USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 300 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 26 CYS SG : rot 157:sc= -1.84 USER MOD Set 1.2: A 29 CYS SG : rot -49:sc= -9.76! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -5.28! C(o=-19!,f=-19!) USER MOD Set 1.4: A 39 CYS SG : rot -169:sc= -2.3! USER MOD Single : A 8 LYS NZ :NH3+ -121:sc= -0.0565 (180deg=-0.666) USER MOD Single : A 9 GLN : amide:sc= -0.0335 K(o=-0.034,f=-0.85) USER MOD Single : A 12 GLN : amide:sc= -0.0476 X(o=-0.048,f=-0.36) USER MOD Single : A 25 GLN : amide:sc= -0.0983 K(o=-0.098,f=-4.9!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -105:sc= 0 (180deg=-1.26) USER MOD Single : A 52 GLN : amide:sc= -0.0627 K(o=-0.063,f=-1.6!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 51.708 29.436 -14.880 1.00 0.00 N ATOM 93 CA LYS A 8 50.982 28.182 -14.773 1.00 0.00 C ATOM 94 C LYS A 8 51.898 27.117 -14.167 1.00 0.00 C ATOM 95 O LYS A 8 53.097 27.340 -14.012 1.00 0.00 O ATOM 96 CB LYS A 8 50.393 27.788 -16.129 1.00 0.00 C ATOM 97 CG LYS A 8 48.896 28.097 -16.187 1.00 0.00 C ATOM 98 CD LYS A 8 48.076 26.962 -15.569 1.00 0.00 C ATOM 99 CE LYS A 8 46.963 27.513 -14.677 1.00 0.00 C ATOM 100 NZ LYS A 8 46.749 26.629 -13.510 1.00 0.00 N ATOM 0 HA LYS A 8 50.131 28.290 -14.101 1.00 0.00 H new ATOM 0 HB2 LYS A 8 50.910 28.325 -16.924 1.00 0.00 H new ATOM 0 HB3 LYS A 8 50.556 26.725 -16.305 1.00 0.00 H new ATOM 0 HG2 LYS A 8 48.693 29.027 -15.657 1.00 0.00 H new ATOM 0 HG3 LYS A 8 48.592 28.247 -17.223 1.00 0.00 H new ATOM 0 HD2 LYS A 8 47.643 26.349 -16.360 1.00 0.00 H new ATOM 0 HD3 LYS A 8 48.729 26.314 -14.984 1.00 0.00 H new ATOM 0 HE2 LYS A 8 47.223 28.516 -14.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 46.039 27.600 -15.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 45.766 26.289 -13.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 47.396 25.817 -13.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 46.934 27.159 -12.635 1.00 0.00 H new ATOM 114 N GLN A 9 51.297 25.982 -13.841 1.00 0.00 N ATOM 115 CA GLN A 9 52.044 24.882 -13.255 1.00 0.00 C ATOM 116 C GLN A 9 51.163 23.636 -13.156 1.00 0.00 C ATOM 117 O GLN A 9 51.599 22.534 -13.488 1.00 0.00 O ATOM 118 CB GLN A 9 52.605 25.267 -11.885 1.00 0.00 C ATOM 119 CG GLN A 9 51.506 25.832 -10.982 1.00 0.00 C ATOM 120 CD GLN A 9 52.026 27.010 -10.156 1.00 0.00 C ATOM 121 OE1 GLN A 9 52.396 26.875 -9.001 1.00 0.00 O ATOM 122 NE2 GLN A 9 52.033 28.168 -10.809 1.00 0.00 N ATOM 0 H GLN A 9 50.302 25.800 -13.971 1.00 0.00 H new ATOM 0 HA GLN A 9 52.889 24.656 -13.906 1.00 0.00 H new ATOM 0 HB2 GLN A 9 53.055 24.393 -11.413 1.00 0.00 H new ATOM 0 HB3 GLN A 9 53.397 26.006 -12.007 1.00 0.00 H new ATOM 0 HG2 GLN A 9 50.661 26.155 -11.590 1.00 0.00 H new ATOM 0 HG3 GLN A 9 51.140 25.050 -10.317 1.00 0.00 H new ATOM 0 HE21 GLN A 9 51.709 28.211 -11.775 1.00 0.00 H new ATOM 0 HE22 GLN A 9 52.362 29.014 -10.344 1.00 0.00 H new ATOM 131 N ASP A 10 49.938 23.850 -12.698 1.00 0.00 N ATOM 132 CA ASP A 10 48.991 22.759 -12.551 1.00 0.00 C ATOM 133 C ASP A 10 47.655 23.311 -12.053 1.00 0.00 C ATOM 134 O ASP A 10 47.509 24.518 -11.864 1.00 0.00 O ATOM 135 CB ASP A 10 49.488 21.732 -11.531 1.00 0.00 C ATOM 136 CG ASP A 10 49.635 20.306 -12.067 1.00 0.00 C ATOM 137 OD1 ASP A 10 50.710 20.022 -12.637 1.00 0.00 O ATOM 138 OD2 ASP A 10 48.669 19.533 -11.893 1.00 0.00 O ATOM 0 H ASP A 10 49.580 24.765 -12.424 1.00 0.00 H new ATOM 0 HA ASP A 10 48.879 22.278 -13.523 1.00 0.00 H new ATOM 0 HB2 ASP A 10 50.454 22.061 -11.148 1.00 0.00 H new ATOM 0 HB3 ASP A 10 48.798 21.717 -10.687 1.00 0.00 H new ATOM 143 N ARG A 11 46.712 22.402 -11.853 1.00 0.00 N ATOM 144 CA ARG A 11 45.392 22.783 -11.381 1.00 0.00 C ATOM 145 C ARG A 11 45.035 22.000 -10.116 1.00 0.00 C ATOM 146 O ARG A 11 44.716 22.590 -9.085 1.00 0.00 O ATOM 147 CB ARG A 11 44.329 22.526 -12.450 1.00 0.00 C ATOM 148 CG ARG A 11 44.444 23.537 -13.592 1.00 0.00 C ATOM 149 CD ARG A 11 43.178 24.389 -13.701 1.00 0.00 C ATOM 150 NE ARG A 11 42.119 23.633 -14.409 1.00 0.00 N ATOM 151 CZ ARG A 11 41.128 24.204 -15.108 1.00 0.00 C ATOM 152 NH1 ARG A 11 41.053 25.539 -15.196 1.00 0.00 N ATOM 153 NH2 ARG A 11 40.212 23.439 -15.718 1.00 0.00 N ATOM 0 H ARG A 11 46.836 21.402 -12.009 1.00 0.00 H new ATOM 0 HA ARG A 11 45.414 23.850 -11.158 1.00 0.00 H new ATOM 0 HB2 ARG A 11 44.440 21.515 -12.842 1.00 0.00 H new ATOM 0 HB3 ARG A 11 43.337 22.588 -12.003 1.00 0.00 H new ATOM 0 HG2 ARG A 11 45.307 24.182 -13.426 1.00 0.00 H new ATOM 0 HG3 ARG A 11 44.615 23.012 -14.532 1.00 0.00 H new ATOM 0 HD2 ARG A 11 42.832 24.671 -12.706 1.00 0.00 H new ATOM 0 HD3 ARG A 11 43.396 25.313 -14.236 1.00 0.00 H new ATOM 0 HE ARG A 11 42.146 22.614 -14.362 1.00 0.00 H new ATOM 0 HH11 ARG A 11 41.750 26.121 -14.731 1.00 0.00 H new ATOM 0 HH12 ARG A 11 40.299 25.973 -15.728 1.00 0.00 H new ATOM 0 HH21 ARG A 11 40.269 22.423 -15.650 1.00 0.00 H new ATOM 0 HH22 ARG A 11 39.458 23.873 -16.250 1.00 0.00 H new ATOM 167 N GLN A 12 45.098 20.682 -10.237 1.00 0.00 N ATOM 168 CA GLN A 12 44.785 19.812 -9.117 1.00 0.00 C ATOM 169 C GLN A 12 45.604 18.522 -9.200 1.00 0.00 C ATOM 170 O GLN A 12 45.802 17.978 -10.285 1.00 0.00 O ATOM 171 CB GLN A 12 43.286 19.505 -9.062 1.00 0.00 C ATOM 172 CG GLN A 12 42.895 18.920 -7.704 1.00 0.00 C ATOM 173 CD GLN A 12 41.635 18.060 -7.821 1.00 0.00 C ATOM 174 OE1 GLN A 12 41.501 17.225 -8.700 1.00 0.00 O ATOM 175 NE2 GLN A 12 40.723 18.309 -6.886 1.00 0.00 N ATOM 0 H GLN A 12 45.361 20.196 -11.094 1.00 0.00 H new ATOM 0 HA GLN A 12 45.051 20.331 -8.196 1.00 0.00 H new ATOM 0 HB2 GLN A 12 42.718 20.417 -9.246 1.00 0.00 H new ATOM 0 HB3 GLN A 12 43.026 18.802 -9.853 1.00 0.00 H new ATOM 0 HG2 GLN A 12 43.716 18.318 -7.313 1.00 0.00 H new ATOM 0 HG3 GLN A 12 42.724 19.727 -6.992 1.00 0.00 H new ATOM 0 HE21 GLN A 12 40.899 19.022 -6.179 1.00 0.00 H new ATOM 0 HE22 GLN A 12 39.847 17.787 -6.876 1.00 0.00 H new ATOM 184 N GLY A 13 46.061 18.073 -8.040 1.00 0.00 N ATOM 185 CA GLY A 13 46.855 16.858 -7.969 1.00 0.00 C ATOM 186 C GLY A 13 46.114 15.762 -7.200 1.00 0.00 C ATOM 187 O GLY A 13 44.905 15.597 -7.357 1.00 0.00 O ATOM 0 H GLY A 13 45.897 18.529 -7.142 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.083 16.509 -8.976 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.807 17.069 -7.481 1.00 0.00 H new ATOM 191 N GLY A 14 46.869 15.043 -6.383 1.00 0.00 N ATOM 192 CA GLY A 14 46.299 13.968 -5.589 1.00 0.00 C ATOM 193 C GLY A 14 47.171 13.666 -4.369 1.00 0.00 C ATOM 194 O GLY A 14 48.342 13.314 -4.510 1.00 0.00 O ATOM 0 H GLY A 14 47.871 15.184 -6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 14 45.296 14.244 -5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 14 46.201 13.072 -6.201 1.00 0.00 H new ATOM 198 N GLU A 15 46.568 13.815 -3.199 1.00 0.00 N ATOM 199 CA GLU A 15 47.276 13.562 -1.954 1.00 0.00 C ATOM 200 C GLU A 15 46.360 13.829 -0.759 1.00 0.00 C ATOM 201 O GLU A 15 45.534 14.740 -0.796 1.00 0.00 O ATOM 202 CB GLU A 15 48.550 14.404 -1.868 1.00 0.00 C ATOM 203 CG GLU A 15 49.788 13.560 -2.179 1.00 0.00 C ATOM 204 CD GLU A 15 50.822 13.668 -1.056 1.00 0.00 C ATOM 205 OE1 GLU A 15 51.549 14.685 -1.051 1.00 0.00 O ATOM 206 OE2 GLU A 15 50.862 12.732 -0.230 1.00 0.00 O ATOM 0 H GLU A 15 45.597 14.108 -3.086 1.00 0.00 H new ATOM 0 HA GLU A 15 47.571 12.513 -1.933 1.00 0.00 H new ATOM 0 HB2 GLU A 15 48.488 15.237 -2.569 1.00 0.00 H new ATOM 0 HB3 GLU A 15 48.640 14.833 -0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 15 49.498 12.518 -2.312 1.00 0.00 H new ATOM 0 HG3 GLU A 15 50.231 13.890 -3.119 1.00 0.00 H new ATOM 332 N ASP A 22 49.093 20.633 11.238 1.00 0.00 N ATOM 333 CA ASP A 22 48.523 21.332 12.377 1.00 0.00 C ATOM 334 C ASP A 22 47.573 22.423 11.878 1.00 0.00 C ATOM 335 O ASP A 22 47.690 22.881 10.743 1.00 0.00 O ATOM 336 CB ASP A 22 49.614 22.002 13.215 1.00 0.00 C ATOM 337 CG ASP A 22 49.539 21.723 14.718 1.00 0.00 C ATOM 338 OD1 ASP A 22 49.670 20.535 15.081 1.00 0.00 O ATOM 339 OD2 ASP A 22 49.353 22.705 15.468 1.00 0.00 O ATOM 0 HA ASP A 22 47.995 20.602 12.990 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.586 21.673 12.848 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.562 23.079 13.058 1.00 0.00 H new ATOM 344 N ARG A 23 46.654 22.809 12.752 1.00 0.00 N ATOM 345 CA ARG A 23 45.685 23.837 12.415 1.00 0.00 C ATOM 346 C ARG A 23 46.389 25.179 12.198 1.00 0.00 C ATOM 347 O ARG A 23 45.774 26.139 11.736 1.00 0.00 O ATOM 348 CB ARG A 23 44.638 23.990 13.519 1.00 0.00 C ATOM 349 CG ARG A 23 43.367 24.653 12.982 1.00 0.00 C ATOM 350 CD ARG A 23 42.737 23.810 11.872 1.00 0.00 C ATOM 351 NE ARG A 23 41.282 24.074 11.799 1.00 0.00 N ATOM 352 CZ ARG A 23 40.519 23.787 10.737 1.00 0.00 C ATOM 353 NH1 ARG A 23 41.065 23.225 9.651 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.207 24.063 10.760 1.00 0.00 N ATOM 0 H ARG A 23 46.561 22.427 13.693 1.00 0.00 H new ATOM 0 HA ARG A 23 45.184 23.533 11.496 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.395 23.011 13.933 1.00 0.00 H new ATOM 0 HB3 ARG A 23 45.048 24.587 14.333 1.00 0.00 H new ATOM 0 HG2 ARG A 23 42.651 24.786 13.793 1.00 0.00 H new ATOM 0 HG3 ARG A 23 43.604 25.646 12.600 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.206 24.044 10.916 1.00 0.00 H new ATOM 0 HD3 ARG A 23 42.914 22.752 12.063 1.00 0.00 H new ATOM 0 HE ARG A 23 40.833 24.501 12.609 1.00 0.00 H new ATOM 0 HH11 ARG A 23 42.063 23.015 9.632 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.483 23.007 8.842 1.00 0.00 H new ATOM 0 HH21 ARG A 23 38.790 24.492 11.587 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.626 23.844 9.951 1.00 0.00 H new ATOM 368 N ASP A 24 47.668 25.201 12.542 1.00 0.00 N ATOM 369 CA ASP A 24 48.462 26.409 12.391 1.00 0.00 C ATOM 370 C ASP A 24 49.763 26.072 11.661 1.00 0.00 C ATOM 371 O ASP A 24 50.786 26.717 11.878 1.00 0.00 O ATOM 372 CB ASP A 24 48.825 27.004 13.753 1.00 0.00 C ATOM 373 CG ASP A 24 48.311 28.424 13.997 1.00 0.00 C ATOM 374 OD1 ASP A 24 47.072 28.578 14.053 1.00 0.00 O ATOM 375 OD2 ASP A 24 49.169 29.325 14.121 1.00 0.00 O ATOM 0 H ASP A 24 48.174 24.402 12.925 1.00 0.00 H new ATOM 0 HA ASP A 24 47.871 27.131 11.828 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.432 26.353 14.533 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.910 27.004 13.855 1.00 0.00 H new ATOM 380 N GLN A 25 49.681 25.059 10.810 1.00 0.00 N ATOM 381 CA GLN A 25 50.840 24.628 10.046 1.00 0.00 C ATOM 382 C GLN A 25 50.617 24.884 8.554 1.00 0.00 C ATOM 383 O GLN A 25 49.562 25.373 8.155 1.00 0.00 O ATOM 384 CB GLN A 25 51.151 23.153 10.310 1.00 0.00 C ATOM 385 CG GLN A 25 52.592 22.976 10.795 1.00 0.00 C ATOM 386 CD GLN A 25 52.901 21.502 11.064 1.00 0.00 C ATOM 387 OE1 GLN A 25 52.517 20.935 12.073 1.00 0.00 O ATOM 388 NE2 GLN A 25 53.616 20.916 10.108 1.00 0.00 N ATOM 0 H GLN A 25 48.830 24.525 10.633 1.00 0.00 H new ATOM 0 HA GLN A 25 51.703 25.211 10.369 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.461 22.760 11.057 1.00 0.00 H new ATOM 0 HB3 GLN A 25 50.997 22.576 9.398 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.282 23.366 10.047 1.00 0.00 H new ATOM 0 HG3 GLN A 25 52.748 23.556 11.705 1.00 0.00 H new ATOM 0 HE21 GLN A 25 53.905 21.449 9.288 1.00 0.00 H new ATOM 0 HE22 GLN A 25 53.875 19.933 10.195 1.00 0.00 H new ATOM 397 N CYS A 26 51.628 24.540 7.770 1.00 0.00 N ATOM 398 CA CYS A 26 51.557 24.726 6.331 1.00 0.00 C ATOM 399 C CYS A 26 51.323 23.361 5.681 1.00 0.00 C ATOM 400 O CYS A 26 51.964 22.376 6.048 1.00 0.00 O ATOM 401 CB CYS A 26 52.812 25.410 5.786 1.00 0.00 C ATOM 402 SG CYS A 26 52.588 25.807 4.014 1.00 0.00 S ATOM 0 H CYS A 26 52.501 24.133 8.105 1.00 0.00 H new ATOM 0 HA CYS A 26 50.727 25.390 6.088 1.00 0.00 H new ATOM 0 HB2 CYS A 26 53.013 26.322 6.349 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.676 24.759 5.915 1.00 0.00 H new ATOM 0 HG CYS A 26 53.382 26.782 3.684 1.00 0.00 H new ATOM 407 N ALA A 27 50.403 23.344 4.728 1.00 0.00 N ATOM 408 CA ALA A 27 50.077 22.116 4.024 1.00 0.00 C ATOM 409 C ALA A 27 50.829 22.081 2.692 1.00 0.00 C ATOM 410 O ALA A 27 50.422 21.387 1.762 1.00 0.00 O ATOM 411 CB ALA A 27 48.561 22.020 3.839 1.00 0.00 C ATOM 0 H ALA A 27 49.873 24.162 4.427 1.00 0.00 H new ATOM 0 HA ALA A 27 50.391 21.248 4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.317 21.098 3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.075 22.019 4.815 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.210 22.874 3.260 1.00 0.00 H new ATOM 417 N TYR A 28 51.915 22.839 2.642 1.00 0.00 N ATOM 418 CA TYR A 28 52.728 22.904 1.440 1.00 0.00 C ATOM 419 C TYR A 28 54.182 22.531 1.741 1.00 0.00 C ATOM 420 O TYR A 28 54.689 21.535 1.230 1.00 0.00 O ATOM 421 CB TYR A 28 52.674 24.359 0.972 1.00 0.00 C ATOM 422 CG TYR A 28 53.201 24.576 -0.448 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.554 24.481 -0.704 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.324 24.868 -1.473 1.00 0.00 C ATOM 425 CE1 TYR A 28 55.050 24.685 -2.040 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.820 25.071 -2.809 1.00 0.00 C ATOM 427 CZ TYR A 28 54.159 24.971 -3.027 1.00 0.00 C ATOM 428 OH TYR A 28 54.627 25.163 -4.289 1.00 0.00 O ATOM 0 H TYR A 28 52.251 23.413 3.415 1.00 0.00 H new ATOM 0 HA TYR A 28 52.356 22.209 0.687 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.643 24.708 1.023 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.253 24.973 1.661 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.241 24.254 0.098 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.265 24.944 -1.273 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.106 24.613 -2.254 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.144 25.298 -3.620 1.00 0.00 H new ATOM 0 HH TYR A 28 53.878 25.358 -4.890 1.00 0.00 H new ATOM 438 N CYS A 29 54.811 23.352 2.568 1.00 0.00 N ATOM 439 CA CYS A 29 56.196 23.122 2.944 1.00 0.00 C ATOM 440 C CYS A 29 56.214 22.381 4.282 1.00 0.00 C ATOM 441 O CYS A 29 57.262 21.907 4.718 1.00 0.00 O ATOM 442 CB CYS A 29 56.990 24.428 3.003 1.00 0.00 C ATOM 443 SG CYS A 29 56.260 25.548 4.254 1.00 0.00 S ATOM 0 H CYS A 29 54.387 24.179 2.989 1.00 0.00 H new ATOM 0 HA CYS A 29 56.685 22.511 2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.030 24.220 3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.987 24.910 2.025 1.00 0.00 H new ATOM 0 HG CYS A 29 54.977 25.635 4.063 1.00 0.00 H new ATOM 448 N LYS A 30 55.042 22.304 4.895 1.00 0.00 N ATOM 449 CA LYS A 30 54.911 21.628 6.175 1.00 0.00 C ATOM 450 C LYS A 30 55.300 22.591 7.298 1.00 0.00 C ATOM 451 O LYS A 30 54.953 22.371 8.458 1.00 0.00 O ATOM 452 CB LYS A 30 55.713 20.325 6.177 1.00 0.00 C ATOM 453 CG LYS A 30 54.796 19.117 6.376 1.00 0.00 C ATOM 454 CD LYS A 30 54.383 18.514 5.031 1.00 0.00 C ATOM 455 CE LYS A 30 52.910 18.103 5.044 1.00 0.00 C ATOM 456 NZ LYS A 30 52.774 16.674 5.405 1.00 0.00 N ATOM 0 H LYS A 30 54.175 22.698 4.530 1.00 0.00 H new ATOM 0 HA LYS A 30 53.875 21.338 6.348 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.253 20.225 5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.459 20.354 6.971 1.00 0.00 H new ATOM 0 HG2 LYS A 30 55.307 18.363 6.975 1.00 0.00 H new ATOM 0 HG3 LYS A 30 53.908 19.418 6.932 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.555 19.239 4.235 1.00 0.00 H new ATOM 0 HD3 LYS A 30 55.005 17.646 4.811 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.361 18.718 5.757 1.00 0.00 H new ATOM 0 HE3 LYS A 30 52.468 18.280 4.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.768 16.411 5.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 53.281 16.090 4.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 53.177 16.515 6.350 1.00 0.00 H new ATOM 470 N GLU A 31 56.013 23.640 6.915 1.00 0.00 N ATOM 471 CA GLU A 31 56.453 24.638 7.874 1.00 0.00 C ATOM 472 C GLU A 31 55.287 25.060 8.772 1.00 0.00 C ATOM 473 O GLU A 31 54.159 25.201 8.305 1.00 0.00 O ATOM 474 CB GLU A 31 57.064 25.848 7.167 1.00 0.00 C ATOM 475 CG GLU A 31 58.320 25.450 6.388 1.00 0.00 C ATOM 476 CD GLU A 31 58.826 26.614 5.533 1.00 0.00 C ATOM 477 OE1 GLU A 31 59.131 27.667 6.133 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.897 26.424 4.300 1.00 0.00 O ATOM 0 H GLU A 31 56.297 23.820 5.952 1.00 0.00 H new ATOM 0 HA GLU A 31 57.228 24.195 8.499 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.332 26.284 6.487 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.314 26.615 7.900 1.00 0.00 H new ATOM 0 HG2 GLU A 31 59.100 25.138 7.083 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.101 24.594 5.750 1.00 0.00 H new ATOM 485 N LYS A 32 55.602 25.248 10.046 1.00 0.00 N ATOM 486 CA LYS A 32 54.595 25.651 11.013 1.00 0.00 C ATOM 487 C LYS A 32 54.693 27.159 11.246 1.00 0.00 C ATOM 488 O LYS A 32 55.789 27.704 11.361 1.00 0.00 O ATOM 489 CB LYS A 32 54.720 24.821 12.293 1.00 0.00 C ATOM 490 CG LYS A 32 55.968 25.219 13.084 1.00 0.00 C ATOM 491 CD LYS A 32 56.887 24.015 13.300 1.00 0.00 C ATOM 492 CE LYS A 32 57.796 24.229 14.511 1.00 0.00 C ATOM 493 NZ LYS A 32 57.414 23.321 15.615 1.00 0.00 N ATOM 0 H LYS A 32 56.539 25.129 10.430 1.00 0.00 H new ATOM 0 HA LYS A 32 53.595 25.452 10.628 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.833 24.962 12.911 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.767 23.762 12.041 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.507 26.001 12.550 1.00 0.00 H new ATOM 0 HG3 LYS A 32 55.675 25.635 14.048 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.287 23.117 13.446 1.00 0.00 H new ATOM 0 HD3 LYS A 32 57.494 23.852 12.409 1.00 0.00 H new ATOM 0 HE2 LYS A 32 58.834 24.052 14.229 1.00 0.00 H new ATOM 0 HE3 LYS A 32 57.729 25.265 14.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.042 23.480 16.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 56.430 23.509 15.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 57.501 22.334 15.299 1.00 0.00 H new ATOM 507 N GLY A 33 53.530 27.793 11.310 1.00 0.00 N ATOM 508 CA GLY A 33 53.470 29.228 11.527 1.00 0.00 C ATOM 509 C GLY A 33 52.537 29.897 10.516 1.00 0.00 C ATOM 510 O GLY A 33 51.718 30.737 10.884 1.00 0.00 O ATOM 0 H GLY A 33 52.622 27.338 11.215 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.121 29.432 12.539 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.470 29.654 11.442 1.00 0.00 H new ATOM 514 N HIS A 34 52.693 29.500 9.262 1.00 0.00 N ATOM 515 CA HIS A 34 51.875 30.051 8.195 1.00 0.00 C ATOM 516 C HIS A 34 51.026 28.940 7.574 1.00 0.00 C ATOM 517 O HIS A 34 51.255 27.759 7.833 1.00 0.00 O ATOM 518 CB HIS A 34 52.741 30.780 7.166 1.00 0.00 C ATOM 519 CG HIS A 34 53.666 29.873 6.388 1.00 0.00 C ATOM 520 ND1 HIS A 34 54.968 29.617 6.780 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.461 29.165 5.241 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.515 28.791 5.899 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.578 28.514 4.945 1.00 0.00 N ATOM 0 H HIS A 34 53.374 28.803 8.961 1.00 0.00 H new ATOM 0 HA HIS A 34 51.194 30.797 8.603 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.091 31.305 6.466 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.336 31.536 7.678 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.429 29.999 7.606 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.545 29.139 4.670 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.523 28.405 5.930 1.00 0.00 H new ATOM 531 N TRP A 35 50.062 29.357 6.765 1.00 0.00 N ATOM 532 CA TRP A 35 49.178 28.412 6.105 1.00 0.00 C ATOM 533 C TRP A 35 49.673 28.224 4.669 1.00 0.00 C ATOM 534 O TRP A 35 50.492 29.004 4.184 1.00 0.00 O ATOM 535 CB TRP A 35 47.723 28.880 6.178 1.00 0.00 C ATOM 536 CG TRP A 35 46.954 28.333 7.382 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.297 28.390 8.676 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.689 27.639 7.351 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.350 27.786 9.478 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.341 27.315 8.646 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.866 27.296 6.264 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.165 26.632 8.976 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.693 26.614 6.610 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.329 26.280 7.910 1.00 0.00 C ATOM 0 H TRP A 35 49.874 30.337 6.552 1.00 0.00 H new ATOM 0 HA TRP A 35 49.200 27.446 6.610 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.704 29.969 6.212 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.209 28.580 5.265 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.201 28.851 9.045 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.384 27.701 10.494 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.119 27.539 5.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 43.916 26.389 9.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.024 26.327 5.812 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.406 25.752 8.096 1.00 0.00 H new ATOM 555 N ALA A 36 49.156 27.187 4.029 1.00 0.00 N ATOM 556 CA ALA A 36 49.535 26.886 2.659 1.00 0.00 C ATOM 557 C ALA A 36 49.258 28.106 1.779 1.00 0.00 C ATOM 558 O ALA A 36 50.098 28.496 0.969 1.00 0.00 O ATOM 559 CB ALA A 36 48.786 25.641 2.183 1.00 0.00 C ATOM 0 H ALA A 36 48.476 26.543 4.434 1.00 0.00 H new ATOM 0 HA ALA A 36 50.601 26.668 2.595 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.071 25.416 1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.040 24.796 2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.712 25.822 2.231 1.00 0.00 H new ATOM 565 N LYS A 37 48.076 28.675 1.967 1.00 0.00 N ATOM 566 CA LYS A 37 47.678 29.843 1.201 1.00 0.00 C ATOM 567 C LYS A 37 48.582 31.022 1.565 1.00 0.00 C ATOM 568 O LYS A 37 48.539 32.066 0.918 1.00 0.00 O ATOM 569 CB LYS A 37 46.187 30.129 1.396 1.00 0.00 C ATOM 570 CG LYS A 37 45.338 29.296 0.434 1.00 0.00 C ATOM 571 CD LYS A 37 44.640 28.150 1.170 1.00 0.00 C ATOM 572 CE LYS A 37 45.282 26.806 0.827 1.00 0.00 C ATOM 573 NZ LYS A 37 44.668 26.234 -0.393 1.00 0.00 N ATOM 0 H LYS A 37 47.381 28.348 2.639 1.00 0.00 H new ATOM 0 HA LYS A 37 47.808 29.660 0.134 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.902 29.906 2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.992 31.189 1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.594 29.933 -0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.969 28.893 -0.358 1.00 0.00 H new ATOM 0 HD2 LYS A 37 44.693 28.318 2.246 1.00 0.00 H new ATOM 0 HD3 LYS A 37 43.584 28.131 0.902 1.00 0.00 H new ATOM 0 HE2 LYS A 37 46.353 26.936 0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 37 45.160 26.115 1.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 45.116 25.321 -0.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 43.650 26.091 -0.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 44.806 26.887 -1.190 1.00 0.00 H new ATOM 587 N ASP A 38 49.382 30.813 2.601 1.00 0.00 N ATOM 588 CA ASP A 38 50.296 31.845 3.060 1.00 0.00 C ATOM 589 C ASP A 38 51.734 31.333 2.950 1.00 0.00 C ATOM 590 O ASP A 38 52.647 31.900 3.549 1.00 0.00 O ATOM 591 CB ASP A 38 50.032 32.203 4.523 1.00 0.00 C ATOM 592 CG ASP A 38 50.366 33.646 4.907 1.00 0.00 C ATOM 593 OD1 ASP A 38 50.830 34.379 4.007 1.00 0.00 O ATOM 594 OD2 ASP A 38 50.150 33.984 6.090 1.00 0.00 O ATOM 0 H ASP A 38 49.416 29.945 3.135 1.00 0.00 H new ATOM 0 HA ASP A 38 50.146 32.729 2.440 1.00 0.00 H new ATOM 0 HB2 ASP A 38 48.980 32.019 4.742 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.612 31.531 5.156 1.00 0.00 H new ATOM 599 N CYS A 39 51.890 30.266 2.180 1.00 0.00 N ATOM 600 CA CYS A 39 53.201 29.671 1.983 1.00 0.00 C ATOM 601 C CYS A 39 54.042 30.628 1.136 1.00 0.00 C ATOM 602 O CYS A 39 53.584 31.113 0.102 1.00 0.00 O ATOM 603 CB CYS A 39 53.103 28.283 1.347 1.00 0.00 C ATOM 604 SG CYS A 39 54.719 27.431 1.450 1.00 0.00 S ATOM 0 H CYS A 39 51.130 29.798 1.685 1.00 0.00 H new ATOM 0 HA CYS A 39 53.684 29.523 2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.339 27.694 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.796 28.372 0.305 1.00 0.00 H new ATOM 0 HG CYS A 39 54.693 26.360 0.713 1.00 0.00 H new ATOM 609 N PRO A 40 55.289 30.879 1.618 1.00 0.00 N ATOM 610 CA PRO A 40 56.197 31.770 0.917 1.00 0.00 C ATOM 611 C PRO A 40 56.776 31.094 -0.328 1.00 0.00 C ATOM 612 O PRO A 40 57.580 31.688 -1.044 1.00 0.00 O ATOM 613 CB PRO A 40 57.258 32.136 1.942 1.00 0.00 C ATOM 614 CG PRO A 40 57.168 31.080 3.031 1.00 0.00 C ATOM 615 CD PRO A 40 55.864 30.323 2.839 1.00 0.00 C ATOM 0 HA PRO A 40 55.701 32.664 0.540 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.250 32.147 1.490 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.081 33.132 2.348 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.017 30.399 2.973 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.198 31.544 4.017 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.039 29.251 2.742 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.197 30.462 3.690 1.00 0.00 H new ATOM 623 N LYS A 41 56.345 29.860 -0.546 1.00 0.00 N ATOM 624 CA LYS A 41 56.811 29.097 -1.692 1.00 0.00 C ATOM 625 C LYS A 41 55.830 29.276 -2.852 1.00 0.00 C ATOM 626 O LYS A 41 56.196 29.095 -4.012 1.00 0.00 O ATOM 627 CB LYS A 41 57.043 27.635 -1.303 1.00 0.00 C ATOM 628 CG LYS A 41 58.479 27.416 -0.824 1.00 0.00 C ATOM 629 CD LYS A 41 58.511 26.555 0.441 1.00 0.00 C ATOM 630 CE LYS A 41 59.323 25.279 0.215 1.00 0.00 C ATOM 631 NZ LYS A 41 60.046 24.900 1.449 1.00 0.00 N ATOM 0 H LYS A 41 55.679 29.370 0.051 1.00 0.00 H new ATOM 0 HA LYS A 41 57.777 29.471 -2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.346 27.350 -0.515 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.839 26.991 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 41 59.059 26.934 -1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.950 28.378 -0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 41 58.944 27.125 1.263 1.00 0.00 H new ATOM 0 HD3 LYS A 41 57.494 26.296 0.735 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.661 24.468 -0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 41 60.033 25.432 -0.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 61.055 25.130 1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.653 25.424 2.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.939 23.879 1.614 1.00 0.00 H new ATOM 667 N PRO A 43 54.306 30.494 -5.724 1.00 0.00 N ATOM 668 CA PRO A 43 54.743 31.423 -6.753 1.00 0.00 C ATOM 669 C PRO A 43 53.568 32.251 -7.278 1.00 0.00 C ATOM 670 O PRO A 43 53.308 32.276 -8.479 1.00 0.00 O ATOM 671 CB PRO A 43 55.379 30.552 -7.824 1.00 0.00 C ATOM 672 CG PRO A 43 54.865 29.143 -7.576 1.00 0.00 C ATOM 673 CD PRO A 43 54.233 29.115 -6.195 1.00 0.00 C ATOM 0 HA PRO A 43 55.456 32.159 -6.380 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.106 30.897 -8.821 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.467 30.588 -7.761 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.135 28.864 -8.336 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.681 28.423 -7.637 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.201 28.766 -6.239 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.769 28.440 -5.528 1.00 0.00 H new ATOM 681 N ARG A 44 52.889 32.911 -6.349 1.00 0.00 N ATOM 682 CA ARG A 44 51.749 33.738 -6.704 1.00 0.00 C ATOM 683 C ARG A 44 51.405 34.688 -5.554 1.00 0.00 C ATOM 684 O ARG A 44 51.815 34.464 -4.416 1.00 0.00 O ATOM 685 CB ARG A 44 50.526 32.879 -7.030 1.00 0.00 C ATOM 686 CG ARG A 44 49.991 33.196 -8.429 1.00 0.00 C ATOM 687 CD ARG A 44 48.592 32.609 -8.626 1.00 0.00 C ATOM 688 NE ARG A 44 47.968 33.187 -9.838 1.00 0.00 N ATOM 689 CZ ARG A 44 46.645 33.260 -10.038 1.00 0.00 C ATOM 690 NH1 ARG A 44 45.800 32.790 -9.112 1.00 0.00 N ATOM 691 NH2 ARG A 44 46.168 33.801 -11.167 1.00 0.00 N ATOM 0 H ARG A 44 53.107 32.889 -5.353 1.00 0.00 H new ATOM 0 HA ARG A 44 52.020 34.315 -7.588 1.00 0.00 H new ATOM 0 HB2 ARG A 44 50.791 31.824 -6.969 1.00 0.00 H new ATOM 0 HB3 ARG A 44 49.746 33.055 -6.290 1.00 0.00 H new ATOM 0 HG2 ARG A 44 49.960 34.276 -8.575 1.00 0.00 H new ATOM 0 HG3 ARG A 44 50.668 32.792 -9.182 1.00 0.00 H new ATOM 0 HD2 ARG A 44 48.653 31.525 -8.720 1.00 0.00 H new ATOM 0 HD3 ARG A 44 47.974 32.819 -7.753 1.00 0.00 H new ATOM 0 HE ARG A 44 48.583 33.552 -10.565 1.00 0.00 H new ATOM 0 HH11 ARG A 44 46.163 32.376 -8.253 1.00 0.00 H new ATOM 0 HH12 ARG A 44 44.793 32.846 -9.265 1.00 0.00 H new ATOM 0 HH21 ARG A 44 46.812 34.157 -11.874 1.00 0.00 H new ATOM 0 HH22 ARG A 44 45.161 33.857 -11.320 1.00 0.00 H new ATOM 705 N GLY A 45 50.657 35.727 -5.891 1.00 0.00 N ATOM 706 CA GLY A 45 50.254 36.712 -4.901 1.00 0.00 C ATOM 707 C GLY A 45 48.750 36.630 -4.628 1.00 0.00 C ATOM 708 O GLY A 45 48.039 35.860 -5.272 1.00 0.00 O ATOM 0 H GLY A 45 50.319 35.909 -6.836 1.00 0.00 H new ATOM 0 HA2 GLY A 45 50.805 36.549 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 45 50.510 37.712 -5.252 1.00 0.00 H new ATOM 712 N PRO A 46 48.299 37.456 -3.646 1.00 0.00 N ATOM 713 CA PRO A 46 49.207 38.337 -2.933 1.00 0.00 C ATOM 714 C PRO A 46 50.056 37.553 -1.930 1.00 0.00 C ATOM 715 O PRO A 46 50.041 36.323 -1.926 1.00 0.00 O ATOM 716 CB PRO A 46 48.313 39.373 -2.271 1.00 0.00 C ATOM 717 CG PRO A 46 46.919 38.770 -2.254 1.00 0.00 C ATOM 718 CD PRO A 46 46.916 37.573 -3.191 1.00 0.00 C ATOM 0 HA PRO A 46 49.930 38.817 -3.592 1.00 0.00 H new ATOM 0 HB2 PRO A 46 48.655 39.595 -1.260 1.00 0.00 H new ATOM 0 HB3 PRO A 46 48.326 40.311 -2.825 1.00 0.00 H new ATOM 0 HG2 PRO A 46 46.648 38.464 -1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 46 46.181 39.506 -2.573 1.00 0.00 H new ATOM 0 HD2 PRO A 46 46.590 36.669 -2.677 1.00 0.00 H new ATOM 0 HD3 PRO A 46 46.235 37.727 -4.028 1.00 0.00 H new ATOM 726 N ARG A 47 50.777 38.297 -1.103 1.00 0.00 N ATOM 727 CA ARG A 47 51.630 37.686 -0.098 1.00 0.00 C ATOM 728 C ARG A 47 51.948 38.693 1.009 1.00 0.00 C ATOM 729 O ARG A 47 51.720 39.890 0.850 1.00 0.00 O ATOM 730 CB ARG A 47 52.939 37.188 -0.716 1.00 0.00 C ATOM 731 CG ARG A 47 53.753 38.351 -1.288 1.00 0.00 C ATOM 732 CD ARG A 47 54.174 38.067 -2.731 1.00 0.00 C ATOM 733 NE ARG A 47 55.614 38.361 -2.905 1.00 0.00 N ATOM 734 CZ ARG A 47 56.382 37.816 -3.859 1.00 0.00 C ATOM 735 NH1 ARG A 47 55.854 36.944 -4.728 1.00 0.00 N ATOM 736 NH2 ARG A 47 57.679 38.142 -3.941 1.00 0.00 N ATOM 0 H ARG A 47 50.788 39.317 -1.109 1.00 0.00 H new ATOM 0 HA ARG A 47 51.093 36.835 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 47 53.526 36.665 0.039 1.00 0.00 H new ATOM 0 HB3 ARG A 47 52.722 36.468 -1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 47 53.162 39.266 -1.251 1.00 0.00 H new ATOM 0 HG3 ARG A 47 54.638 38.518 -0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 47 53.975 37.024 -2.978 1.00 0.00 H new ATOM 0 HD3 ARG A 47 53.585 38.675 -3.417 1.00 0.00 H new ATOM 0 HE ARG A 47 56.049 39.019 -2.259 1.00 0.00 H new ATOM 0 HH11 ARG A 47 54.867 36.694 -4.664 1.00 0.00 H new ATOM 0 HH12 ARG A 47 56.439 36.530 -5.454 1.00 0.00 H new ATOM 0 HH21 ARG A 47 58.081 38.804 -3.278 1.00 0.00 H new ATOM 0 HH22 ARG A 47 58.264 37.728 -4.667 1.00 0.00 H new ATOM 750 N GLY A 48 52.469 38.168 2.109 1.00 0.00 N ATOM 751 CA GLY A 48 52.820 39.005 3.244 1.00 0.00 C ATOM 752 C GLY A 48 54.339 39.098 3.408 1.00 0.00 C ATOM 753 O GLY A 48 54.972 38.165 3.900 1.00 0.00 O ATOM 0 H GLY A 48 52.656 37.174 2.238 1.00 0.00 H new ATOM 0 HA2 GLY A 48 52.404 40.003 3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 48 52.377 38.597 4.152 1.00 0.00 H new ATOM 757 N PRO A 49 54.894 40.262 2.975 1.00 0.00 N ATOM 758 CA PRO A 49 56.326 40.489 3.069 1.00 0.00 C ATOM 759 C PRO A 49 56.740 40.787 4.512 1.00 0.00 C ATOM 760 O PRO A 49 55.889 40.962 5.382 1.00 0.00 O ATOM 761 CB PRO A 49 56.604 41.643 2.121 1.00 0.00 C ATOM 762 CG PRO A 49 55.265 42.321 1.885 1.00 0.00 C ATOM 763 CD PRO A 49 54.175 41.388 2.387 1.00 0.00 C ATOM 0 HA PRO A 49 56.910 39.612 2.790 1.00 0.00 H new ATOM 0 HB2 PRO A 49 57.323 42.339 2.553 1.00 0.00 H new ATOM 0 HB3 PRO A 49 57.031 41.285 1.184 1.00 0.00 H new ATOM 0 HG2 PRO A 49 55.222 43.275 2.410 1.00 0.00 H new ATOM 0 HG3 PRO A 49 55.127 42.534 0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 49 53.540 41.881 3.123 1.00 0.00 H new ATOM 0 HD3 PRO A 49 53.526 41.063 1.574 1.00 0.00 H new ATOM 771 N ARG A 50 58.047 40.836 4.720 1.00 0.00 N ATOM 772 CA ARG A 50 58.585 41.110 6.042 1.00 0.00 C ATOM 773 C ARG A 50 59.266 42.479 6.064 1.00 0.00 C ATOM 774 O ARG A 50 59.915 42.871 5.094 1.00 0.00 O ATOM 775 CB ARG A 50 59.595 40.039 6.459 1.00 0.00 C ATOM 776 CG ARG A 50 60.694 39.883 5.406 1.00 0.00 C ATOM 777 CD ARG A 50 61.988 39.362 6.037 1.00 0.00 C ATOM 778 NE ARG A 50 62.981 39.063 4.982 1.00 0.00 N ATOM 779 CZ ARG A 50 62.865 38.058 4.104 1.00 0.00 C ATOM 780 NH1 ARG A 50 61.800 37.248 4.150 1.00 0.00 N ATOM 781 NH2 ARG A 50 63.816 37.862 3.180 1.00 0.00 N ATOM 0 H ARG A 50 58.750 40.691 3.995 1.00 0.00 H new ATOM 0 HA ARG A 50 57.753 41.102 6.746 1.00 0.00 H new ATOM 0 HB2 ARG A 50 60.040 40.307 7.417 1.00 0.00 H new ATOM 0 HB3 ARG A 50 59.084 39.087 6.600 1.00 0.00 H new ATOM 0 HG2 ARG A 50 60.362 39.196 4.628 1.00 0.00 H new ATOM 0 HG3 ARG A 50 60.881 40.843 4.925 1.00 0.00 H new ATOM 0 HD2 ARG A 50 62.390 40.104 6.727 1.00 0.00 H new ATOM 0 HD3 ARG A 50 61.782 38.464 6.619 1.00 0.00 H new ATOM 0 HE ARG A 50 63.806 39.660 4.919 1.00 0.00 H new ATOM 0 HH11 ARG A 50 61.077 37.396 4.854 1.00 0.00 H new ATOM 0 HH12 ARG A 50 61.712 36.483 3.481 1.00 0.00 H new ATOM 0 HH21 ARG A 50 64.628 38.478 3.145 1.00 0.00 H new ATOM 0 HH22 ARG A 50 63.728 37.097 2.512 1.00 0.00 H new ATOM 795 N PRO A 51 59.093 43.190 7.210 1.00 0.00 N ATOM 796 CA PRO A 51 59.683 44.508 7.372 1.00 0.00 C ATOM 797 C PRO A 51 61.189 44.406 7.622 1.00 0.00 C ATOM 798 O PRO A 51 61.629 43.637 8.475 1.00 0.00 O ATOM 799 CB PRO A 51 58.929 45.137 8.532 1.00 0.00 C ATOM 800 CG PRO A 51 58.268 43.987 9.273 1.00 0.00 C ATOM 801 CD PRO A 51 58.331 42.758 8.380 1.00 0.00 C ATOM 0 HA PRO A 51 59.593 45.123 6.477 1.00 0.00 H new ATOM 0 HB2 PRO A 51 59.607 45.685 9.187 1.00 0.00 H new ATOM 0 HB3 PRO A 51 58.186 45.849 8.174 1.00 0.00 H new ATOM 0 HG2 PRO A 51 58.778 43.799 10.218 1.00 0.00 H new ATOM 0 HG3 PRO A 51 57.233 44.232 9.513 1.00 0.00 H new ATOM 0 HD2 PRO A 51 58.820 41.925 8.886 1.00 0.00 H new ATOM 0 HD3 PRO A 51 57.333 42.420 8.100 1.00 0.00 H new ATOM 809 N GLN A 52 61.936 45.194 6.864 1.00 0.00 N ATOM 810 CA GLN A 52 63.384 45.203 6.993 1.00 0.00 C ATOM 811 C GLN A 52 63.791 45.738 8.367 1.00 0.00 C ATOM 812 O GLN A 52 64.262 46.869 8.482 1.00 0.00 O ATOM 813 CB GLN A 52 64.030 46.021 5.873 1.00 0.00 C ATOM 814 CG GLN A 52 65.521 45.704 5.751 1.00 0.00 C ATOM 815 CD GLN A 52 66.276 46.861 5.094 1.00 0.00 C ATOM 816 OE1 GLN A 52 65.706 47.868 4.708 1.00 0.00 O ATOM 817 NE2 GLN A 52 67.586 46.660 4.989 1.00 0.00 N ATOM 0 H GLN A 52 61.567 45.831 6.158 1.00 0.00 H new ATOM 0 HA GLN A 52 63.743 44.178 6.903 1.00 0.00 H new ATOM 0 HB2 GLN A 52 63.531 45.807 4.928 1.00 0.00 H new ATOM 0 HB3 GLN A 52 63.896 47.084 6.071 1.00 0.00 H new ATOM 0 HG2 GLN A 52 65.937 45.509 6.739 1.00 0.00 H new ATOM 0 HG3 GLN A 52 65.656 44.796 5.163 1.00 0.00 H new ATOM 0 HE21 GLN A 52 67.998 45.793 5.333 1.00 0.00 H new ATOM 0 HE22 GLN A 52 68.179 47.373 4.564 1.00 0.00 H new ATOM 826 N THR A 53 63.595 44.900 9.375 1.00 0.00 N ATOM 827 CA THR A 53 63.935 45.275 10.737 1.00 0.00 C ATOM 828 C THR A 53 65.422 45.620 10.839 1.00 0.00 C ATOM 829 O THR A 53 66.273 44.734 10.806 1.00 0.00 O ATOM 830 CB THR A 53 63.512 44.132 11.661 1.00 0.00 C ATOM 831 OG1 THR A 53 62.094 44.253 11.738 1.00 0.00 O ATOM 832 CG2 THR A 53 63.983 44.339 13.102 1.00 0.00 C ATOM 0 H THR A 53 63.205 43.963 9.275 1.00 0.00 H new ATOM 0 HA THR A 53 63.403 46.175 11.045 1.00 0.00 H new ATOM 0 HB THR A 53 63.911 43.192 11.280 1.00 0.00 H new ATOM 0 HG1 THR A 53 61.737 43.548 12.317 1.00 0.00 H new ATOM 0 HG21 THR A 53 63.656 43.499 13.716 1.00 0.00 H new ATOM 0 HG22 THR A 53 65.071 44.403 13.124 1.00 0.00 H new ATOM 0 HG23 THR A 53 63.558 45.263 13.495 1.00 0.00 H new ATOM 840 N SER A 54 65.689 46.913 10.960 1.00 0.00 N ATOM 841 CA SER A 54 67.059 47.387 11.066 1.00 0.00 C ATOM 842 C SER A 54 67.455 47.513 12.539 1.00 0.00 C ATOM 843 O SER A 54 66.872 48.304 13.278 1.00 0.00 O ATOM 844 CB SER A 54 67.234 48.729 10.354 1.00 0.00 C ATOM 845 OG SER A 54 66.730 48.695 9.020 1.00 0.00 O ATOM 0 H SER A 54 64.980 47.646 10.987 1.00 0.00 H new ATOM 0 HA SER A 54 67.711 46.661 10.580 1.00 0.00 H new ATOM 0 HB2 SER A 54 66.719 49.508 10.916 1.00 0.00 H new ATOM 0 HB3 SER A 54 68.291 48.995 10.336 1.00 0.00 H new ATOM 0 HG SER A 54 66.858 49.571 8.599 1.00 0.00 H new