USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 612 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 117 ASN : amide:sc= -0.835 K(o=-0.96,f=-4.8!) USER MOD Set 1.2: A 119 GLN : amide:sc= -0.127 K(o=-0.96,f=-3!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 45 SER OG : rot 56:sc= 0.224 USER MOD Single : A 66 THR OG1 : rot -33:sc= 0.202 USER MOD Single : A 67 HIS : no HD1:sc= -0.369 X(o=-0.37,f=-0.064) USER MOD Single : A 74 SER OG : rot 180:sc= -1.7! USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 80 MET CE :methyl 153:sc= -3.12 (180deg=-6.82!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 84 GLN : amide:sc=-0.00526 X(o=-0.0053,f=0) USER MOD Single : A 86 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.0019) USER MOD Single : A 90 HIS :FLIP no HD1:sc= -2.29 F(o=-4.2!,f=-2.3) USER MOD Single : A 94 SER OG : rot -89:sc= 0.671 USER MOD Single : A 102 HIS :FLIP no HD1:sc= -1.72 F(o=-3.6!,f=-1.7) USER MOD Single : A 107 GLN :FLIP amide:sc= -1.74 F(o=-3!,f=-1.7) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 THR OG1 : rot 180:sc= -0.0981 USER MOD Single : A 113 GLN : amide:sc= -0.277 K(o=-0.28,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 301 N VAL A 32 -3.107 6.463 -6.018 1.00 0.00 N ATOM 302 CA VAL A 32 -1.709 6.097 -5.869 1.00 0.00 C ATOM 303 C VAL A 32 -1.607 4.824 -5.025 1.00 0.00 C ATOM 304 O VAL A 32 -1.110 3.802 -5.495 1.00 0.00 O ATOM 305 CB VAL A 32 -0.920 7.269 -5.280 1.00 0.00 C ATOM 306 CG1 VAL A 32 0.524 6.862 -4.979 1.00 0.00 C ATOM 307 CG2 VAL A 32 -0.966 8.482 -6.210 1.00 0.00 C ATOM 0 HA VAL A 32 -1.266 5.880 -6.841 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.391 7.551 -4.338 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.062 7.713 -4.562 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.529 6.042 -4.261 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.011 6.541 -5.900 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.398 9.301 -5.768 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.532 8.218 -7.174 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.001 8.793 -6.351 1.00 0.00 H new ATOM 317 N GLU A 33 -2.086 4.929 -3.794 1.00 0.00 N ATOM 318 CA GLU A 33 -2.056 3.799 -2.881 1.00 0.00 C ATOM 319 C GLU A 33 -2.583 2.541 -3.574 1.00 0.00 C ATOM 320 O GLU A 33 -1.879 1.537 -3.667 1.00 0.00 O ATOM 321 CB GLU A 33 -2.852 4.100 -1.610 1.00 0.00 C ATOM 322 CG GLU A 33 -2.737 2.951 -0.606 1.00 0.00 C ATOM 323 CD GLU A 33 -4.019 2.812 0.217 1.00 0.00 C ATOM 324 OE1 GLU A 33 -4.292 3.744 1.005 1.00 0.00 O ATOM 325 OE2 GLU A 33 -4.698 1.777 0.041 1.00 0.00 O ATOM 0 H GLU A 33 -2.497 5.779 -3.408 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.021 3.621 -2.588 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.486 5.021 -1.157 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.900 4.263 -1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.538 2.019 -1.135 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.891 3.127 0.059 1.00 0.00 H new ATOM 332 N ALA A 34 -3.819 2.637 -4.043 1.00 0.00 N ATOM 333 CA ALA A 34 -4.449 1.520 -4.725 1.00 0.00 C ATOM 334 C ALA A 34 -3.443 0.879 -5.683 1.00 0.00 C ATOM 335 O ALA A 34 -3.274 -0.340 -5.686 1.00 0.00 O ATOM 336 CB ALA A 34 -5.710 2.006 -5.444 1.00 0.00 C ATOM 0 H ALA A 34 -4.400 3.471 -3.964 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.755 0.757 -4.009 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.183 1.168 -5.956 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.405 2.426 -4.716 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.441 2.771 -6.172 1.00 0.00 H new ATOM 342 N ALA A 35 -2.800 1.728 -6.471 1.00 0.00 N ATOM 343 CA ALA A 35 -1.815 1.259 -7.431 1.00 0.00 C ATOM 344 C ALA A 35 -0.717 0.491 -6.693 1.00 0.00 C ATOM 345 O ALA A 35 -0.426 -0.657 -7.027 1.00 0.00 O ATOM 346 CB ALA A 35 -1.265 2.449 -8.220 1.00 0.00 C ATOM 0 H ALA A 35 -2.942 2.738 -6.464 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.271 0.576 -8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.526 2.098 -8.940 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.080 2.943 -8.748 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.796 3.155 -7.534 1.00 0.00 H new ATOM 352 N ILE A 36 -0.136 1.155 -5.704 1.00 0.00 N ATOM 353 CA ILE A 36 0.924 0.549 -4.917 1.00 0.00 C ATOM 354 C ILE A 36 0.584 -0.921 -4.658 1.00 0.00 C ATOM 355 O ILE A 36 1.455 -1.786 -4.737 1.00 0.00 O ATOM 356 CB ILE A 36 1.172 1.356 -3.641 1.00 0.00 C ATOM 357 CG1 ILE A 36 1.587 2.791 -3.973 1.00 0.00 C ATOM 358 CG2 ILE A 36 2.193 0.658 -2.740 1.00 0.00 C ATOM 359 CD1 ILE A 36 2.030 3.539 -2.713 1.00 0.00 C ATOM 0 H ILE A 36 -0.380 2.107 -5.430 1.00 0.00 H new ATOM 0 HA ILE A 36 1.865 0.568 -5.467 1.00 0.00 H new ATOM 0 HB ILE A 36 0.237 1.411 -3.084 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.400 2.780 -4.698 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.753 3.316 -4.438 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.351 1.253 -1.840 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.820 -0.328 -2.463 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.137 0.551 -3.274 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.320 4.556 -2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.206 3.570 -2.000 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.880 3.025 -2.264 1.00 0.00 H new ATOM 371 N ARG A 37 -0.683 -1.158 -4.354 1.00 0.00 N ATOM 372 CA ARG A 37 -1.148 -2.507 -4.083 1.00 0.00 C ATOM 373 C ARG A 37 -1.487 -3.224 -5.391 1.00 0.00 C ATOM 374 O ARG A 37 -0.886 -4.247 -5.717 1.00 0.00 O ATOM 375 CB ARG A 37 -2.385 -2.493 -3.182 1.00 0.00 C ATOM 376 CG ARG A 37 -2.770 -3.912 -2.759 1.00 0.00 C ATOM 377 CD ARG A 37 -4.272 -4.147 -2.934 1.00 0.00 C ATOM 378 NE ARG A 37 -4.833 -4.770 -1.714 1.00 0.00 N ATOM 379 CZ ARG A 37 -6.132 -4.745 -1.388 1.00 0.00 C ATOM 380 NH1 ARG A 37 -7.013 -4.129 -2.188 1.00 0.00 N ATOM 381 NH2 ARG A 37 -6.551 -5.337 -0.261 1.00 0.00 N ATOM 0 H ARG A 37 -1.403 -0.438 -4.289 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.345 -3.038 -3.571 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.189 -1.887 -2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.218 -2.028 -3.709 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.213 -4.636 -3.353 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.492 -4.073 -1.717 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.776 -3.201 -3.134 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.450 -4.791 -3.796 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.190 -5.248 -1.082 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.695 -3.679 -3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.002 -4.111 -1.939 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.881 -5.806 0.348 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.540 -5.318 -0.012 1.00 0.00 H new ATOM 395 N ALA A 38 -2.449 -2.660 -6.106 1.00 0.00 N ATOM 396 CA ALA A 38 -2.875 -3.232 -7.372 1.00 0.00 C ATOM 397 C ALA A 38 -1.650 -3.732 -8.139 1.00 0.00 C ATOM 398 O ALA A 38 -1.718 -4.746 -8.833 1.00 0.00 O ATOM 399 CB ALA A 38 -3.673 -2.192 -8.161 1.00 0.00 C ATOM 0 H ALA A 38 -2.946 -1.812 -5.833 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.531 -4.087 -7.205 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.992 -2.622 -9.110 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.549 -1.892 -7.586 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.047 -1.320 -8.350 1.00 0.00 H new ATOM 405 N LYS A 39 -0.557 -2.997 -7.989 1.00 0.00 N ATOM 406 CA LYS A 39 0.682 -3.353 -8.660 1.00 0.00 C ATOM 407 C LYS A 39 1.229 -4.648 -8.057 1.00 0.00 C ATOM 408 O LYS A 39 1.197 -5.698 -8.699 1.00 0.00 O ATOM 409 CB LYS A 39 1.671 -2.187 -8.611 1.00 0.00 C ATOM 410 CG LYS A 39 1.280 -1.094 -9.609 1.00 0.00 C ATOM 411 CD LYS A 39 2.120 -1.189 -10.884 1.00 0.00 C ATOM 412 CE LYS A 39 1.479 -0.395 -12.023 1.00 0.00 C ATOM 413 NZ LYS A 39 2.416 0.632 -12.531 1.00 0.00 N ATOM 0 H LYS A 39 -0.504 -2.157 -7.413 1.00 0.00 H new ATOM 0 HA LYS A 39 0.501 -3.544 -9.718 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.699 -1.772 -7.604 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.675 -2.547 -8.836 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.223 -1.186 -9.858 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.416 -0.114 -9.152 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.124 -0.810 -10.692 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.225 -2.233 -11.178 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.197 -1.070 -12.831 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.564 0.081 -11.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.965 1.162 -13.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.664 1.286 -11.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.278 0.171 -12.885 1.00 0.00 H new ATOM 427 N LEU A 40 1.717 -4.533 -6.831 1.00 0.00 N ATOM 428 CA LEU A 40 2.270 -5.682 -6.134 1.00 0.00 C ATOM 429 C LEU A 40 1.327 -6.875 -6.299 1.00 0.00 C ATOM 430 O LEU A 40 1.765 -8.025 -6.283 1.00 0.00 O ATOM 431 CB LEU A 40 2.570 -5.331 -4.676 1.00 0.00 C ATOM 432 CG LEU A 40 3.698 -4.323 -4.446 1.00 0.00 C ATOM 433 CD1 LEU A 40 3.944 -4.107 -2.952 1.00 0.00 C ATOM 434 CD2 LEU A 40 4.971 -4.748 -5.181 1.00 0.00 C ATOM 0 H LEU A 40 1.741 -3.661 -6.302 1.00 0.00 H new ATOM 0 HA LEU A 40 3.226 -5.969 -6.571 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.660 -4.937 -4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.818 -6.250 -4.145 1.00 0.00 H new ATOM 0 HG LEU A 40 3.390 -3.364 -4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.750 -3.386 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.035 -3.727 -2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.222 -5.054 -2.488 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.757 -4.015 -5.001 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.294 -5.723 -4.816 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.770 -4.810 -6.251 1.00 0.00 H new ATOM 446 N GLU A 41 0.049 -6.562 -6.452 1.00 0.00 N ATOM 447 CA GLU A 41 -0.960 -7.594 -6.619 1.00 0.00 C ATOM 448 C GLU A 41 -0.672 -8.420 -7.874 1.00 0.00 C ATOM 449 O GLU A 41 -0.812 -9.642 -7.863 1.00 0.00 O ATOM 450 CB GLU A 41 -2.363 -6.985 -6.673 1.00 0.00 C ATOM 451 CG GLU A 41 -2.968 -6.875 -5.272 1.00 0.00 C ATOM 452 CD GLU A 41 -4.476 -6.628 -5.343 1.00 0.00 C ATOM 453 OE1 GLU A 41 -4.874 -5.790 -6.181 1.00 0.00 O ATOM 454 OE2 GLU A 41 -5.196 -7.282 -4.558 1.00 0.00 O ATOM 0 H GLU A 41 -0.311 -5.608 -6.464 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.920 -8.257 -5.755 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.317 -5.997 -7.132 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.006 -7.599 -7.303 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.772 -7.791 -4.715 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.488 -6.062 -4.728 1.00 0.00 H new ATOM 461 N GLN A 42 -0.275 -7.719 -8.927 1.00 0.00 N ATOM 462 CA GLN A 42 0.034 -8.373 -10.187 1.00 0.00 C ATOM 463 C GLN A 42 1.548 -8.434 -10.396 1.00 0.00 C ATOM 464 O GLN A 42 2.020 -9.003 -11.379 1.00 0.00 O ATOM 465 CB GLN A 42 -0.653 -7.663 -11.356 1.00 0.00 C ATOM 466 CG GLN A 42 -0.237 -6.192 -11.424 1.00 0.00 C ATOM 467 CD GLN A 42 -0.697 -5.552 -12.735 1.00 0.00 C ATOM 468 OE1 GLN A 42 -1.481 -6.109 -13.486 1.00 0.00 O ATOM 469 NE2 GLN A 42 -0.169 -4.354 -12.967 1.00 0.00 N ATOM 0 H GLN A 42 -0.160 -6.705 -8.933 1.00 0.00 H new ATOM 0 HA GLN A 42 -0.349 -9.393 -10.148 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -0.396 -8.161 -12.291 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -1.735 -7.734 -11.244 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -0.665 -5.650 -10.581 1.00 0.00 H new ATOM 0 HG3 GLN A 42 0.847 -6.112 -11.337 1.00 0.00 H new ATOM 0 HE21 GLN A 42 0.482 -3.945 -12.296 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -0.414 -3.844 -13.816 1.00 0.00 H new ATOM 478 N ALA A 43 2.268 -7.841 -9.455 1.00 0.00 N ATOM 479 CA ALA A 43 3.719 -7.821 -9.523 1.00 0.00 C ATOM 480 C ALA A 43 4.282 -8.934 -8.637 1.00 0.00 C ATOM 481 O ALA A 43 5.313 -9.524 -8.956 1.00 0.00 O ATOM 482 CB ALA A 43 4.230 -6.437 -9.118 1.00 0.00 C ATOM 0 H ALA A 43 1.873 -7.370 -8.641 1.00 0.00 H new ATOM 0 HA ALA A 43 4.059 -8.008 -10.542 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.319 -6.422 -9.169 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.824 -5.687 -9.797 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.911 -6.215 -8.099 1.00 0.00 H new ATOM 488 N LEU A 44 3.581 -9.186 -7.542 1.00 0.00 N ATOM 489 CA LEU A 44 3.998 -10.218 -6.607 1.00 0.00 C ATOM 490 C LEU A 44 2.877 -11.249 -6.458 1.00 0.00 C ATOM 491 O LEU A 44 3.137 -12.449 -6.400 1.00 0.00 O ATOM 492 CB LEU A 44 4.440 -9.593 -5.282 1.00 0.00 C ATOM 493 CG LEU A 44 5.619 -8.622 -5.359 1.00 0.00 C ATOM 494 CD1 LEU A 44 5.720 -7.781 -4.084 1.00 0.00 C ATOM 495 CD2 LEU A 44 6.922 -9.364 -5.661 1.00 0.00 C ATOM 0 H LEU A 44 2.727 -8.694 -7.281 1.00 0.00 H new ATOM 0 HA LEU A 44 4.870 -10.749 -6.989 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.589 -9.067 -4.850 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.701 -10.397 -4.593 1.00 0.00 H new ATOM 0 HG LEU A 44 5.442 -7.934 -6.186 1.00 0.00 H new ATOM 0 HD11 LEU A 44 6.566 -7.099 -4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.803 -7.207 -3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.863 -8.437 -3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.744 -8.650 -5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.119 -10.090 -4.872 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.833 -9.881 -6.616 1.00 0.00 H new ATOM 507 N SER A 45 1.654 -10.742 -6.401 1.00 0.00 N ATOM 508 CA SER A 45 0.493 -11.603 -6.259 1.00 0.00 C ATOM 509 C SER A 45 0.634 -12.470 -5.006 1.00 0.00 C ATOM 510 O SER A 45 0.620 -13.697 -5.092 1.00 0.00 O ATOM 511 CB SER A 45 0.307 -12.484 -7.496 1.00 0.00 C ATOM 512 OG SER A 45 -1.061 -12.584 -7.880 1.00 0.00 O ATOM 0 H SER A 45 1.442 -9.745 -6.451 1.00 0.00 H new ATOM 0 HA SER A 45 -0.390 -10.972 -6.159 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.887 -12.074 -8.323 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.700 -13.480 -7.294 1.00 0.00 H new ATOM 0 HG SER A 45 -1.429 -11.686 -8.015 1.00 0.00 H new ATOM 518 N PRO A 46 0.770 -11.780 -3.842 1.00 0.00 N ATOM 519 CA PRO A 46 0.914 -12.474 -2.574 1.00 0.00 C ATOM 520 C PRO A 46 -0.424 -13.056 -2.113 1.00 0.00 C ATOM 521 O PRO A 46 -1.426 -12.956 -2.820 1.00 0.00 O ATOM 522 CB PRO A 46 1.470 -11.432 -1.617 1.00 0.00 C ATOM 523 CG PRO A 46 1.181 -10.083 -2.255 1.00 0.00 C ATOM 524 CD PRO A 46 0.791 -10.327 -3.704 1.00 0.00 C ATOM 0 HA PRO A 46 1.581 -13.334 -2.638 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.998 -11.510 -0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.541 -11.572 -1.467 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.377 -9.574 -1.724 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.058 -9.438 -2.199 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.183 -9.894 -3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.508 -9.874 -4.389 1.00 0.00 H new ATOM 532 N GLU A 47 -0.398 -13.651 -0.929 1.00 0.00 N ATOM 533 CA GLU A 47 -1.596 -14.249 -0.365 1.00 0.00 C ATOM 534 C GLU A 47 -2.372 -13.213 0.451 1.00 0.00 C ATOM 535 O GLU A 47 -3.567 -13.378 0.695 1.00 0.00 O ATOM 536 CB GLU A 47 -1.250 -15.472 0.486 1.00 0.00 C ATOM 537 CG GLU A 47 -0.602 -16.566 -0.364 1.00 0.00 C ATOM 538 CD GLU A 47 -1.619 -17.648 -0.733 1.00 0.00 C ATOM 539 OE1 GLU A 47 -2.185 -18.240 0.210 1.00 0.00 O ATOM 540 OE2 GLU A 47 -1.807 -17.858 -1.951 1.00 0.00 O ATOM 0 H GLU A 47 0.434 -13.732 -0.345 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.231 -14.587 -1.184 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.572 -15.181 1.289 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.154 -15.859 0.956 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.186 -16.128 -1.271 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.228 -17.013 0.183 1.00 0.00 H new ATOM 547 N VAL A 48 -1.661 -12.170 0.852 1.00 0.00 N ATOM 548 CA VAL A 48 -2.268 -11.108 1.636 1.00 0.00 C ATOM 549 C VAL A 48 -1.557 -9.787 1.335 1.00 0.00 C ATOM 550 O VAL A 48 -0.450 -9.550 1.815 1.00 0.00 O ATOM 551 CB VAL A 48 -2.244 -11.474 3.122 1.00 0.00 C ATOM 552 CG1 VAL A 48 -3.090 -10.498 3.941 1.00 0.00 C ATOM 553 CG2 VAL A 48 -2.706 -12.917 3.338 1.00 0.00 C ATOM 0 H VAL A 48 -0.670 -12.037 0.649 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.316 -10.984 1.362 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.214 -11.396 3.470 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.056 -10.781 4.993 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.696 -9.488 3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.122 -10.528 3.591 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.680 -13.152 4.402 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.724 -13.033 2.966 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.044 -13.595 2.800 1.00 0.00 H new ATOM 563 N LEU A 49 -2.224 -8.961 0.542 1.00 0.00 N ATOM 564 CA LEU A 49 -1.669 -7.670 0.171 1.00 0.00 C ATOM 565 C LEU A 49 -2.533 -6.558 0.769 1.00 0.00 C ATOM 566 O LEU A 49 -3.409 -6.017 0.095 1.00 0.00 O ATOM 567 CB LEU A 49 -1.507 -7.573 -1.348 1.00 0.00 C ATOM 568 CG LEU A 49 -0.181 -6.993 -1.845 1.00 0.00 C ATOM 569 CD1 LEU A 49 -0.099 -7.041 -3.372 1.00 0.00 C ATOM 570 CD2 LEU A 49 0.035 -5.578 -1.304 1.00 0.00 C ATOM 0 H LEU A 49 -3.143 -9.160 0.146 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.667 -7.553 0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.626 -8.571 -1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.319 -6.961 -1.742 1.00 0.00 H new ATOM 0 HG LEU A 49 0.629 -7.613 -1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 49 0.853 -6.623 -3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.176 -8.075 -3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.916 -6.459 -3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.984 -5.189 -1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.777 -4.932 -1.640 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.051 -5.604 -0.214 1.00 0.00 H new ATOM 582 N GLU A 50 -2.257 -6.249 2.027 1.00 0.00 N ATOM 583 CA GLU A 50 -2.998 -5.211 2.723 1.00 0.00 C ATOM 584 C GLU A 50 -2.315 -3.855 2.536 1.00 0.00 C ATOM 585 O GLU A 50 -1.089 -3.760 2.592 1.00 0.00 O ATOM 586 CB GLU A 50 -3.150 -5.548 4.208 1.00 0.00 C ATOM 587 CG GLU A 50 -4.413 -6.375 4.456 1.00 0.00 C ATOM 588 CD GLU A 50 -5.659 -5.486 4.456 1.00 0.00 C ATOM 589 OE1 GLU A 50 -5.697 -4.562 3.614 1.00 0.00 O ATOM 590 OE2 GLU A 50 -6.544 -5.750 5.297 1.00 0.00 O ATOM 0 H GLU A 50 -1.530 -6.699 2.583 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.998 -5.155 2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.276 -6.101 4.550 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.193 -4.628 4.791 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.508 -7.140 3.686 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.331 -6.893 5.412 1.00 0.00 H new ATOM 597 N LEU A 51 -3.137 -2.839 2.318 1.00 0.00 N ATOM 598 CA LEU A 51 -2.627 -1.492 2.122 1.00 0.00 C ATOM 599 C LEU A 51 -3.672 -0.482 2.600 1.00 0.00 C ATOM 600 O LEU A 51 -4.858 -0.625 2.308 1.00 0.00 O ATOM 601 CB LEU A 51 -2.196 -1.289 0.668 1.00 0.00 C ATOM 602 CG LEU A 51 -1.563 0.065 0.340 1.00 0.00 C ATOM 603 CD1 LEU A 51 -0.431 0.392 1.316 1.00 0.00 C ATOM 604 CD2 LEU A 51 -1.095 0.113 -1.116 1.00 0.00 C ATOM 0 H LEU A 51 -4.153 -2.921 2.273 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.731 -1.333 2.721 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.485 -2.073 0.408 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.068 -1.425 0.029 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.324 0.836 0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.002 1.359 1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.825 0.428 2.332 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.338 -0.378 1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.649 1.086 -1.323 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.355 -0.669 -1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.947 -0.044 -1.777 1.00 0.00 H new ATOM 616 N ARG A 52 -3.193 0.516 3.328 1.00 0.00 N ATOM 617 CA ARG A 52 -4.071 1.550 3.850 1.00 0.00 C ATOM 618 C ARG A 52 -3.344 2.896 3.883 1.00 0.00 C ATOM 619 O ARG A 52 -2.122 2.949 3.760 1.00 0.00 O ATOM 620 CB ARG A 52 -4.553 1.203 5.260 1.00 0.00 C ATOM 621 CG ARG A 52 -5.627 0.115 5.220 1.00 0.00 C ATOM 622 CD ARG A 52 -5.127 -1.174 5.875 1.00 0.00 C ATOM 623 NE ARG A 52 -6.114 -2.259 5.678 1.00 0.00 N ATOM 624 CZ ARG A 52 -7.225 -2.407 6.413 1.00 0.00 C ATOM 625 NH1 ARG A 52 -7.496 -1.541 7.399 1.00 0.00 N ATOM 626 NH2 ARG A 52 -8.064 -3.421 6.163 1.00 0.00 N ATOM 0 H ARG A 52 -2.208 0.631 3.569 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.935 1.616 3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.710 0.865 5.863 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.952 2.096 5.742 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -6.523 0.464 5.734 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.910 -0.084 4.186 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.168 -1.462 5.445 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.962 -1.010 6.940 1.00 0.00 H new ATOM 0 HE ARG A 52 -5.938 -2.937 4.936 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.857 -0.769 7.590 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -8.341 -1.653 7.958 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -7.857 -4.081 5.413 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -8.909 -3.533 6.723 1.00 0.00 H new ATOM 794 N THR A 66 2.376 10.958 1.721 1.00 0.00 N ATOM 795 CA THR A 66 3.785 10.618 1.829 1.00 0.00 C ATOM 796 C THR A 66 3.984 9.487 2.840 1.00 0.00 C ATOM 797 O THR A 66 5.071 8.918 2.933 1.00 0.00 O ATOM 798 CB THR A 66 4.553 11.892 2.184 1.00 0.00 C ATOM 799 OG1 THR A 66 4.047 12.258 3.465 1.00 0.00 O ATOM 800 CG2 THR A 66 4.178 13.072 1.284 1.00 0.00 C ATOM 0 HA THR A 66 4.174 10.240 0.884 1.00 0.00 H new ATOM 0 HB THR A 66 5.624 11.703 2.107 1.00 0.00 H new ATOM 0 HG1 THR A 66 3.103 12.002 3.529 1.00 0.00 H new ATOM 0 HG21 THR A 66 4.752 13.951 1.578 1.00 0.00 H new ATOM 0 HG22 THR A 66 4.402 12.824 0.246 1.00 0.00 H new ATOM 0 HG23 THR A 66 3.113 13.283 1.385 1.00 0.00 H new ATOM 808 N HIS A 67 2.919 9.195 3.571 1.00 0.00 N ATOM 809 CA HIS A 67 2.963 8.143 4.572 1.00 0.00 C ATOM 810 C HIS A 67 1.955 7.050 4.212 1.00 0.00 C ATOM 811 O HIS A 67 0.786 7.338 3.958 1.00 0.00 O ATOM 812 CB HIS A 67 2.742 8.715 5.973 1.00 0.00 C ATOM 813 CG HIS A 67 3.388 7.910 7.075 1.00 0.00 C ATOM 814 ND1 HIS A 67 2.879 7.854 8.361 1.00 0.00 N ATOM 815 CD2 HIS A 67 4.506 7.128 7.069 1.00 0.00 C ATOM 816 CE1 HIS A 67 3.663 7.072 9.088 1.00 0.00 C ATOM 817 NE2 HIS A 67 4.671 6.623 8.286 1.00 0.00 N ATOM 0 H HIS A 67 2.019 9.669 3.490 1.00 0.00 H new ATOM 0 HA HIS A 67 3.953 7.687 4.582 1.00 0.00 H new ATOM 0 HB2 HIS A 67 3.132 9.732 6.004 1.00 0.00 H new ATOM 0 HB3 HIS A 67 1.671 8.778 6.164 1.00 0.00 H new ATOM 0 HD2 HIS A 67 5.148 6.950 6.219 1.00 0.00 H new ATOM 0 HE1 HIS A 67 3.528 6.832 10.132 1.00 0.00 H new ATOM 0 HE2 HIS A 67 5.427 6.002 8.574 1.00 0.00 H new ATOM 825 N PHE A 68 2.444 5.818 4.202 1.00 0.00 N ATOM 826 CA PHE A 68 1.600 4.681 3.877 1.00 0.00 C ATOM 827 C PHE A 68 2.129 3.402 4.530 1.00 0.00 C ATOM 828 O PHE A 68 3.266 3.363 4.995 1.00 0.00 O ATOM 829 CB PHE A 68 1.637 4.516 2.356 1.00 0.00 C ATOM 830 CG PHE A 68 0.598 5.360 1.614 1.00 0.00 C ATOM 831 CD1 PHE A 68 -0.721 5.039 1.693 1.00 0.00 C ATOM 832 CD2 PHE A 68 0.994 6.430 0.874 1.00 0.00 C ATOM 833 CE1 PHE A 68 -1.685 5.822 1.004 1.00 0.00 C ATOM 834 CE2 PHE A 68 0.031 7.213 0.185 1.00 0.00 C ATOM 835 CZ PHE A 68 -1.289 6.892 0.265 1.00 0.00 C ATOM 0 H PHE A 68 3.414 5.583 4.414 1.00 0.00 H new ATOM 0 HA PHE A 68 0.588 4.852 4.243 1.00 0.00 H new ATOM 0 HB2 PHE A 68 2.631 4.782 1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 68 1.480 3.466 2.111 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.036 4.189 2.280 1.00 0.00 H new ATOM 0 HD2 PHE A 68 2.042 6.684 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -2.733 5.567 1.067 1.00 0.00 H new ATOM 0 HE2 PHE A 68 0.346 8.063 -0.402 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.022 7.487 -0.259 1.00 0.00 H new ATOM 845 N ARG A 69 1.278 2.387 4.542 1.00 0.00 N ATOM 846 CA ARG A 69 1.645 1.109 5.130 1.00 0.00 C ATOM 847 C ARG A 69 1.075 -0.041 4.298 1.00 0.00 C ATOM 848 O ARG A 69 -0.140 -0.174 4.165 1.00 0.00 O ATOM 849 CB ARG A 69 1.129 0.995 6.566 1.00 0.00 C ATOM 850 CG ARG A 69 1.790 -0.177 7.294 1.00 0.00 C ATOM 851 CD ARG A 69 2.004 0.148 8.774 1.00 0.00 C ATOM 852 NE ARG A 69 3.349 -0.296 9.200 1.00 0.00 N ATOM 853 CZ ARG A 69 3.920 0.047 10.363 1.00 0.00 C ATOM 854 NH1 ARG A 69 3.266 0.840 11.222 1.00 0.00 N ATOM 855 NH2 ARG A 69 5.146 -0.404 10.667 1.00 0.00 N ATOM 0 H ARG A 69 0.335 2.423 4.154 1.00 0.00 H new ATOM 0 HA ARG A 69 2.733 1.049 5.141 1.00 0.00 H new ATOM 0 HB2 ARG A 69 1.330 1.922 7.103 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.047 0.860 6.558 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.167 -1.066 7.200 1.00 0.00 H new ATOM 0 HG3 ARG A 69 2.747 -0.407 6.826 1.00 0.00 H new ATOM 0 HD2 ARG A 69 1.897 1.220 8.939 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.241 -0.345 9.377 1.00 0.00 H new ATOM 0 HE ARG A 69 3.875 -0.901 8.569 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.333 1.183 10.991 1.00 0.00 H new ATOM 0 HH12 ARG A 69 3.701 1.101 12.107 1.00 0.00 H new ATOM 0 HH21 ARG A 69 5.644 -1.008 10.013 1.00 0.00 H new ATOM 0 HH22 ARG A 69 5.581 -0.143 11.552 1.00 0.00 H new ATOM 869 N VAL A 70 1.981 -0.844 3.758 1.00 0.00 N ATOM 870 CA VAL A 70 1.584 -1.979 2.943 1.00 0.00 C ATOM 871 C VAL A 70 2.023 -3.274 3.630 1.00 0.00 C ATOM 872 O VAL A 70 3.050 -3.305 4.305 1.00 0.00 O ATOM 873 CB VAL A 70 2.150 -1.831 1.529 1.00 0.00 C ATOM 874 CG1 VAL A 70 3.514 -2.514 1.410 1.00 0.00 C ATOM 875 CG2 VAL A 70 1.172 -2.375 0.487 1.00 0.00 C ATOM 0 H VAL A 70 2.989 -0.731 3.869 1.00 0.00 H new ATOM 0 HA VAL A 70 0.499 -2.016 2.843 1.00 0.00 H new ATOM 0 HB VAL A 70 2.290 -0.768 1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 70 3.894 -2.394 0.395 1.00 0.00 H new ATOM 0 HG12 VAL A 70 4.211 -2.060 2.114 1.00 0.00 H new ATOM 0 HG13 VAL A 70 3.410 -3.575 1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 70 1.599 -2.257 -0.509 1.00 0.00 H new ATOM 0 HG22 VAL A 70 0.986 -3.432 0.680 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.233 -1.824 0.547 1.00 0.00 H new ATOM 885 N ALA A 71 1.222 -4.311 3.434 1.00 0.00 N ATOM 886 CA ALA A 71 1.515 -5.605 4.026 1.00 0.00 C ATOM 887 C ALA A 71 1.462 -6.681 2.940 1.00 0.00 C ATOM 888 O ALA A 71 0.384 -7.142 2.569 1.00 0.00 O ATOM 889 CB ALA A 71 0.532 -5.879 5.167 1.00 0.00 C ATOM 0 H ALA A 71 0.370 -4.281 2.874 1.00 0.00 H new ATOM 0 HA ALA A 71 2.519 -5.614 4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 71 0.752 -6.850 5.611 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.629 -5.102 5.926 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.486 -5.880 4.778 1.00 0.00 H new ATOM 895 N VAL A 72 2.641 -7.052 2.462 1.00 0.00 N ATOM 896 CA VAL A 72 2.743 -8.066 1.426 1.00 0.00 C ATOM 897 C VAL A 72 2.983 -9.430 2.076 1.00 0.00 C ATOM 898 O VAL A 72 3.787 -9.549 2.999 1.00 0.00 O ATOM 899 CB VAL A 72 3.833 -7.682 0.424 1.00 0.00 C ATOM 900 CG1 VAL A 72 5.213 -7.683 1.086 1.00 0.00 C ATOM 901 CG2 VAL A 72 3.809 -8.608 -0.794 1.00 0.00 C ATOM 0 H VAL A 72 3.534 -6.669 2.773 1.00 0.00 H new ATOM 0 HA VAL A 72 1.812 -8.133 0.864 1.00 0.00 H new ATOM 0 HB VAL A 72 3.628 -6.669 0.079 1.00 0.00 H new ATOM 0 HG11 VAL A 72 5.969 -7.407 0.351 1.00 0.00 H new ATOM 0 HG12 VAL A 72 5.224 -6.965 1.906 1.00 0.00 H new ATOM 0 HG13 VAL A 72 5.430 -8.679 1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 72 4.594 -8.313 -1.491 1.00 0.00 H new ATOM 0 HG22 VAL A 72 3.976 -9.636 -0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.840 -8.535 -1.287 1.00 0.00 H new ATOM 911 N VAL A 73 2.270 -10.425 1.569 1.00 0.00 N ATOM 912 CA VAL A 73 2.395 -11.776 2.088 1.00 0.00 C ATOM 913 C VAL A 73 2.604 -12.748 0.925 1.00 0.00 C ATOM 914 O VAL A 73 1.645 -13.325 0.413 1.00 0.00 O ATOM 915 CB VAL A 73 1.175 -12.123 2.945 1.00 0.00 C ATOM 916 CG1 VAL A 73 1.224 -13.581 3.403 1.00 0.00 C ATOM 917 CG2 VAL A 73 1.058 -11.175 4.140 1.00 0.00 C ATOM 0 H VAL A 73 1.603 -10.322 0.804 1.00 0.00 H new ATOM 0 HA VAL A 73 3.266 -11.855 2.739 1.00 0.00 H new ATOM 0 HB VAL A 73 0.285 -11.996 2.329 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.346 -13.801 4.010 1.00 0.00 H new ATOM 0 HG12 VAL A 73 1.236 -14.236 2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 73 2.125 -13.747 3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 73 0.183 -11.443 4.733 1.00 0.00 H new ATOM 0 HG22 VAL A 73 1.953 -11.255 4.757 1.00 0.00 H new ATOM 0 HG23 VAL A 73 0.954 -10.150 3.783 1.00 0.00 H new ATOM 927 N SER A 74 3.863 -12.899 0.541 1.00 0.00 N ATOM 928 CA SER A 74 4.210 -13.791 -0.552 1.00 0.00 C ATOM 929 C SER A 74 5.386 -14.682 -0.148 1.00 0.00 C ATOM 930 O SER A 74 6.066 -14.408 0.840 1.00 0.00 O ATOM 931 CB SER A 74 4.552 -13.003 -1.818 1.00 0.00 C ATOM 932 OG SER A 74 3.694 -13.341 -2.905 1.00 0.00 O ATOM 0 H SER A 74 4.655 -12.419 0.967 1.00 0.00 H new ATOM 0 HA SER A 74 3.345 -14.418 -0.769 1.00 0.00 H new ATOM 0 HB2 SER A 74 4.474 -11.935 -1.613 1.00 0.00 H new ATOM 0 HB3 SER A 74 5.587 -13.199 -2.098 1.00 0.00 H new ATOM 0 HG SER A 74 3.943 -12.816 -3.694 1.00 0.00 H new ATOM 938 N SER A 75 5.590 -15.730 -0.932 1.00 0.00 N ATOM 939 CA SER A 75 6.673 -16.663 -0.667 1.00 0.00 C ATOM 940 C SER A 75 7.954 -16.186 -1.354 1.00 0.00 C ATOM 941 O SER A 75 8.985 -16.853 -1.284 1.00 0.00 O ATOM 942 CB SER A 75 6.312 -18.073 -1.139 1.00 0.00 C ATOM 943 OG SER A 75 5.850 -18.084 -2.487 1.00 0.00 O ATOM 0 H SER A 75 5.024 -15.954 -1.751 1.00 0.00 H new ATOM 0 HA SER A 75 6.837 -16.700 0.410 1.00 0.00 H new ATOM 0 HB2 SER A 75 7.185 -18.719 -1.050 1.00 0.00 H new ATOM 0 HB3 SER A 75 5.541 -18.487 -0.488 1.00 0.00 H new ATOM 0 HG SER A 75 5.632 -19.002 -2.751 1.00 0.00 H new ATOM 949 N ARG A 76 7.847 -15.034 -2.001 1.00 0.00 N ATOM 950 CA ARG A 76 8.985 -14.460 -2.699 1.00 0.00 C ATOM 951 C ARG A 76 10.114 -14.156 -1.713 1.00 0.00 C ATOM 952 O ARG A 76 11.284 -14.392 -2.011 1.00 0.00 O ATOM 953 CB ARG A 76 8.592 -13.173 -3.426 1.00 0.00 C ATOM 954 CG ARG A 76 7.623 -13.465 -4.574 1.00 0.00 C ATOM 955 CD ARG A 76 8.371 -13.598 -5.902 1.00 0.00 C ATOM 956 NE ARG A 76 9.490 -14.555 -5.759 1.00 0.00 N ATOM 957 CZ ARG A 76 9.366 -15.883 -5.892 1.00 0.00 C ATOM 958 NH1 ARG A 76 8.170 -16.419 -6.173 1.00 0.00 N ATOM 959 NH2 ARG A 76 10.437 -16.674 -5.745 1.00 0.00 N ATOM 0 H ARG A 76 6.990 -14.483 -2.056 1.00 0.00 H new ATOM 0 HA ARG A 76 9.326 -15.189 -3.434 1.00 0.00 H new ATOM 0 HB2 ARG A 76 8.130 -12.481 -2.723 1.00 0.00 H new ATOM 0 HB3 ARG A 76 9.485 -12.684 -3.815 1.00 0.00 H new ATOM 0 HG2 ARG A 76 7.075 -14.384 -4.367 1.00 0.00 H new ATOM 0 HG3 ARG A 76 6.887 -12.665 -4.646 1.00 0.00 H new ATOM 0 HD2 ARG A 76 7.688 -13.938 -6.681 1.00 0.00 H new ATOM 0 HD3 ARG A 76 8.751 -12.625 -6.214 1.00 0.00 H new ATOM 0 HE ARG A 76 10.414 -14.181 -5.546 1.00 0.00 H new ATOM 0 HH11 ARG A 76 7.355 -15.816 -6.286 1.00 0.00 H new ATOM 0 HH12 ARG A 76 8.075 -17.430 -6.274 1.00 0.00 H new ATOM 0 HH21 ARG A 76 11.347 -16.266 -5.532 1.00 0.00 H new ATOM 0 HH22 ARG A 76 10.342 -17.685 -5.846 1.00 0.00 H new ATOM 973 N PHE A 77 9.725 -13.636 -0.558 1.00 0.00 N ATOM 974 CA PHE A 77 10.690 -13.297 0.474 1.00 0.00 C ATOM 975 C PHE A 77 10.982 -14.503 1.369 1.00 0.00 C ATOM 976 O PHE A 77 11.132 -14.359 2.581 1.00 0.00 O ATOM 977 CB PHE A 77 10.068 -12.186 1.322 1.00 0.00 C ATOM 978 CG PHE A 77 9.302 -11.139 0.510 1.00 0.00 C ATOM 979 CD1 PHE A 77 9.964 -10.351 -0.380 1.00 0.00 C ATOM 980 CD2 PHE A 77 7.961 -10.995 0.678 1.00 0.00 C ATOM 981 CE1 PHE A 77 9.254 -9.379 -1.133 1.00 0.00 C ATOM 982 CE2 PHE A 77 7.250 -10.023 -0.075 1.00 0.00 C ATOM 983 CZ PHE A 77 7.912 -9.236 -0.964 1.00 0.00 C ATOM 0 H PHE A 77 8.754 -13.441 -0.314 1.00 0.00 H new ATOM 0 HA PHE A 77 11.628 -12.982 0.017 1.00 0.00 H new ATOM 0 HB2 PHE A 77 9.391 -12.634 2.049 1.00 0.00 H new ATOM 0 HB3 PHE A 77 10.857 -11.688 1.886 1.00 0.00 H new ATOM 0 HD1 PHE A 77 11.030 -10.465 -0.514 1.00 0.00 H new ATOM 0 HD2 PHE A 77 7.436 -11.620 1.385 1.00 0.00 H new ATOM 0 HE1 PHE A 77 9.779 -8.754 -1.840 1.00 0.00 H new ATOM 0 HE2 PHE A 77 6.184 -9.909 0.059 1.00 0.00 H new ATOM 0 HZ PHE A 77 7.372 -8.497 -1.537 1.00 0.00 H new ATOM 993 N GLU A 78 11.053 -15.665 0.737 1.00 0.00 N ATOM 994 CA GLU A 78 11.324 -16.895 1.462 1.00 0.00 C ATOM 995 C GLU A 78 12.827 -17.046 1.708 1.00 0.00 C ATOM 996 O GLU A 78 13.490 -17.846 1.049 1.00 0.00 O ATOM 997 CB GLU A 78 10.767 -18.107 0.712 1.00 0.00 C ATOM 998 CG GLU A 78 9.404 -18.519 1.271 1.00 0.00 C ATOM 999 CD GLU A 78 9.333 -20.032 1.486 1.00 0.00 C ATOM 1000 OE1 GLU A 78 10.115 -20.523 2.328 1.00 0.00 O ATOM 1001 OE2 GLU A 78 8.498 -20.663 0.803 1.00 0.00 O ATOM 0 H GLU A 78 10.928 -15.781 -0.269 1.00 0.00 H new ATOM 0 HA GLU A 78 10.821 -16.843 2.428 1.00 0.00 H new ATOM 0 HB2 GLU A 78 10.673 -17.871 -0.348 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.464 -18.941 0.793 1.00 0.00 H new ATOM 0 HG2 GLU A 78 9.224 -18.005 2.215 1.00 0.00 H new ATOM 0 HG3 GLU A 78 8.617 -18.209 0.584 1.00 0.00 H new ATOM 1008 N GLY A 79 13.319 -16.266 2.658 1.00 0.00 N ATOM 1009 CA GLY A 79 14.731 -16.302 3.000 1.00 0.00 C ATOM 1010 C GLY A 79 15.486 -15.150 2.335 1.00 0.00 C ATOM 1011 O GLY A 79 16.684 -15.256 2.074 1.00 0.00 O ATOM 0 H GLY A 79 12.765 -15.605 3.202 1.00 0.00 H new ATOM 0 HA2 GLY A 79 14.848 -16.242 4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 79 15.161 -17.253 2.685 1.00 0.00 H new ATOM 1015 N MET A 80 14.755 -14.075 2.080 1.00 0.00 N ATOM 1016 CA MET A 80 15.341 -12.903 1.451 1.00 0.00 C ATOM 1017 C MET A 80 15.751 -11.866 2.498 1.00 0.00 C ATOM 1018 O MET A 80 15.224 -11.858 3.609 1.00 0.00 O ATOM 1019 CB MET A 80 14.329 -12.282 0.485 1.00 0.00 C ATOM 1020 CG MET A 80 14.448 -12.904 -0.908 1.00 0.00 C ATOM 1021 SD MET A 80 13.165 -12.265 -1.972 1.00 0.00 S ATOM 1022 CE MET A 80 14.163 -11.560 -3.273 1.00 0.00 C ATOM 0 H MET A 80 13.762 -13.991 2.297 1.00 0.00 H new ATOM 0 HA MET A 80 16.233 -13.214 0.907 1.00 0.00 H new ATOM 0 HB2 MET A 80 13.319 -12.428 0.867 1.00 0.00 H new ATOM 0 HB3 MET A 80 14.494 -11.206 0.422 1.00 0.00 H new ATOM 0 HG2 MET A 80 15.427 -12.683 -1.332 1.00 0.00 H new ATOM 0 HG3 MET A 80 14.368 -13.989 -0.839 1.00 0.00 H new ATOM 0 HE1 MET A 80 13.596 -11.553 -4.204 1.00 0.00 H new ATOM 0 HE2 MET A 80 14.438 -10.539 -3.008 1.00 0.00 H new ATOM 0 HE3 MET A 80 15.066 -12.157 -3.403 1.00 0.00 H new ATOM 1032 N SER A 81 16.688 -11.015 2.106 1.00 0.00 N ATOM 1033 CA SER A 81 17.175 -9.975 2.996 1.00 0.00 C ATOM 1034 C SER A 81 16.077 -8.938 3.240 1.00 0.00 C ATOM 1035 O SER A 81 15.036 -8.965 2.585 1.00 0.00 O ATOM 1036 CB SER A 81 18.425 -9.302 2.426 1.00 0.00 C ATOM 1037 OG SER A 81 19.596 -9.636 3.165 1.00 0.00 O ATOM 0 H SER A 81 17.123 -11.025 1.183 1.00 0.00 H new ATOM 0 HA SER A 81 17.446 -10.437 3.945 1.00 0.00 H new ATOM 0 HB2 SER A 81 18.555 -9.601 1.386 1.00 0.00 H new ATOM 0 HB3 SER A 81 18.289 -8.221 2.432 1.00 0.00 H new ATOM 0 HG SER A 81 20.372 -9.188 2.768 1.00 0.00 H new ATOM 1043 N PRO A 82 16.354 -8.024 4.208 1.00 0.00 N ATOM 1044 CA PRO A 82 15.402 -6.979 4.546 1.00 0.00 C ATOM 1045 C PRO A 82 15.382 -5.888 3.473 1.00 0.00 C ATOM 1046 O PRO A 82 14.353 -5.253 3.248 1.00 0.00 O ATOM 1047 CB PRO A 82 15.846 -6.467 5.906 1.00 0.00 C ATOM 1048 CG PRO A 82 17.290 -6.915 6.069 1.00 0.00 C ATOM 1049 CD PRO A 82 17.577 -7.961 5.004 1.00 0.00 C ATOM 0 HA PRO A 82 14.375 -7.343 4.588 1.00 0.00 H new ATOM 0 HB2 PRO A 82 15.765 -5.381 5.960 1.00 0.00 H new ATOM 0 HB3 PRO A 82 15.219 -6.873 6.700 1.00 0.00 H new ATOM 0 HG2 PRO A 82 17.967 -6.067 5.963 1.00 0.00 H new ATOM 0 HG3 PRO A 82 17.451 -7.329 7.064 1.00 0.00 H new ATOM 0 HD2 PRO A 82 18.434 -7.679 4.392 1.00 0.00 H new ATOM 0 HD3 PRO A 82 17.809 -8.928 5.451 1.00 0.00 H new ATOM 1057 N LEU A 83 16.531 -5.705 2.840 1.00 0.00 N ATOM 1058 CA LEU A 83 16.658 -4.701 1.796 1.00 0.00 C ATOM 1059 C LEU A 83 16.004 -5.220 0.514 1.00 0.00 C ATOM 1060 O LEU A 83 15.136 -4.560 -0.056 1.00 0.00 O ATOM 1061 CB LEU A 83 18.122 -4.295 1.619 1.00 0.00 C ATOM 1062 CG LEU A 83 18.365 -2.917 0.999 1.00 0.00 C ATOM 1063 CD1 LEU A 83 19.815 -2.474 1.201 1.00 0.00 C ATOM 1064 CD2 LEU A 83 17.961 -2.901 -0.476 1.00 0.00 C ATOM 0 H LEU A 83 17.382 -6.234 3.029 1.00 0.00 H new ATOM 0 HA LEU A 83 16.130 -3.789 2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 83 18.607 -4.323 2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 83 18.613 -5.043 0.997 1.00 0.00 H new ATOM 0 HG LEU A 83 17.732 -2.194 1.514 1.00 0.00 H new ATOM 0 HD11 LEU A 83 19.961 -1.492 0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 83 20.034 -2.421 2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 83 20.484 -3.193 0.728 1.00 0.00 H new ATOM 0 HD21 LEU A 83 18.144 -1.910 -0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 83 18.549 -3.639 -1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 83 16.902 -3.143 -0.566 1.00 0.00 H new ATOM 1076 N GLN A 84 16.446 -6.398 0.097 1.00 0.00 N ATOM 1077 CA GLN A 84 15.915 -7.012 -1.108 1.00 0.00 C ATOM 1078 C GLN A 84 14.387 -6.933 -1.115 1.00 0.00 C ATOM 1079 O GLN A 84 13.792 -6.425 -2.064 1.00 0.00 O ATOM 1080 CB GLN A 84 16.389 -8.461 -1.239 1.00 0.00 C ATOM 1081 CG GLN A 84 17.859 -8.520 -1.659 1.00 0.00 C ATOM 1082 CD GLN A 84 18.174 -9.840 -2.367 1.00 0.00 C ATOM 1083 OE1 GLN A 84 17.749 -10.093 -3.482 1.00 0.00 O ATOM 1084 NE2 GLN A 84 18.941 -10.664 -1.659 1.00 0.00 N ATOM 0 H GLN A 84 17.165 -6.943 0.572 1.00 0.00 H new ATOM 0 HA GLN A 84 16.292 -6.461 -1.970 1.00 0.00 H new ATOM 0 HB2 GLN A 84 16.257 -8.978 -0.288 1.00 0.00 H new ATOM 0 HB3 GLN A 84 15.776 -8.983 -1.973 1.00 0.00 H new ATOM 0 HG2 GLN A 84 18.086 -7.685 -2.322 1.00 0.00 H new ATOM 0 HG3 GLN A 84 18.496 -8.413 -0.781 1.00 0.00 H new ATOM 0 HE21 GLN A 84 19.263 -10.390 -0.731 1.00 0.00 H new ATOM 0 HE22 GLN A 84 19.207 -11.570 -2.044 1.00 0.00 H new ATOM 1093 N ARG A 85 13.795 -7.443 -0.045 1.00 0.00 N ATOM 1094 CA ARG A 85 12.348 -7.437 0.084 1.00 0.00 C ATOM 1095 C ARG A 85 11.781 -6.086 -0.356 1.00 0.00 C ATOM 1096 O ARG A 85 11.064 -6.004 -1.353 1.00 0.00 O ATOM 1097 CB ARG A 85 11.922 -7.714 1.527 1.00 0.00 C ATOM 1098 CG ARG A 85 12.196 -9.171 1.909 1.00 0.00 C ATOM 1099 CD ARG A 85 12.256 -9.337 3.429 1.00 0.00 C ATOM 1100 NE ARG A 85 12.746 -10.690 3.771 1.00 0.00 N ATOM 1101 CZ ARG A 85 12.866 -11.152 5.024 1.00 0.00 C ATOM 1102 NH1 ARG A 85 12.533 -10.371 6.060 1.00 0.00 N ATOM 1103 NH2 ARG A 85 13.320 -12.394 5.240 1.00 0.00 N ATOM 0 H ARG A 85 14.291 -7.863 0.741 1.00 0.00 H new ATOM 0 HA ARG A 85 11.956 -8.226 -0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 85 12.460 -7.050 2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 85 10.860 -7.497 1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 85 11.414 -9.811 1.500 1.00 0.00 H new ATOM 0 HG3 ARG A 85 13.138 -9.496 1.467 1.00 0.00 H new ATOM 0 HD2 ARG A 85 12.915 -8.583 3.860 1.00 0.00 H new ATOM 0 HD3 ARG A 85 11.267 -9.180 3.860 1.00 0.00 H new ATOM 0 HE ARG A 85 13.009 -11.311 3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 85 12.188 -9.425 5.896 1.00 0.00 H new ATOM 0 HH12 ARG A 85 12.624 -10.722 7.013 1.00 0.00 H new ATOM 0 HH21 ARG A 85 13.574 -12.988 4.451 1.00 0.00 H new ATOM 0 HH22 ARG A 85 13.411 -12.745 6.193 1.00 0.00 H new ATOM 1117 N HIS A 86 12.125 -5.059 0.407 1.00 0.00 N ATOM 1118 CA HIS A 86 11.660 -3.715 0.108 1.00 0.00 C ATOM 1119 C HIS A 86 12.060 -3.340 -1.320 1.00 0.00 C ATOM 1120 O HIS A 86 11.270 -2.748 -2.054 1.00 0.00 O ATOM 1121 CB HIS A 86 12.173 -2.718 1.149 1.00 0.00 C ATOM 1122 CG HIS A 86 11.594 -2.918 2.529 1.00 0.00 C ATOM 1123 ND1 HIS A 86 11.402 -1.876 3.420 1.00 0.00 N ATOM 1124 CD2 HIS A 86 11.166 -4.049 3.161 1.00 0.00 C ATOM 1125 CE1 HIS A 86 10.882 -2.369 4.535 1.00 0.00 C ATOM 1126 NE2 HIS A 86 10.737 -3.716 4.372 1.00 0.00 N ATOM 0 H HIS A 86 12.720 -5.130 1.232 1.00 0.00 H new ATOM 0 HA HIS A 86 10.572 -3.682 0.164 1.00 0.00 H new ATOM 0 HB2 HIS A 86 13.259 -2.796 1.207 1.00 0.00 H new ATOM 0 HB3 HIS A 86 11.943 -1.707 0.813 1.00 0.00 H new ATOM 0 HD2 HIS A 86 11.175 -5.046 2.746 1.00 0.00 H new ATOM 0 HE1 HIS A 86 10.619 -1.804 5.417 1.00 0.00 H new ATOM 0 HE2 HIS A 86 10.361 -4.361 5.067 1.00 0.00 H new ATOM 1134 N ARG A 87 13.286 -3.699 -1.671 1.00 0.00 N ATOM 1135 CA ARG A 87 13.800 -3.407 -2.998 1.00 0.00 C ATOM 1136 C ARG A 87 12.834 -3.923 -4.067 1.00 0.00 C ATOM 1137 O ARG A 87 12.402 -3.167 -4.935 1.00 0.00 O ATOM 1138 CB ARG A 87 15.173 -4.048 -3.210 1.00 0.00 C ATOM 1139 CG ARG A 87 15.877 -3.446 -4.428 1.00 0.00 C ATOM 1140 CD ARG A 87 16.871 -4.440 -5.033 1.00 0.00 C ATOM 1141 NE ARG A 87 18.169 -3.772 -5.276 1.00 0.00 N ATOM 1142 CZ ARG A 87 19.259 -4.396 -5.743 1.00 0.00 C ATOM 1143 NH1 ARG A 87 19.214 -5.706 -6.021 1.00 0.00 N ATOM 1144 NH2 ARG A 87 20.394 -3.709 -5.933 1.00 0.00 N ATOM 0 H ARG A 87 13.938 -4.190 -1.059 1.00 0.00 H new ATOM 0 HA ARG A 87 13.899 -2.325 -3.084 1.00 0.00 H new ATOM 0 HB2 ARG A 87 15.787 -3.902 -2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 87 15.059 -5.123 -3.346 1.00 0.00 H new ATOM 0 HG2 ARG A 87 15.138 -3.164 -5.177 1.00 0.00 H new ATOM 0 HG3 ARG A 87 16.400 -2.535 -4.137 1.00 0.00 H new ATOM 0 HD2 ARG A 87 17.008 -5.286 -4.359 1.00 0.00 H new ATOM 0 HD3 ARG A 87 16.477 -4.838 -5.968 1.00 0.00 H new ATOM 0 HE ARG A 87 18.238 -2.774 -5.075 1.00 0.00 H new ATOM 0 HH11 ARG A 87 18.350 -6.228 -5.877 1.00 0.00 H new ATOM 0 HH12 ARG A 87 20.044 -6.181 -6.376 1.00 0.00 H new ATOM 0 HH21 ARG A 87 20.428 -2.712 -5.722 1.00 0.00 H new ATOM 0 HH22 ARG A 87 21.224 -4.184 -6.288 1.00 0.00 H new ATOM 1158 N LEU A 88 12.524 -5.208 -3.968 1.00 0.00 N ATOM 1159 CA LEU A 88 11.617 -5.834 -4.916 1.00 0.00 C ATOM 1160 C LEU A 88 10.385 -4.946 -5.098 1.00 0.00 C ATOM 1161 O LEU A 88 9.923 -4.741 -6.219 1.00 0.00 O ATOM 1162 CB LEU A 88 11.288 -7.262 -4.478 1.00 0.00 C ATOM 1163 CG LEU A 88 11.802 -8.378 -5.389 1.00 0.00 C ATOM 1164 CD1 LEU A 88 12.916 -9.174 -4.707 1.00 0.00 C ATOM 1165 CD2 LEU A 88 10.656 -9.280 -5.853 1.00 0.00 C ATOM 0 H LEU A 88 12.885 -5.832 -3.246 1.00 0.00 H new ATOM 0 HA LEU A 88 12.090 -5.926 -5.894 1.00 0.00 H new ATOM 0 HB2 LEU A 88 11.697 -7.418 -3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 88 10.205 -7.356 -4.397 1.00 0.00 H new ATOM 0 HG LEU A 88 12.232 -7.919 -6.279 1.00 0.00 H new ATOM 0 HD11 LEU A 88 13.263 -9.961 -5.377 1.00 0.00 H new ATOM 0 HD12 LEU A 88 13.745 -8.508 -4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 88 12.534 -9.621 -3.789 1.00 0.00 H new ATOM 0 HD21 LEU A 88 11.049 -10.065 -6.499 1.00 0.00 H new ATOM 0 HD22 LEU A 88 10.174 -9.732 -4.986 1.00 0.00 H new ATOM 0 HD23 LEU A 88 9.927 -8.687 -6.405 1.00 0.00 H new ATOM 1177 N VAL A 89 9.886 -4.443 -3.978 1.00 0.00 N ATOM 1178 CA VAL A 89 8.716 -3.582 -4.000 1.00 0.00 C ATOM 1179 C VAL A 89 9.104 -2.215 -4.566 1.00 0.00 C ATOM 1180 O VAL A 89 8.505 -1.747 -5.533 1.00 0.00 O ATOM 1181 CB VAL A 89 8.103 -3.497 -2.600 1.00 0.00 C ATOM 1182 CG1 VAL A 89 6.871 -2.589 -2.596 1.00 0.00 C ATOM 1183 CG2 VAL A 89 7.759 -4.890 -2.067 1.00 0.00 C ATOM 0 H VAL A 89 10.271 -4.616 -3.049 1.00 0.00 H new ATOM 0 HA VAL A 89 7.948 -3.998 -4.653 1.00 0.00 H new ATOM 0 HB VAL A 89 8.846 -3.057 -1.934 1.00 0.00 H new ATOM 0 HG11 VAL A 89 6.454 -2.546 -1.590 1.00 0.00 H new ATOM 0 HG12 VAL A 89 7.157 -1.586 -2.914 1.00 0.00 H new ATOM 0 HG13 VAL A 89 6.123 -2.988 -3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 89 7.325 -4.802 -1.071 1.00 0.00 H new ATOM 0 HG22 VAL A 89 7.042 -5.368 -2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 89 8.665 -5.494 -2.016 1.00 0.00 H new ATOM 1193 N HIS A 90 10.105 -1.613 -3.940 1.00 0.00 N ATOM 1194 CA HIS A 90 10.580 -0.309 -4.370 1.00 0.00 C ATOM 1195 C HIS A 90 10.776 -0.309 -5.887 1.00 0.00 C ATOM 1196 O HIS A 90 10.509 0.691 -6.551 1.00 0.00 O ATOM 1197 CB HIS A 90 11.846 0.086 -3.608 1.00 0.00 C ATOM 1198 CG HIS A 90 11.629 0.314 -2.131 1.00 0.00 C ATOM 1199 ND1 HIS A 90 10.480 0.369 -1.398 1.00 0.00 N flip ATOM 1200 CD2 HIS A 90 12.670 0.519 -1.243 1.00 0.00 C flip ATOM 1201 CE1 HIS A 90 10.802 0.594 -0.130 1.00 0.00 C flip ATOM 1202 NE2 HIS A 90 12.159 0.688 -0.032 1.00 0.00 N flip ATOM 0 H HIS A 90 10.600 -2.004 -3.139 1.00 0.00 H new ATOM 0 HA HIS A 90 9.833 0.450 -4.135 1.00 0.00 H new ATOM 0 HB2 HIS A 90 12.595 -0.696 -3.738 1.00 0.00 H new ATOM 0 HB3 HIS A 90 12.254 0.995 -4.049 1.00 0.00 H new ATOM 0 HD2 HIS A 90 13.720 0.538 -1.494 1.00 0.00 H new ATOM 0 HE1 HIS A 90 10.104 0.687 0.689 1.00 0.00 H new ATOM 0 HE2 HIS A 90 12.688 0.858 0.823 1.00 0.00 H new ATOM 1210 N GLU A 91 11.242 -1.442 -6.391 1.00 0.00 N ATOM 1211 CA GLU A 91 11.478 -1.585 -7.818 1.00 0.00 C ATOM 1212 C GLU A 91 10.170 -1.412 -8.592 1.00 0.00 C ATOM 1213 O GLU A 91 10.124 -0.691 -9.588 1.00 0.00 O ATOM 1214 CB GLU A 91 12.127 -2.934 -8.134 1.00 0.00 C ATOM 1215 CG GLU A 91 13.547 -2.747 -8.672 1.00 0.00 C ATOM 1216 CD GLU A 91 13.883 -3.814 -9.716 1.00 0.00 C ATOM 1217 OE1 GLU A 91 12.995 -4.090 -10.551 1.00 0.00 O ATOM 1218 OE2 GLU A 91 15.020 -4.329 -9.655 1.00 0.00 O ATOM 0 H GLU A 91 11.463 -2.270 -5.837 1.00 0.00 H new ATOM 0 HA GLU A 91 12.170 -0.803 -8.132 1.00 0.00 H new ATOM 0 HB2 GLU A 91 12.153 -3.549 -7.234 1.00 0.00 H new ATOM 0 HB3 GLU A 91 11.524 -3.469 -8.868 1.00 0.00 H new ATOM 0 HG2 GLU A 91 13.644 -1.756 -9.115 1.00 0.00 H new ATOM 0 HG3 GLU A 91 14.261 -2.800 -7.850 1.00 0.00 H new ATOM 1225 N ALA A 92 9.137 -2.085 -8.105 1.00 0.00 N ATOM 1226 CA ALA A 92 7.832 -2.014 -8.738 1.00 0.00 C ATOM 1227 C ALA A 92 7.192 -0.659 -8.429 1.00 0.00 C ATOM 1228 O ALA A 92 6.563 -0.053 -9.295 1.00 0.00 O ATOM 1229 CB ALA A 92 6.971 -3.187 -8.266 1.00 0.00 C ATOM 0 H ALA A 92 9.178 -2.682 -7.279 1.00 0.00 H new ATOM 0 HA ALA A 92 7.926 -2.094 -9.821 1.00 0.00 H new ATOM 0 HB1 ALA A 92 5.991 -3.134 -8.741 1.00 0.00 H new ATOM 0 HB2 ALA A 92 7.455 -4.126 -8.536 1.00 0.00 H new ATOM 0 HB3 ALA A 92 6.852 -3.139 -7.184 1.00 0.00 H new ATOM 1235 N LEU A 93 7.375 -0.223 -7.191 1.00 0.00 N ATOM 1236 CA LEU A 93 6.823 1.049 -6.756 1.00 0.00 C ATOM 1237 C LEU A 93 7.962 2.051 -6.556 1.00 0.00 C ATOM 1238 O LEU A 93 8.075 2.664 -5.496 1.00 0.00 O ATOM 1239 CB LEU A 93 5.948 0.857 -5.516 1.00 0.00 C ATOM 1240 CG LEU A 93 4.794 -0.138 -5.657 1.00 0.00 C ATOM 1241 CD1 LEU A 93 4.155 -0.044 -7.044 1.00 0.00 C ATOM 1242 CD2 LEU A 93 5.255 -1.561 -5.334 1.00 0.00 C ATOM 0 H LEU A 93 7.898 -0.728 -6.475 1.00 0.00 H new ATOM 0 HA LEU A 93 6.165 1.461 -7.521 1.00 0.00 H new ATOM 0 HB2 LEU A 93 6.585 0.531 -4.694 1.00 0.00 H new ATOM 0 HB3 LEU A 93 5.534 1.825 -5.234 1.00 0.00 H new ATOM 0 HG LEU A 93 4.026 0.125 -4.930 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.338 -0.762 -7.118 1.00 0.00 H new ATOM 0 HD12 LEU A 93 3.768 0.963 -7.199 1.00 0.00 H new ATOM 0 HD13 LEU A 93 4.903 -0.267 -7.805 1.00 0.00 H new ATOM 0 HD21 LEU A 93 4.416 -2.249 -5.442 1.00 0.00 H new ATOM 0 HD22 LEU A 93 6.051 -1.850 -6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 93 5.626 -1.600 -4.310 1.00 0.00 H new ATOM 1254 N SER A 94 8.776 2.188 -7.593 1.00 0.00 N ATOM 1255 CA SER A 94 9.901 3.106 -7.544 1.00 0.00 C ATOM 1256 C SER A 94 9.408 4.547 -7.693 1.00 0.00 C ATOM 1257 O SER A 94 9.794 5.422 -6.920 1.00 0.00 O ATOM 1258 CB SER A 94 10.925 2.780 -8.633 1.00 0.00 C ATOM 1259 OG SER A 94 10.309 2.249 -9.803 1.00 0.00 O ATOM 0 H SER A 94 8.679 1.679 -8.471 1.00 0.00 H new ATOM 0 HA SER A 94 10.391 2.995 -6.577 1.00 0.00 H new ATOM 0 HB2 SER A 94 11.478 3.683 -8.892 1.00 0.00 H new ATOM 0 HB3 SER A 94 11.649 2.062 -8.247 1.00 0.00 H new ATOM 0 HG SER A 94 10.251 1.274 -9.728 1.00 0.00 H new ATOM 1265 N GLU A 95 8.563 4.748 -8.693 1.00 0.00 N ATOM 1266 CA GLU A 95 8.013 6.068 -8.954 1.00 0.00 C ATOM 1267 C GLU A 95 7.077 6.487 -7.818 1.00 0.00 C ATOM 1268 O GLU A 95 6.704 7.654 -7.716 1.00 0.00 O ATOM 1269 CB GLU A 95 7.289 6.104 -10.301 1.00 0.00 C ATOM 1270 CG GLU A 95 8.208 6.636 -11.403 1.00 0.00 C ATOM 1271 CD GLU A 95 7.462 7.614 -12.314 1.00 0.00 C ATOM 1272 OE1 GLU A 95 6.420 7.196 -12.863 1.00 0.00 O ATOM 1273 OE2 GLU A 95 7.951 8.757 -12.440 1.00 0.00 O ATOM 0 H GLU A 95 8.246 4.019 -9.332 1.00 0.00 H new ATOM 0 HA GLU A 95 8.837 6.780 -9.002 1.00 0.00 H new ATOM 0 HB2 GLU A 95 6.946 5.102 -10.560 1.00 0.00 H new ATOM 0 HB3 GLU A 95 6.403 6.735 -10.225 1.00 0.00 H new ATOM 0 HG2 GLU A 95 9.068 7.134 -10.955 1.00 0.00 H new ATOM 0 HG3 GLU A 95 8.593 5.805 -11.994 1.00 0.00 H new ATOM 1280 N GLU A 96 6.727 5.512 -6.993 1.00 0.00 N ATOM 1281 CA GLU A 96 5.842 5.765 -5.868 1.00 0.00 C ATOM 1282 C GLU A 96 6.616 6.418 -4.721 1.00 0.00 C ATOM 1283 O GLU A 96 6.139 7.375 -4.113 1.00 0.00 O ATOM 1284 CB GLU A 96 5.161 4.475 -5.405 1.00 0.00 C ATOM 1285 CG GLU A 96 4.427 3.796 -6.564 1.00 0.00 C ATOM 1286 CD GLU A 96 3.199 4.606 -6.985 1.00 0.00 C ATOM 1287 OE1 GLU A 96 3.017 5.701 -6.409 1.00 0.00 O ATOM 1288 OE2 GLU A 96 2.471 4.113 -7.873 1.00 0.00 O ATOM 0 H GLU A 96 7.040 4.545 -7.081 1.00 0.00 H new ATOM 0 HA GLU A 96 5.061 6.453 -6.192 1.00 0.00 H new ATOM 0 HB2 GLU A 96 5.906 3.794 -4.993 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.456 4.699 -4.605 1.00 0.00 H new ATOM 0 HG2 GLU A 96 5.103 3.686 -7.412 1.00 0.00 H new ATOM 0 HG3 GLU A 96 4.121 2.793 -6.268 1.00 0.00 H new ATOM 1295 N LEU A 97 7.796 5.875 -4.461 1.00 0.00 N ATOM 1296 CA LEU A 97 8.640 6.394 -3.398 1.00 0.00 C ATOM 1297 C LEU A 97 9.674 7.351 -3.994 1.00 0.00 C ATOM 1298 O LEU A 97 10.548 7.847 -3.285 1.00 0.00 O ATOM 1299 CB LEU A 97 9.256 5.246 -2.595 1.00 0.00 C ATOM 1300 CG LEU A 97 8.304 4.112 -2.207 1.00 0.00 C ATOM 1301 CD1 LEU A 97 8.982 2.750 -2.364 1.00 0.00 C ATOM 1302 CD2 LEU A 97 7.752 4.318 -0.795 1.00 0.00 C ATOM 0 H LEU A 97 8.188 5.081 -4.968 1.00 0.00 H new ATOM 0 HA LEU A 97 8.047 6.968 -2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 97 10.076 4.823 -3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 97 9.689 5.658 -1.684 1.00 0.00 H new ATOM 0 HG LEU A 97 7.455 4.130 -2.890 1.00 0.00 H new ATOM 0 HD11 LEU A 97 8.284 1.962 -2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 97 9.285 2.612 -3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 97 9.860 2.704 -1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 97 7.079 3.498 -0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 97 8.576 4.341 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 97 7.208 5.261 -0.751 1.00 0.00 H new ATOM 1314 N ALA A 98 9.540 7.581 -5.292 1.00 0.00 N ATOM 1315 CA ALA A 98 10.452 8.470 -5.992 1.00 0.00 C ATOM 1316 C ALA A 98 9.664 9.641 -6.582 1.00 0.00 C ATOM 1317 O ALA A 98 9.932 10.073 -7.702 1.00 0.00 O ATOM 1318 CB ALA A 98 11.214 7.683 -7.060 1.00 0.00 C ATOM 0 H ALA A 98 8.814 7.167 -5.877 1.00 0.00 H new ATOM 0 HA ALA A 98 11.189 8.883 -5.303 1.00 0.00 H new ATOM 0 HB1 ALA A 98 11.898 8.350 -7.585 1.00 0.00 H new ATOM 0 HB2 ALA A 98 11.781 6.882 -6.586 1.00 0.00 H new ATOM 0 HB3 ALA A 98 10.507 7.256 -7.771 1.00 0.00 H new ATOM 1324 N GLY A 99 8.706 10.122 -5.802 1.00 0.00 N ATOM 1325 CA GLY A 99 7.877 11.234 -6.233 1.00 0.00 C ATOM 1326 C GLY A 99 6.856 11.606 -5.157 1.00 0.00 C ATOM 1327 O GLY A 99 7.077 12.534 -4.380 1.00 0.00 O ATOM 0 H GLY A 99 8.486 9.761 -4.874 1.00 0.00 H new ATOM 0 HA2 GLY A 99 8.506 12.096 -6.456 1.00 0.00 H new ATOM 0 HA3 GLY A 99 7.359 10.970 -7.155 1.00 0.00 H new ATOM 1331 N PRO A 100 5.729 10.844 -5.145 1.00 0.00 N ATOM 1332 CA PRO A 100 4.673 11.084 -4.177 1.00 0.00 C ATOM 1333 C PRO A 100 5.074 10.575 -2.790 1.00 0.00 C ATOM 1334 O PRO A 100 5.396 11.365 -1.904 1.00 0.00 O ATOM 1335 CB PRO A 100 3.454 10.373 -4.740 1.00 0.00 C ATOM 1336 CG PRO A 100 3.985 9.378 -5.759 1.00 0.00 C ATOM 1337 CD PRO A 100 5.433 9.737 -6.049 1.00 0.00 C ATOM 0 HA PRO A 100 4.468 12.145 -4.033 1.00 0.00 H new ATOM 0 HB2 PRO A 100 2.899 9.865 -3.951 1.00 0.00 H new ATOM 0 HB3 PRO A 100 2.769 11.082 -5.206 1.00 0.00 H new ATOM 0 HG2 PRO A 100 3.914 8.361 -5.373 1.00 0.00 H new ATOM 0 HG3 PRO A 100 3.392 9.414 -6.673 1.00 0.00 H new ATOM 0 HD2 PRO A 100 6.095 8.890 -5.868 1.00 0.00 H new ATOM 0 HD3 PRO A 100 5.567 10.029 -7.090 1.00 0.00 H new ATOM 1345 N VAL A 101 5.041 9.258 -2.646 1.00 0.00 N ATOM 1346 CA VAL A 101 5.397 8.635 -1.383 1.00 0.00 C ATOM 1347 C VAL A 101 6.844 8.991 -1.033 1.00 0.00 C ATOM 1348 O VAL A 101 7.718 8.972 -1.898 1.00 0.00 O ATOM 1349 CB VAL A 101 5.154 7.126 -1.457 1.00 0.00 C ATOM 1350 CG1 VAL A 101 5.169 6.499 -0.061 1.00 0.00 C ATOM 1351 CG2 VAL A 101 3.843 6.817 -2.183 1.00 0.00 C ATOM 0 H VAL A 101 4.773 8.606 -3.383 1.00 0.00 H new ATOM 0 HA VAL A 101 4.766 9.014 -0.579 1.00 0.00 H new ATOM 0 HB VAL A 101 5.968 6.683 -2.032 1.00 0.00 H new ATOM 0 HG11 VAL A 101 4.994 5.426 -0.142 1.00 0.00 H new ATOM 0 HG12 VAL A 101 6.138 6.674 0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 101 4.386 6.949 0.549 1.00 0.00 H new ATOM 0 HG21 VAL A 101 3.694 5.738 -2.222 1.00 0.00 H new ATOM 0 HG22 VAL A 101 3.013 7.279 -1.648 1.00 0.00 H new ATOM 0 HG23 VAL A 101 3.886 7.214 -3.197 1.00 0.00 H new ATOM 1361 N HIS A 102 7.051 9.307 0.237 1.00 0.00 N ATOM 1362 CA HIS A 102 8.377 9.666 0.712 1.00 0.00 C ATOM 1363 C HIS A 102 8.873 8.607 1.699 1.00 0.00 C ATOM 1364 O HIS A 102 10.057 8.277 1.717 1.00 0.00 O ATOM 1365 CB HIS A 102 8.377 11.076 1.305 1.00 0.00 C ATOM 1366 CG HIS A 102 8.068 12.164 0.304 1.00 0.00 C ATOM 1367 ND1 HIS A 102 7.744 12.091 -1.020 1.00 0.00 N flip ATOM 1368 CD2 HIS A 102 8.073 13.508 0.631 1.00 0.00 C flip ATOM 1369 CE1 HIS A 102 7.561 13.324 -1.475 1.00 0.00 C flip ATOM 1370 NE2 HIS A 102 7.765 14.204 -0.453 1.00 0.00 N flip ATOM 0 H HIS A 102 6.323 9.322 0.952 1.00 0.00 H new ATOM 0 HA HIS A 102 9.075 9.686 -0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 102 7.645 11.120 2.111 1.00 0.00 H new ATOM 0 HB3 HIS A 102 9.353 11.272 1.749 1.00 0.00 H new ATOM 0 HD2 HIS A 102 8.291 13.920 1.605 1.00 0.00 H new ATOM 0 HE1 HIS A 102 7.294 13.587 -2.488 1.00 0.00 H new ATOM 0 HE2 HIS A 102 7.693 15.220 -0.513 1.00 0.00 H new ATOM 1378 N ALA A 103 7.941 8.105 2.496 1.00 0.00 N ATOM 1379 CA ALA A 103 8.269 7.091 3.483 1.00 0.00 C ATOM 1380 C ALA A 103 7.048 6.198 3.716 1.00 0.00 C ATOM 1381 O ALA A 103 5.989 6.680 4.115 1.00 0.00 O ATOM 1382 CB ALA A 103 8.750 7.767 4.769 1.00 0.00 C ATOM 0 H ALA A 103 6.959 8.382 2.478 1.00 0.00 H new ATOM 0 HA ALA A 103 9.079 6.456 3.125 1.00 0.00 H new ATOM 0 HB1 ALA A 103 8.996 7.006 5.510 1.00 0.00 H new ATOM 0 HB2 ALA A 103 9.635 8.366 4.556 1.00 0.00 H new ATOM 0 HB3 ALA A 103 7.961 8.411 5.158 1.00 0.00 H new ATOM 1388 N LEU A 104 7.237 4.913 3.456 1.00 0.00 N ATOM 1389 CA LEU A 104 6.164 3.949 3.631 1.00 0.00 C ATOM 1390 C LEU A 104 6.726 2.680 4.275 1.00 0.00 C ATOM 1391 O LEU A 104 7.731 2.139 3.817 1.00 0.00 O ATOM 1392 CB LEU A 104 5.446 3.699 2.304 1.00 0.00 C ATOM 1393 CG LEU A 104 5.391 2.243 1.834 1.00 0.00 C ATOM 1394 CD1 LEU A 104 4.453 1.417 2.716 1.00 0.00 C ATOM 1395 CD2 LEU A 104 5.010 2.158 0.355 1.00 0.00 C ATOM 0 H LEU A 104 8.117 4.517 3.126 1.00 0.00 H new ATOM 0 HA LEU A 104 5.405 4.342 4.308 1.00 0.00 H new ATOM 0 HB2 LEU A 104 4.425 4.071 2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 104 5.936 4.291 1.531 1.00 0.00 H new ATOM 0 HG LEU A 104 6.388 1.814 1.935 1.00 0.00 H new ATOM 0 HD11 LEU A 104 4.432 0.387 2.360 1.00 0.00 H new ATOM 0 HD12 LEU A 104 4.809 1.438 3.746 1.00 0.00 H new ATOM 0 HD13 LEU A 104 3.448 1.837 2.671 1.00 0.00 H new ATOM 0 HD21 LEU A 104 4.978 1.113 0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 104 4.030 2.610 0.205 1.00 0.00 H new ATOM 0 HD23 LEU A 104 5.750 2.690 -0.243 1.00 0.00 H new ATOM 1407 N ALA A 105 6.051 2.240 5.328 1.00 0.00 N ATOM 1408 CA ALA A 105 6.471 1.045 6.039 1.00 0.00 C ATOM 1409 C ALA A 105 5.942 -0.191 5.307 1.00 0.00 C ATOM 1410 O ALA A 105 4.775 -0.550 5.452 1.00 0.00 O ATOM 1411 CB ALA A 105 5.984 1.116 7.488 1.00 0.00 C ATOM 0 H ALA A 105 5.217 2.690 5.705 1.00 0.00 H new ATOM 0 HA ALA A 105 7.558 0.975 6.063 1.00 0.00 H new ATOM 0 HB1 ALA A 105 6.299 0.219 8.022 1.00 0.00 H new ATOM 0 HB2 ALA A 105 6.409 1.995 7.972 1.00 0.00 H new ATOM 0 HB3 ALA A 105 4.896 1.184 7.503 1.00 0.00 H new ATOM 1417 N ILE A 106 6.828 -0.806 4.538 1.00 0.00 N ATOM 1418 CA ILE A 106 6.465 -1.994 3.783 1.00 0.00 C ATOM 1419 C ILE A 106 6.649 -3.230 4.666 1.00 0.00 C ATOM 1420 O ILE A 106 7.700 -3.409 5.278 1.00 0.00 O ATOM 1421 CB ILE A 106 7.249 -2.054 2.470 1.00 0.00 C ATOM 1422 CG1 ILE A 106 7.142 -0.733 1.706 1.00 0.00 C ATOM 1423 CG2 ILE A 106 6.803 -3.245 1.620 1.00 0.00 C ATOM 1424 CD1 ILE A 106 7.794 -0.842 0.327 1.00 0.00 C ATOM 0 H ILE A 106 7.795 -0.505 4.421 1.00 0.00 H new ATOM 0 HA ILE A 106 5.413 -1.959 3.499 1.00 0.00 H new ATOM 0 HB ILE A 106 8.302 -2.204 2.708 1.00 0.00 H new ATOM 0 HG12 ILE A 106 6.093 -0.457 1.595 1.00 0.00 H new ATOM 0 HG13 ILE A 106 7.622 0.061 2.277 1.00 0.00 H new ATOM 0 HG21 ILE A 106 7.375 -3.265 0.693 1.00 0.00 H new ATOM 0 HG22 ILE A 106 6.973 -4.170 2.171 1.00 0.00 H new ATOM 0 HG23 ILE A 106 5.742 -3.150 1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 106 7.704 0.111 -0.195 1.00 0.00 H new ATOM 0 HD12 ILE A 106 8.848 -1.094 0.442 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.296 -1.620 -0.251 1.00 0.00 H new ATOM 1436 N GLN A 107 5.609 -4.050 4.704 1.00 0.00 N ATOM 1437 CA GLN A 107 5.642 -5.264 5.501 1.00 0.00 C ATOM 1438 C GLN A 107 5.887 -6.481 4.607 1.00 0.00 C ATOM 1439 O GLN A 107 4.967 -6.971 3.954 1.00 0.00 O ATOM 1440 CB GLN A 107 4.352 -5.427 6.307 1.00 0.00 C ATOM 1441 CG GLN A 107 4.656 -5.766 7.767 1.00 0.00 C ATOM 1442 CD GLN A 107 3.747 -4.979 8.714 1.00 0.00 C ATOM 1443 OE1 GLN A 107 3.216 -5.712 9.688 1.00 0.00 O flip ATOM 1444 NE2 GLN A 107 3.542 -3.785 8.569 1.00 0.00 N flip ATOM 0 H GLN A 107 4.738 -3.897 4.195 1.00 0.00 H new ATOM 0 HA GLN A 107 6.467 -5.186 6.209 1.00 0.00 H new ATOM 0 HB2 GLN A 107 3.770 -4.507 6.257 1.00 0.00 H new ATOM 0 HB3 GLN A 107 3.741 -6.215 5.867 1.00 0.00 H new ATOM 0 HG2 GLN A 107 4.520 -6.835 7.932 1.00 0.00 H new ATOM 0 HG3 GLN A 107 5.699 -5.540 7.987 1.00 0.00 H new ATOM 0 HE21 GLN A 107 3.982 -3.282 7.799 1.00 0.00 H new ATOM 0 HE22 GLN A 107 2.931 -3.290 9.218 1.00 0.00 H new ATOM 1453 N ALA A 108 7.132 -6.934 4.605 1.00 0.00 N ATOM 1454 CA ALA A 108 7.510 -8.084 3.801 1.00 0.00 C ATOM 1455 C ALA A 108 7.504 -9.337 4.678 1.00 0.00 C ATOM 1456 O ALA A 108 8.405 -9.534 5.493 1.00 0.00 O ATOM 1457 CB ALA A 108 8.873 -7.830 3.155 1.00 0.00 C ATOM 0 H ALA A 108 7.893 -6.525 5.148 1.00 0.00 H new ATOM 0 HA ALA A 108 6.793 -8.242 2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 108 9.156 -8.693 2.552 1.00 0.00 H new ATOM 0 HB2 ALA A 108 8.815 -6.946 2.520 1.00 0.00 H new ATOM 0 HB3 ALA A 108 9.620 -7.670 3.932 1.00 0.00 H new ATOM 1463 N LYS A 109 6.479 -10.154 4.482 1.00 0.00 N ATOM 1464 CA LYS A 109 6.345 -11.383 5.245 1.00 0.00 C ATOM 1465 C LYS A 109 6.074 -12.545 4.288 1.00 0.00 C ATOM 1466 O LYS A 109 5.866 -12.335 3.094 1.00 0.00 O ATOM 1467 CB LYS A 109 5.282 -11.224 6.335 1.00 0.00 C ATOM 1468 CG LYS A 109 5.504 -9.937 7.132 1.00 0.00 C ATOM 1469 CD LYS A 109 5.420 -10.203 8.637 1.00 0.00 C ATOM 1470 CE LYS A 109 5.542 -8.901 9.431 1.00 0.00 C ATOM 1471 NZ LYS A 109 6.027 -9.174 10.802 1.00 0.00 N ATOM 0 H LYS A 109 5.734 -9.989 3.806 1.00 0.00 H new ATOM 0 HA LYS A 109 7.274 -11.610 5.768 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.291 -11.209 5.882 1.00 0.00 H new ATOM 0 HB3 LYS A 109 5.313 -12.082 7.006 1.00 0.00 H new ATOM 0 HG2 LYS A 109 6.480 -9.517 6.887 1.00 0.00 H new ATOM 0 HG3 LYS A 109 4.757 -9.196 6.848 1.00 0.00 H new ATOM 0 HD2 LYS A 109 4.473 -10.689 8.872 1.00 0.00 H new ATOM 0 HD3 LYS A 109 6.213 -10.890 8.933 1.00 0.00 H new ATOM 0 HE2 LYS A 109 6.228 -8.222 8.925 1.00 0.00 H new ATOM 0 HE3 LYS A 109 4.574 -8.402 9.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 6.104 -8.280 11.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 5.358 -9.804 11.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 6.961 -9.630 10.756 1.00 0.00 H new ATOM 1485 N THR A 110 6.087 -13.746 4.847 1.00 0.00 N ATOM 1486 CA THR A 110 5.845 -14.942 4.058 1.00 0.00 C ATOM 1487 C THR A 110 4.496 -15.562 4.428 1.00 0.00 C ATOM 1488 O THR A 110 3.899 -15.200 5.440 1.00 0.00 O ATOM 1489 CB THR A 110 7.027 -15.891 4.265 1.00 0.00 C ATOM 1490 OG1 THR A 110 7.497 -15.581 5.574 1.00 0.00 O ATOM 1491 CG2 THR A 110 8.212 -15.559 3.356 1.00 0.00 C ATOM 0 H THR A 110 6.261 -13.917 5.837 1.00 0.00 H new ATOM 0 HA THR A 110 5.779 -14.708 2.995 1.00 0.00 H new ATOM 0 HB THR A 110 6.705 -16.916 4.081 1.00 0.00 H new ATOM 0 HG1 THR A 110 8.263 -16.153 5.790 1.00 0.00 H new ATOM 0 HG21 THR A 110 9.023 -16.263 3.544 1.00 0.00 H new ATOM 0 HG22 THR A 110 7.902 -15.632 2.313 1.00 0.00 H new ATOM 0 HG23 THR A 110 8.556 -14.545 3.562 1.00 0.00 H new ATOM 1499 N PRO A 111 4.043 -16.510 3.564 1.00 0.00 N ATOM 1500 CA PRO A 111 2.776 -17.183 3.790 1.00 0.00 C ATOM 1501 C PRO A 111 2.895 -18.214 4.914 1.00 0.00 C ATOM 1502 O PRO A 111 1.921 -18.887 5.250 1.00 0.00 O ATOM 1503 CB PRO A 111 2.416 -17.804 2.450 1.00 0.00 C ATOM 1504 CG PRO A 111 3.709 -17.852 1.652 1.00 0.00 C ATOM 1505 CD PRO A 111 4.723 -16.964 2.355 1.00 0.00 C ATOM 0 HA PRO A 111 1.992 -16.503 4.122 1.00 0.00 H new ATOM 0 HB2 PRO A 111 2.001 -18.803 2.582 1.00 0.00 H new ATOM 0 HB3 PRO A 111 1.661 -17.210 1.935 1.00 0.00 H new ATOM 0 HG2 PRO A 111 4.079 -18.875 1.585 1.00 0.00 H new ATOM 0 HG3 PRO A 111 3.541 -17.507 0.632 1.00 0.00 H new ATOM 0 HD2 PRO A 111 5.632 -17.515 2.595 1.00 0.00 H new ATOM 0 HD3 PRO A 111 5.016 -16.123 1.726 1.00 0.00 H new ATOM 1513 N ALA A 112 4.097 -18.307 5.463 1.00 0.00 N ATOM 1514 CA ALA A 112 4.356 -19.245 6.542 1.00 0.00 C ATOM 1515 C ALA A 112 4.394 -18.489 7.872 1.00 0.00 C ATOM 1516 O ALA A 112 4.087 -19.053 8.920 1.00 0.00 O ATOM 1517 CB ALA A 112 5.659 -19.997 6.263 1.00 0.00 C ATOM 0 H ALA A 112 4.902 -17.748 5.181 1.00 0.00 H new ATOM 0 HA ALA A 112 3.559 -19.985 6.606 1.00 0.00 H new ATOM 0 HB1 ALA A 112 5.853 -20.701 7.072 1.00 0.00 H new ATOM 0 HB2 ALA A 112 5.571 -20.541 5.323 1.00 0.00 H new ATOM 0 HB3 ALA A 112 6.482 -19.286 6.195 1.00 0.00 H new ATOM 1523 N GLN A 113 4.773 -17.222 7.785 1.00 0.00 N ATOM 1524 CA GLN A 113 4.855 -16.382 8.968 1.00 0.00 C ATOM 1525 C GLN A 113 3.518 -15.680 9.214 1.00 0.00 C ATOM 1526 O GLN A 113 3.075 -15.562 10.355 1.00 0.00 O ATOM 1527 CB GLN A 113 5.992 -15.367 8.843 1.00 0.00 C ATOM 1528 CG GLN A 113 7.354 -16.065 8.867 1.00 0.00 C ATOM 1529 CD GLN A 113 8.142 -15.685 10.122 1.00 0.00 C ATOM 1530 OE1 GLN A 113 7.646 -15.030 11.024 1.00 0.00 O ATOM 1531 NE2 GLN A 113 9.395 -16.133 10.130 1.00 0.00 N ATOM 0 H GLN A 113 5.027 -16.757 6.913 1.00 0.00 H new ATOM 0 HA GLN A 113 5.073 -17.018 9.826 1.00 0.00 H new ATOM 0 HB2 GLN A 113 5.883 -14.806 7.915 1.00 0.00 H new ATOM 0 HB3 GLN A 113 5.934 -14.647 9.660 1.00 0.00 H new ATOM 0 HG2 GLN A 113 7.214 -17.145 8.834 1.00 0.00 H new ATOM 0 HG3 GLN A 113 7.923 -15.791 7.979 1.00 0.00 H new ATOM 0 HE21 GLN A 113 9.747 -16.676 9.342 1.00 0.00 H new ATOM 0 HE22 GLN A 113 10.003 -15.933 10.924 1.00 0.00 H new ATOM 1540 N TRP A 114 2.912 -15.231 8.124 1.00 0.00 N ATOM 1541 CA TRP A 114 1.635 -14.543 8.207 1.00 0.00 C ATOM 1542 C TRP A 114 0.677 -15.422 9.014 1.00 0.00 C ATOM 1543 O TRP A 114 -0.132 -14.914 9.790 1.00 0.00 O ATOM 1544 CB TRP A 114 1.104 -14.203 6.813 1.00 0.00 C ATOM 1545 CG TRP A 114 -0.276 -13.542 6.817 1.00 0.00 C ATOM 1546 CD1 TRP A 114 -1.467 -14.118 6.602 1.00 0.00 C ATOM 1547 CD2 TRP A 114 -0.561 -12.148 7.057 1.00 0.00 C ATOM 1548 NE1 TRP A 114 -2.494 -13.201 6.686 1.00 0.00 N ATOM 1549 CE2 TRP A 114 -1.926 -11.965 6.971 1.00 0.00 C ATOM 1550 CE3 TRP A 114 0.306 -11.077 7.337 1.00 0.00 C ATOM 1551 CZ2 TRP A 114 -2.545 -10.722 7.152 1.00 0.00 C ATOM 1552 CZ3 TRP A 114 -0.328 -9.842 7.515 1.00 0.00 C ATOM 1553 CH2 TRP A 114 -1.701 -9.641 7.433 1.00 0.00 C ATOM 0 H TRP A 114 3.282 -15.330 7.179 1.00 0.00 H new ATOM 0 HA TRP A 114 1.744 -13.586 8.718 1.00 0.00 H new ATOM 0 HB2 TRP A 114 1.812 -13.539 6.318 1.00 0.00 H new ATOM 0 HB3 TRP A 114 1.056 -15.117 6.221 1.00 0.00 H new ATOM 0 HD1 TRP A 114 -1.605 -15.168 6.390 1.00 0.00 H new ATOM 0 HE1 TRP A 114 -3.488 -13.394 6.562 1.00 0.00 H new ATOM 0 HE3 TRP A 114 1.377 -11.198 7.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 114 -3.616 -10.604 7.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 114 0.293 -8.985 7.731 1.00 0.00 H new ATOM 0 HH2 TRP A 114 -2.115 -8.655 7.585 1.00 0.00 H new ATOM 1564 N ARG A 115 0.799 -16.724 8.803 1.00 0.00 N ATOM 1565 CA ARG A 115 -0.047 -17.677 9.501 1.00 0.00 C ATOM 1566 C ARG A 115 0.099 -17.507 11.015 1.00 0.00 C ATOM 1567 O ARG A 115 -0.895 -17.368 11.726 1.00 0.00 O ATOM 1568 CB ARG A 115 0.313 -19.115 9.120 1.00 0.00 C ATOM 1569 CG ARG A 115 -0.005 -19.387 7.648 1.00 0.00 C ATOM 1570 CD ARG A 115 0.385 -20.814 7.257 1.00 0.00 C ATOM 1571 NE ARG A 115 -0.543 -21.782 7.883 1.00 0.00 N ATOM 1572 CZ ARG A 115 -0.384 -22.287 9.114 1.00 0.00 C ATOM 1573 NH1 ARG A 115 0.668 -21.919 9.859 1.00 0.00 N ATOM 1574 NH2 ARG A 115 -1.277 -23.159 9.601 1.00 0.00 N ATOM 0 H ARG A 115 1.471 -17.141 8.159 1.00 0.00 H new ATOM 0 HA ARG A 115 -1.078 -17.482 9.207 1.00 0.00 H new ATOM 0 HB2 ARG A 115 1.373 -19.290 9.305 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -0.240 -19.812 9.750 1.00 0.00 H new ATOM 0 HG2 ARG A 115 -1.069 -19.235 7.468 1.00 0.00 H new ATOM 0 HG3 ARG A 115 0.530 -18.675 7.019 1.00 0.00 H new ATOM 0 HD2 ARG A 115 0.360 -20.923 6.173 1.00 0.00 H new ATOM 0 HD3 ARG A 115 1.407 -21.020 7.574 1.00 0.00 H new ATOM 0 HE ARG A 115 -1.354 -22.084 7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 115 1.348 -21.254 9.489 1.00 0.00 H new ATOM 0 HH12 ARG A 115 0.789 -22.303 10.796 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -2.078 -23.439 9.035 1.00 0.00 H new ATOM 0 HH22 ARG A 115 -1.156 -23.543 10.538 1.00 0.00 H new ATOM 1588 N GLU A 116 1.346 -17.524 11.463 1.00 0.00 N ATOM 1589 CA GLU A 116 1.635 -17.373 12.879 1.00 0.00 C ATOM 1590 C GLU A 116 0.917 -16.143 13.439 1.00 0.00 C ATOM 1591 O GLU A 116 0.158 -16.247 14.401 1.00 0.00 O ATOM 1592 CB GLU A 116 3.142 -17.288 13.125 1.00 0.00 C ATOM 1593 CG GLU A 116 3.729 -18.670 13.415 1.00 0.00 C ATOM 1594 CD GLU A 116 4.133 -18.797 14.886 1.00 0.00 C ATOM 1595 OE1 GLU A 116 5.220 -18.280 15.223 1.00 0.00 O ATOM 1596 OE2 GLU A 116 3.344 -19.407 15.640 1.00 0.00 O ATOM 0 H GLU A 116 2.168 -17.640 10.870 1.00 0.00 H new ATOM 0 HA GLU A 116 1.265 -18.255 13.402 1.00 0.00 H new ATOM 0 HB2 GLU A 116 3.633 -16.856 12.253 1.00 0.00 H new ATOM 0 HB3 GLU A 116 3.340 -16.621 13.964 1.00 0.00 H new ATOM 0 HG2 GLU A 116 2.997 -19.439 13.168 1.00 0.00 H new ATOM 0 HG3 GLU A 116 4.598 -18.841 12.780 1.00 0.00 H new ATOM 1603 N ASN A 117 1.183 -15.006 12.812 1.00 0.00 N ATOM 1604 CA ASN A 117 0.572 -13.758 13.236 1.00 0.00 C ATOM 1605 C ASN A 117 0.191 -12.937 12.002 1.00 0.00 C ATOM 1606 O ASN A 117 0.962 -12.089 11.554 1.00 0.00 O ATOM 1607 CB ASN A 117 1.544 -12.926 14.076 1.00 0.00 C ATOM 1608 CG ASN A 117 0.809 -11.808 14.818 1.00 0.00 C ATOM 1609 OD1 ASN A 117 -0.406 -11.704 14.791 1.00 0.00 O ATOM 1610 ND2 ASN A 117 1.612 -10.981 15.481 1.00 0.00 N ATOM 0 H ASN A 117 1.813 -14.923 12.014 1.00 0.00 H new ATOM 0 HA ASN A 117 -0.307 -13.999 13.834 1.00 0.00 H new ATOM 0 HB2 ASN A 117 2.053 -13.570 14.793 1.00 0.00 H new ATOM 0 HB3 ASN A 117 2.311 -12.497 13.432 1.00 0.00 H new ATOM 0 HD21 ASN A 117 1.218 -10.202 16.009 1.00 0.00 H new ATOM 0 HD22 ASN A 117 2.622 -11.126 15.462 1.00 0.00 H new ATOM 1617 N PRO A 118 -1.028 -13.225 11.474 1.00 0.00 N ATOM 1618 CA PRO A 118 -1.521 -12.523 10.301 1.00 0.00 C ATOM 1619 C PRO A 118 -1.972 -11.105 10.660 1.00 0.00 C ATOM 1620 O PRO A 118 -2.434 -10.360 9.797 1.00 0.00 O ATOM 1621 CB PRO A 118 -2.651 -13.389 9.770 1.00 0.00 C ATOM 1622 CG PRO A 118 -3.056 -14.298 10.920 1.00 0.00 C ATOM 1623 CD PRO A 118 -1.968 -14.222 11.979 1.00 0.00 C ATOM 0 HA PRO A 118 -0.753 -12.384 9.540 1.00 0.00 H new ATOM 0 HB2 PRO A 118 -3.491 -12.777 9.442 1.00 0.00 H new ATOM 0 HB3 PRO A 118 -2.325 -13.971 8.908 1.00 0.00 H new ATOM 0 HG2 PRO A 118 -4.015 -13.986 11.334 1.00 0.00 H new ATOM 0 HG3 PRO A 118 -3.178 -15.323 10.571 1.00 0.00 H new ATOM 0 HD2 PRO A 118 -2.376 -13.927 12.946 1.00 0.00 H new ATOM 0 HD3 PRO A 118 -1.483 -15.188 12.119 1.00 0.00 H new ATOM 1631 N GLN A 119 -1.822 -10.775 11.934 1.00 0.00 N ATOM 1632 CA GLN A 119 -2.208 -9.461 12.417 1.00 0.00 C ATOM 1633 C GLN A 119 -1.078 -8.456 12.183 1.00 0.00 C ATOM 1634 O GLN A 119 0.027 -8.629 12.695 1.00 0.00 O ATOM 1635 CB GLN A 119 -2.598 -9.513 13.896 1.00 0.00 C ATOM 1636 CG GLN A 119 -2.944 -8.118 14.421 1.00 0.00 C ATOM 1637 CD GLN A 119 -2.769 -8.044 15.939 1.00 0.00 C ATOM 1638 OE1 GLN A 119 -2.212 -8.928 16.569 1.00 0.00 O ATOM 1639 NE2 GLN A 119 -3.275 -6.944 16.490 1.00 0.00 N ATOM 0 H GLN A 119 -1.438 -11.396 12.647 1.00 0.00 H new ATOM 0 HA GLN A 119 -3.083 -9.132 11.856 1.00 0.00 H new ATOM 0 HB2 GLN A 119 -3.452 -10.177 14.027 1.00 0.00 H new ATOM 0 HB3 GLN A 119 -1.777 -9.931 14.478 1.00 0.00 H new ATOM 0 HG2 GLN A 119 -2.305 -7.376 13.941 1.00 0.00 H new ATOM 0 HG3 GLN A 119 -3.972 -7.871 14.158 1.00 0.00 H new ATOM 0 HE21 GLN A 119 -3.729 -6.243 15.905 1.00 0.00 H new ATOM 0 HE22 GLN A 119 -3.209 -6.802 17.498 1.00 0.00 H new ATOM 1648 N LEU A 120 -1.394 -7.428 11.410 1.00 0.00 N ATOM 1649 CA LEU A 120 -0.419 -6.396 11.101 1.00 0.00 C ATOM 1650 C LEU A 120 -0.372 -5.386 12.250 1.00 0.00 C ATOM 1651 O LEU A 120 -1.083 -5.535 13.242 1.00 0.00 O ATOM 1652 CB LEU A 120 -0.718 -5.765 9.740 1.00 0.00 C ATOM 1653 CG LEU A 120 -0.503 -6.666 8.522 1.00 0.00 C ATOM 1654 CD1 LEU A 120 -1.384 -6.225 7.351 1.00 0.00 C ATOM 1655 CD2 LEU A 120 0.977 -6.722 8.136 1.00 0.00 C ATOM 0 H LEU A 120 -2.312 -7.287 10.988 1.00 0.00 H new ATOM 0 HA LEU A 120 0.578 -6.828 11.013 1.00 0.00 H new ATOM 0 HB2 LEU A 120 -1.754 -5.426 9.738 1.00 0.00 H new ATOM 0 HB3 LEU A 120 -0.093 -4.879 9.627 1.00 0.00 H new ATOM 0 HG LEU A 120 -0.805 -7.679 8.789 1.00 0.00 H new ATOM 0 HD11 LEU A 120 -1.212 -6.882 6.498 1.00 0.00 H new ATOM 0 HD12 LEU A 120 -2.432 -6.278 7.644 1.00 0.00 H new ATOM 0 HD13 LEU A 120 -1.136 -5.200 7.075 1.00 0.00 H new ATOM 0 HD21 LEU A 120 1.102 -7.369 7.268 1.00 0.00 H new ATOM 0 HD22 LEU A 120 1.328 -5.719 7.895 1.00 0.00 H new ATOM 0 HD23 LEU A 120 1.556 -7.118 8.970 1.00 0.00 H new