATOM 0 HD22 LEU A 68 4.997 8.330 -1.694 1.00 31.00 H new ATOM 0 HD23 LEU A 68 5.735 7.649 -3.163 1.00 31.00 H new ATOM 1101 N GLY A 69 6.863 2.999 -1.381 1.00 51.44 N ATOM 1102 CA GLY A 69 7.508 2.045 -0.481 1.00 24.12 C ATOM 1103 C GLY A 69 6.692 0.774 -0.254 1.00 74.12 C ATOM 1104 O GLY A 69 5.892 0.376 -1.097 1.00 75.32 O ATOM 0 H GLY A 69 6.428 2.583 -2.204 1.00 51.44 H new ATOM 0 HA2 GLY A 69 8.482 1.774 -0.889 1.00 24.12 H new ATOM 0 HA3 GLY A 69 7.688 2.528 0.479 1.00 24.12 H new ATOM 1108 N ASN A 70 6.891 0.141 0.901 1.00 65.11 N ATOM 1109 CA ASN A 70 6.229 -1.131 1.216 1.00 72.43 C ATOM 1110 C ASN A 70 4.820 -0.897 1.770 1.00 43.15 C ATOM 1111 O ASN A 70 4.651 -0.524 2.928 1.00 4.42 O ATOM 1112 CB ASN A 70 7.060 -1.921 2.238 1.00 4.33 C ATOM 1113 CG ASN A 70 8.455 -2.251 1.740 1.00 51.05 C ATOM 1114 OD1 ASN A 70 9.406 -2.294 2.513 1.00 10.00 O ATOM 1115 ND2 ASN A 70 8.590 -2.501 0.454 1.00 24.44 N ATOM 0 H ASN A 70 7.506 0.486 1.638 1.00 65.11 H new ATOM 0 HA ASN A 70 6.147 -1.705 0.293 1.00 72.43 H new ATOM 0 HB2 ASN A 70 7.136 -1.344 3.160 1.00 4.33 H new ATOM 0 HB3 ASN A 70 6.539 -2.847 2.484 1.00 4.33 H new ATOM 0 HD21 ASN A 70 9.506 -2.739 0.074 1.00 24.44 H new ATOM 0 HD22 ASN A 70 7.778 -2.457 -0.162 1.00 24.44 H new ATOM 1122 N VAL A 71 3.810 -1.108 0.941 1.00 61.02 N ATOM 1123 CA VAL A 71 2.426 -0.893 1.358 1.00 23.22 C ATOM 1124 C VAL A 71 1.760 -2.209 1.782 1.00 2.32 C ATOM 1125 O VAL A 71 1.647 -3.145 0.991 1.00 51.23 O ATOM 1126 CB VAL A 71 1.596 -0.240 0.230 1.00 1.43 C ATOM 1127 CG1 VAL A 71 0.171 0.048 0.702 1.00 42.42 C ATOM 1128 CG2 VAL A 71 2.281 1.034 -0.261 1.00 4.40 C ATOM 0 H VAL A 71 3.918 -1.427 -0.022 1.00 61.02 H new ATOM 0 HA VAL A 71 2.454 -0.219 2.214 1.00 23.22 H new ATOM 0 HB VAL A 71 1.534 -0.938 -0.605 1.00 1.43 H new ATOM 0 HG11 VAL A 71 -0.395 0.508 -0.108 1.00 42.42 H new ATOM 0 HG12 VAL A 71 -0.310 -0.885 0.997 1.00 42.42 H new ATOM 0 HG13 VAL A 71 0.200 0.727 1.554 1.00 42.42 H new ATOM 0 HG21 VAL A 71 1.686 1.484 -1.056 1.00 4.40 H new ATOM 0 HG22 VAL A 71 2.375 1.738 0.566 1.00 4.40 H new ATOM 0 HG23 VAL A 71 3.272 0.790 -0.644 1.00 4.40 H new ATOM 1138 N ARG A 72 1.319 -2.274 3.035 1.00 10.31 N ATOM 1139 CA ARG A 72 0.661 -3.474 3.560 1.00 51.34 C ATOM 1140 C ARG A 72 -0.847 -3.451 3.271 1.00 5.21 C ATOM 1141 O ARG A 72 -1.567 -2.572 3.749 1.00 64.24 O ATOM 1142 CB ARG A 72 0.913 -3.596 5.067 1.00 45.23 C ATOM 1143 CG ARG A 72 0.329 -4.861 5.689 1.00 0.54 C ATOM 1144 CD ARG A 72 0.788 -5.038 7.131 1.00 4.41 C ATOM 1145 NE ARG A 72 2.238 -5.211 7.224 1.00 1.44 N ATOM 1146 CZ ARG A 72 2.873 -5.510 8.323 1.00 41.03 C ATOM 1147 NH1 ARG A 72 2.236 -5.635 9.445 1.00 62.32 N ATOM 1148 NH2 ARG A 72 4.155 -5.675 8.298 1.00 51.40 N ATOM 0 H ARG A 72 1.404 -1.512 3.708 1.00 10.31 H new ATOM 0 HA ARG A 72 1.086 -4.343 3.057 1.00 51.34 H new ATOM 0 HB2 ARG A 72 1.988 -3.576 5.249 1.00 45.23 H new ATOM 0 HB3 ARG A 72 0.488 -2.726 5.568 1.00 45.23 H new ATOM 0 HG2 ARG A 72 -0.760 -4.815 5.656 1.00 0.54 H new ATOM 0 HG3 ARG A 72 0.629 -5.729 5.101 1.00 0.54 H new ATOM 0 HD2 ARG A 72 0.488 -4.169 7.717 1.00 4.41 H new ATOM 0 HD3 ARG A 72 0.290 -5.904 7.567 1.00 4.41 H new ATOM 0 HE ARG A 72 2.788 -5.090 6.374 1.00 1.44 H new ATOM 0 HH11 ARG A 72 1.226 -5.499 9.476 1.00 62.32 H new ATOM 0 HH12 ARG A 72 2.745 -5.869 10.297 1.00 62.32 H new ATOM 0 HH21 ARG A 72 4.666 -5.571 7.421 1.00 51.40 H new ATOM 0 HH22 ARG A 72 4.656 -5.909 9.155 1.00 51.40 H new ATOM 1162 N VAL A 73 -1.311 -4.427 2.493 1.00 71.12 N ATOM 1163 CA VAL A 73 -2.717 -4.512 2.079 1.00 70.32 C ATOM 1164 C VAL A 73 -3.657 -4.770 3.270 1.00 10.34 C ATOM 1165 O VAL A 73 -3.529 -5.774 3.973 1.00 51.42 O ATOM 1166 CB VAL A 73 -2.914 -5.630 1.022 1.00 30.51 C ATOM 1167 CG1 VAL A 73 -4.389 -5.785 0.643 1.00 21.34 C ATOM 1168 CG2 VAL A 73 -2.060 -5.352 -0.216 1.00 1.53 C ATOM 0 H VAL A 73 -0.728 -5.181 2.131 1.00 71.12 H new ATOM 0 HA VAL A 73 -2.973 -3.546 1.644 1.00 70.32 H new ATOM 0 HB VAL A 73 -2.587 -6.572 1.463 1.00 30.51 H new ATOM 0 HG11 VAL A 73 -4.493 -6.576 -0.099 1.00 21.34 H new ATOM 0 HG12 VAL A 73 -4.968 -6.042 1.530 1.00 21.34 H new ATOM 0 HG13 VAL A 73 -4.758 -4.847 0.228 1.00 21.34 H new ATOM 0 HG21 VAL A 73 -2.210 -6.146 -0.947 1.00 1.53 H new ATOM 0 HG22 VAL A 73 -2.352 -4.397 -0.652 1.00 1.53 H new ATOM 0 HG23 VAL A 73 -1.008 -5.315 0.068 1.00 1.53 H new ATOM 1178 N THR A 74 -4.602 -3.858 3.482 1.00 42.12 N ATOM 1179 CA THR A 74 -5.570 -3.969 4.584 1.00 32.10 C ATOM 1180 C THR A 74 -6.971 -4.336 4.077 1.00 60.51 C ATOM 1181 O THR A 74 -7.673 -5.151 4.684 1.00 22.21 O ATOM 1182 CB THR A 74 -5.670 -2.643 5.373 1.00 71.40 C ATOM 1183 OG1 THR A 74 -6.097 -1.582 4.502 1.00 33.21 O ATOM 1184 CG2 THR A 74 -4.328 -2.276 6.001 1.00 3.40 C ATOM 0 H THR A 74 -4.723 -3.026 2.904 1.00 42.12 H new ATOM 0 HA THR A 74 -5.204 -4.763 5.235 1.00 32.10 H new ATOM 0 HB THR A 74 -6.401 -2.780 6.170 1.00 71.40 H new ATOM 0 HG1 THR A 74 -6.159 -0.746 5.010 1.00 33.21 H new ATOM 0 HG21 THR A 74 -4.427 -1.339 6.550 1.00 3.40 H new ATOM 0 HG22 THR A 74 -4.018 -3.066 6.685 1.00 3.40 H new ATOM 0 HG23 THR A 74 -3.579 -2.160 5.217 1.00 3.40 H new ATOM 1192 N SER A 75 -7.380 -3.718 2.970 1.00 14.12 N ATOM 1193 CA SER A 75 -8.708 -3.961 2.379 1.00 12.23 C ATOM 1194 C SER A 75 -8.672 -5.056 1.303 1.00 61.30 C ATOM 1195 O SER A 75 -7.615 -5.394 0.770 1.00 71.42 O ATOM 1196 CB SER A 75 -9.274 -2.670 1.771 1.00 34.33 C ATOM 1197 OG SER A 75 -9.553 -1.703 2.772 1.00 64.41 O ATOM 0 H SER A 75 -6.813 -3.042 2.458 1.00 14.12 H new ATOM 0 HA SER A 75 -9.354 -4.301 3.188 1.00 12.23 H new ATOM 0 HB2 SER A 75 -8.561 -2.260 1.056 1.00 34.33 H new ATOM 0 HB3 SER A 75 -10.186 -2.896 1.218 1.00 34.33 H new ATOM 0 HG SER A 75 -10.055 -0.959 2.378 1.00 64.41 H new ATOM 1284 N VAL A 82 -10.697 -1.491 -6.034 1.00 1.34 N ATOM 1285 CA VAL A 82 -9.383 -0.927 -5.728 1.00 22.23 C ATOM 1286 C VAL A 82 -8.895 -1.407 -4.350 1.00 10.31 C ATOM 1287 O VAL A 82 -9.699 -1.707 -3.465 1.00 3.41 O ATOM 1288 CB VAL A 82 -9.422 0.625 -5.763 1.00 22.50 C ATOM 1289 CG1 VAL A 82 -10.392 1.172 -4.714 1.00 64.11 C ATOM 1290 CG2 VAL A 82 -8.020 1.216 -5.582 1.00 15.33 C ATOM 0 HA VAL A 82 -8.686 -1.274 -6.491 1.00 22.23 H new ATOM 0 HB VAL A 82 -9.786 0.929 -6.744 1.00 22.50 H new ATOM 0 HG11 VAL A 82 -10.401 2.261 -4.759 1.00 64.11 H new ATOM 0 HG12 VAL A 82 -11.394 0.793 -4.912 1.00 64.11 H new ATOM 0 HG13 VAL A 82 -10.073 0.853 -3.722 1.00 64.11 H new ATOM 0 HG21 VAL A 82 -8.077 2.304 -5.611 1.00 15.33 H new ATOM 0 HG22 VAL A 82 -7.613 0.899 -4.622 1.00 15.33 H new ATOM 0 HG23 VAL A 82 -7.371 0.866 -6.385 1.00 15.33 H new ATOM 1300 N ILE A 83 -7.579 -1.482 -4.185 1.00 1.02 N ATOM 1301 CA ILE A 83 -6.968 -1.978 -2.945 1.00 31.00 C ATOM 1302 C ILE A 83 -6.584 -0.821 -1.999 1.00 11.11 C ATOM 1303 O ILE A 83 -6.161 0.241 -2.451 1.00 61.44 O ATOM 1304 CB ILE A 83 -5.696 -2.804 -3.271 1.00 62.40 C ATOM 1305 CG1 ILE A 83 -6.024 -3.945 -4.248 1.00 52.31 C ATOM 1306 CG2 ILE A 83 -5.072 -3.364 -1.992 1.00 33.35 C ATOM 1307 CD1 ILE A 83 -4.804 -4.565 -4.897 1.00 50.23 C ATOM 0 H ILE A 83 -6.905 -1.204 -4.898 1.00 1.02 H new ATOM 0 HA ILE A 83 -7.706 -2.606 -2.446 1.00 31.00 H new ATOM 0 HB ILE A 83 -4.974 -2.139 -3.746 1.00 62.40 H new ATOM 0 HG12 ILE A 83 -6.574 -4.721 -3.715 1.00 52.31 H new ATOM 0 HG13 ILE A 83 -6.685 -3.565 -5.027 1.00 52.31 H new ATOM 0 HG21 ILE A 83 -4.181 -3.940 -2.244 1.00 33.35 H new ATOM 0 HG22 ILE A 83 -4.798 -2.542 -1.331 1.00 33.35 H new ATOM 0 HG23 ILE A 83 -5.791 -4.010 -1.489 1.00 33.35 H new ATOM 0 HD11 ILE A 83 -5.116 -5.362 -5.572 1.00 50.23 H new ATOM 0 HD12 ILE A 83 -4.264 -3.803 -5.460 1.00 50.23 H new ATOM 0 HD13 ILE A 83 -4.152 -4.977 -4.127 1.00 50.23 H new ATOM 1319 N ASN A 84 -6.733 -1.038 -0.687 1.00 14.23 N ATOM 1320 CA ASN A 84 -6.281 -0.068 0.329 1.00 62.52 C ATOM 1321 C ASN A 84 -5.212 -0.695 1.245 1.00 12.43 C ATOM 1322 O ASN A 84 -5.230 -1.904 1.493 1.00 25.42 O ATOM 1323 CB ASN A 84 -7.463 0.428 1.186 1.00 25.41 C ATOM 1324 CG ASN A 84 -8.487 1.231 0.397 1.00 21.02 C ATOM 1325 OD1 ASN A 84 -8.686 1.027 -0.793 1.00 14.22 O ATOM 1326 ND2 ASN A 84 -9.149 2.159 1.061 1.00 52.34 N ATOM 0 H ASN A 84 -7.164 -1.877 -0.299 1.00 14.23 H new ATOM 0 HA ASN A 84 -5.847 0.781 -0.199 1.00 62.52 H new ATOM 0 HB2 ASN A 84 -7.958 -0.430 1.641 1.00 25.41 H new ATOM 0 HB3 ASN A 84 -7.079 1.043 2.000 1.00 25.41 H new ATOM 0 HD21 ASN A 84 -9.847 2.728 0.583 1.00 52.34 H new ATOM 0 HD22 ASN A 84 -8.963 2.307 2.053 1.00 52.34 H new ATOM 1333 N GLY A 85 -4.285 0.129 1.745 1.00 53.42 N ATOM 1334 CA GLY A 85 -3.227 -0.369 2.627 1.00 51.01 C ATOM 1335 C GLY A 85 -2.532 0.731 3.434 1.00 45.20 C ATOM 1336 O GLY A 85 -2.994 1.871 3.463 1.00 20.10 O ATOM 0 H GLY A 85 -4.246 1.131 1.557 1.00 53.42 H new ATOM 0 HA2 GLY A 85 -3.653 -1.099 3.316 1.00 51.01 H new ATOM 0 HA3 GLY A 85 -2.483 -0.893 2.027 1.00 51.01 H new ATOM 1340 N VAL A 86 -1.427 0.385 4.108 1.00 11.25 N ATOM 1341 CA VAL A 86 -0.647 1.365 4.901 1.00 72.23 C ATOM 1342 C VAL A 86 0.807 1.454 4.399 1.00 22.40 C ATOM 1343 O VAL A 86 1.373 0.461 3.943 1.00 52.23 O ATOM 1344 CB VAL A 86 -0.620 1.005 6.415 1.00 14.42 C ATOM 1345 CG1 VAL A 86 -0.303 2.236 7.269 1.00 63.04 C ATOM 1346 CG2 VAL A 86 -1.932 0.355 6.849 1.00 60.35 C ATOM 0 H VAL A 86 -1.048 -0.562 4.125 1.00 11.25 H new ATOM 0 HA VAL A 86 -1.147 2.325 4.772 1.00 72.23 H new ATOM 0 HB VAL A 86 0.178 0.279 6.571 1.00 14.42 H new ATOM 0 HG11 VAL A 86 -0.291 1.955 8.322 1.00 63.04 H new ATOM 0 HG12 VAL A 86 0.673 2.632 6.988 1.00 63.04 H new ATOM 0 HG13 VAL A 86 -1.065 2.998 7.106 1.00 63.04 H new ATOM 0 HG21 VAL A 86 -1.885 0.114 7.911 1.00 60.35 H new ATOM 0 HG22 VAL A 86 -2.757 1.045 6.670 1.00 60.35 H new ATOM 0 HG23 VAL A 86 -2.092 -0.559 6.277 1.00 60.35 H new ATOM 1356 N LEU A 87 1.412 2.637 4.500 1.00 1.15 N ATOM 1357 CA LEU A 87 2.781 2.855 4.004 1.00 43.14 C ATOM 1358 C LEU A 87 3.848 2.561 5.076 1.00 55.21 C ATOM 1359 O LEU A 87 3.949 3.265 6.076 1.00 12.21 O ATOM 1360 CB LEU A 87 2.938 4.302 3.511 1.00 44.30 C ATOM 1361 CG LEU A 87 4.310 4.652 2.911 1.00 41.44 C ATOM 1362 CD1 LEU A 87 4.634 3.743 1.727 1.00 73.42 C ATOM 1363 CD2 LEU A 87 4.353 6.123 2.496 1.00 65.13 C ATOM 0 H LEU A 87 0.981 3.461 4.919 1.00 1.15 H new ATOM 0 HA LEU A 87 2.937 2.158 3.181 1.00 43.14 H new ATOM 0 HB2 LEU A 87 2.172 4.497 2.760 1.00 44.30 H new ATOM 0 HB3 LEU A 87 2.744 4.975 4.346 1.00 44.30 H new ATOM 0 HG LEU A 87 5.070 4.490 3.676 1.00 41.44 H new ATOM 0 HD11 LEU A 87 5.609 4.010 1.320 1.00 73.42 H new ATOM 0 HD12 LEU A 87 4.651 2.705 2.059 1.00 73.42 H new ATOM 0 HD13 LEU A 87 3.873 3.865 0.956 1.00 73.42 H new ATOM 0 HD21 LEU A 87 5.331 6.353 2.074 1.00 65.13 H new ATOM 0 HD22 LEU A 87 3.581 6.313 1.750 1.00 65.13 H new ATOM 0 HD23 LEU A 87 4.177 6.752 3.368 1.00 65.13 H new ATOM 1375 N ILE A 88 4.650 1.523 4.853 1.00 20.41 N ATOM 1376 CA ILE A 88 5.780 1.201 5.738 1.00 44.33 C ATOM 1377 C ILE A 88 7.029 0.832 4.918 1.00 13.32 C ATOM 1378 O ILE A 88 7.046 0.960 3.691 1.00 20.34 O ATOM 1379 CB ILE A 88 5.443 0.033 6.711 1.00 51.21 C ATOM 1380 CG1 ILE A 88 5.111 -1.246 5.924 1.00 2.30 C ATOM 1381 CG2 ILE A 88 4.293 0.415 7.648 1.00 44.42 C ATOM 1382 CD1 ILE A 88 4.692 -2.418 6.791 1.00 13.25 C ATOM 0 H ILE A 88 4.542 0.884 4.065 1.00 20.41 H new ATOM 0 HA ILE A 88 5.981 2.095 6.329 1.00 44.33 H new ATOM 0 HB ILE A 88 6.321 -0.164 7.326 1.00 51.21 H new ATOM 0 HG12 ILE A 88 4.311 -1.027 5.217 1.00 2.30 H new ATOM 0 HG13 ILE A 88 5.983 -1.535 5.338 1.00 2.30 H new ATOM 0 HG21 ILE A 88 4.077 -0.418 8.317 1.00 44.42 H new ATOM 0 HG22 ILE A 88 4.577 1.288 8.235 1.00 44.42 H new ATOM 0 HG23 ILE A 88 3.405 0.647 7.059 1.00 44.42 H new ATOM 0 HD11 ILE A 88 4.476 -3.279 6.159 1.00 13.25 H new ATOM 0 HD12 ILE A 88 5.499 -2.667 7.480 1.00 13.25 H new ATOM 0 HD13 ILE A 88 3.800 -2.151 7.358 1.00 13.25 H new ATOM 1394 N ARG A 89 8.082 0.391 5.600 1.00 21.13 N ATOM 1395 CA ARG A 89 9.311 -0.067 4.936 1.00 61.31 C ATOM 1396 C ARG A 89 9.952 -1.236 5.693 1.00 72.10 C ATOM 1397 O ARG A 89 10.693 -1.040 6.657 1.00 73.33 O ATOM 1398 CB ARG A 89 10.338 1.072 4.782 1.00 14.42 C ATOM 1399 CG ARG A 89 9.996 2.097 3.701 1.00 75.41 C ATOM 1400 CD ARG A 89 9.841 1.453 2.323 1.00 4.24 C ATOM 1401 NE ARG A 89 11.041 0.728 1.887 1.00 32.50 N ATOM 1402 CZ ARG A 89 11.098 -0.001 0.797 1.00 71.43 C ATOM 1403 NH1 ARG A 89 10.064 -0.123 0.032 1.00 10.52 N ATOM 1404 NH2 ARG A 89 12.190 -0.604 0.472 1.00 1.33 N ATOM 0 H ARG A 89 8.114 0.339 6.618 1.00 21.13 H new ATOM 0 HA ARG A 89 9.019 -0.406 3.942 1.00 61.31 H new ATOM 0 HB2 ARG A 89 10.433 1.589 5.737 1.00 14.42 H new ATOM 0 HB3 ARG A 89 11.312 0.637 4.557 1.00 14.42 H new ATOM 0 HG2 ARG A 89 9.071 2.608 3.967 1.00 75.41 H new ATOM 0 HG3 ARG A 89 10.779 2.854 3.660 1.00 75.41 H new ATOM 0 HD2 ARG A 89 8.996 0.765 2.343 1.00 4.24 H new ATOM 0 HD3 ARG A 89 9.605 2.226 1.592 1.00 4.24 H new ATOM 0 HE ARG A 89 11.879 0.795 2.465 1.00 32.50 H new ATOM 0 HH11 ARG A 89 9.193 0.350 0.273 1.00 10.52 H new ATOM 0 HH12 ARG A 89 10.119 -0.692 -0.813 1.00 10.52 H new ATOM 0 HH21 ARG A 89 13.016 -0.516 1.063 1.00 1.33 H new ATOM 0 HH22 ARG A 89 12.228 -1.169 -0.376 1.00 1.33 H new