USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 468 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: B 14 ASN : amide:sc= -15.9! C(o=-20!,f=-33!) USER MOD Set 1.2: B 17 THR OG1 : rot 160:sc= -3.59! USER MOD Set 2.1: A 19 LYS NZ :NH3+ -106:sc= 0.58 (180deg=-0.565) USER MOD Set 2.2: A 21 GLN : amide:sc= -1.91 K(o=-1.3,f=-4.7) USER MOD Set 3.1: A 14 ASN : amide:sc= -12.5! C(o=-18!,f=-31!) USER MOD Set 3.2: A 17 THR OG1 : rot 142:sc= -5.2! USER MOD Set 4.1: A 10 CYS SG : rot -74:sc= -8.84! USER MOD Set 4.2: B 10 CYS SG : rot 106:sc= -12.2! USER MOD Set 5.1: A 8 LYS NZ :NH3+ -149:sc= 0.0196 (180deg=-0.0597) USER MOD Set 5.2: B 12 TYR OH : rot 0:sc= -0.91 USER MOD Single : A 1 LYS N :NH3+ -123:sc= 0.0396 (180deg=-0.394) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 15:sc= -0.471 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -115:sc= 0.0893 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ -167:sc= -0.0428 (180deg=-0.235) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -5.8! C(o=-5.8!,f=-3.6!) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.976 2.966 -15.752 1.00 0.00 N ATOM 2 CA LYS A 1 4.204 3.368 -14.334 1.00 0.00 C ATOM 3 C LYS A 1 5.683 3.295 -13.960 1.00 0.00 C ATOM 4 O LYS A 1 6.532 2.976 -14.795 1.00 0.00 O ATOM 5 CB LYS A 1 3.392 2.442 -13.411 1.00 0.00 C ATOM 6 CG LYS A 1 1.876 2.532 -13.572 1.00 0.00 C ATOM 7 CD LYS A 1 1.193 1.312 -12.979 1.00 0.00 C ATOM 8 CE LYS A 1 0.103 1.699 -11.998 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.071 2.326 -12.671 1.00 0.00 N ATOM 0 H1 LYS A 1 3.498 3.738 -16.259 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.889 2.766 -16.207 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.382 2.113 -15.780 1.00 0.00 H new ATOM 0 HA LYS A 1 3.880 4.402 -14.215 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.700 1.412 -13.593 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.646 2.673 -12.376 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.507 3.434 -13.083 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.623 2.617 -14.629 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.764 0.710 -13.780 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.933 0.691 -12.474 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.224 0.813 -11.454 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.510 2.393 -11.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.788 2.573 -11.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.767 3.187 -13.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.478 1.656 -13.355 1.00 0.00 H new ATOM 25 N LEU A 2 5.967 3.618 -12.694 1.00 0.00 N ATOM 26 CA LEU A 2 7.312 3.621 -12.141 1.00 0.00 C ATOM 27 C LEU A 2 8.225 2.468 -12.640 1.00 0.00 C ATOM 28 O LEU A 2 7.793 1.471 -13.222 1.00 0.00 O ATOM 29 CB LEU A 2 7.234 3.657 -10.612 1.00 0.00 C ATOM 30 CG LEU A 2 6.934 2.337 -9.980 1.00 0.00 C ATOM 31 CD1 LEU A 2 6.554 2.484 -8.561 1.00 0.00 C ATOM 32 CD2 LEU A 2 5.815 1.712 -10.683 1.00 0.00 C ATOM 0 H LEU A 2 5.252 3.888 -12.019 1.00 0.00 H new ATOM 0 HA LEU A 2 7.798 4.523 -12.513 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.181 4.027 -10.220 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.466 4.371 -10.316 1.00 0.00 H new ATOM 0 HG LEU A 2 7.836 1.728 -10.043 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.344 1.502 -8.137 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.373 2.949 -8.011 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.665 3.110 -8.485 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.591 0.748 -10.226 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.939 2.357 -10.618 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.080 1.565 -11.730 1.00 0.00 H new ATOM 44 N PRO A 3 9.520 2.670 -12.379 1.00 0.00 N ATOM 45 CA PRO A 3 10.658 1.792 -12.723 1.00 0.00 C ATOM 46 C PRO A 3 10.489 0.331 -12.387 1.00 0.00 C ATOM 47 O PRO A 3 9.631 -0.063 -11.604 1.00 0.00 O ATOM 48 CB PRO A 3 11.795 2.346 -11.889 1.00 0.00 C ATOM 49 CG PRO A 3 11.438 3.765 -11.661 1.00 0.00 C ATOM 50 CD PRO A 3 9.948 3.849 -11.678 1.00 0.00 C ATOM 0 HA PRO A 3 10.799 1.801 -13.804 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.894 1.807 -10.947 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.748 2.256 -12.410 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.833 4.113 -10.707 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.869 4.400 -12.435 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.542 3.877 -10.667 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.609 4.754 -12.182 1.00 0.00 H new ATOM 58 N PRO A 4 11.358 -0.487 -12.987 1.00 0.00 N ATOM 59 CA PRO A 4 11.409 -1.925 -12.794 1.00 0.00 C ATOM 60 C PRO A 4 11.516 -2.331 -11.364 1.00 0.00 C ATOM 61 O PRO A 4 12.035 -1.600 -10.516 1.00 0.00 O ATOM 62 CB PRO A 4 12.632 -2.298 -13.556 1.00 0.00 C ATOM 63 CG PRO A 4 12.630 -1.325 -14.629 1.00 0.00 C ATOM 64 CD PRO A 4 12.406 -0.082 -13.923 1.00 0.00 C ATOM 0 HA PRO A 4 10.498 -2.421 -13.128 1.00 0.00 H new ATOM 0 HB2 PRO A 4 13.531 -2.228 -12.944 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.582 -3.320 -13.932 1.00 0.00 H new ATOM 0 HG2 PRO A 4 13.575 -1.318 -15.173 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.844 -1.525 -15.357 1.00 0.00 H new ATOM 0 HD2 PRO A 4 13.302 0.272 -13.413 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.081 0.718 -14.587 1.00 0.00 H new ATOM 72 N GLY A 5 10.994 -3.505 -11.109 1.00 0.00 N ATOM 73 CA GLY A 5 10.992 -4.031 -9.781 1.00 0.00 C ATOM 74 C GLY A 5 9.972 -3.357 -8.870 1.00 0.00 C ATOM 75 O GLY A 5 9.545 -3.951 -7.880 1.00 0.00 O ATOM 0 H GLY A 5 10.566 -4.110 -11.810 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.784 -5.100 -9.821 1.00 0.00 H new ATOM 0 HA3 GLY A 5 11.987 -3.916 -9.350 1.00 0.00 H new ATOM 79 N TRP A 6 9.574 -2.115 -9.199 1.00 0.00 N ATOM 80 CA TRP A 6 8.614 -1.382 -8.403 1.00 0.00 C ATOM 81 C TRP A 6 7.219 -1.924 -8.592 1.00 0.00 C ATOM 82 O TRP A 6 6.805 -2.221 -9.714 1.00 0.00 O ATOM 83 CB TRP A 6 8.554 0.078 -8.821 1.00 0.00 C ATOM 84 CG TRP A 6 9.511 0.998 -8.184 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.348 1.787 -8.845 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.679 1.293 -6.818 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.142 2.481 -7.981 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.731 2.201 -6.710 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.072 0.856 -5.685 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.170 2.671 -5.486 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.493 1.321 -4.486 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.522 2.204 -4.384 1.00 0.00 C ATOM 0 H TRP A 6 9.913 -1.609 -10.017 1.00 0.00 H new ATOM 0 HA TRP A 6 8.941 -1.485 -7.368 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.704 0.127 -9.900 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.547 0.446 -8.622 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.394 1.868 -9.921 1.00 0.00 H new ATOM 0 HE1 TRP A 6 11.909 3.101 -8.239 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.261 0.144 -5.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.986 3.374 -5.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.999 0.982 -3.587 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.832 2.542 -3.406 1.00 0.00 H new ATOM 103 N GLU A 7 6.477 -1.975 -7.508 1.00 0.00 N ATOM 104 CA GLU A 7 5.099 -2.400 -7.564 1.00 0.00 C ATOM 105 C GLU A 7 4.315 -1.740 -6.458 1.00 0.00 C ATOM 106 O GLU A 7 4.437 -2.102 -5.284 1.00 0.00 O ATOM 107 CB GLU A 7 4.942 -3.910 -7.465 1.00 0.00 C ATOM 108 CG GLU A 7 5.588 -4.694 -8.599 1.00 0.00 C ATOM 109 CD GLU A 7 4.764 -4.675 -9.875 1.00 0.00 C ATOM 110 OE1 GLU A 7 3.573 -5.049 -9.822 1.00 0.00 O ATOM 111 OE2 GLU A 7 5.311 -4.288 -10.930 1.00 0.00 O ATOM 0 H GLU A 7 6.807 -1.726 -6.576 1.00 0.00 H new ATOM 0 HA GLU A 7 4.713 -2.097 -8.538 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.371 -4.245 -6.520 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.879 -4.150 -7.436 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.575 -4.280 -8.804 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.735 -5.727 -8.283 1.00 0.00 H new ATOM 118 N LYS A 8 3.516 -0.766 -6.850 1.00 0.00 N ATOM 119 CA LYS A 8 2.688 -0.024 -5.907 1.00 0.00 C ATOM 120 C LYS A 8 1.968 -1.009 -4.974 1.00 0.00 C ATOM 121 O LYS A 8 1.366 -1.978 -5.442 1.00 0.00 O ATOM 122 CB LYS A 8 1.621 0.816 -6.662 1.00 0.00 C ATOM 123 CG LYS A 8 0.946 1.866 -5.786 1.00 0.00 C ATOM 124 CD LYS A 8 -0.111 2.644 -6.556 1.00 0.00 C ATOM 125 CE LYS A 8 -0.499 3.925 -5.832 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.138 5.142 -6.612 1.00 0.00 N ATOM 0 H LYS A 8 3.420 -0.466 -7.820 1.00 0.00 H new ATOM 0 HA LYS A 8 3.331 0.643 -5.332 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.093 1.311 -7.511 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.861 0.147 -7.065 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.486 1.381 -4.925 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.697 2.556 -5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.266 2.886 -7.550 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.995 2.021 -6.694 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.572 3.922 -5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.003 3.957 -4.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.084 5.920 -5.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.692 4.941 -7.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.938 5.416 -7.217 1.00 0.00 H new ATOM 140 N ARG A 9 2.034 -0.770 -3.665 1.00 0.00 N ATOM 141 CA ARG A 9 1.386 -1.660 -2.700 1.00 0.00 C ATOM 142 C ARG A 9 0.437 -0.893 -1.780 1.00 0.00 C ATOM 143 O ARG A 9 0.834 -0.442 -0.705 1.00 0.00 O ATOM 144 CB ARG A 9 2.443 -2.401 -1.873 1.00 0.00 C ATOM 145 CG ARG A 9 2.092 -3.855 -1.597 1.00 0.00 C ATOM 146 CD ARG A 9 3.338 -4.707 -1.405 1.00 0.00 C ATOM 147 NE ARG A 9 4.247 -4.613 -2.500 1.00 0.00 N ATOM 148 CZ ARG A 9 4.185 -5.373 -3.572 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.125 -6.134 -3.838 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.203 -5.345 -4.369 1.00 0.00 N ATOM 0 H ARG A 9 2.524 0.023 -3.251 1.00 0.00 H new ATOM 0 HA ARG A 9 0.794 -2.385 -3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.397 -2.360 -2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.579 -1.882 -0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.468 -3.916 -0.705 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.504 -4.251 -2.425 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.845 -4.400 -0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.044 -5.748 -1.272 1.00 0.00 H new ATOM 0 HE ARG A 9 4.989 -3.915 -2.449 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.328 -6.139 -3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.110 -6.712 -4.679 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.004 -4.752 -4.152 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.205 -5.916 -5.214 1.00 0.00 H new ATOM 164 N CYS A 10 -0.822 -0.756 -2.207 1.00 0.00 N ATOM 165 CA CYS A 10 -1.828 -0.045 -1.412 1.00 0.00 C ATOM 166 C CYS A 10 -2.690 -1.021 -0.620 1.00 0.00 C ATOM 167 O CYS A 10 -3.709 -1.511 -1.111 1.00 0.00 O ATOM 168 CB CYS A 10 -2.711 0.843 -2.299 1.00 0.00 C ATOM 169 SG CYS A 10 -1.874 1.478 -3.788 1.00 0.00 S ATOM 0 H CYS A 10 -1.167 -1.125 -3.093 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.295 0.595 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.589 0.274 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.068 1.687 -1.708 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.041 2.417 -3.450 1.00 0.00 H new ATOM 174 N PHE A 11 -2.274 -1.288 0.617 1.00 0.00 N ATOM 175 CA PHE A 11 -3.010 -2.192 1.489 1.00 0.00 C ATOM 176 C PHE A 11 -3.804 -1.410 2.535 1.00 0.00 C ATOM 177 O PHE A 11 -3.314 -0.426 3.094 1.00 0.00 O ATOM 178 CB PHE A 11 -2.062 -3.175 2.203 1.00 0.00 C ATOM 179 CG PHE A 11 -1.167 -2.525 3.224 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.646 -2.238 4.494 1.00 0.00 C ATOM 181 CD2 PHE A 11 0.145 -2.203 2.917 1.00 0.00 C ATOM 182 CE1 PHE A 11 -0.833 -1.642 5.437 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.963 -1.607 3.859 1.00 0.00 C ATOM 184 CZ PHE A 11 0.473 -1.326 5.120 1.00 0.00 C ATOM 0 H PHE A 11 -1.432 -0.890 1.034 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.698 -2.758 0.861 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.656 -3.946 2.693 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.444 -3.675 1.457 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.667 -2.484 4.748 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.533 -2.420 1.932 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.218 -1.423 6.422 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.985 -1.361 3.609 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.111 -0.860 5.857 1.00 0.00 H new ATOM 194 N TYR A 12 -5.013 -1.876 2.827 1.00 0.00 N ATOM 195 CA TYR A 12 -5.844 -1.249 3.843 1.00 0.00 C ATOM 196 C TYR A 12 -5.505 -1.864 5.189 1.00 0.00 C ATOM 197 O TYR A 12 -5.299 -3.075 5.274 1.00 0.00 O ATOM 198 CB TYR A 12 -7.333 -1.437 3.539 1.00 0.00 C ATOM 199 CG TYR A 12 -7.857 -0.321 2.667 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.373 0.843 3.216 1.00 0.00 C ATOM 201 CD2 TYR A 12 -7.807 -0.414 1.281 1.00 0.00 C ATOM 202 CE1 TYR A 12 -8.815 1.849 2.426 1.00 0.00 C ATOM 203 CE2 TYR A 12 -8.256 0.589 0.478 1.00 0.00 C ATOM 204 CZ TYR A 12 -8.765 1.734 1.050 1.00 0.00 C ATOM 205 OH TYR A 12 -9.219 2.761 0.254 1.00 0.00 O ATOM 0 H TYR A 12 -5.438 -2.685 2.374 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.645 -0.177 3.855 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.487 -2.394 3.041 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.896 -1.468 4.472 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.423 0.948 4.290 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.401 -1.307 0.829 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.210 2.749 2.875 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.214 0.488 -0.596 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.317 3.574 0.793 1.00 0.00 H new ATOM 215 N PHE A 13 -5.449 -1.052 6.235 1.00 0.00 N ATOM 216 CA PHE A 13 -5.146 -1.573 7.566 1.00 0.00 C ATOM 217 C PHE A 13 -6.280 -1.281 8.502 1.00 0.00 C ATOM 218 O PHE A 13 -6.618 -0.120 8.740 1.00 0.00 O ATOM 219 CB PHE A 13 -3.871 -0.976 8.136 1.00 0.00 C ATOM 220 CG PHE A 13 -3.299 -1.806 9.248 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.523 -2.902 8.948 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.527 -1.493 10.585 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.970 -3.669 9.942 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.982 -2.253 11.589 1.00 0.00 C ATOM 225 CZ PHE A 13 -2.192 -3.344 11.272 1.00 0.00 C ATOM 0 H PHE A 13 -5.606 -0.045 6.193 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.004 -2.649 7.465 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.131 -0.879 7.341 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.077 0.029 8.505 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.347 -3.162 7.915 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.141 -0.641 10.835 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.362 -4.525 9.689 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.169 -2.001 12.622 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.750 -3.940 12.057 1.00 0.00 H new ATOM 235 N ASN A 14 -6.854 -2.334 9.052 1.00 0.00 N ATOM 236 CA ASN A 14 -7.929 -2.167 9.973 1.00 0.00 C ATOM 237 C ASN A 14 -7.374 -2.264 11.364 1.00 0.00 C ATOM 238 O ASN A 14 -7.429 -3.324 11.961 1.00 0.00 O ATOM 239 CB ASN A 14 -9.046 -3.201 9.804 1.00 0.00 C ATOM 240 CG ASN A 14 -8.593 -4.606 9.481 1.00 0.00 C ATOM 241 OD1 ASN A 14 -7.421 -4.925 9.574 1.00 0.00 O ATOM 242 ND2 ASN A 14 -9.549 -5.466 9.120 1.00 0.00 N ATOM 0 H ASN A 14 -6.587 -3.301 8.870 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.378 -1.193 9.779 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.632 -3.230 10.723 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.713 -2.862 9.011 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.310 -6.435 8.909 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.518 -5.154 9.055 1.00 0.00 H new ATOM 249 N ARG A 15 -6.810 -1.174 11.864 1.00 0.00 N ATOM 250 CA ARG A 15 -6.210 -1.170 13.188 1.00 0.00 C ATOM 251 C ARG A 15 -7.125 -1.811 14.249 1.00 0.00 C ATOM 252 O ARG A 15 -6.634 -2.218 15.304 1.00 0.00 O ATOM 253 CB ARG A 15 -5.728 0.235 13.566 1.00 0.00 C ATOM 254 CG ARG A 15 -5.747 0.536 15.052 1.00 0.00 C ATOM 255 CD ARG A 15 -4.368 0.358 15.672 1.00 0.00 C ATOM 256 NE ARG A 15 -3.451 1.433 15.289 1.00 0.00 N ATOM 257 CZ ARG A 15 -3.454 2.654 15.834 1.00 0.00 C ATOM 258 NH1 ARG A 15 -4.321 2.966 16.795 1.00 0.00 N ATOM 259 NH2 ARG A 15 -2.583 3.567 15.415 1.00 0.00 N ATOM 0 H ARG A 15 -6.756 -0.282 11.372 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.325 -1.806 13.157 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.711 0.367 13.196 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.351 0.968 13.053 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.091 1.558 15.214 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.459 -0.123 15.549 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.460 0.330 16.758 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.952 -0.601 15.362 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.766 1.238 14.559 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.992 2.271 17.122 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.315 3.900 17.204 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.915 3.335 14.680 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.583 4.499 15.829 1.00 0.00 H new ATOM 273 N ILE A 16 -8.431 -1.996 13.954 1.00 0.00 N ATOM 274 CA ILE A 16 -9.299 -2.667 14.852 1.00 0.00 C ATOM 275 C ILE A 16 -8.852 -4.100 14.962 1.00 0.00 C ATOM 276 O ILE A 16 -8.571 -4.623 16.042 1.00 0.00 O ATOM 277 CB ILE A 16 -10.698 -2.649 14.323 1.00 0.00 C ATOM 278 CG1 ILE A 16 -11.314 -1.267 14.485 1.00 0.00 C ATOM 279 CG2 ILE A 16 -11.449 -3.700 15.068 1.00 0.00 C ATOM 280 CD1 ILE A 16 -10.469 -0.224 15.196 1.00 0.00 C ATOM 0 H ILE A 16 -8.874 -1.677 13.092 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.271 -2.171 15.822 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.728 -2.862 13.254 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -11.562 -0.886 13.494 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -12.252 -1.374 15.029 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -12.481 -3.727 14.717 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.982 -4.670 14.898 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -11.434 -3.472 16.134 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.018 0.716 15.247 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -10.241 -0.567 16.205 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.540 -0.072 14.646 1.00 0.00 H new ATOM 292 N THR A 17 -8.746 -4.694 13.787 1.00 0.00 N ATOM 293 CA THR A 17 -8.285 -6.040 13.632 1.00 0.00 C ATOM 294 C THR A 17 -6.824 -6.011 13.261 1.00 0.00 C ATOM 295 O THR A 17 -6.261 -7.013 12.819 1.00 0.00 O ATOM 296 CB THR A 17 -9.143 -6.752 12.602 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.584 -6.664 11.307 1.00 0.00 O ATOM 298 CG2 THR A 17 -10.541 -6.183 12.600 1.00 0.00 C ATOM 0 H THR A 17 -8.984 -4.238 12.907 1.00 0.00 H new ATOM 0 HA THR A 17 -8.378 -6.599 14.563 1.00 0.00 H new ATOM 0 HB THR A 17 -9.183 -7.805 12.879 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.722 -7.511 10.833 1.00 0.00 H new ATOM 0 HG21 THR A 17 -11.145 -6.703 11.856 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.988 -6.313 13.586 1.00 0.00 H new ATOM 0 HG23 THR A 17 -10.501 -5.121 12.357 1.00 0.00 H new ATOM 306 N GLY A 18 -6.255 -4.801 13.420 1.00 0.00 N ATOM 307 CA GLY A 18 -4.888 -4.502 13.055 1.00 0.00 C ATOM 308 C GLY A 18 -4.394 -5.395 11.952 1.00 0.00 C ATOM 309 O GLY A 18 -3.233 -5.807 11.945 1.00 0.00 O ATOM 0 H GLY A 18 -6.753 -4.002 13.813 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.816 -3.461 12.739 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.246 -4.615 13.929 1.00 0.00 H new ATOM 313 N LYS A 19 -5.297 -5.721 11.023 1.00 0.00 N ATOM 314 CA LYS A 19 -4.944 -6.590 9.924 1.00 0.00 C ATOM 315 C LYS A 19 -4.876 -5.819 8.616 1.00 0.00 C ATOM 316 O LYS A 19 -5.255 -4.650 8.548 1.00 0.00 O ATOM 317 CB LYS A 19 -5.900 -7.775 9.867 1.00 0.00 C ATOM 318 CG LYS A 19 -7.070 -7.550 8.958 1.00 0.00 C ATOM 319 CD LYS A 19 -7.569 -8.845 8.336 1.00 0.00 C ATOM 320 CE LYS A 19 -6.671 -9.302 7.195 1.00 0.00 C ATOM 321 NZ LYS A 19 -7.316 -9.113 5.866 1.00 0.00 N ATOM 0 H LYS A 19 -6.264 -5.395 11.019 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.944 -6.990 10.090 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.354 -8.658 9.533 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.265 -7.987 10.872 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.879 -7.082 9.519 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.786 -6.855 8.168 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.613 -9.622 9.099 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.585 -8.704 7.966 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.734 -8.745 7.226 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.421 -10.354 7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.616 -10.036 5.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.146 -8.494 5.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.637 -8.677 5.210 1.00 0.00 H new ATOM 335 N ARG A 20 -4.330 -6.451 7.593 1.00 0.00 N ATOM 336 CA ARG A 20 -4.170 -5.779 6.317 1.00 0.00 C ATOM 337 C ARG A 20 -4.816 -6.493 5.145 1.00 0.00 C ATOM 338 O ARG A 20 -4.852 -7.722 5.064 1.00 0.00 O ATOM 339 CB ARG A 20 -2.689 -5.547 6.031 1.00 0.00 C ATOM 340 CG ARG A 20 -1.952 -6.770 5.497 1.00 0.00 C ATOM 341 CD ARG A 20 -1.028 -6.403 4.345 1.00 0.00 C ATOM 342 NE ARG A 20 0.288 -5.966 4.813 1.00 0.00 N ATOM 343 CZ ARG A 20 1.310 -6.792 5.061 1.00 0.00 C ATOM 344 NH1 ARG A 20 1.179 -8.106 4.888 1.00 0.00 N ATOM 345 NH2 ARG A 20 2.470 -6.301 5.486 1.00 0.00 N ATOM 0 H ARG A 20 -3.995 -7.414 7.619 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.697 -4.830 6.415 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.594 -4.736 5.309 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.202 -5.216 6.948 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.372 -7.226 6.299 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.674 -7.515 5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.911 -7.264 3.686 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.484 -5.609 3.754 1.00 0.00 H new ATOM 0 HE ARG A 20 0.435 -4.967 4.959 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.292 -8.492 4.563 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.965 -8.727 5.080 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.579 -5.296 5.622 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.251 -6.929 5.676 1.00 0.00 H new ATOM 359 N GLN A 21 -5.303 -5.669 4.227 1.00 0.00 N ATOM 360 CA GLN A 21 -5.939 -6.114 3.010 1.00 0.00 C ATOM 361 C GLN A 21 -5.290 -5.418 1.821 1.00 0.00 C ATOM 362 O GLN A 21 -4.662 -4.378 1.983 1.00 0.00 O ATOM 363 CB GLN A 21 -7.386 -5.688 3.006 1.00 0.00 C ATOM 364 CG GLN A 21 -8.091 -5.771 4.318 1.00 0.00 C ATOM 365 CD GLN A 21 -9.454 -6.400 4.229 1.00 0.00 C ATOM 366 OE1 GLN A 21 -9.722 -7.428 4.851 1.00 0.00 O ATOM 367 NE2 GLN A 21 -10.326 -5.784 3.455 1.00 0.00 N ATOM 0 H GLN A 21 -5.263 -4.654 4.316 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.843 -7.198 2.948 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.441 -4.659 2.650 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.925 -6.304 2.286 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.480 -6.345 5.014 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.189 -4.768 4.733 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.057 -4.934 2.959 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.270 -6.157 3.352 1.00 0.00 H new ATOM 376 N PHE A 22 -5.523 -5.928 0.626 1.00 0.00 N ATOM 377 CA PHE A 22 -5.039 -5.271 -0.587 1.00 0.00 C ATOM 378 C PHE A 22 -6.263 -4.670 -1.290 1.00 0.00 C ATOM 379 O PHE A 22 -6.361 -4.631 -2.518 1.00 0.00 O ATOM 380 CB PHE A 22 -4.345 -6.280 -1.489 1.00 0.00 C ATOM 381 CG PHE A 22 -3.006 -6.712 -0.970 1.00 0.00 C ATOM 382 CD1 PHE A 22 -1.930 -5.842 -0.984 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.822 -7.985 -0.463 1.00 0.00 C ATOM 384 CE1 PHE A 22 -0.703 -6.234 -0.506 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.598 -8.381 0.016 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.540 -7.504 -0.007 1.00 0.00 C ATOM 0 H PHE A 22 -6.042 -6.791 0.463 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.314 -4.493 -0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.984 -7.156 -1.602 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.220 -5.846 -2.481 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.056 -4.843 -1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.651 -8.676 -0.444 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.130 -5.547 -0.522 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.467 -9.378 0.410 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.424 -7.814 0.369 1.00 0.00 H new ATOM 396 N GLU A 23 -7.224 -4.288 -0.449 1.00 0.00 N ATOM 397 CA GLU A 23 -8.518 -3.773 -0.852 1.00 0.00 C ATOM 398 C GLU A 23 -9.061 -2.746 0.078 1.00 0.00 C ATOM 399 O GLU A 23 -8.801 -2.786 1.275 1.00 0.00 O ATOM 400 CB GLU A 23 -9.508 -4.929 -0.788 1.00 0.00 C ATOM 401 CG GLU A 23 -10.721 -4.648 0.107 1.00 0.00 C ATOM 402 CD GLU A 23 -11.636 -5.848 0.268 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.161 -6.900 0.745 1.00 0.00 O ATOM 404 OE2 GLU A 23 -12.830 -5.733 -0.080 1.00 0.00 O ATOM 0 H GLU A 23 -7.112 -4.333 0.564 1.00 0.00 H new ATOM 0 HA GLU A 23 -8.390 -3.330 -1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -9.855 -5.156 -1.796 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.994 -5.817 -0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.373 -4.330 1.090 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.290 -3.819 -0.313 1.00 0.00 H new ATOM 411 N ARG A 24 -9.962 -1.951 -0.484 1.00 0.00 N ATOM 412 CA ARG A 24 -10.726 -1.013 0.275 1.00 0.00 C ATOM 413 C ARG A 24 -11.894 -1.803 0.828 1.00 0.00 C ATOM 414 O ARG A 24 -12.813 -2.198 0.107 1.00 0.00 O ATOM 415 CB ARG A 24 -11.153 0.157 -0.572 1.00 0.00 C ATOM 416 CG ARG A 24 -12.064 1.076 0.173 1.00 0.00 C ATOM 417 CD ARG A 24 -12.825 1.985 -0.768 1.00 0.00 C ATOM 418 NE ARG A 24 -12.653 3.398 -0.441 1.00 0.00 N ATOM 419 CZ ARG A 24 -11.695 4.181 -0.947 1.00 0.00 C ATOM 420 NH1 ARG A 24 -10.813 3.699 -1.819 1.00 0.00 N ATOM 421 NH2 ARG A 24 -11.625 5.457 -0.583 1.00 0.00 N ATOM 0 H ARG A 24 -10.172 -1.951 -1.482 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.149 -0.567 1.085 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.272 0.707 -0.903 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.656 -0.207 -1.468 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.768 0.491 0.765 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.483 1.678 0.872 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.489 1.808 -1.790 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.885 1.734 -0.733 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.309 3.816 0.219 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.863 2.722 -2.108 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.087 4.306 -2.198 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.301 5.836 0.080 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.895 6.058 -0.967 1.00 0.00 H new ATOM 435 N PRO A 25 -11.815 -2.082 2.122 1.00 0.00 N ATOM 436 CA PRO A 25 -12.798 -2.886 2.851 1.00 0.00 C ATOM 437 C PRO A 25 -14.163 -2.275 2.887 1.00 0.00 C ATOM 438 O PRO A 25 -14.330 -1.056 2.801 1.00 0.00 O ATOM 439 CB PRO A 25 -12.234 -2.980 4.236 1.00 0.00 C ATOM 440 CG PRO A 25 -10.809 -2.593 4.121 1.00 0.00 C ATOM 441 CD PRO A 25 -10.726 -1.632 2.988 1.00 0.00 C ATOM 0 HA PRO A 25 -12.944 -3.851 2.365 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.765 -2.317 4.920 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.334 -3.991 4.631 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.455 -2.136 5.045 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.183 -3.466 3.937 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.866 -0.602 3.316 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.760 -1.678 2.485 1.00 0.00 H new ATOM 449 N SER A 26 -15.140 -3.147 3.018 1.00 0.00 N ATOM 450 CA SER A 26 -16.495 -2.738 3.070 1.00 0.00 C ATOM 451 C SER A 26 -16.841 -2.125 4.382 1.00 0.00 C ATOM 452 O SER A 26 -16.376 -2.510 5.456 1.00 0.00 O ATOM 453 CB SER A 26 -17.449 -3.841 2.775 1.00 0.00 C ATOM 454 OG SER A 26 -17.259 -4.369 1.473 1.00 0.00 O ATOM 0 H SER A 26 -15.000 -4.155 3.090 1.00 0.00 H new ATOM 0 HA SER A 26 -16.596 -1.988 2.286 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.324 -4.635 3.511 1.00 0.00 H new ATOM 0 HB3 SER A 26 -18.471 -3.473 2.872 1.00 0.00 H new ATOM 0 HG SER A 26 -17.902 -5.092 1.316 1.00 0.00 H new ATOM 460 N ASP A 27 -17.668 -1.153 4.215 1.00 0.00 N ATOM 461 CA ASP A 27 -18.193 -0.329 5.261 1.00 0.00 C ATOM 462 C ASP A 27 -18.758 -1.138 6.435 1.00 0.00 C ATOM 463 O ASP A 27 -18.570 -0.704 7.591 1.00 0.00 O ATOM 464 CB ASP A 27 -19.226 0.583 4.638 1.00 0.00 C ATOM 465 CG ASP A 27 -20.639 0.376 5.159 1.00 0.00 C ATOM 466 OD1 ASP A 27 -21.003 1.024 6.164 1.00 0.00 O ATOM 467 OD2 ASP A 27 -21.379 -0.434 4.563 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.383 -2.193 6.189 1.00 0.00 O ATOM 0 H ASP A 27 -18.020 -0.892 3.294 1.00 0.00 H new ATOM 0 HA ASP A 27 -17.389 0.258 5.704 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -18.934 1.618 4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -19.223 0.432 3.559 1.00 0.00 H new TER 473 ASP A 27 ATOM 474 N LYS B 1 -17.091 6.536 3.161 1.00 0.00 N ATOM 475 CA LYS B 1 -15.679 6.431 3.627 1.00 0.00 C ATOM 476 C LYS B 1 -15.396 5.065 4.255 1.00 0.00 C ATOM 477 O LYS B 1 -16.315 4.280 4.498 1.00 0.00 O ATOM 478 CB LYS B 1 -15.409 7.552 4.639 1.00 0.00 C ATOM 479 CG LYS B 1 -16.171 7.401 5.948 1.00 0.00 C ATOM 480 CD LYS B 1 -15.254 7.574 7.149 1.00 0.00 C ATOM 481 CE LYS B 1 -16.014 7.467 8.458 1.00 0.00 C ATOM 482 NZ LYS B 1 -17.080 8.502 8.579 1.00 0.00 N ATOM 0 H1 LYS B 1 -17.109 6.630 2.125 1.00 0.00 H new ATOM 0 H2 LYS B 1 -17.613 5.681 3.440 1.00 0.00 H new ATOM 0 H3 LYS B 1 -17.538 7.370 3.592 1.00 0.00 H new ATOM 0 HA LYS B 1 -15.015 6.535 2.769 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -14.341 7.584 4.854 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -15.672 8.508 4.186 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -16.972 8.139 5.991 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -16.641 6.418 5.986 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -14.471 6.816 7.120 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -14.761 8.545 7.093 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -16.462 6.476 8.536 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -15.317 7.568 9.290 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -17.421 8.536 9.561 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -16.694 9.431 8.314 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -17.870 8.263 7.946 1.00 0.00 H new ATOM 498 N LEU B 2 -14.115 4.787 4.506 1.00 0.00 N ATOM 499 CA LEU B 2 -13.688 3.529 5.094 1.00 0.00 C ATOM 500 C LEU B 2 -14.404 3.165 6.386 1.00 0.00 C ATOM 501 O LEU B 2 -14.770 4.023 7.192 1.00 0.00 O ATOM 502 CB LEU B 2 -12.229 3.608 5.436 1.00 0.00 C ATOM 503 CG LEU B 2 -11.249 3.415 4.301 1.00 0.00 C ATOM 504 CD1 LEU B 2 -9.865 3.604 4.847 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.375 2.038 3.695 1.00 0.00 C ATOM 0 H LEU B 2 -13.350 5.431 4.305 1.00 0.00 H new ATOM 0 HA LEU B 2 -13.919 2.772 4.345 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -12.038 4.582 5.887 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -12.018 2.857 6.198 1.00 0.00 H new ATOM 0 HG LEU B 2 -11.460 4.140 3.515 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -9.137 3.470 4.047 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -9.770 4.609 5.259 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -9.680 2.871 5.632 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -10.657 1.931 2.882 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.175 1.285 4.457 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.385 1.902 3.308 1.00 0.00 H new ATOM 517 N PRO B 3 -14.515 1.851 6.615 1.00 0.00 N ATOM 518 CA PRO B 3 -15.078 1.268 7.832 1.00 0.00 C ATOM 519 C PRO B 3 -14.159 1.520 9.001 1.00 0.00 C ATOM 520 O PRO B 3 -12.980 1.830 8.824 1.00 0.00 O ATOM 521 CB PRO B 3 -15.142 -0.223 7.549 1.00 0.00 C ATOM 522 CG PRO B 3 -14.896 -0.330 6.089 1.00 0.00 C ATOM 523 CD PRO B 3 -14.023 0.818 5.721 1.00 0.00 C ATOM 0 HA PRO B 3 -16.051 1.693 8.081 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -14.391 -0.769 8.120 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -16.113 -0.638 7.820 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.414 -1.277 5.845 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -15.834 -0.297 5.534 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -12.968 0.601 5.886 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -14.131 1.097 4.673 1.00 0.00 H new ATOM 531 N PRO B 4 -14.681 1.402 10.206 1.00 0.00 N ATOM 532 CA PRO B 4 -13.933 1.616 11.426 1.00 0.00 C ATOM 533 C PRO B 4 -12.596 0.936 11.467 1.00 0.00 C ATOM 534 O PRO B 4 -12.405 -0.170 10.955 1.00 0.00 O ATOM 535 CB PRO B 4 -14.870 1.089 12.444 1.00 0.00 C ATOM 536 CG PRO B 4 -16.157 1.491 11.898 1.00 0.00 C ATOM 537 CD PRO B 4 -16.067 1.060 10.516 1.00 0.00 C ATOM 0 HA PRO B 4 -13.651 2.660 11.566 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -14.791 0.007 12.552 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -14.690 1.521 13.428 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.985 1.011 12.419 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -16.312 2.567 11.977 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -16.264 -0.006 10.403 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.775 1.584 9.874 1.00 0.00 H new ATOM 545 N GLY B 5 -11.677 1.638 12.095 1.00 0.00 N ATOM 546 CA GLY B 5 -10.332 1.165 12.240 1.00 0.00 C ATOM 547 C GLY B 5 -9.551 1.024 10.931 1.00 0.00 C ATOM 548 O GLY B 5 -8.365 0.704 10.970 1.00 0.00 O ATOM 0 H GLY B 5 -11.849 2.551 12.516 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -9.792 1.847 12.896 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -10.355 0.196 12.738 1.00 0.00 H new ATOM 552 N TRP B 6 -10.189 1.244 9.769 1.00 0.00 N ATOM 553 CA TRP B 6 -9.501 1.101 8.492 1.00 0.00 C ATOM 554 C TRP B 6 -8.816 2.378 8.054 1.00 0.00 C ATOM 555 O TRP B 6 -9.340 3.480 8.231 1.00 0.00 O ATOM 556 CB TRP B 6 -10.482 0.731 7.389 1.00 0.00 C ATOM 557 CG TRP B 6 -10.777 -0.701 7.232 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.996 -1.225 7.257 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.893 -1.760 6.967 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.956 -2.572 7.114 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.663 -2.935 6.912 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.533 -1.848 6.787 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -10.088 -4.173 6.676 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.972 -3.069 6.554 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.731 -4.204 6.502 1.00 0.00 C ATOM 0 H TRP B 6 -11.169 1.518 9.696 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.757 0.319 8.646 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.420 1.255 7.575 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.090 1.105 6.443 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.903 -0.652 7.376 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.757 -3.203 7.152 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.917 -0.962 6.830 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.684 -5.073 6.631 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.904 -3.140 6.407 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -8.247 -5.152 6.319 1.00 0.00 H new ATOM 576 N GLU B 7 -7.670 2.205 7.419 1.00 0.00 N ATOM 577 CA GLU B 7 -6.918 3.317 6.870 1.00 0.00 C ATOM 578 C GLU B 7 -6.146 2.840 5.650 1.00 0.00 C ATOM 579 O GLU B 7 -5.376 1.880 5.729 1.00 0.00 O ATOM 580 CB GLU B 7 -5.964 3.935 7.905 1.00 0.00 C ATOM 581 CG GLU B 7 -6.388 3.731 9.355 1.00 0.00 C ATOM 582 CD GLU B 7 -5.697 4.689 10.306 1.00 0.00 C ATOM 583 OE1 GLU B 7 -6.214 5.810 10.498 1.00 0.00 O ATOM 584 OE2 GLU B 7 -4.641 4.318 10.859 1.00 0.00 O ATOM 0 H GLU B 7 -7.237 1.294 7.270 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.621 4.099 6.583 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -4.971 3.507 7.766 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -5.881 5.004 7.711 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -7.467 3.861 9.436 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -6.167 2.706 9.653 1.00 0.00 H new ATOM 591 N LYS B 8 -6.369 3.501 4.519 1.00 0.00 N ATOM 592 CA LYS B 8 -5.708 3.124 3.282 1.00 0.00 C ATOM 593 C LYS B 8 -4.243 3.572 3.310 1.00 0.00 C ATOM 594 O LYS B 8 -3.950 4.760 3.457 1.00 0.00 O ATOM 595 CB LYS B 8 -6.421 3.760 2.059 1.00 0.00 C ATOM 596 CG LYS B 8 -6.001 3.145 0.726 1.00 0.00 C ATOM 597 CD LYS B 8 -5.195 4.127 -0.109 1.00 0.00 C ATOM 598 CE LYS B 8 -5.227 3.762 -1.585 1.00 0.00 C ATOM 599 NZ LYS B 8 -4.815 4.903 -2.450 1.00 0.00 N ATOM 0 H LYS B 8 -7.001 4.297 4.437 1.00 0.00 H new ATOM 0 HA LYS B 8 -5.755 2.039 3.190 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -7.499 3.650 2.178 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.210 4.829 2.040 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.409 2.248 0.908 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -6.887 2.835 0.172 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -5.592 5.133 0.027 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -4.163 4.142 0.241 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -4.566 2.914 -1.763 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -6.233 3.444 -1.858 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -4.851 4.613 -3.448 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -5.461 5.704 -2.299 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -3.845 5.190 -2.207 1.00 0.00 H new ATOM 613 N ARG B 9 -3.334 2.613 3.160 1.00 0.00 N ATOM 614 CA ARG B 9 -1.897 2.894 3.158 1.00 0.00 C ATOM 615 C ARG B 9 -1.239 2.241 1.947 1.00 0.00 C ATOM 616 O ARG B 9 -1.495 1.072 1.660 1.00 0.00 O ATOM 617 CB ARG B 9 -1.251 2.381 4.449 1.00 0.00 C ATOM 618 CG ARG B 9 -1.047 3.463 5.499 1.00 0.00 C ATOM 619 CD ARG B 9 0.392 3.956 5.520 1.00 0.00 C ATOM 620 NE ARG B 9 1.327 2.909 5.767 1.00 0.00 N ATOM 621 CZ ARG B 9 1.863 2.666 6.944 1.00 0.00 C ATOM 622 NH1 ARG B 9 1.402 3.225 8.061 1.00 0.00 N ATOM 623 NH2 ARG B 9 2.860 1.845 6.971 1.00 0.00 N ATOM 0 H ARG B 9 -3.567 1.628 3.037 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.752 3.973 3.102 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.875 1.592 4.869 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.287 1.932 4.210 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -1.716 4.299 5.296 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.313 3.073 6.481 1.00 0.00 H new ATOM 0 HD2 ARG B 9 0.624 4.428 4.565 1.00 0.00 H new ATOM 0 HD3 ARG B 9 0.499 4.722 6.288 1.00 0.00 H new ATOM 0 HE ARG B 9 1.597 2.313 4.985 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.608 3.865 8.021 1.00 0.00 H new ATOM 0 HH12 ARG B 9 1.842 3.014 8.956 1.00 0.00 H new ATOM 0 HH21 ARG B 9 3.195 1.420 6.106 1.00 0.00 H new ATOM 0 HH22 ARG B 9 3.313 1.621 7.857 1.00 0.00 H new ATOM 637 N CYS B 10 -0.411 2.995 1.220 1.00 0.00 N ATOM 638 CA CYS B 10 0.234 2.447 0.028 1.00 0.00 C ATOM 639 C CYS B 10 1.708 2.810 -0.092 1.00 0.00 C ATOM 640 O CYS B 10 2.061 3.975 -0.285 1.00 0.00 O ATOM 641 CB CYS B 10 -0.505 2.919 -1.230 1.00 0.00 C ATOM 642 SG CYS B 10 0.241 2.362 -2.795 1.00 0.00 S ATOM 0 H CYS B 10 -0.176 3.965 1.430 1.00 0.00 H new ATOM 0 HA CYS B 10 0.181 1.363 0.127 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -1.535 2.564 -1.186 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.543 4.008 -1.227 1.00 0.00 H new ATOM 0 HG CYS B 10 -0.489 1.419 -3.312 1.00 0.00 H new ATOM 647 N PHE B 11 2.558 1.782 -0.041 1.00 0.00 N ATOM 648 CA PHE B 11 3.992 1.961 -0.210 1.00 0.00 C ATOM 649 C PHE B 11 4.443 1.202 -1.458 1.00 0.00 C ATOM 650 O PHE B 11 4.104 0.031 -1.640 1.00 0.00 O ATOM 651 CB PHE B 11 4.800 1.471 1.012 1.00 0.00 C ATOM 652 CG PHE B 11 4.840 -0.022 1.163 1.00 0.00 C ATOM 653 CD1 PHE B 11 5.727 -0.774 0.398 1.00 0.00 C ATOM 654 CD2 PHE B 11 4.007 -0.678 2.066 1.00 0.00 C ATOM 655 CE1 PHE B 11 5.783 -2.156 0.527 1.00 0.00 C ATOM 656 CE2 PHE B 11 4.057 -2.061 2.199 1.00 0.00 C ATOM 657 CZ PHE B 11 4.946 -2.800 1.429 1.00 0.00 C ATOM 0 H PHE B 11 2.272 0.816 0.117 1.00 0.00 H new ATOM 0 HA PHE B 11 4.183 3.029 -0.314 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.821 1.845 0.932 1.00 0.00 H new ATOM 0 HB3 PHE B 11 4.371 1.905 1.915 1.00 0.00 H new ATOM 0 HD1 PHE B 11 6.380 -0.277 -0.304 1.00 0.00 H new ATOM 0 HD2 PHE B 11 3.316 -0.107 2.668 1.00 0.00 H new ATOM 0 HE1 PHE B 11 6.476 -2.728 -0.073 1.00 0.00 H new ATOM 0 HE2 PHE B 11 3.405 -2.560 2.900 1.00 0.00 H new ATOM 0 HZ PHE B 11 4.986 -3.874 1.532 1.00 0.00 H new ATOM 667 N TYR B 12 5.224 1.859 -2.297 1.00 0.00 N ATOM 668 CA TYR B 12 5.751 1.235 -3.496 1.00 0.00 C ATOM 669 C TYR B 12 6.935 0.368 -3.101 1.00 0.00 C ATOM 670 O TYR B 12 7.696 0.744 -2.210 1.00 0.00 O ATOM 671 CB TYR B 12 6.206 2.291 -4.506 1.00 0.00 C ATOM 672 CG TYR B 12 5.122 2.641 -5.504 1.00 0.00 C ATOM 673 CD1 TYR B 12 4.973 1.909 -6.667 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.264 3.725 -5.309 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.032 2.227 -7.607 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.304 4.058 -6.236 1.00 0.00 C ATOM 677 CZ TYR B 12 3.185 3.306 -7.400 1.00 0.00 C ATOM 678 OH TYR B 12 2.233 3.625 -8.343 1.00 0.00 O ATOM 0 H TYR B 12 5.508 2.830 -2.168 1.00 0.00 H new ATOM 0 HA TYR B 12 4.971 0.634 -3.963 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.510 3.192 -3.973 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.083 1.925 -5.040 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.619 1.061 -6.838 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.356 4.316 -4.410 1.00 0.00 H new ATOM 0 HE1 TYR B 12 3.948 1.639 -8.509 1.00 0.00 H new ATOM 0 HE2 TYR B 12 2.647 4.897 -6.061 1.00 0.00 H new ATOM 0 HH TYR B 12 2.288 2.993 -9.090 1.00 0.00 H new ATOM 688 N PHE B 13 7.104 -0.772 -3.753 1.00 0.00 N ATOM 689 CA PHE B 13 8.239 -1.645 -3.449 1.00 0.00 C ATOM 690 C PHE B 13 8.959 -2.019 -4.721 1.00 0.00 C ATOM 691 O PHE B 13 8.409 -2.715 -5.576 1.00 0.00 O ATOM 692 CB PHE B 13 7.811 -2.920 -2.743 1.00 0.00 C ATOM 693 CG PHE B 13 8.953 -3.583 -2.030 1.00 0.00 C ATOM 694 CD1 PHE B 13 9.265 -3.212 -0.734 1.00 0.00 C ATOM 695 CD2 PHE B 13 9.715 -4.581 -2.646 1.00 0.00 C ATOM 696 CE1 PHE B 13 10.300 -3.821 -0.051 1.00 0.00 C ATOM 697 CE2 PHE B 13 10.752 -5.197 -1.975 1.00 0.00 C ATOM 698 CZ PHE B 13 11.046 -4.824 -0.667 1.00 0.00 C ATOM 0 H PHE B 13 6.483 -1.115 -4.486 1.00 0.00 H new ATOM 0 HA PHE B 13 8.898 -1.087 -2.783 1.00 0.00 H new ATOM 0 HB2 PHE B 13 7.022 -2.690 -2.027 1.00 0.00 H new ATOM 0 HB3 PHE B 13 7.388 -3.612 -3.471 1.00 0.00 H new ATOM 0 HD1 PHE B 13 8.691 -2.436 -0.250 1.00 0.00 H new ATOM 0 HD2 PHE B 13 9.489 -4.874 -3.661 1.00 0.00 H new ATOM 0 HE1 PHE B 13 10.531 -3.520 0.960 1.00 0.00 H new ATOM 0 HE2 PHE B 13 11.333 -5.965 -2.463 1.00 0.00 H new ATOM 0 HZ PHE B 13 11.849 -5.310 -0.132 1.00 0.00 H new ATOM 708 N ASN B 14 10.199 -1.581 -4.829 1.00 0.00 N ATOM 709 CA ASN B 14 10.996 -1.896 -5.981 1.00 0.00 C ATOM 710 C ASN B 14 11.839 -3.096 -5.659 1.00 0.00 C ATOM 711 O ASN B 14 12.984 -2.944 -5.270 1.00 0.00 O ATOM 712 CB ASN B 14 11.904 -0.748 -6.428 1.00 0.00 C ATOM 713 CG ASN B 14 12.509 0.052 -5.309 1.00 0.00 C ATOM 714 OD1 ASN B 14 12.172 -0.137 -4.157 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.398 0.976 -5.660 1.00 0.00 N ATOM 0 H ASN B 14 10.669 -1.007 -4.129 1.00 0.00 H new ATOM 0 HA ASN B 14 10.312 -2.090 -6.807 1.00 0.00 H new ATOM 0 HB2 ASN B 14 12.709 -1.157 -7.039 1.00 0.00 H new ATOM 0 HB3 ASN B 14 11.329 -0.077 -7.066 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.830 1.565 -4.948 1.00 0.00 H new ATOM 0 HD22 ASN B 14 13.648 1.096 -6.642 1.00 0.00 H new ATOM 722 N ARG B 15 11.259 -4.279 -5.782 1.00 0.00 N ATOM 723 CA ARG B 15 11.957 -5.512 -5.458 1.00 0.00 C ATOM 724 C ARG B 15 13.378 -5.569 -6.049 1.00 0.00 C ATOM 725 O ARG B 15 14.206 -6.337 -5.553 1.00 0.00 O ATOM 726 CB ARG B 15 11.097 -6.727 -5.831 1.00 0.00 C ATOM 727 CG ARG B 15 11.873 -7.985 -6.185 1.00 0.00 C ATOM 728 CD ARG B 15 11.665 -9.085 -5.148 1.00 0.00 C ATOM 729 NE ARG B 15 12.036 -8.649 -3.800 1.00 0.00 N ATOM 730 CZ ARG B 15 13.289 -8.615 -3.339 1.00 0.00 C ATOM 731 NH1 ARG B 15 14.306 -8.989 -4.112 1.00 0.00 N ATOM 732 NH2 ARG B 15 13.526 -8.202 -2.099 1.00 0.00 N ATOM 0 H ARG B 15 10.301 -4.411 -6.106 1.00 0.00 H new ATOM 0 HA ARG B 15 12.107 -5.537 -4.379 1.00 0.00 H new ATOM 0 HB2 ARG B 15 10.433 -6.952 -4.996 1.00 0.00 H new ATOM 0 HB3 ARG B 15 10.465 -6.459 -6.678 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.558 -8.344 -7.165 1.00 0.00 H new ATOM 0 HG3 ARG B 15 12.935 -7.750 -6.258 1.00 0.00 H new ATOM 0 HD2 ARG B 15 10.620 -9.395 -5.153 1.00 0.00 H new ATOM 0 HD3 ARG B 15 12.258 -9.958 -5.422 1.00 0.00 H new ATOM 0 HE ARG B 15 11.289 -8.352 -3.172 1.00 0.00 H new ATOM 0 HH11 ARG B 15 14.132 -9.305 -5.066 1.00 0.00 H new ATOM 0 HH12 ARG B 15 15.259 -8.959 -3.750 1.00 0.00 H new ATOM 0 HH21 ARG B 15 12.752 -7.912 -1.501 1.00 0.00 H new ATOM 0 HH22 ARG B 15 14.482 -8.175 -1.744 1.00 0.00 H new ATOM 746 N ILE B 16 13.710 -4.717 -7.042 1.00 0.00 N ATOM 747 CA ILE B 16 15.028 -4.679 -7.562 1.00 0.00 C ATOM 748 C ILE B 16 15.962 -4.203 -6.483 1.00 0.00 C ATOM 749 O ILE B 16 16.951 -4.849 -6.134 1.00 0.00 O ATOM 750 CB ILE B 16 15.101 -3.716 -8.705 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.417 -4.286 -9.941 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.549 -3.438 -8.935 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.774 -5.656 -9.800 1.00 0.00 C ATOM 0 H ILE B 16 13.061 -4.061 -7.477 1.00 0.00 H new ATOM 0 HA ILE B 16 15.306 -5.676 -7.904 1.00 0.00 H new ATOM 0 HB ILE B 16 14.574 -2.789 -8.480 1.00 0.00 H new ATOM 0 HG12 ILE B 16 13.648 -3.581 -10.259 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.153 -4.338 -10.743 1.00 0.00 H new ATOM 0 HG21 ILE B 16 16.658 -2.737 -9.763 1.00 0.00 H new ATOM 0 HG22 ILE B 16 16.984 -3.006 -8.034 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.064 -4.368 -9.176 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.323 -5.946 -10.749 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.533 -6.387 -9.521 1.00 0.00 H new ATOM 0 HD13 ILE B 16 13.004 -5.619 -9.029 1.00 0.00 H new ATOM 765 N THR B 17 15.580 -3.062 -5.942 1.00 0.00 N ATOM 766 CA THR B 17 16.287 -2.434 -4.869 1.00 0.00 C ATOM 767 C THR B 17 15.539 -2.683 -3.585 1.00 0.00 C ATOM 768 O THR B 17 15.748 -1.997 -2.583 1.00 0.00 O ATOM 769 CB THR B 17 16.460 -0.960 -5.188 1.00 0.00 C ATOM 770 OG1 THR B 17 15.397 -0.184 -4.672 1.00 0.00 O ATOM 771 CG2 THR B 17 16.569 -0.761 -6.681 1.00 0.00 C ATOM 0 H THR B 17 14.755 -2.546 -6.248 1.00 0.00 H new ATOM 0 HA THR B 17 17.286 -2.852 -4.746 1.00 0.00 H new ATOM 0 HB THR B 17 17.380 -0.624 -4.709 1.00 0.00 H new ATOM 0 HG1 THR B 17 15.678 0.752 -4.605 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.693 0.300 -6.899 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.430 -1.312 -7.060 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.663 -1.127 -7.164 1.00 0.00 H new ATOM 779 N GLY B 18 14.623 -3.666 -3.682 1.00 0.00 N ATOM 780 CA GLY B 18 13.721 -4.030 -2.609 1.00 0.00 C ATOM 781 C GLY B 18 13.403 -2.857 -1.717 1.00 0.00 C ATOM 782 O GLY B 18 13.214 -3.012 -0.510 1.00 0.00 O ATOM 0 H GLY B 18 14.499 -4.227 -4.525 1.00 0.00 H new ATOM 0 HA2 GLY B 18 12.797 -4.426 -3.031 1.00 0.00 H new ATOM 0 HA3 GLY B 18 14.168 -4.827 -2.015 1.00 0.00 H new ATOM 786 N LYS B 19 13.383 -1.667 -2.321 1.00 0.00 N ATOM 787 CA LYS B 19 13.128 -0.456 -1.589 1.00 0.00 C ATOM 788 C LYS B 19 11.657 -0.176 -1.425 1.00 0.00 C ATOM 789 O LYS B 19 10.819 -0.686 -2.164 1.00 0.00 O ATOM 790 CB LYS B 19 13.780 0.701 -2.289 1.00 0.00 C ATOM 791 CG LYS B 19 15.141 0.986 -1.766 1.00 0.00 C ATOM 792 CD LYS B 19 15.636 2.366 -2.172 1.00 0.00 C ATOM 793 CE LYS B 19 15.437 3.381 -1.056 1.00 0.00 C ATOM 794 NZ LYS B 19 16.190 4.642 -1.307 1.00 0.00 N ATOM 0 H LYS B 19 13.543 -1.531 -3.319 1.00 0.00 H new ATOM 0 HA LYS B 19 13.548 -0.588 -0.592 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.841 0.489 -3.356 1.00 0.00 H new ATOM 0 HB3 LYS B 19 13.157 1.588 -2.176 1.00 0.00 H new ATOM 0 HG2 LYS B 19 15.134 0.910 -0.679 1.00 0.00 H new ATOM 0 HG3 LYS B 19 15.835 0.230 -2.134 1.00 0.00 H new ATOM 0 HD2 LYS B 19 16.693 2.312 -2.432 1.00 0.00 H new ATOM 0 HD3 LYS B 19 15.104 2.696 -3.064 1.00 0.00 H new ATOM 0 HE2 LYS B 19 14.375 3.607 -0.956 1.00 0.00 H new ATOM 0 HE3 LYS B 19 15.761 2.948 -0.110 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 16.027 5.306 -0.523 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 17.206 4.432 -1.377 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 15.863 5.070 -2.197 1.00 0.00 H new ATOM 808 N ARG B 20 11.358 0.655 -0.450 1.00 0.00 N ATOM 809 CA ARG B 20 9.991 1.035 -0.191 1.00 0.00 C ATOM 810 C ARG B 20 9.832 2.521 -0.018 1.00 0.00 C ATOM 811 O ARG B 20 10.660 3.197 0.597 1.00 0.00 O ATOM 812 CB ARG B 20 9.442 0.327 1.027 1.00 0.00 C ATOM 813 CG ARG B 20 10.013 0.818 2.353 1.00 0.00 C ATOM 814 CD ARG B 20 11.118 -0.096 2.862 1.00 0.00 C ATOM 815 NE ARG B 20 12.443 0.345 2.425 1.00 0.00 N ATOM 816 CZ ARG B 20 13.079 1.414 2.915 1.00 0.00 C ATOM 817 NH1 ARG B 20 12.522 2.154 3.872 1.00 0.00 N ATOM 818 NH2 ARG B 20 14.278 1.742 2.447 1.00 0.00 N ATOM 0 H ARG B 20 12.044 1.079 0.175 1.00 0.00 H new ATOM 0 HA ARG B 20 9.423 0.731 -1.070 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.359 0.448 1.045 1.00 0.00 H new ATOM 0 HB3 ARG B 20 9.642 -0.740 0.932 1.00 0.00 H new ATOM 0 HG2 ARG B 20 10.404 1.828 2.229 1.00 0.00 H new ATOM 0 HG3 ARG B 20 9.216 0.873 3.094 1.00 0.00 H new ATOM 0 HD2 ARG B 20 11.088 -0.128 3.951 1.00 0.00 H new ATOM 0 HD3 ARG B 20 10.940 -1.111 2.508 1.00 0.00 H new ATOM 0 HE ARG B 20 12.912 -0.198 1.700 1.00 0.00 H new ATOM 0 HH11 ARG B 20 11.602 1.907 4.237 1.00 0.00 H new ATOM 0 HH12 ARG B 20 13.015 2.968 4.239 1.00 0.00 H new ATOM 0 HH21 ARG B 20 14.711 1.179 1.715 1.00 0.00 H new ATOM 0 HH22 ARG B 20 14.765 2.557 2.819 1.00 0.00 H new ATOM 832 N GLN B 21 8.745 3.014 -0.572 1.00 0.00 N ATOM 833 CA GLN B 21 8.419 4.412 -0.503 1.00 0.00 C ATOM 834 C GLN B 21 6.930 4.580 -0.676 1.00 0.00 C ATOM 835 O GLN B 21 6.329 3.871 -1.471 1.00 0.00 O ATOM 836 CB GLN B 21 9.128 5.176 -1.595 1.00 0.00 C ATOM 837 CG GLN B 21 9.906 4.299 -2.534 1.00 0.00 C ATOM 838 CD GLN B 21 10.829 5.068 -3.437 1.00 0.00 C ATOM 839 OE1 GLN B 21 12.051 4.983 -3.313 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.260 5.821 -4.351 1.00 0.00 N ATOM 0 H GLN B 21 8.065 2.451 -1.083 1.00 0.00 H new ATOM 0 HA GLN B 21 8.736 4.800 0.465 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.393 5.744 -2.166 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.806 5.899 -1.140 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.489 3.584 -1.954 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.210 3.723 -3.143 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.243 5.861 -4.418 1.00 0.00 H new ATOM 0 HE22 GLN B 21 10.835 6.365 -4.994 1.00 0.00 H new ATOM 849 N PHE B 22 6.328 5.536 0.003 1.00 0.00 N ATOM 850 CA PHE B 22 4.895 5.774 -0.170 1.00 0.00 C ATOM 851 C PHE B 22 4.679 6.614 -1.440 1.00 0.00 C ATOM 852 O PHE B 22 3.898 7.569 -1.451 1.00 0.00 O ATOM 853 CB PHE B 22 4.341 6.517 1.040 1.00 0.00 C ATOM 854 CG PHE B 22 4.389 5.724 2.320 1.00 0.00 C ATOM 855 CD1 PHE B 22 3.631 4.566 2.472 1.00 0.00 C ATOM 856 CD2 PHE B 22 5.196 6.134 3.379 1.00 0.00 C ATOM 857 CE1 PHE B 22 3.677 3.838 3.645 1.00 0.00 C ATOM 858 CE2 PHE B 22 5.244 5.408 4.553 1.00 0.00 C ATOM 859 CZ PHE B 22 4.484 4.261 4.683 1.00 0.00 C ATOM 0 H PHE B 22 6.791 6.154 0.669 1.00 0.00 H new ATOM 0 HA PHE B 22 4.375 4.821 -0.264 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.904 7.441 1.175 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.308 6.800 0.838 1.00 0.00 H new ATOM 0 HD1 PHE B 22 2.999 4.233 1.662 1.00 0.00 H new ATOM 0 HD2 PHE B 22 5.791 7.030 3.281 1.00 0.00 H new ATOM 0 HE1 PHE B 22 3.084 2.941 3.750 1.00 0.00 H new ATOM 0 HE2 PHE B 22 5.874 5.736 5.367 1.00 0.00 H new ATOM 0 HZ PHE B 22 4.521 3.693 5.601 1.00 0.00 H new ATOM 869 N GLU B 23 5.446 6.282 -2.478 1.00 0.00 N ATOM 870 CA GLU B 23 5.452 7.004 -3.735 1.00 0.00 C ATOM 871 C GLU B 23 5.692 6.139 -4.926 1.00 0.00 C ATOM 872 O GLU B 23 6.389 5.136 -4.844 1.00 0.00 O ATOM 873 CB GLU B 23 6.631 7.970 -3.705 1.00 0.00 C ATOM 874 CG GLU B 23 7.552 7.858 -4.925 1.00 0.00 C ATOM 875 CD GLU B 23 8.785 8.737 -4.828 1.00 0.00 C ATOM 876 OE1 GLU B 23 9.502 8.650 -3.807 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.038 9.510 -5.776 1.00 0.00 O ATOM 0 H GLU B 23 6.088 5.490 -2.462 1.00 0.00 H new ATOM 0 HA GLU B 23 4.472 7.472 -3.828 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.252 8.990 -3.640 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.215 7.789 -2.803 1.00 0.00 H new ATOM 0 HG2 GLU B 23 7.863 6.820 -5.043 1.00 0.00 H new ATOM 0 HG3 GLU B 23 6.992 8.127 -5.821 1.00 0.00 H new ATOM 884 N ARG B 24 5.248 6.672 -6.054 1.00 0.00 N ATOM 885 CA ARG B 24 5.534 6.109 -7.333 1.00 0.00 C ATOM 886 C ARG B 24 6.753 6.899 -7.806 1.00 0.00 C ATOM 887 O ARG B 24 6.674 8.077 -8.157 1.00 0.00 O ATOM 888 CB ARG B 24 4.343 6.214 -8.246 1.00 0.00 C ATOM 889 CG ARG B 24 4.604 5.606 -9.585 1.00 0.00 C ATOM 890 CD ARG B 24 3.537 6.005 -10.577 1.00 0.00 C ATOM 891 NE ARG B 24 4.013 5.942 -11.948 1.00 0.00 N ATOM 892 CZ ARG B 24 4.725 6.906 -12.543 1.00 0.00 C ATOM 893 NH1 ARG B 24 5.050 8.013 -11.878 1.00 0.00 N ATOM 894 NH2 ARG B 24 5.119 6.763 -13.804 1.00 0.00 N ATOM 0 H ARG B 24 4.675 7.515 -6.091 1.00 0.00 H new ATOM 0 HA ARG B 24 5.746 5.040 -7.311 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.489 5.719 -7.784 1.00 0.00 H new ATOM 0 HB3 ARG B 24 4.074 7.263 -8.371 1.00 0.00 H new ATOM 0 HG2 ARG B 24 5.581 5.924 -9.949 1.00 0.00 H new ATOM 0 HG3 ARG B 24 4.635 4.520 -9.496 1.00 0.00 H new ATOM 0 HD2 ARG B 24 2.674 5.349 -10.463 1.00 0.00 H new ATOM 0 HD3 ARG B 24 3.199 7.018 -10.357 1.00 0.00 H new ATOM 0 HE ARG B 24 3.790 5.109 -12.492 1.00 0.00 H new ATOM 0 HH11 ARG B 24 4.756 8.130 -10.908 1.00 0.00 H new ATOM 0 HH12 ARG B 24 5.593 8.744 -12.338 1.00 0.00 H new ATOM 0 HH21 ARG B 24 4.879 5.917 -14.321 1.00 0.00 H new ATOM 0 HH22 ARG B 24 5.662 7.499 -14.255 1.00 0.00 H new ATOM 908 N PRO B 25 7.905 6.242 -7.700 1.00 0.00 N ATOM 909 CA PRO B 25 9.229 6.806 -7.980 1.00 0.00 C ATOM 910 C PRO B 25 9.351 7.528 -9.300 1.00 0.00 C ATOM 911 O PRO B 25 8.743 7.172 -10.311 1.00 0.00 O ATOM 912 CB PRO B 25 10.170 5.640 -7.864 1.00 0.00 C ATOM 913 CG PRO B 25 9.422 4.604 -7.104 1.00 0.00 C ATOM 914 CD PRO B 25 7.974 4.876 -7.233 1.00 0.00 C ATOM 0 HA PRO B 25 9.458 7.603 -7.272 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.462 5.272 -8.847 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.085 5.924 -7.345 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.656 3.611 -7.488 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.717 4.618 -6.055 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.502 4.191 -7.937 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.461 4.756 -6.279 1.00 0.00 H new ATOM 922 N SER B 26 10.161 8.568 -9.229 1.00 0.00 N ATOM 923 CA SER B 26 10.463 9.455 -10.328 1.00 0.00 C ATOM 924 C SER B 26 10.948 8.725 -11.521 1.00 0.00 C ATOM 925 O SER B 26 10.668 9.100 -12.662 1.00 0.00 O ATOM 926 CB SER B 26 11.527 10.403 -9.891 1.00 0.00 C ATOM 927 OG SER B 26 11.130 11.150 -8.753 1.00 0.00 O ATOM 0 H SER B 26 10.644 8.825 -8.368 1.00 0.00 H new ATOM 0 HA SER B 26 9.545 9.975 -10.602 1.00 0.00 H new ATOM 0 HB2 SER B 26 12.437 9.848 -9.663 1.00 0.00 H new ATOM 0 HB3 SER B 26 11.765 11.084 -10.708 1.00 0.00 H new ATOM 0 HG SER B 26 11.852 11.760 -8.494 1.00 0.00 H new ATOM 933 N ASP B 27 11.661 7.678 -11.228 1.00 0.00 N ATOM 934 CA ASP B 27 12.205 6.811 -12.238 1.00 0.00 C ATOM 935 C ASP B 27 13.439 7.409 -12.927 1.00 0.00 C ATOM 936 O ASP B 27 13.449 8.633 -13.185 1.00 0.00 O ATOM 937 CB ASP B 27 11.086 6.525 -13.206 1.00 0.00 C ATOM 938 CG ASP B 27 11.423 6.796 -14.664 1.00 0.00 C ATOM 939 OD1 ASP B 27 12.040 5.917 -15.303 1.00 0.00 O ATOM 940 OD2 ASP B 27 11.069 7.883 -15.166 1.00 0.00 O ATOM 941 OXT ASP B 27 14.385 6.643 -13.202 1.00 0.00 O ATOM 0 H ASP B 27 11.885 7.397 -10.273 1.00 0.00 H new ATOM 0 HA ASP B 27 12.570 5.887 -11.790 1.00 0.00 H new ATOM 0 HB2 ASP B 27 10.793 5.480 -13.103 1.00 0.00 H new ATOM 0 HB3 ASP B 27 10.221 7.128 -12.929 1.00 0.00 H new TER 946 ASP B 27