USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 361 hydrogens (6 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 NoAdj-H: B 179 TPO H2 : B 179 TPO N : B 178 GLU C :(H bumps) USER MOD Set 1.1: A 392 THR OG1 : rot 161:sc= 1.03 USER MOD Set 1.2: A 394 THR OG1 : rot 75:sc= 0.849 USER MOD Set 2.1: A 385 ASN : amide:sc= -5.87! C(o=-5.9!,f=-11!) USER MOD Set 2.2: A 388 ASN : amide:sc= 0 X(o=-5.9,f=-5.5) USER MOD Set 3.1: A 381 THR OG1 : rot 18:sc= 0.899 USER MOD Set 3.2: A 383 TYR OH : rot 106:sc= 0.115 USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD Single : A 375 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 378 LYS NZ :NH3+ -133:sc= -0.503 (180deg=-3.04!) USER MOD Single : A 382 TYR OH : rot 116:sc= 1.92 USER MOD Single : A 386 HIS : no HD1:sc= -6.53! C(o=-6.5!,f=-12!) USER MOD Single : A 387 ASN : amide:sc= 0 X(o=0,f=-0.0028) USER MOD Single : A 390 THR OG1 : rot 180:sc= 0 USER MOD Single : A 391 THR OG1 : rot 138:sc= 0.51 USER MOD Single : A 398 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 399 GLN : amide:sc= -0.945 K(o=-0.94,f=-3.4!) USER MOD Single : B 184 TYR OH : rot 180:sc= -2.9! USER MOD Single : B 186 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 366 11.978 -1.831 -2.571 1.00 15.00 N ATOM 2 CA GLY A 366 11.802 -2.599 -1.359 1.00 15.00 C ATOM 3 C GLY A 366 10.381 -2.564 -0.836 1.00 15.00 C ATOM 4 O GLY A 366 9.656 -1.582 -1.033 1.00 15.00 O ATOM 0 HA2 GLY A 366 12.089 -3.634 -1.547 1.00 15.00 H new ATOM 0 HA3 GLY A 366 12.475 -2.216 -0.592 1.00 15.00 H new ATOM 8 N LEU A 367 9.980 -3.647 -0.192 1.00 15.00 N ATOM 9 CA LEU A 367 8.690 -3.725 0.472 1.00 15.00 C ATOM 10 C LEU A 367 8.917 -3.849 1.977 1.00 15.00 C ATOM 11 O LEU A 367 9.733 -4.662 2.415 1.00 15.00 O ATOM 12 CB LEU A 367 7.905 -4.940 -0.029 1.00 15.00 C ATOM 13 CG LEU A 367 6.434 -4.981 0.378 1.00 15.00 C ATOM 14 CD1 LEU A 367 5.611 -4.080 -0.533 1.00 15.00 C ATOM 15 CD2 LEU A 367 5.916 -6.406 0.346 1.00 15.00 C ATOM 0 H LEU A 367 10.539 -4.497 -0.115 1.00 15.00 H new ATOM 0 HA LEU A 367 8.116 -2.825 0.251 1.00 15.00 H new ATOM 0 HB2 LEU A 367 7.965 -4.967 -1.117 1.00 15.00 H new ATOM 0 HB3 LEU A 367 8.392 -5.843 0.339 1.00 15.00 H new ATOM 0 HG LEU A 367 6.340 -4.611 1.399 1.00 15.00 H new ATOM 0 HD11 LEU A 367 4.564 -4.118 -0.233 1.00 15.00 H new ATOM 0 HD12 LEU A 367 5.974 -3.055 -0.455 1.00 15.00 H new ATOM 0 HD13 LEU A 367 5.705 -4.421 -1.564 1.00 15.00 H new ATOM 0 HD21 LEU A 367 4.866 -6.418 0.639 1.00 15.00 H new ATOM 0 HD22 LEU A 367 6.016 -6.807 -0.663 1.00 15.00 H new ATOM 0 HD23 LEU A 367 6.493 -7.018 1.039 1.00 15.00 H new ATOM 27 N PRO A 368 8.193 -3.074 2.792 1.00 15.00 N ATOM 28 CA PRO A 368 8.357 -3.093 4.228 1.00 15.00 C ATOM 29 C PRO A 368 7.455 -4.129 4.887 1.00 15.00 C ATOM 30 O PRO A 368 6.252 -4.207 4.617 1.00 15.00 O ATOM 31 CB PRO A 368 7.904 -1.700 4.632 1.00 15.00 C ATOM 32 CG PRO A 368 6.821 -1.403 3.670 1.00 15.00 C ATOM 33 CD PRO A 368 7.243 -2.047 2.378 1.00 15.00 C ATOM 0 HA PRO A 368 9.374 -3.346 4.527 1.00 15.00 H new ATOM 0 HB2 PRO A 368 7.546 -1.676 5.661 1.00 15.00 H new ATOM 0 HB3 PRO A 368 8.716 -0.976 4.560 1.00 15.00 H new ATOM 0 HG2 PRO A 368 5.868 -1.804 4.016 1.00 15.00 H new ATOM 0 HG3 PRO A 368 6.689 -0.328 3.548 1.00 15.00 H new ATOM 0 HD2 PRO A 368 6.393 -2.479 1.850 1.00 15.00 H new ATOM 0 HD3 PRO A 368 7.704 -1.325 1.704 1.00 15.00 H new ATOM 41 N SER A 369 8.050 -4.926 5.737 1.00 15.00 N ATOM 42 CA SER A 369 7.327 -5.939 6.476 1.00 15.00 C ATOM 43 C SER A 369 6.415 -5.281 7.507 1.00 15.00 C ATOM 44 O SER A 369 6.897 -4.681 8.470 1.00 15.00 O ATOM 45 CB SER A 369 8.317 -6.847 7.188 1.00 15.00 C ATOM 46 OG SER A 369 9.310 -7.315 6.291 1.00 15.00 O ATOM 0 H SER A 369 9.049 -4.894 5.939 1.00 15.00 H new ATOM 0 HA SER A 369 6.722 -6.523 5.783 1.00 15.00 H new ATOM 0 HB2 SER A 369 8.788 -6.305 8.008 1.00 15.00 H new ATOM 0 HB3 SER A 369 7.789 -7.694 7.627 1.00 15.00 H new ATOM 0 HG SER A 369 9.937 -7.896 6.771 1.00 15.00 H new ATOM 52 N GLY A 370 5.110 -5.358 7.297 1.00 15.00 N ATOM 53 CA GLY A 370 4.189 -4.773 8.238 1.00 15.00 C ATOM 54 C GLY A 370 2.909 -4.342 7.574 1.00 15.00 C ATOM 55 O GLY A 370 1.868 -4.276 8.213 1.00 15.00 O ATOM 0 H GLY A 370 4.677 -5.814 6.494 1.00 15.00 H new ATOM 0 HA2 GLY A 370 3.966 -5.494 9.024 1.00 15.00 H new ATOM 0 HA3 GLY A 370 4.657 -3.913 8.718 1.00 15.00 H new ATOM 59 N TRP A 371 2.992 -3.991 6.302 1.00 15.00 N ATOM 60 CA TRP A 371 1.819 -3.665 5.527 1.00 15.00 C ATOM 61 C TRP A 371 1.434 -4.850 4.655 1.00 15.00 C ATOM 62 O TRP A 371 2.239 -5.757 4.443 1.00 15.00 O ATOM 63 CB TRP A 371 2.096 -2.479 4.608 1.00 15.00 C ATOM 64 CG TRP A 371 2.847 -1.327 5.221 1.00 15.00 C ATOM 65 CD1 TRP A 371 3.581 -1.301 6.367 1.00 15.00 C ATOM 66 CD2 TRP A 371 2.914 -0.014 4.686 1.00 15.00 C ATOM 67 NE1 TRP A 371 4.136 -0.062 6.545 1.00 15.00 N ATOM 68 CE2 TRP A 371 3.724 0.757 5.529 1.00 15.00 C ATOM 69 CE3 TRP A 371 2.362 0.566 3.566 1.00 15.00 C ATOM 70 CZ2 TRP A 371 3.994 2.100 5.277 1.00 15.00 C ATOM 71 CZ3 TRP A 371 2.613 1.903 3.305 1.00 15.00 C ATOM 72 CH2 TRP A 371 3.426 2.660 4.162 1.00 15.00 C ATOM 0 H TRP A 371 3.869 -3.926 5.786 1.00 15.00 H new ATOM 0 HA TRP A 371 1.015 -3.418 6.220 1.00 15.00 H new ATOM 0 HB2 TRP A 371 2.660 -2.837 3.747 1.00 15.00 H new ATOM 0 HB3 TRP A 371 1.143 -2.106 4.232 1.00 15.00 H new ATOM 0 HD1 TRP A 371 3.707 -2.137 7.039 1.00 15.00 H new ATOM 0 HE1 TRP A 371 4.755 0.207 7.310 1.00 15.00 H new ATOM 0 HE3 TRP A 371 1.741 -0.014 2.899 1.00 15.00 H new ATOM 0 HZ2 TRP A 371 4.626 2.678 5.935 1.00 15.00 H new ATOM 0 HZ3 TRP A 371 2.178 2.368 2.432 1.00 15.00 H new ATOM 0 HH2 TRP A 371 3.607 3.701 3.940 1.00 15.00 H new ATOM 83 N GLU A 372 0.216 -4.831 4.135 1.00 15.00 N ATOM 84 CA GLU A 372 -0.165 -5.790 3.111 1.00 15.00 C ATOM 85 C GLU A 372 -0.131 -5.087 1.760 1.00 15.00 C ATOM 86 O GLU A 372 -0.821 -4.084 1.570 1.00 15.00 O ATOM 87 CB GLU A 372 -1.569 -6.402 3.328 1.00 15.00 C ATOM 88 CG GLU A 372 -1.974 -6.606 4.774 1.00 15.00 C ATOM 89 CD GLU A 372 -1.126 -7.628 5.496 1.00 15.00 C ATOM 90 OE1 GLU A 372 -1.310 -8.837 5.255 1.00 15.00 O ATOM 91 OE2 GLU A 372 -0.298 -7.225 6.337 1.00 15.00 O1- ATOM 0 H GLU A 372 -0.516 -4.172 4.401 1.00 15.00 H new ATOM 0 HA GLU A 372 0.545 -6.616 3.159 1.00 15.00 H new ATOM 0 HB2 GLU A 372 -2.306 -5.756 2.850 1.00 15.00 H new ATOM 0 HB3 GLU A 372 -1.610 -7.364 2.818 1.00 15.00 H new ATOM 0 HG2 GLU A 372 -1.908 -5.653 5.300 1.00 15.00 H new ATOM 0 HG3 GLU A 372 -3.017 -6.919 4.811 1.00 15.00 H new ATOM 98 N GLU A 373 0.690 -5.572 0.839 1.00 15.00 N ATOM 99 CA GLU A 373 0.739 -4.988 -0.489 1.00 15.00 C ATOM 100 C GLU A 373 -0.195 -5.698 -1.444 1.00 15.00 C ATOM 101 O GLU A 373 -0.451 -6.897 -1.316 1.00 15.00 O ATOM 102 CB GLU A 373 2.156 -4.989 -1.048 1.00 15.00 C ATOM 103 CG GLU A 373 2.882 -6.325 -0.975 1.00 15.00 C ATOM 104 CD GLU A 373 2.519 -7.271 -2.102 1.00 15.00 C ATOM 105 OE1 GLU A 373 2.622 -6.870 -3.282 1.00 15.00 O ATOM 106 OE2 GLU A 373 2.153 -8.430 -1.814 1.00 15.00 O1- ATOM 0 H GLU A 373 1.323 -6.358 0.986 1.00 15.00 H new ATOM 0 HA GLU A 373 0.408 -3.954 -0.390 1.00 15.00 H new ATOM 0 HB2 GLU A 373 2.118 -4.671 -2.090 1.00 15.00 H new ATOM 0 HB3 GLU A 373 2.743 -4.245 -0.509 1.00 15.00 H new ATOM 0 HG2 GLU A 373 3.957 -6.147 -0.992 1.00 15.00 H new ATOM 0 HG3 GLU A 373 2.653 -6.802 -0.022 1.00 15.00 H new ATOM 113 N ARG A 374 -0.684 -4.947 -2.408 1.00 15.00 N ATOM 114 CA ARG A 374 -1.556 -5.492 -3.435 1.00 15.00 C ATOM 115 C ARG A 374 -1.339 -4.800 -4.771 1.00 15.00 C ATOM 116 O ARG A 374 -1.532 -3.586 -4.898 1.00 15.00 O ATOM 117 CB ARG A 374 -3.031 -5.388 -3.047 1.00 15.00 C ATOM 118 CG ARG A 374 -3.521 -6.547 -2.196 1.00 15.00 C ATOM 119 CD ARG A 374 -5.019 -6.744 -2.347 1.00 15.00 C ATOM 120 NE ARG A 374 -5.781 -5.597 -1.866 1.00 15.00 N ATOM 121 CZ ARG A 374 -6.890 -5.143 -2.446 1.00 15.00 C ATOM 122 NH1 ARG A 374 -7.336 -5.703 -3.566 1.00 15.00 N1+ ATOM 123 NH2 ARG A 374 -7.547 -4.119 -1.920 1.00 15.00 N ATOM 0 H ARG A 374 -0.492 -3.950 -2.505 1.00 15.00 H new ATOM 0 HA ARG A 374 -1.295 -6.546 -3.531 1.00 15.00 H new ATOM 0 HB2 ARG A 374 -3.190 -4.457 -2.503 1.00 15.00 H new ATOM 0 HB3 ARG A 374 -3.633 -5.334 -3.954 1.00 15.00 H new ATOM 0 HG2 ARG A 374 -3.000 -7.460 -2.486 1.00 15.00 H new ATOM 0 HG3 ARG A 374 -3.280 -6.361 -1.149 1.00 15.00 H new ATOM 0 HD2 ARG A 374 -5.256 -6.920 -3.396 1.00 15.00 H new ATOM 0 HD3 ARG A 374 -5.323 -7.635 -1.798 1.00 15.00 H new ATOM 0 HE ARG A 374 -5.443 -5.113 -1.034 1.00 15.00 H new ATOM 0 HH11 ARG A 374 -6.828 -6.483 -3.984 1.00 15.00 H new ATOM 0 HH12 ARG A 374 -8.186 -5.353 -4.008 1.00 15.00 H new ATOM 0 HH21 ARG A 374 -7.203 -3.676 -1.068 1.00 15.00 H new ATOM 0 HH22 ARG A 374 -8.396 -3.774 -2.367 1.00 15.00 H new ATOM 137 N LYS A 375 -0.922 -5.576 -5.756 1.00 15.00 N ATOM 138 CA LYS A 375 -0.838 -5.105 -7.121 1.00 15.00 C ATOM 139 C LYS A 375 -2.136 -5.440 -7.848 1.00 15.00 C ATOM 140 O LYS A 375 -2.354 -6.585 -8.242 1.00 15.00 O ATOM 141 CB LYS A 375 0.357 -5.756 -7.824 1.00 15.00 C ATOM 142 CG LYS A 375 0.489 -5.415 -9.304 1.00 15.00 C ATOM 143 CD LYS A 375 1.598 -6.226 -9.956 1.00 15.00 C ATOM 144 CE LYS A 375 1.298 -7.717 -9.896 1.00 15.00 C ATOM 145 NZ LYS A 375 2.464 -8.541 -10.312 1.00 15.00 N1+ ATOM 0 H LYS A 375 -0.634 -6.546 -5.630 1.00 15.00 H new ATOM 0 HA LYS A 375 -0.694 -4.025 -7.130 1.00 15.00 H new ATOM 0 HB2 LYS A 375 1.271 -5.454 -7.313 1.00 15.00 H new ATOM 0 HB3 LYS A 375 0.277 -6.838 -7.720 1.00 15.00 H new ATOM 0 HG2 LYS A 375 -0.456 -5.611 -9.811 1.00 15.00 H new ATOM 0 HG3 LYS A 375 0.697 -4.351 -9.418 1.00 15.00 H new ATOM 0 HD2 LYS A 375 1.715 -5.917 -10.995 1.00 15.00 H new ATOM 0 HD3 LYS A 375 2.544 -6.022 -9.454 1.00 15.00 H new ATOM 0 HE2 LYS A 375 1.008 -7.987 -8.881 1.00 15.00 H new ATOM 0 HE3 LYS A 375 0.448 -7.941 -10.541 1.00 15.00 H new ATOM 0 HZ1 LYS A 375 2.214 -9.549 -10.256 1.00 15.00 H new ATOM 0 HZ2 LYS A 375 2.726 -8.303 -11.290 1.00 15.00 H new ATOM 0 HZ3 LYS A 375 3.268 -8.348 -9.682 1.00 15.00 H new ATOM 159 N ASP A 376 -3.015 -4.455 -7.989 1.00 15.00 N ATOM 160 CA ASP A 376 -4.305 -4.688 -8.615 1.00 15.00 C ATOM 161 C ASP A 376 -4.211 -4.453 -10.115 1.00 15.00 C ATOM 162 O ASP A 376 -3.473 -3.564 -10.570 1.00 15.00 O ATOM 163 CB ASP A 376 -5.381 -3.780 -8.010 1.00 15.00 C ATOM 164 CG ASP A 376 -6.767 -4.132 -8.518 1.00 15.00 C ATOM 165 OD1 ASP A 376 -7.171 -3.604 -9.576 1.00 15.00 O ATOM 166 OD2 ASP A 376 -7.451 -4.947 -7.874 1.00 15.00 O1- ATOM 0 H ASP A 376 -2.858 -3.496 -7.680 1.00 15.00 H new ATOM 0 HA ASP A 376 -4.588 -5.725 -8.432 1.00 15.00 H new ATOM 0 HB2 ASP A 376 -5.360 -3.865 -6.924 1.00 15.00 H new ATOM 0 HB3 ASP A 376 -5.158 -2.741 -8.253 1.00 15.00 H new ATOM 171 N ALA A 377 -5.003 -5.219 -10.872 1.00 15.00 N ATOM 172 CA ALA A 377 -4.990 -5.176 -12.333 1.00 15.00 C ATOM 173 C ALA A 377 -5.444 -3.817 -12.867 1.00 15.00 C ATOM 174 O ALA A 377 -5.443 -3.582 -14.074 1.00 15.00 O ATOM 175 CB ALA A 377 -5.865 -6.286 -12.893 1.00 15.00 C ATOM 0 H ALA A 377 -5.671 -5.886 -10.486 1.00 15.00 H new ATOM 0 HA ALA A 377 -3.962 -5.327 -12.662 1.00 15.00 H new ATOM 0 HB1 ALA A 377 -5.850 -6.247 -13.982 1.00 15.00 H new ATOM 0 HB2 ALA A 377 -5.486 -7.252 -12.559 1.00 15.00 H new ATOM 0 HB3 ALA A 377 -6.888 -6.156 -12.540 1.00 15.00 H new ATOM 181 N LYS A 378 -5.851 -2.933 -11.961 1.00 15.00 N ATOM 182 CA LYS A 378 -6.114 -1.541 -12.302 1.00 15.00 C ATOM 183 C LYS A 378 -4.837 -0.858 -12.788 1.00 15.00 C ATOM 184 O LYS A 378 -4.882 0.226 -13.364 1.00 15.00 O ATOM 185 CB LYS A 378 -6.665 -0.791 -11.084 1.00 15.00 C ATOM 186 CG LYS A 378 -5.773 -0.902 -9.852 1.00 15.00 C ATOM 187 CD LYS A 378 -6.226 -0.007 -8.698 1.00 15.00 C ATOM 188 CE LYS A 378 -7.528 -0.466 -8.047 1.00 15.00 C ATOM 189 NZ LYS A 378 -8.711 -0.267 -8.925 1.00 15.00 N1+ ATOM 0 H LYS A 378 -6.006 -3.159 -10.979 1.00 15.00 H new ATOM 0 HA LYS A 378 -6.854 -1.520 -13.102 1.00 15.00 H new ATOM 0 HB2 LYS A 378 -6.790 0.261 -11.340 1.00 15.00 H new ATOM 0 HB3 LYS A 378 -7.654 -1.180 -10.844 1.00 15.00 H new ATOM 0 HG2 LYS A 378 -5.757 -1.938 -9.515 1.00 15.00 H new ATOM 0 HG3 LYS A 378 -4.751 -0.641 -10.127 1.00 15.00 H new ATOM 0 HD2 LYS A 378 -5.442 0.022 -7.942 1.00 15.00 H new ATOM 0 HD3 LYS A 378 -6.352 1.011 -9.066 1.00 15.00 H new ATOM 0 HE2 LYS A 378 -7.447 -1.522 -7.788 1.00 15.00 H new ATOM 0 HE3 LYS A 378 -7.676 0.081 -7.116 1.00 15.00 H new ATOM 0 HZ1 LYS A 378 -9.476 0.180 -8.380 1.00 15.00 H new ATOM 0 HZ2 LYS A 378 -8.451 0.346 -9.724 1.00 15.00 H new ATOM 0 HZ3 LYS A 378 -9.034 -1.187 -9.286 1.00 15.00 H new ATOM 203 N GLY A 379 -3.701 -1.498 -12.532 1.00 15.00 N ATOM 204 CA GLY A 379 -2.427 -0.925 -12.899 1.00 15.00 C ATOM 205 C GLY A 379 -1.872 -0.062 -11.790 1.00 15.00 C ATOM 206 O GLY A 379 -1.037 0.811 -12.024 1.00 15.00 O ATOM 0 H GLY A 379 -3.644 -2.408 -12.074 1.00 15.00 H new ATOM 0 HA2 GLY A 379 -1.721 -1.722 -13.130 1.00 15.00 H new ATOM 0 HA3 GLY A 379 -2.542 -0.328 -13.804 1.00 15.00 H new ATOM 210 N ARG A 380 -2.326 -0.326 -10.573 1.00 15.00 N ATOM 211 CA ARG A 380 -1.973 0.499 -9.427 1.00 15.00 C ATOM 212 C ARG A 380 -1.650 -0.375 -8.211 1.00 15.00 C ATOM 213 O ARG A 380 -2.490 -1.149 -7.749 1.00 15.00 O ATOM 214 CB ARG A 380 -3.119 1.472 -9.110 1.00 15.00 C ATOM 215 CG ARG A 380 -3.124 2.743 -9.960 1.00 15.00 C ATOM 216 CD ARG A 380 -4.437 3.527 -9.818 1.00 15.00 C ATOM 217 NE ARG A 380 -5.514 2.968 -10.641 1.00 15.00 N ATOM 218 CZ ARG A 380 -5.535 2.994 -11.979 1.00 15.00 C ATOM 219 NH1 ARG A 380 -4.522 3.508 -12.667 1.00 15.00 N1+ ATOM 220 NH2 ARG A 380 -6.576 2.503 -12.635 1.00 15.00 N ATOM 0 H ARG A 380 -2.942 -1.109 -10.354 1.00 15.00 H new ATOM 0 HA ARG A 380 -1.082 1.077 -9.671 1.00 15.00 H new ATOM 0 HB2 ARG A 380 -4.068 0.954 -9.248 1.00 15.00 H new ATOM 0 HB3 ARG A 380 -3.060 1.753 -8.059 1.00 15.00 H new ATOM 0 HG2 ARG A 380 -2.289 3.379 -9.666 1.00 15.00 H new ATOM 0 HG3 ARG A 380 -2.971 2.479 -11.007 1.00 15.00 H new ATOM 0 HD2 ARG A 380 -4.745 3.528 -8.773 1.00 15.00 H new ATOM 0 HD3 ARG A 380 -4.269 4.566 -10.101 1.00 15.00 H new ATOM 0 HE ARG A 380 -6.300 2.530 -10.161 1.00 15.00 H new ATOM 0 HH11 ARG A 380 -3.714 3.890 -12.176 1.00 15.00 H new ATOM 0 HH12 ARG A 380 -4.552 3.521 -13.686 1.00 15.00 H new ATOM 0 HH21 ARG A 380 -7.362 2.105 -12.120 1.00 15.00 H new ATOM 0 HH22 ARG A 380 -6.592 2.523 -13.655 1.00 15.00 H new ATOM 234 N THR A 381 -0.421 -0.260 -7.711 1.00 15.00 N ATOM 235 CA THR A 381 0.012 -1.010 -6.538 1.00 15.00 C ATOM 236 C THR A 381 -0.170 -0.158 -5.285 1.00 15.00 C ATOM 237 O THR A 381 0.327 0.969 -5.236 1.00 15.00 O ATOM 238 CB THR A 381 1.507 -1.398 -6.656 1.00 15.00 C ATOM 239 OG1 THR A 381 2.321 -0.216 -6.660 1.00 15.00 O ATOM 240 CG2 THR A 381 1.781 -2.187 -7.928 1.00 15.00 C ATOM 0 H THR A 381 0.295 0.350 -8.105 1.00 15.00 H new ATOM 0 HA THR A 381 -0.592 -1.915 -6.472 1.00 15.00 H new ATOM 0 HB THR A 381 1.752 -2.023 -5.798 1.00 15.00 H new ATOM 0 HG1 THR A 381 1.804 0.538 -6.308 1.00 15.00 H new ATOM 0 HG21 THR A 381 2.840 -2.442 -7.977 1.00 15.00 H new ATOM 0 HG22 THR A 381 1.187 -3.101 -7.924 1.00 15.00 H new ATOM 0 HG23 THR A 381 1.512 -1.584 -8.795 1.00 15.00 H new ATOM 248 N TYR A 382 -0.872 -0.665 -4.273 1.00 15.00 N ATOM 249 CA TYR A 382 -1.053 0.125 -3.062 1.00 15.00 C ATOM 250 C TYR A 382 -0.730 -0.712 -1.832 1.00 15.00 C ATOM 251 O TYR A 382 -0.880 -1.936 -1.841 1.00 15.00 O ATOM 252 CB TYR A 382 -2.467 0.708 -2.966 1.00 15.00 C ATOM 253 CG TYR A 382 -3.501 -0.125 -2.256 1.00 15.00 C ATOM 254 CD1 TYR A 382 -3.852 -1.414 -2.651 1.00 15.00 C ATOM 255 CD2 TYR A 382 -4.143 0.421 -1.165 1.00 15.00 C ATOM 256 CE1 TYR A 382 -4.815 -2.123 -1.961 1.00 15.00 C ATOM 257 CE2 TYR A 382 -5.100 -0.269 -0.476 1.00 15.00 C ATOM 258 CZ TYR A 382 -5.438 -1.546 -0.873 1.00 15.00 C ATOM 259 OH TYR A 382 -6.406 -2.243 -0.191 1.00 15.00 O ATOM 0 H TYR A 382 -1.310 -1.586 -4.266 1.00 15.00 H new ATOM 0 HA TYR A 382 -0.360 0.965 -3.109 1.00 15.00 H new ATOM 0 HB2 TYR A 382 -2.403 1.672 -2.461 1.00 15.00 H new ATOM 0 HB3 TYR A 382 -2.824 0.901 -3.978 1.00 15.00 H new ATOM 0 HD1 TYR A 382 -3.366 -1.863 -3.505 1.00 15.00 H new ATOM 0 HD2 TYR A 382 -3.883 1.420 -0.847 1.00 15.00 H new ATOM 0 HE1 TYR A 382 -5.079 -3.123 -2.271 1.00 15.00 H new ATOM 0 HE2 TYR A 382 -5.589 0.183 0.374 1.00 15.00 H new ATOM 0 HH TYR A 382 -6.103 -2.413 0.725 1.00 15.00 H new ATOM 269 N TYR A 383 -0.264 -0.050 -0.790 1.00 15.00 N ATOM 270 CA TYR A 383 0.161 -0.731 0.420 1.00 15.00 C ATOM 271 C TYR A 383 -0.600 -0.175 1.630 1.00 15.00 C ATOM 272 O TYR A 383 -0.643 1.043 1.828 1.00 15.00 O ATOM 273 CB TYR A 383 1.673 -0.532 0.596 1.00 15.00 C ATOM 274 CG TYR A 383 2.434 -0.590 -0.711 1.00 15.00 C ATOM 275 CD1 TYR A 383 2.835 -1.802 -1.247 1.00 15.00 C ATOM 276 CD2 TYR A 383 2.718 0.571 -1.425 1.00 15.00 C ATOM 277 CE1 TYR A 383 3.503 -1.862 -2.453 1.00 15.00 C ATOM 278 CE2 TYR A 383 3.377 0.519 -2.635 1.00 15.00 C ATOM 279 CZ TYR A 383 3.767 -0.700 -3.145 1.00 15.00 C ATOM 280 OH TYR A 383 4.416 -0.755 -4.356 1.00 15.00 O ATOM 0 H TYR A 383 -0.170 0.965 -0.757 1.00 15.00 H new ATOM 0 HA TYR A 383 -0.056 -1.796 0.342 1.00 15.00 H new ATOM 0 HB2 TYR A 383 1.854 0.431 1.073 1.00 15.00 H new ATOM 0 HB3 TYR A 383 2.059 -1.298 1.269 1.00 15.00 H new ATOM 0 HD1 TYR A 383 2.621 -2.716 -0.712 1.00 15.00 H new ATOM 0 HD2 TYR A 383 2.417 1.528 -1.025 1.00 15.00 H new ATOM 0 HE1 TYR A 383 3.817 -2.815 -2.852 1.00 15.00 H new ATOM 0 HE2 TYR A 383 3.586 1.428 -3.179 1.00 15.00 H new ATOM 0 HH TYR A 383 3.775 -0.590 -5.079 1.00 15.00 H new ATOM 290 N VAL A 384 -1.212 -1.053 2.431 1.00 15.00 N ATOM 291 CA VAL A 384 -1.935 -0.610 3.620 1.00 15.00 C ATOM 292 C VAL A 384 -1.110 -0.803 4.887 1.00 15.00 C ATOM 293 O VAL A 384 -0.788 -1.928 5.261 1.00 15.00 O ATOM 294 CB VAL A 384 -3.284 -1.330 3.801 1.00 15.00 C ATOM 295 CG1 VAL A 384 -4.277 -0.819 2.800 1.00 15.00 C ATOM 296 CG2 VAL A 384 -3.142 -2.832 3.679 1.00 15.00 C ATOM 0 H VAL A 384 -1.220 -2.061 2.278 1.00 15.00 H new ATOM 0 HA VAL A 384 -2.125 0.452 3.461 1.00 15.00 H new ATOM 0 HB VAL A 384 -3.642 -1.116 4.808 1.00 15.00 H new ATOM 0 HG11 VAL A 384 -5.228 -1.334 2.936 1.00 15.00 H new ATOM 0 HG12 VAL A 384 -4.420 0.252 2.944 1.00 15.00 H new ATOM 0 HG13 VAL A 384 -3.905 -1.003 1.792 1.00 15.00 H new ATOM 0 HG21 VAL A 384 -4.116 -3.302 3.813 1.00 15.00 H new ATOM 0 HG22 VAL A 384 -2.752 -3.082 2.692 1.00 15.00 H new ATOM 0 HG23 VAL A 384 -2.456 -3.196 4.444 1.00 15.00 H new ATOM 306 N ASN A 385 -0.783 0.286 5.566 1.00 15.00 N ATOM 307 CA ASN A 385 0.007 0.205 6.782 1.00 15.00 C ATOM 308 C ASN A 385 -0.899 0.079 8.007 1.00 15.00 C ATOM 309 O ASN A 385 -1.720 0.959 8.248 1.00 15.00 O ATOM 310 CB ASN A 385 0.858 1.461 6.938 1.00 15.00 C ATOM 311 CG ASN A 385 1.715 1.421 8.188 1.00 15.00 C ATOM 312 OD1 ASN A 385 1.994 2.446 8.787 1.00 15.00 O ATOM 313 ND2 ASN A 385 2.146 0.230 8.583 1.00 15.00 N ATOM 0 H ASN A 385 -1.052 1.232 5.296 1.00 15.00 H new ATOM 0 HA ASN A 385 0.646 -0.675 6.709 1.00 15.00 H new ATOM 0 HB2 ASN A 385 1.499 1.574 6.064 1.00 15.00 H new ATOM 0 HB3 ASN A 385 0.209 2.336 6.973 1.00 15.00 H new ATOM 0 HD21 ASN A 385 2.732 0.150 9.414 1.00 15.00 H new ATOM 0 HD22 ASN A 385 1.891 -0.605 8.056 1.00 15.00 H new ATOM 320 N HIS A 386 -0.740 -0.981 8.805 1.00 15.00 N ATOM 321 CA HIS A 386 -1.632 -1.214 9.949 1.00 15.00 C ATOM 322 C HIS A 386 -1.190 -0.358 11.099 1.00 15.00 C ATOM 323 O HIS A 386 -1.900 -0.163 12.073 1.00 15.00 O ATOM 324 CB HIS A 386 -1.664 -2.689 10.388 1.00 15.00 C ATOM 325 CG HIS A 386 -1.441 -3.620 9.256 1.00 15.00 C ATOM 326 ND1 HIS A 386 -1.660 -3.217 7.977 1.00 15.00 N ATOM 327 CD2 HIS A 386 -0.867 -4.839 9.175 1.00 15.00 C ATOM 328 CE1 HIS A 386 -1.215 -4.104 7.156 1.00 15.00 C ATOM 329 NE2 HIS A 386 -0.737 -5.117 7.840 1.00 15.00 N ATOM 0 H HIS A 386 -0.012 -1.685 8.684 1.00 15.00 H new ATOM 0 HA HIS A 386 -2.642 -0.951 9.636 1.00 15.00 H new ATOM 0 HB2 HIS A 386 -0.901 -2.856 11.148 1.00 15.00 H new ATOM 0 HB3 HIS A 386 -2.627 -2.907 10.850 1.00 15.00 H new ATOM 0 HD2 HIS A 386 -0.569 -5.470 9.999 1.00 15.00 H new ATOM 0 HE1 HIS A 386 -1.232 -4.027 6.079 1.00 15.00 H new ATOM 0 HE2 HIS A 386 -0.336 -5.968 7.444 1.00 15.00 H new ATOM 338 N ASN A 387 0.010 0.132 10.950 1.00 15.00 N ATOM 339 CA ASN A 387 0.681 0.895 11.955 1.00 15.00 C ATOM 340 C ASN A 387 0.182 2.344 11.954 1.00 15.00 C ATOM 341 O ASN A 387 -0.255 2.860 12.982 1.00 15.00 O ATOM 342 CB ASN A 387 2.167 0.793 11.644 1.00 15.00 C ATOM 343 CG ASN A 387 3.053 1.387 12.725 1.00 15.00 C ATOM 344 OD1 ASN A 387 3.303 2.591 12.747 1.00 15.00 O ATOM 345 ND2 ASN A 387 3.555 0.546 13.615 1.00 15.00 N ATOM 0 H ASN A 387 0.560 0.005 10.100 1.00 15.00 H new ATOM 0 HA ASN A 387 0.481 0.515 12.957 1.00 15.00 H new ATOM 0 HB2 ASN A 387 2.430 -0.256 11.505 1.00 15.00 H new ATOM 0 HB3 ASN A 387 2.369 1.300 10.700 1.00 15.00 H new ATOM 0 HD21 ASN A 387 4.172 0.890 14.351 1.00 15.00 H new ATOM 0 HD22 ASN A 387 3.325 -0.447 13.565 1.00 15.00 H new ATOM 352 N ASN A 388 0.214 2.984 10.791 1.00 15.00 N ATOM 353 CA ASN A 388 -0.246 4.365 10.651 1.00 15.00 C ATOM 354 C ASN A 388 -1.716 4.437 10.246 1.00 15.00 C ATOM 355 O ASN A 388 -2.321 5.504 10.318 1.00 15.00 O ATOM 356 CB ASN A 388 0.601 5.127 9.625 1.00 15.00 C ATOM 357 CG ASN A 388 1.886 5.684 10.211 1.00 15.00 C ATOM 358 OD1 ASN A 388 2.910 5.003 10.263 1.00 15.00 O ATOM 359 ND2 ASN A 388 1.850 6.938 10.633 1.00 15.00 N ATOM 0 H ASN A 388 0.556 2.567 9.925 1.00 15.00 H new ATOM 0 HA ASN A 388 -0.134 4.832 11.630 1.00 15.00 H new ATOM 0 HB2 ASN A 388 0.845 4.461 8.797 1.00 15.00 H new ATOM 0 HB3 ASN A 388 0.012 5.946 9.212 1.00 15.00 H new ATOM 0 HD21 ASN A 388 2.690 7.371 11.017 1.00 15.00 H new ATOM 0 HD22 ASN A 388 0.983 7.471 10.574 1.00 15.00 H new ATOM 366 N ARG A 389 -2.272 3.312 9.788 1.00 15.00 N ATOM 367 CA ARG A 389 -3.653 3.271 9.290 1.00 15.00 C ATOM 368 C ARG A 389 -3.753 4.021 7.968 1.00 15.00 C ATOM 369 O ARG A 389 -4.297 5.123 7.908 1.00 15.00 O ATOM 370 CB ARG A 389 -4.661 3.846 10.303 1.00 15.00 C ATOM 371 CG ARG A 389 -5.110 2.873 11.386 1.00 15.00 C ATOM 372 CD ARG A 389 -3.949 2.331 12.199 1.00 15.00 C ATOM 373 NE ARG A 389 -4.409 1.499 13.312 1.00 15.00 N ATOM 374 CZ ARG A 389 -3.637 1.097 14.324 1.00 15.00 C ATOM 375 NH1 ARG A 389 -2.357 1.436 14.370 1.00 15.00 N1+ ATOM 376 NH2 ARG A 389 -4.152 0.362 15.296 1.00 15.00 N ATOM 0 H ARG A 389 -1.787 2.415 9.751 1.00 15.00 H new ATOM 0 HA ARG A 389 -3.911 2.223 9.139 1.00 15.00 H new ATOM 0 HB2 ARG A 389 -4.216 4.718 10.781 1.00 15.00 H new ATOM 0 HB3 ARG A 389 -5.540 4.194 9.761 1.00 15.00 H new ATOM 0 HG2 ARG A 389 -5.812 3.374 12.052 1.00 15.00 H new ATOM 0 HG3 ARG A 389 -5.645 2.043 10.925 1.00 15.00 H new ATOM 0 HD2 ARG A 389 -3.295 1.745 11.553 1.00 15.00 H new ATOM 0 HD3 ARG A 389 -3.357 3.160 12.585 1.00 15.00 H new ATOM 0 HE ARG A 389 -5.386 1.206 13.314 1.00 15.00 H new ATOM 0 HH11 ARG A 389 -1.954 2.009 13.628 1.00 15.00 H new ATOM 0 HH12 ARG A 389 -1.774 1.124 15.147 1.00 15.00 H new ATOM 0 HH21 ARG A 389 -5.138 0.103 15.272 1.00 15.00 H new ATOM 0 HH22 ARG A 389 -3.563 0.054 16.070 1.00 15.00 H new ATOM 390 N THR A 390 -3.173 3.452 6.919 1.00 15.00 N ATOM 391 CA THR A 390 -3.027 4.182 5.673 1.00 15.00 C ATOM 392 C THR A 390 -3.209 3.289 4.425 1.00 15.00 C ATOM 393 O THR A 390 -2.888 2.102 4.460 1.00 15.00 O ATOM 394 CB THR A 390 -1.629 4.854 5.661 1.00 15.00 C ATOM 395 OG1 THR A 390 -1.578 5.891 6.647 1.00 15.00 O ATOM 396 CG2 THR A 390 -1.249 5.415 4.296 1.00 15.00 C ATOM 0 H THR A 390 -2.802 2.502 6.908 1.00 15.00 H new ATOM 0 HA THR A 390 -3.817 4.931 5.623 1.00 15.00 H new ATOM 0 HB THR A 390 -0.902 4.077 5.896 1.00 15.00 H new ATOM 0 HG1 THR A 390 -0.692 6.310 6.635 1.00 15.00 H new ATOM 0 HG21 THR A 390 -0.261 5.872 4.353 1.00 15.00 H new ATOM 0 HG22 THR A 390 -1.235 4.609 3.563 1.00 15.00 H new ATOM 0 HG23 THR A 390 -1.979 6.166 3.995 1.00 15.00 H new ATOM 404 N THR A 391 -3.735 3.877 3.335 1.00 15.00 N ATOM 405 CA THR A 391 -3.888 3.205 2.053 1.00 15.00 C ATOM 406 C THR A 391 -3.299 4.097 0.949 1.00 15.00 C ATOM 407 O THR A 391 -3.836 5.173 0.676 1.00 15.00 O ATOM 408 CB THR A 391 -5.380 2.939 1.749 1.00 15.00 C ATOM 409 OG1 THR A 391 -5.547 2.657 0.361 1.00 15.00 O ATOM 410 CG2 THR A 391 -6.249 4.128 2.139 1.00 15.00 C ATOM 0 H THR A 391 -4.066 4.842 3.330 1.00 15.00 H new ATOM 0 HA THR A 391 -3.364 2.250 2.091 1.00 15.00 H new ATOM 0 HB THR A 391 -5.696 2.080 2.341 1.00 15.00 H new ATOM 0 HG1 THR A 391 -6.181 1.917 0.251 1.00 15.00 H new ATOM 0 HG21 THR A 391 -7.292 3.907 1.912 1.00 15.00 H new ATOM 0 HG22 THR A 391 -6.144 4.321 3.207 1.00 15.00 H new ATOM 0 HG23 THR A 391 -5.934 5.008 1.578 1.00 15.00 H new ATOM 418 N THR A 392 -2.179 3.710 0.340 1.00 15.00 N ATOM 419 CA THR A 392 -1.505 4.639 -0.556 1.00 15.00 C ATOM 420 C THR A 392 -0.730 3.963 -1.691 1.00 15.00 C ATOM 421 O THR A 392 -0.265 2.829 -1.552 1.00 15.00 O ATOM 422 CB THR A 392 -0.578 5.558 0.249 1.00 15.00 C ATOM 423 OG1 THR A 392 -0.138 6.656 -0.568 1.00 15.00 O ATOM 424 CG2 THR A 392 0.628 4.795 0.790 1.00 15.00 C ATOM 0 H THR A 392 -1.736 2.797 0.445 1.00 15.00 H new ATOM 0 HA THR A 392 -2.290 5.221 -1.040 1.00 15.00 H new ATOM 0 HB THR A 392 -1.143 5.943 1.098 1.00 15.00 H new ATOM 0 HG1 THR A 392 0.187 7.381 0.006 1.00 15.00 H new ATOM 0 HG21 THR A 392 1.265 5.475 1.356 1.00 15.00 H new ATOM 0 HG22 THR A 392 0.287 3.991 1.442 1.00 15.00 H new ATOM 0 HG23 THR A 392 1.194 4.374 -0.041 1.00 15.00 H new ATOM 432 N TRP A 393 -0.633 4.673 -2.827 1.00 15.00 N ATOM 433 CA TRP A 393 0.234 4.265 -3.939 1.00 15.00 C ATOM 434 C TRP A 393 1.699 4.424 -3.549 1.00 15.00 C ATOM 435 O TRP A 393 2.589 3.823 -4.154 1.00 15.00 O ATOM 436 CB TRP A 393 0.022 5.136 -5.191 1.00 15.00 C ATOM 437 CG TRP A 393 -1.371 5.193 -5.742 1.00 15.00 C ATOM 438 CD1 TRP A 393 -1.984 6.291 -6.275 1.00 15.00 C ATOM 439 CD2 TRP A 393 -2.313 4.124 -5.840 1.00 15.00 C ATOM 440 NE1 TRP A 393 -3.245 5.965 -6.700 1.00 15.00 N ATOM 441 CE2 TRP A 393 -3.471 4.642 -6.441 1.00 15.00 C ATOM 442 CE3 TRP A 393 -2.289 2.784 -5.478 1.00 15.00 C ATOM 443 CZ2 TRP A 393 -4.592 3.860 -6.686 1.00 15.00 C ATOM 444 CZ3 TRP A 393 -3.405 2.007 -5.719 1.00 15.00 C ATOM 445 CH2 TRP A 393 -4.542 2.546 -6.319 1.00 15.00 C ATOM 0 H TRP A 393 -1.148 5.537 -2.997 1.00 15.00 H new ATOM 0 HA TRP A 393 -0.021 3.228 -4.158 1.00 15.00 H new ATOM 0 HB2 TRP A 393 0.337 6.153 -4.956 1.00 15.00 H new ATOM 0 HB3 TRP A 393 0.684 4.771 -5.976 1.00 15.00 H new ATOM 0 HD1 TRP A 393 -1.540 7.272 -6.350 1.00 15.00 H new ATOM 0 HE1 TRP A 393 -3.907 6.605 -7.138 1.00 15.00 H new ATOM 0 HE3 TRP A 393 -1.412 2.356 -5.015 1.00 15.00 H new ATOM 0 HZ2 TRP A 393 -5.473 4.277 -7.151 1.00 15.00 H new ATOM 0 HZ3 TRP A 393 -3.397 0.964 -5.438 1.00 15.00 H new ATOM 0 HH2 TRP A 393 -5.399 1.913 -6.497 1.00 15.00 H new ATOM 456 N THR A 394 1.933 5.271 -2.558 1.00 15.00 N ATOM 457 CA THR A 394 3.273 5.714 -2.220 1.00 15.00 C ATOM 458 C THR A 394 4.106 4.595 -1.604 1.00 15.00 C ATOM 459 O THR A 394 3.605 3.789 -0.819 1.00 15.00 O ATOM 460 CB THR A 394 3.211 6.892 -1.229 1.00 15.00 C ATOM 461 OG1 THR A 394 2.162 7.794 -1.611 1.00 15.00 O ATOM 462 CG2 THR A 394 4.533 7.643 -1.187 1.00 15.00 C ATOM 0 H THR A 394 1.201 5.668 -1.969 1.00 15.00 H new ATOM 0 HA THR A 394 3.749 6.027 -3.149 1.00 15.00 H new ATOM 0 HB THR A 394 3.010 6.489 -0.236 1.00 15.00 H new ATOM 0 HG1 THR A 394 1.294 7.404 -1.376 1.00 15.00 H new ATOM 0 HG21 THR A 394 4.460 8.469 -0.479 1.00 15.00 H new ATOM 0 HG22 THR A 394 5.327 6.965 -0.873 1.00 15.00 H new ATOM 0 HG23 THR A 394 4.761 8.034 -2.179 1.00 15.00 H new ATOM 470 N ARG A 395 5.377 4.548 -1.978 1.00 15.00 N ATOM 471 CA ARG A 395 6.313 3.622 -1.365 1.00 15.00 C ATOM 472 C ARG A 395 6.594 4.045 0.069 1.00 15.00 C ATOM 473 O ARG A 395 6.800 5.226 0.352 1.00 15.00 O ATOM 474 CB ARG A 395 7.617 3.561 -2.163 1.00 15.00 C ATOM 475 CG ARG A 395 7.503 2.749 -3.435 1.00 15.00 C ATOM 476 CD ARG A 395 7.299 1.271 -3.139 1.00 15.00 C ATOM 477 NE ARG A 395 7.027 0.511 -4.359 1.00 15.00 N ATOM 478 CZ ARG A 395 7.481 -0.718 -4.612 1.00 15.00 C ATOM 479 NH1 ARG A 395 8.291 -1.333 -3.751 1.00 15.00 N1+ ATOM 480 NH2 ARG A 395 7.116 -1.328 -5.735 1.00 15.00 N ATOM 0 H ARG A 395 5.782 5.141 -2.703 1.00 15.00 H new ATOM 0 HA ARG A 395 5.867 2.627 -1.364 1.00 15.00 H new ATOM 0 HB2 ARG A 395 7.929 4.575 -2.414 1.00 15.00 H new ATOM 0 HB3 ARG A 395 8.399 3.133 -1.536 1.00 15.00 H new ATOM 0 HG2 ARG A 395 6.669 3.120 -4.031 1.00 15.00 H new ATOM 0 HG3 ARG A 395 8.405 2.880 -4.033 1.00 15.00 H new ATOM 0 HD2 ARG A 395 8.188 0.871 -2.651 1.00 15.00 H new ATOM 0 HD3 ARG A 395 6.470 1.150 -2.442 1.00 15.00 H new ATOM 0 HE ARG A 395 6.446 0.954 -5.071 1.00 15.00 H new ATOM 0 HH11 ARG A 395 8.570 -0.864 -2.889 1.00 15.00 H new ATOM 0 HH12 ARG A 395 8.632 -2.273 -3.954 1.00 15.00 H new ATOM 0 HH21 ARG A 395 6.495 -0.857 -6.393 1.00 15.00 H new ATOM 0 HH22 ARG A 395 7.457 -2.267 -5.939 1.00 15.00 H new ATOM 494 N PRO A 396 6.638 3.077 0.978 1.00 15.00 N ATOM 495 CA PRO A 396 6.769 3.333 2.412 1.00 15.00 C ATOM 496 C PRO A 396 8.139 3.879 2.795 1.00 15.00 C ATOM 497 O PRO A 396 9.165 3.216 2.628 1.00 15.00 O ATOM 498 CB PRO A 396 6.560 1.945 3.034 1.00 15.00 C ATOM 499 CG PRO A 396 5.889 1.156 1.965 1.00 15.00 C ATOM 500 CD PRO A 396 6.498 1.648 0.697 1.00 15.00 C ATOM 0 HA PRO A 396 6.062 4.090 2.752 1.00 15.00 H new ATOM 0 HB2 PRO A 396 7.508 1.493 3.325 1.00 15.00 H new ATOM 0 HB3 PRO A 396 5.945 2.001 3.932 1.00 15.00 H new ATOM 0 HG2 PRO A 396 6.057 0.087 2.097 1.00 15.00 H new ATOM 0 HG3 PRO A 396 4.810 1.313 1.974 1.00 15.00 H new ATOM 0 HD2 PRO A 396 7.458 1.174 0.492 1.00 15.00 H new ATOM 0 HD3 PRO A 396 5.859 1.460 -0.166 1.00 15.00 H new ATOM 508 N ILE A 397 8.131 5.103 3.302 1.00 15.00 N ATOM 509 CA ILE A 397 9.344 5.780 3.750 1.00 15.00 C ATOM 510 C ILE A 397 9.787 5.217 5.100 1.00 15.00 C ATOM 511 O ILE A 397 10.899 5.460 5.564 1.00 15.00 O ATOM 512 CB ILE A 397 9.107 7.305 3.870 1.00 15.00 C ATOM 513 CG1 ILE A 397 8.477 7.853 2.583 1.00 15.00 C ATOM 514 CG2 ILE A 397 10.405 8.042 4.178 1.00 15.00 C ATOM 515 CD1 ILE A 397 9.316 7.630 1.340 1.00 15.00 C ATOM 0 H ILE A 397 7.283 5.658 3.416 1.00 15.00 H new ATOM 0 HA ILE A 397 10.127 5.607 3.012 1.00 15.00 H new ATOM 0 HB ILE A 397 8.418 7.472 4.698 1.00 15.00 H new ATOM 0 HG12 ILE A 397 7.503 7.385 2.440 1.00 15.00 H new ATOM 0 HG13 ILE A 397 8.302 8.922 2.703 1.00 15.00 H new ATOM 0 HG21 ILE A 397 10.207 9.111 4.256 1.00 15.00 H new ATOM 0 HG22 ILE A 397 10.815 7.679 5.121 1.00 15.00 H new ATOM 0 HG23 ILE A 397 11.123 7.864 3.378 1.00 15.00 H new ATOM 0 HD11 ILE A 397 8.801 8.046 0.474 1.00 15.00 H new ATOM 0 HD12 ILE A 397 10.281 8.122 1.459 1.00 15.00 H new ATOM 0 HD13 ILE A 397 9.470 6.561 1.192 1.00 15.00 H new ATOM 527 N MET A 398 8.918 4.404 5.703 1.00 15.00 N ATOM 528 CA MET A 398 9.124 3.909 7.074 1.00 15.00 C ATOM 529 C MET A 398 10.187 2.893 7.181 1.00 15.00 C ATOM 530 O MET A 398 10.666 2.456 8.223 1.00 15.00 O ATOM 531 CB MET A 398 7.837 3.497 7.800 1.00 15.00 C ATOM 532 CG MET A 398 6.599 4.276 7.378 1.00 15.00 C ATOM 533 SD MET A 398 6.780 6.062 7.558 1.00 15.00 S ATOM 534 CE MET A 398 5.161 6.620 7.019 1.00 15.00 C ATOM 0 H MET A 398 8.059 4.071 5.265 1.00 15.00 H new ATOM 0 HA MET A 398 9.487 4.783 7.616 1.00 15.00 H new ATOM 0 HB2 MET A 398 7.660 2.436 7.626 1.00 15.00 H new ATOM 0 HB3 MET A 398 7.983 3.624 8.873 1.00 15.00 H new ATOM 0 HG2 MET A 398 6.370 4.045 6.338 1.00 15.00 H new ATOM 0 HG3 MET A 398 5.749 3.943 7.973 1.00 15.00 H new ATOM 0 HE1 MET A 398 5.114 7.708 7.073 1.00 15.00 H new ATOM 0 HE2 MET A 398 4.989 6.300 5.991 1.00 15.00 H new ATOM 0 HE3 MET A 398 4.395 6.192 7.665 1.00 15.00 H new ATOM 544 N GLN A 399 10.500 2.633 6.050 1.00 15.00 N ATOM 545 CA GLN A 399 11.354 1.531 5.624 1.00 15.00 C ATOM 546 C GLN A 399 12.828 1.922 5.732 1.00 15.00 C ATOM 547 O GLN A 399 13.711 1.063 5.781 1.00 15.00 O ATOM 548 CB GLN A 399 11.009 1.117 4.190 1.00 15.00 C ATOM 549 CG GLN A 399 11.813 -0.070 3.678 1.00 15.00 C ATOM 550 CD GLN A 399 11.430 -0.487 2.271 1.00 15.00 C ATOM 551 OE1 GLN A 399 11.540 -1.656 1.912 1.00 15.00 O ATOM 552 NE2 GLN A 399 10.982 0.465 1.463 1.00 15.00 N ATOM 0 H GLN A 399 10.174 3.194 5.263 1.00 15.00 H new ATOM 0 HA GLN A 399 11.178 0.680 6.282 1.00 15.00 H new ATOM 0 HB2 GLN A 399 9.948 0.873 4.138 1.00 15.00 H new ATOM 0 HB3 GLN A 399 11.173 1.967 3.528 1.00 15.00 H new ATOM 0 HG2 GLN A 399 12.874 0.181 3.700 1.00 15.00 H new ATOM 0 HG3 GLN A 399 11.671 -0.915 4.352 1.00 15.00 H new ATOM 0 HE21 GLN A 399 10.905 1.425 1.799 1.00 15.00 H new ATOM 0 HE22 GLN A 399 10.714 0.237 0.506 1.00 15.00 H new ATOM 561 N LEU A 400 13.090 3.219 5.757 1.00 15.00 N ATOM 562 CA LEU A 400 14.449 3.712 5.893 1.00 15.00 C ATOM 563 C LEU A 400 14.521 4.749 7.009 1.00 15.00 C ATOM 564 O LEU A 400 14.505 4.338 8.185 1.00 15.00 O ATOM 565 CB LEU A 400 14.983 4.281 4.565 1.00 15.00 C ATOM 566 CG LEU A 400 14.119 5.344 3.872 1.00 15.00 C ATOM 567 CD1 LEU A 400 14.977 6.187 2.945 1.00 15.00 C ATOM 568 CD2 LEU A 400 12.990 4.695 3.080 1.00 15.00 C ATOM 569 OXT LEU A 400 14.592 5.958 6.719 1.00 15.00 O ATOM 0 H LEU A 400 12.380 3.948 5.685 1.00 15.00 H new ATOM 0 HA LEU A 400 15.091 2.872 6.158 1.00 15.00 H new ATOM 0 HB2 LEU A 400 15.967 4.711 4.751 1.00 15.00 H new ATOM 0 HB3 LEU A 400 15.123 3.452 3.872 1.00 15.00 H new ATOM 0 HG LEU A 400 13.681 5.981 4.640 1.00 15.00 H new ATOM 0 HD11 LEU A 400 14.356 6.939 2.458 1.00 15.00 H new ATOM 0 HD12 LEU A 400 15.759 6.681 3.522 1.00 15.00 H new ATOM 0 HD13 LEU A 400 15.433 5.547 2.189 1.00 15.00 H new ATOM 0 HD21 LEU A 400 12.392 5.469 2.598 1.00 15.00 H new ATOM 0 HD22 LEU A 400 13.410 4.036 2.321 1.00 15.00 H new ATOM 0 HD23 LEU A 400 12.359 4.116 3.754 1.00 15.00 H new TER 581 LEU A 400 ATOM 582 N GLU B 178 -5.744 7.686 -13.277 1.00 15.00 N ATOM 583 CA GLU B 178 -5.652 6.717 -12.165 1.00 15.00 C ATOM 584 C GLU B 178 -6.902 6.796 -11.301 1.00 15.00 C ATOM 585 O GLU B 178 -7.239 7.872 -10.803 1.00 15.00 O ATOM 586 CB GLU B 178 -4.444 7.029 -11.271 1.00 15.00 C ATOM 587 CG GLU B 178 -3.131 7.206 -12.010 1.00 15.00 C ATOM 588 CD GLU B 178 -2.748 5.987 -12.812 1.00 15.00 C ATOM 589 OE1 GLU B 178 -2.320 4.988 -12.204 1.00 15.00 O ATOM 590 OE2 GLU B 178 -2.889 6.023 -14.052 1.00 15.00 O1- ATOM 0 HA GLU B 178 -5.546 5.723 -12.599 1.00 15.00 H new ATOM 0 HB2 GLU B 178 -4.653 7.939 -10.708 1.00 15.00 H new ATOM 0 HB3 GLU B 178 -4.330 6.224 -10.545 1.00 15.00 H new ATOM 0 HG2 GLU B 178 -3.206 8.066 -12.676 1.00 15.00 H new ATOM 0 HG3 GLU B 178 -2.341 7.427 -11.292 1.00 15.00 H new HETATM 599 N TPO B 179 -7.601 5.683 -11.117 1.00 15.00 N HETATM 600 CA TPO B 179 -8.622 5.644 -10.090 1.00 15.00 C HETATM 601 CB TPO B 179 -9.793 4.726 -10.490 1.00 15.00 C HETATM 602 CG2 TPO B 179 -10.948 5.541 -11.049 1.00 15.00 C HETATM 603 OG1 TPO B 179 -9.359 3.767 -11.464 1.00 15.00 O HETATM 604 P TPO B 179 -9.339 2.165 -11.220 1.00 15.00 P HETATM 605 O1P TPO B 179 -8.186 1.834 -10.388 1.00 15.00 O HETATM 606 O2P TPO B 179 -10.581 1.748 -10.562 1.00 15.00 O HETATM 607 O3P TPO B 179 -9.213 1.498 -12.515 1.00 15.00 O HETATM 608 C TPO B 179 -7.991 5.159 -8.790 1.00 15.00 C HETATM 609 O TPO B 179 -7.443 4.060 -8.725 1.00 15.00 O HETATM 0 HG23 TPO B 179 -11.295 6.246 -10.293 1.00 15.00 H new HETATM 0 HG22 TPO B 179 -10.614 6.089 -11.930 1.00 15.00 H new HETATM 0 HG21 TPO B 179 -11.764 4.873 -11.325 1.00 15.00 H new HETATM 0 HB TPO B 179 -10.136 4.201 -9.598 1.00 15.00 H new HETATM 0 HA TPO B 179 -9.028 6.647 -9.959 1.00 15.00 H new HETATM 0 H TPO B 179 -7.717 5.140 -11.973 1.00 15.00 H new ATOM 616 N PRO B 180 -8.032 6.000 -7.749 1.00 15.00 N ATOM 617 CA PRO B 180 -7.446 5.720 -6.447 1.00 15.00 C ATOM 618 C PRO B 180 -7.650 4.438 -5.700 1.00 15.00 C ATOM 619 O PRO B 180 -8.486 3.581 -5.991 1.00 15.00 O ATOM 620 CB PRO B 180 -8.028 6.856 -5.630 1.00 15.00 C ATOM 621 CG PRO B 180 -7.550 7.865 -6.514 1.00 15.00 C ATOM 622 CD PRO B 180 -8.269 7.460 -7.794 1.00 15.00 C ATOM 0 HA PRO B 180 -6.373 5.620 -6.613 1.00 15.00 H new ATOM 0 HB2 PRO B 180 -9.114 6.825 -5.539 1.00 15.00 H new ATOM 0 HB3 PRO B 180 -7.626 6.926 -4.619 1.00 15.00 H new ATOM 0 HG2 PRO B 180 -7.819 8.869 -6.185 1.00 15.00 H new ATOM 0 HG3 PRO B 180 -6.465 7.845 -6.621 1.00 15.00 H new ATOM 0 HD2 PRO B 180 -9.329 7.714 -7.779 1.00 15.00 H new ATOM 0 HD3 PRO B 180 -7.842 7.928 -8.681 1.00 15.00 H new ATOM 630 N PRO B 181 -6.808 4.399 -4.651 1.00 15.00 N ATOM 631 CA PRO B 181 -6.627 3.279 -3.737 1.00 15.00 C ATOM 632 C PRO B 181 -7.916 2.710 -3.156 1.00 15.00 C ATOM 633 O PRO B 181 -8.864 3.437 -2.840 1.00 15.00 O ATOM 634 CB PRO B 181 -5.784 3.890 -2.602 1.00 15.00 C ATOM 635 CG PRO B 181 -5.799 5.371 -2.829 1.00 15.00 C ATOM 636 CD PRO B 181 -5.952 5.557 -4.266 1.00 15.00 C ATOM 0 HA PRO B 181 -6.177 2.435 -4.260 1.00 15.00 H new ATOM 0 HB2 PRO B 181 -6.203 3.640 -1.627 1.00 15.00 H new ATOM 0 HB3 PRO B 181 -4.765 3.503 -2.620 1.00 15.00 H new ATOM 0 HG2 PRO B 181 -6.619 5.840 -2.286 1.00 15.00 H new ATOM 0 HG3 PRO B 181 -4.877 5.829 -2.473 1.00 15.00 H new ATOM 0 HD2 PRO B 181 -6.426 6.509 -4.504 1.00 15.00 H new ATOM 0 HD3 PRO B 181 -4.992 5.541 -4.782 1.00 15.00 H new ATOM 644 N PRO B 182 -7.925 1.388 -2.980 1.00 15.00 N ATOM 645 CA PRO B 182 -8.930 0.689 -2.184 1.00 15.00 C ATOM 646 C PRO B 182 -8.728 1.029 -0.714 1.00 15.00 C ATOM 647 O PRO B 182 -7.614 1.353 -0.317 1.00 15.00 O ATOM 648 CB PRO B 182 -8.646 -0.800 -2.434 1.00 15.00 C ATOM 649 CG PRO B 182 -7.663 -0.853 -3.560 1.00 15.00 C ATOM 650 CD PRO B 182 -6.948 0.462 -3.571 1.00 15.00 C ATOM 0 HA PRO B 182 -9.953 0.961 -2.446 1.00 15.00 H new ATOM 0 HB2 PRO B 182 -8.241 -1.274 -1.540 1.00 15.00 H new ATOM 0 HB3 PRO B 182 -9.561 -1.333 -2.691 1.00 15.00 H new ATOM 0 HG2 PRO B 182 -6.960 -1.674 -3.421 1.00 15.00 H new ATOM 0 HG3 PRO B 182 -8.171 -1.025 -4.509 1.00 15.00 H new ATOM 0 HD2 PRO B 182 -6.028 0.424 -2.988 1.00 15.00 H new ATOM 0 HD3 PRO B 182 -6.672 0.761 -4.582 1.00 15.00 H new ATOM 658 N GLY B 183 -9.800 1.019 0.071 1.00 15.00 N ATOM 659 CA GLY B 183 -9.714 1.396 1.480 1.00 15.00 C ATOM 660 C GLY B 183 -8.586 0.704 2.243 1.00 15.00 C ATOM 661 O GLY B 183 -7.954 -0.224 1.744 1.00 15.00 O ATOM 0 H GLY B 183 -10.735 0.756 -0.241 1.00 15.00 H new ATOM 0 HA2 GLY B 183 -9.576 2.475 1.549 1.00 15.00 H new ATOM 0 HA3 GLY B 183 -10.662 1.164 1.966 1.00 15.00 H new ATOM 665 N TYR B 184 -8.382 1.098 3.489 1.00 15.00 N ATOM 666 CA TYR B 184 -7.233 0.627 4.250 1.00 15.00 C ATOM 667 C TYR B 184 -7.541 -0.673 5.015 1.00 15.00 C ATOM 668 O TYR B 184 -8.583 -0.796 5.664 1.00 15.00 O ATOM 669 CB TYR B 184 -6.725 1.734 5.198 1.00 15.00 C ATOM 670 CG TYR B 184 -6.106 1.203 6.469 1.00 15.00 C ATOM 671 CD1 TYR B 184 -4.866 0.584 6.476 1.00 15.00 C ATOM 672 CD2 TYR B 184 -6.798 1.304 7.668 1.00 15.00 C ATOM 673 CE1 TYR B 184 -4.337 0.082 7.645 1.00 15.00 C ATOM 674 CE2 TYR B 184 -6.272 0.809 8.838 1.00 15.00 C ATOM 675 CZ TYR B 184 -5.043 0.199 8.823 1.00 15.00 C ATOM 676 OH TYR B 184 -4.519 -0.301 9.987 1.00 15.00 O ATOM 0 H TYR B 184 -8.993 1.740 3.995 1.00 15.00 H new ATOM 0 HA TYR B 184 -6.439 0.391 3.542 1.00 15.00 H new ATOM 0 HB2 TYR B 184 -5.989 2.342 4.672 1.00 15.00 H new ATOM 0 HB3 TYR B 184 -7.556 2.391 5.455 1.00 15.00 H new ATOM 0 HD1 TYR B 184 -4.308 0.494 5.555 1.00 15.00 H new ATOM 0 HD2 TYR B 184 -7.767 1.780 7.682 1.00 15.00 H new ATOM 0 HE1 TYR B 184 -3.372 -0.402 7.638 1.00 15.00 H new ATOM 0 HE2 TYR B 184 -6.823 0.900 9.763 1.00 15.00 H new ATOM 0 HH TYR B 184 -5.143 -0.135 10.724 1.00 15.00 H new ATOM 686 N LEU B 185 -6.593 -1.627 4.930 1.00 15.00 N ATOM 687 CA LEU B 185 -6.743 -2.976 5.460 1.00 15.00 C ATOM 688 C LEU B 185 -8.012 -3.658 5.020 1.00 15.00 C ATOM 689 O LEU B 185 -8.956 -3.848 5.788 1.00 15.00 O ATOM 690 CB LEU B 185 -6.543 -3.067 6.968 1.00 15.00 C ATOM 691 CG LEU B 185 -5.111 -3.341 7.392 1.00 15.00 C ATOM 692 CD1 LEU B 185 -5.002 -3.360 8.907 1.00 15.00 C ATOM 693 CD2 LEU B 185 -4.628 -4.664 6.811 1.00 15.00 C ATOM 0 H LEU B 185 -5.691 -1.469 4.482 1.00 15.00 H new ATOM 0 HA LEU B 185 -5.922 -3.534 5.010 1.00 15.00 H new ATOM 0 HB2 LEU B 185 -6.872 -2.133 7.424 1.00 15.00 H new ATOM 0 HB3 LEU B 185 -7.184 -3.857 7.361 1.00 15.00 H new ATOM 0 HG LEU B 185 -4.478 -2.541 7.007 1.00 15.00 H new ATOM 0 HD11 LEU B 185 -3.969 -3.558 9.195 1.00 15.00 H new ATOM 0 HD12 LEU B 185 -5.312 -2.394 9.306 1.00 15.00 H new ATOM 0 HD13 LEU B 185 -5.647 -4.142 9.308 1.00 15.00 H new ATOM 0 HD21 LEU B 185 -3.600 -4.845 7.124 1.00 15.00 H new ATOM 0 HD22 LEU B 185 -5.265 -5.473 7.169 1.00 15.00 H new ATOM 0 HD23 LEU B 185 -4.673 -4.622 5.723 1.00 15.00 H new ATOM 705 N SER B 186 -8.029 -3.943 3.744 1.00 15.00 N ATOM 706 CA SER B 186 -8.912 -4.918 3.167 1.00 15.00 C ATOM 707 C SER B 186 -8.181 -5.481 1.969 1.00 15.00 C ATOM 708 O SER B 186 -8.169 -4.877 0.896 1.00 15.00 O ATOM 709 CB SER B 186 -10.235 -4.263 2.767 1.00 15.00 C ATOM 710 OG SER B 186 -11.008 -5.105 1.926 1.00 15.00 O ATOM 0 H SER B 186 -7.416 -3.493 3.064 1.00 15.00 H new ATOM 0 HA SER B 186 -9.164 -5.711 3.871 1.00 15.00 H new ATOM 0 HB2 SER B 186 -10.806 -4.021 3.663 1.00 15.00 H new ATOM 0 HB3 SER B 186 -10.034 -3.323 2.254 1.00 15.00 H new ATOM 0 HG SER B 186 -11.846 -4.654 1.693 1.00 15.00 H new ATOM 716 N GLU B 187 -7.573 -6.640 2.145 1.00 15.00 N ATOM 717 CA GLU B 187 -6.588 -7.094 1.185 1.00 15.00 C ATOM 718 C GLU B 187 -6.976 -8.431 0.583 1.00 15.00 C ATOM 719 O GLU B 187 -6.968 -9.469 1.247 1.00 15.00 O ATOM 720 CB GLU B 187 -5.184 -7.126 1.826 1.00 15.00 C ATOM 721 CG GLU B 187 -4.764 -5.792 2.421 1.00 15.00 C ATOM 722 CD GLU B 187 -5.043 -4.625 1.499 1.00 15.00 C ATOM 723 OE1 GLU B 187 -4.642 -4.679 0.320 1.00 15.00 O ATOM 724 OE2 GLU B 187 -5.676 -3.650 1.956 1.00 15.00 O1- ATOM 0 H GLU B 187 -7.740 -7.272 2.928 1.00 15.00 H new ATOM 0 HA GLU B 187 -6.556 -6.381 0.361 1.00 15.00 H new ATOM 0 HB2 GLU B 187 -5.166 -7.886 2.607 1.00 15.00 H new ATOM 0 HB3 GLU B 187 -4.455 -7.426 1.073 1.00 15.00 H new ATOM 0 HG2 GLU B 187 -5.289 -5.638 3.364 1.00 15.00 H new ATOM 0 HG3 GLU B 187 -3.699 -5.821 2.651 1.00 15.00 H new ATOM 731 N ASP B 188 -7.360 -8.370 -0.681 1.00 15.00 N ATOM 732 CA ASP B 188 -7.762 -9.545 -1.439 1.00 15.00 C ATOM 733 C ASP B 188 -6.539 -10.333 -1.892 1.00 15.00 C ATOM 734 O ASP B 188 -5.680 -9.810 -2.603 1.00 15.00 O ATOM 735 CB ASP B 188 -8.604 -9.118 -2.647 1.00 15.00 C ATOM 736 CG ASP B 188 -8.844 -10.244 -3.633 1.00 15.00 C ATOM 737 OD1 ASP B 188 -9.152 -11.372 -3.197 1.00 15.00 O ATOM 738 OD2 ASP B 188 -8.740 -9.996 -4.854 1.00 15.00 O1- ATOM 0 H ASP B 188 -7.402 -7.501 -1.213 1.00 15.00 H new ATOM 0 HA ASP B 188 -8.363 -10.191 -0.799 1.00 15.00 H new ATOM 0 HB2 ASP B 188 -9.564 -8.739 -2.297 1.00 15.00 H new ATOM 0 HB3 ASP B 188 -8.104 -8.296 -3.159 1.00 15.00 H new ATOM 743 N GLY B 189 -6.466 -11.584 -1.468 1.00 15.00 N ATOM 744 CA GLY B 189 -5.339 -12.423 -1.806 1.00 15.00 C ATOM 745 C GLY B 189 -5.731 -13.880 -1.864 1.00 15.00 C ATOM 746 O GLY B 189 -5.702 -14.547 -0.809 1.00 15.00 O ATOM 747 OXT GLY B 189 -6.082 -14.359 -2.961 1.00 15.00 O ATOM 0 H GLY B 189 -7.175 -12.036 -0.890 1.00 15.00 H new ATOM 0 HA2 GLY B 189 -4.932 -12.116 -2.769 1.00 15.00 H new ATOM 0 HA3 GLY B 189 -4.549 -12.287 -1.068 1.00 15.00 H new TER 751 GLY B 189