USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 422 hydrogens (10 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 21 SER OG : rot -82:sc= 0.654 USER MOD Set 1.2: A 22 HIS : no HD1:sc= 0.584 K(o=1.2,f=-0.96) USER MOD Single : A 1 FME CE :methyl 167:sc= -0.951 (180deg=-1.12) USER MOD Single : A 10 SER OG : rot 73:sc= 0.645 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -4.14! C(o=-4.1!,f=-2.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.00114) USER MOD Single : A 31 LYS NZ :NH3+ 158:sc= -0.0609 (180deg=-0.601) USER MOD Single : A 32 SER OG : rot 77:sc= 1.01 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0027 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -6.42! C(o=-6.4!,f=-6.2!) USER MOD Single : A 40 LYS NZ :NH3+ 133:sc= -1.21 (180deg=-2.68!) USER MOD Single : A 45 ASN : amide:sc=-0.00648 K(o=-0.0065,f=-1.1) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -11.665 -4.309 1.687 1.00 0.00 N HETATM 2 CN FME A 1 -11.911 -3.811 2.894 1.00 0.00 C HETATM 3 O1 FME A 1 -11.281 -2.854 3.346 1.00 0.00 O HETATM 4 CA FME A 1 -10.626 -3.740 0.834 1.00 0.00 C HETATM 5 CB FME A 1 -10.721 -4.336 -0.576 1.00 0.00 C HETATM 6 CG FME A 1 -9.516 -3.900 -1.411 1.00 0.00 C HETATM 7 SD FME A 1 -9.694 -4.549 -3.090 1.00 0.00 S HETATM 8 CE FME A 1 -8.292 -3.669 -3.817 1.00 0.00 C HETATM 9 C FME A 1 -10.758 -2.221 0.764 1.00 0.00 C HETATM 10 O FME A 1 -9.764 -1.509 0.636 1.00 0.00 O HETATM 0 HG3 FME A 1 -9.448 -2.812 -1.433 1.00 0.00 H new HETATM 0 HG2 FME A 1 -8.594 -4.268 -0.961 1.00 0.00 H new HETATM 0 HE3 FME A 1 -8.066 -4.091 -4.796 1.00 0.00 H new HETATM 0 HE2 FME A 1 -8.542 -2.613 -3.925 1.00 0.00 H new HETATM 0 HE1 FME A 1 -7.422 -3.771 -3.168 1.00 0.00 H new HETATM 0 HCN FME A 1 -12.694 -4.263 3.503 1.00 0.00 H new HETATM 0 HB3 FME A 1 -10.759 -5.424 -0.518 1.00 0.00 H new HETATM 0 HB2 FME A 1 -11.644 -4.010 -1.056 1.00 0.00 H new HETATM 0 HA FME A 1 -9.655 -3.985 1.264 1.00 0.00 H new HETATM 0 H FME A 1 -12.211 -5.102 1.351 1.00 0.00 H new ATOM 21 N ALA A 2 -11.986 -1.729 0.846 1.00 0.00 N ATOM 22 CA ALA A 2 -12.220 -0.291 0.784 1.00 0.00 C ATOM 23 C ALA A 2 -11.533 0.424 1.950 1.00 0.00 C ATOM 24 O ALA A 2 -10.933 1.484 1.780 1.00 0.00 O ATOM 25 CB ALA A 2 -13.723 -0.010 0.812 1.00 0.00 C ATOM 0 H ALA A 2 -12.827 -2.295 0.954 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.798 0.088 -0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.893 1.066 0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.199 -0.490 -0.043 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.150 -0.405 1.734 1.00 0.00 H new ATOM 31 N GLY A 3 -11.619 -0.168 3.135 1.00 0.00 N ATOM 32 CA GLY A 3 -10.996 0.421 4.318 1.00 0.00 C ATOM 33 C GLY A 3 -9.488 0.527 4.133 1.00 0.00 C ATOM 34 O GLY A 3 -8.878 1.526 4.499 1.00 0.00 O ATOM 0 H GLY A 3 -12.109 -1.047 3.304 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.416 1.410 4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.218 -0.188 5.194 1.00 0.00 H new ATOM 38 N LEU A 4 -8.906 -0.517 3.563 1.00 0.00 N ATOM 39 CA LEU A 4 -7.468 -0.570 3.329 1.00 0.00 C ATOM 40 C LEU A 4 -7.040 0.577 2.415 1.00 0.00 C ATOM 41 O LEU A 4 -6.045 1.263 2.681 1.00 0.00 O ATOM 42 CB LEU A 4 -7.163 -1.937 2.680 1.00 0.00 C ATOM 43 CG LEU A 4 -5.655 -2.236 2.490 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.190 -1.785 1.101 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.790 -1.568 3.563 1.00 0.00 C ATOM 0 H LEU A 4 -9.411 -1.346 3.251 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.915 -0.463 4.262 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.602 -2.723 3.295 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.654 -1.981 1.708 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.532 -3.315 2.587 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.128 -2.002 0.984 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.756 -2.318 0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.355 -0.713 0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.741 -1.808 3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.927 -0.488 3.521 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.085 -1.933 4.547 1.00 0.00 H new ATOM 57 N LEU A 5 -7.805 0.777 1.344 1.00 0.00 N ATOM 58 CA LEU A 5 -7.508 1.839 0.395 1.00 0.00 C ATOM 59 C LEU A 5 -7.619 3.204 1.069 1.00 0.00 C ATOM 60 O LEU A 5 -6.773 4.078 0.872 1.00 0.00 O ATOM 61 CB LEU A 5 -8.490 1.765 -0.777 1.00 0.00 C ATOM 62 CG LEU A 5 -8.223 0.498 -1.607 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.310 0.360 -2.680 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.837 0.589 -2.272 1.00 0.00 C ATOM 0 H LEU A 5 -8.629 0.220 1.115 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.489 1.710 0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.514 1.756 -0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.387 2.650 -1.405 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.242 -0.375 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.126 -0.537 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.286 0.285 -2.201 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.292 1.234 -3.331 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.655 -0.312 -2.858 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.804 1.460 -2.926 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.070 0.683 -1.503 1.00 0.00 H new ATOM 76 N ARG A 6 -8.667 3.377 1.865 1.00 0.00 N ATOM 77 CA ARG A 6 -8.881 4.640 2.566 1.00 0.00 C ATOM 78 C ARG A 6 -7.710 4.938 3.493 1.00 0.00 C ATOM 79 O ARG A 6 -7.236 6.066 3.556 1.00 0.00 O ATOM 80 CB ARG A 6 -10.173 4.572 3.395 1.00 0.00 C ATOM 81 CG ARG A 6 -10.472 5.943 4.056 1.00 0.00 C ATOM 82 CD ARG A 6 -10.061 5.932 5.534 1.00 0.00 C ATOM 83 NE ARG A 6 -10.875 4.977 6.282 1.00 0.00 N ATOM 84 CZ ARG A 6 -10.585 4.678 7.540 1.00 0.00 C ATOM 85 NH1 ARG A 6 -11.318 3.820 8.200 1.00 0.00 N ATOM 86 NH2 ARG A 6 -9.562 5.247 8.115 1.00 0.00 N ATOM 0 H ARG A 6 -9.377 2.666 2.041 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.964 5.433 1.823 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.007 4.281 2.756 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.078 3.805 4.164 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.934 6.731 3.529 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.535 6.170 3.970 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.007 5.669 5.623 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.178 6.929 5.958 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.676 4.535 5.831 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.117 3.377 7.747 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.091 3.593 9.168 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.993 5.916 7.597 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.331 5.023 9.083 1.00 0.00 H new ATOM 100 N PHE A 7 -7.265 3.929 4.222 1.00 0.00 N ATOM 101 CA PHE A 7 -6.159 4.106 5.149 1.00 0.00 C ATOM 102 C PHE A 7 -4.908 4.559 4.405 1.00 0.00 C ATOM 103 O PHE A 7 -4.199 5.471 4.843 1.00 0.00 O ATOM 104 CB PHE A 7 -5.873 2.777 5.854 1.00 0.00 C ATOM 105 CG PHE A 7 -4.788 2.951 6.896 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.480 2.532 6.614 1.00 0.00 C ATOM 107 CD2 PHE A 7 -5.088 3.508 8.146 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.476 2.670 7.580 1.00 0.00 C ATOM 109 CE2 PHE A 7 -4.081 3.647 9.110 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.776 3.226 8.827 1.00 0.00 C ATOM 0 H PHE A 7 -7.649 2.985 4.191 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.430 4.867 5.880 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.783 2.406 6.326 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.566 2.029 5.123 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.247 2.102 5.651 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.095 3.830 8.366 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.469 2.347 7.362 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.312 4.079 10.072 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.001 3.331 9.572 1.00 0.00 H new ATOM 120 N LEU A 8 -4.623 3.913 3.283 1.00 0.00 N ATOM 121 CA LEU A 8 -3.434 4.274 2.534 1.00 0.00 C ATOM 122 C LEU A 8 -3.535 5.712 2.049 1.00 0.00 C ATOM 123 O LEU A 8 -2.564 6.462 2.097 1.00 0.00 O ATOM 124 CB LEU A 8 -3.246 3.334 1.342 1.00 0.00 C ATOM 125 CG LEU A 8 -2.654 1.995 1.805 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.997 0.924 0.768 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.124 2.098 1.935 1.00 0.00 C ATOM 0 H LEU A 8 -5.181 3.159 2.883 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.570 4.181 3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.204 3.165 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.587 3.796 0.607 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.072 1.735 2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.583 -0.034 1.083 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.080 0.839 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.573 1.203 -0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.721 1.140 2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.694 2.360 0.968 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.872 2.867 2.665 1.00 0.00 H new ATOM 139 N LEU A 9 -4.712 6.088 1.570 1.00 0.00 N ATOM 140 CA LEU A 9 -4.928 7.441 1.067 1.00 0.00 C ATOM 141 C LEU A 9 -4.748 8.464 2.195 1.00 0.00 C ATOM 142 O LEU A 9 -4.124 9.507 2.000 1.00 0.00 O ATOM 143 CB LEU A 9 -6.339 7.546 0.483 1.00 0.00 C ATOM 144 CG LEU A 9 -6.385 8.616 -0.614 1.00 0.00 C ATOM 145 CD1 LEU A 9 -7.777 8.613 -1.245 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.091 10.001 -0.027 1.00 0.00 C ATOM 0 H LEU A 9 -5.530 5.480 1.518 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.196 7.654 0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.642 6.583 0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.049 7.794 1.272 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.629 8.392 -1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.823 9.370 -2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.979 7.633 -1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.523 8.834 -0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.128 10.748 -0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.836 10.240 0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.099 10.001 0.426 1.00 0.00 H new ATOM 158 N SER A 10 -5.303 8.160 3.374 1.00 0.00 N ATOM 159 CA SER A 10 -5.199 9.070 4.519 1.00 0.00 C ATOM 160 C SER A 10 -3.745 9.277 4.923 1.00 0.00 C ATOM 161 O SER A 10 -3.345 10.388 5.271 1.00 0.00 O ATOM 162 CB SER A 10 -5.978 8.519 5.708 1.00 0.00 C ATOM 163 OG SER A 10 -7.342 8.375 5.345 1.00 0.00 O ATOM 0 H SER A 10 -5.822 7.302 3.559 1.00 0.00 H new ATOM 0 HA SER A 10 -5.621 10.029 4.219 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.567 7.557 6.013 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.885 9.190 6.562 1.00 0.00 H new ATOM 0 HG SER A 10 -7.439 7.617 4.731 1.00 0.00 H new ATOM 169 N LYS A 11 -2.956 8.209 4.887 1.00 0.00 N ATOM 170 CA LYS A 11 -1.550 8.324 5.255 1.00 0.00 C ATOM 171 C LYS A 11 -0.774 9.089 4.178 1.00 0.00 C ATOM 172 O LYS A 11 0.051 9.945 4.494 1.00 0.00 O ATOM 173 CB LYS A 11 -0.931 6.933 5.454 1.00 0.00 C ATOM 174 CG LYS A 11 -1.549 6.230 6.674 1.00 0.00 C ATOM 175 CD LYS A 11 -1.117 6.932 7.970 1.00 0.00 C ATOM 176 CE LYS A 11 -1.273 5.972 9.150 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.820 6.645 10.402 1.00 0.00 N ATOM 0 H LYS A 11 -3.257 7.274 4.613 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.488 8.876 6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.090 6.328 4.561 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.147 7.025 5.589 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.636 6.237 6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.237 5.186 6.697 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.081 7.260 7.890 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.722 7.824 8.131 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.314 5.664 9.246 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.688 5.069 8.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.926 5.992 11.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.179 6.918 10.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.397 7.494 10.568 1.00 0.00 H new ATOM 191 N GLY A 12 -1.043 8.790 2.909 1.00 0.00 N ATOM 192 CA GLY A 12 -0.352 9.477 1.815 1.00 0.00 C ATOM 193 C GLY A 12 -1.039 9.232 0.474 1.00 0.00 C ATOM 194 O GLY A 12 -1.839 8.308 0.333 1.00 0.00 O ATOM 0 H GLY A 12 -1.722 8.089 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.322 10.547 2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.681 9.133 1.763 1.00 0.00 H new ATOM 198 N ARG A 13 -0.715 10.068 -0.508 1.00 0.00 N ATOM 199 CA ARG A 13 -1.305 9.935 -1.836 1.00 0.00 C ATOM 200 C ARG A 13 -0.475 8.990 -2.697 1.00 0.00 C ATOM 201 O ARG A 13 -1.005 8.287 -3.560 1.00 0.00 O ATOM 202 CB ARG A 13 -1.391 11.302 -2.511 1.00 0.00 C ATOM 203 CG ARG A 13 -2.104 11.161 -3.857 1.00 0.00 C ATOM 204 CD ARG A 13 -2.188 12.529 -4.539 1.00 0.00 C ATOM 205 NE ARG A 13 -2.996 12.446 -5.752 1.00 0.00 N ATOM 206 CZ ARG A 13 -2.453 12.121 -6.920 1.00 0.00 C ATOM 207 NH1 ARG A 13 -3.203 12.063 -7.989 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.178 11.849 -6.996 1.00 0.00 N ATOM 0 H ARG A 13 -0.053 10.838 -0.411 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.308 9.523 -1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.931 12.002 -1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.391 11.711 -2.658 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.566 10.459 -4.493 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.105 10.755 -3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.623 13.257 -3.854 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.186 12.881 -4.785 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.996 12.641 -5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.200 12.267 -7.924 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.791 11.814 -8.888 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.598 11.886 -6.158 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.762 11.600 -7.893 1.00 0.00 H new ATOM 222 N ALA A 14 0.829 8.978 -2.461 1.00 0.00 N ATOM 223 CA ALA A 14 1.717 8.111 -3.216 1.00 0.00 C ATOM 224 C ALA A 14 1.335 6.656 -2.983 1.00 0.00 C ATOM 225 O ALA A 14 1.321 5.849 -3.908 1.00 0.00 O ATOM 226 CB ALA A 14 3.161 8.333 -2.766 1.00 0.00 C ATOM 0 H ALA A 14 1.291 9.555 -1.758 1.00 0.00 H new ATOM 0 HA ALA A 14 1.627 8.345 -4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.824 7.681 -3.335 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.440 9.373 -2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.250 8.104 -1.704 1.00 0.00 H new ATOM 232 N LEU A 15 1.026 6.326 -1.737 1.00 0.00 N ATOM 233 CA LEU A 15 0.652 4.967 -1.398 1.00 0.00 C ATOM 234 C LEU A 15 -0.606 4.558 -2.167 1.00 0.00 C ATOM 235 O LEU A 15 -0.695 3.441 -2.683 1.00 0.00 O ATOM 236 CB LEU A 15 0.373 4.895 0.103 1.00 0.00 C ATOM 237 CG LEU A 15 1.539 5.512 0.877 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.164 5.632 2.359 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.778 4.628 0.714 1.00 0.00 C ATOM 0 H LEU A 15 1.028 6.977 -0.952 1.00 0.00 H new ATOM 0 HA LEU A 15 1.463 4.290 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.551 5.424 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.231 3.858 0.407 1.00 0.00 H new ATOM 0 HG LEU A 15 1.757 6.506 0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.995 6.072 2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.284 6.267 2.461 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.946 4.642 2.760 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.611 5.065 1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.568 3.632 1.103 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.038 4.557 -0.342 1.00 0.00 H new ATOM 251 N TYR A 16 -1.570 5.477 -2.236 1.00 0.00 N ATOM 252 CA TYR A 16 -2.829 5.232 -2.937 1.00 0.00 C ATOM 253 C TYR A 16 -2.562 4.958 -4.415 1.00 0.00 C ATOM 254 O TYR A 16 -3.109 4.019 -4.997 1.00 0.00 O ATOM 255 CB TYR A 16 -3.754 6.447 -2.766 1.00 0.00 C ATOM 256 CG TYR A 16 -5.039 6.232 -3.515 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.352 7.041 -4.610 1.00 0.00 C ATOM 258 CD2 TYR A 16 -5.923 5.231 -3.104 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.551 6.852 -5.296 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.125 5.037 -3.792 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.441 5.850 -4.891 1.00 0.00 C ATOM 262 OH TYR A 16 -8.627 5.670 -5.574 1.00 0.00 O ATOM 0 H TYR A 16 -1.501 6.402 -1.812 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.318 4.355 -2.512 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.964 6.607 -1.708 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.257 7.345 -3.132 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.665 7.813 -4.925 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.678 4.608 -2.256 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.794 7.479 -6.141 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.809 4.263 -3.478 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.130 4.934 -5.167 1.00 0.00 H new ATOM 272 N ASN A 17 -1.706 5.776 -5.015 1.00 0.00 N ATOM 273 CA ASN A 17 -1.360 5.602 -6.424 1.00 0.00 C ATOM 274 C ASN A 17 -0.693 4.248 -6.646 1.00 0.00 C ATOM 275 O ASN A 17 -1.005 3.547 -7.608 1.00 0.00 O ATOM 276 CB ASN A 17 -0.417 6.719 -6.868 1.00 0.00 C ATOM 277 CG ASN A 17 -1.211 7.999 -7.091 1.00 0.00 C ATOM 278 OD1 ASN A 17 -2.435 7.950 -7.226 1.00 0.00 O ATOM 279 ND2 ASN A 17 -0.593 9.144 -7.139 1.00 0.00 N ATOM 0 H ASN A 17 -1.242 6.559 -4.555 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.275 5.644 -7.015 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.351 6.882 -6.112 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.096 6.432 -7.786 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.122 10.003 -7.289 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.420 9.182 -7.027 1.00 0.00 H new ATOM 286 N TRP A 18 0.223 3.888 -5.749 1.00 0.00 N ATOM 287 CA TRP A 18 0.928 2.613 -5.849 1.00 0.00 C ATOM 288 C TRP A 18 -0.061 1.444 -5.836 1.00 0.00 C ATOM 289 O TRP A 18 0.050 0.514 -6.635 1.00 0.00 O ATOM 290 CB TRP A 18 1.896 2.467 -4.664 1.00 0.00 C ATOM 291 CG TRP A 18 2.417 1.067 -4.608 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.885 0.072 -3.862 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.552 0.495 -5.312 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.623 -1.080 -4.067 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.662 -0.869 -4.954 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.486 1.026 -6.219 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.665 -1.682 -5.482 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.497 0.211 -6.752 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.586 -1.139 -6.385 1.00 0.00 C ATOM 0 H TRP A 18 0.493 4.459 -4.948 1.00 0.00 H new ATOM 0 HA TRP A 18 1.481 2.597 -6.788 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.723 3.169 -4.769 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.386 2.713 -3.733 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.026 0.162 -3.214 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.425 -1.975 -3.619 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.425 2.065 -6.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.730 -2.722 -5.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 6.210 0.626 -7.449 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.366 -1.761 -6.799 1.00 0.00 H new ATOM 310 N ALA A 19 -1.009 1.491 -4.906 1.00 0.00 N ATOM 311 CA ALA A 19 -1.998 0.427 -4.778 1.00 0.00 C ATOM 312 C ALA A 19 -2.828 0.313 -6.047 1.00 0.00 C ATOM 313 O ALA A 19 -3.091 -0.786 -6.534 1.00 0.00 O ATOM 314 CB ALA A 19 -2.919 0.717 -3.588 1.00 0.00 C ATOM 0 H ALA A 19 -1.113 2.250 -4.233 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.475 -0.515 -4.615 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.656 -0.080 -3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.327 0.771 -2.674 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.430 1.667 -3.746 1.00 0.00 H new ATOM 320 N LYS A 20 -3.228 1.457 -6.582 1.00 0.00 N ATOM 321 CA LYS A 20 -4.024 1.481 -7.798 1.00 0.00 C ATOM 322 C LYS A 20 -3.246 0.874 -8.963 1.00 0.00 C ATOM 323 O LYS A 20 -3.782 0.080 -9.737 1.00 0.00 O ATOM 324 CB LYS A 20 -4.409 2.924 -8.132 1.00 0.00 C ATOM 325 CG LYS A 20 -5.344 2.925 -9.337 1.00 0.00 C ATOM 326 CD LYS A 20 -5.784 4.354 -9.645 1.00 0.00 C ATOM 327 CE LYS A 20 -6.730 4.335 -10.843 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.155 5.726 -11.164 1.00 0.00 N ATOM 0 H LYS A 20 -3.015 2.376 -6.195 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.925 0.889 -7.636 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.898 3.390 -7.277 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.516 3.511 -8.348 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.839 2.495 -10.202 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.215 2.302 -9.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.282 4.790 -8.779 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.916 4.977 -9.860 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.234 3.887 -11.704 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.602 3.719 -10.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.799 5.712 -11.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.644 6.138 -10.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.319 6.300 -11.393 1.00 0.00 H new ATOM 342 N SER A 21 -1.982 1.263 -9.081 1.00 0.00 N ATOM 343 CA SER A 21 -1.124 0.775 -10.154 1.00 0.00 C ATOM 344 C SER A 21 -0.933 -0.737 -10.084 1.00 0.00 C ATOM 345 O SER A 21 -0.965 -1.420 -11.106 1.00 0.00 O ATOM 346 CB SER A 21 0.234 1.461 -10.068 1.00 0.00 C ATOM 347 OG SER A 21 1.049 1.013 -11.141 1.00 0.00 O ATOM 0 H SER A 21 -1.527 1.917 -8.444 1.00 0.00 H new ATOM 0 HA SER A 21 -1.608 1.008 -11.102 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.112 2.543 -10.115 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.710 1.234 -9.114 1.00 0.00 H new ATOM 0 HG SER A 21 1.453 0.151 -10.907 1.00 0.00 H new ATOM 353 N HIS A 22 -0.717 -1.260 -8.881 1.00 0.00 N ATOM 354 CA HIS A 22 -0.510 -2.700 -8.711 1.00 0.00 C ATOM 355 C HIS A 22 -1.322 -3.233 -7.534 1.00 0.00 C ATOM 356 O HIS A 22 -0.834 -3.288 -6.404 1.00 0.00 O ATOM 357 CB HIS A 22 0.976 -2.985 -8.478 1.00 0.00 C ATOM 358 CG HIS A 22 1.735 -2.820 -9.766 1.00 0.00 C ATOM 359 ND1 HIS A 22 2.154 -1.580 -10.228 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.167 -3.731 -10.694 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.805 -1.779 -11.388 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.842 -3.072 -11.719 1.00 0.00 N ATOM 0 H HIS A 22 -0.680 -0.719 -8.017 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.844 -3.203 -9.618 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.372 -2.306 -7.723 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.106 -3.998 -8.096 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.008 -4.798 -10.639 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.244 -0.989 -11.980 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.272 -3.488 -12.545 1.00 0.00 H new ATOM 371 N VAL A 23 -2.562 -3.633 -7.810 1.00 0.00 N ATOM 372 CA VAL A 23 -3.436 -4.172 -6.772 1.00 0.00 C ATOM 373 C VAL A 23 -2.942 -5.541 -6.304 1.00 0.00 C ATOM 374 O VAL A 23 -3.194 -5.957 -5.174 1.00 0.00 O ATOM 375 CB VAL A 23 -4.870 -4.287 -7.301 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.393 -2.895 -7.668 1.00 0.00 C ATOM 377 CG2 VAL A 23 -4.895 -5.182 -8.545 1.00 0.00 C ATOM 0 H VAL A 23 -2.982 -3.594 -8.739 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.420 -3.490 -5.922 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.502 -4.725 -6.528 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.413 -2.977 -8.044 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.383 -2.258 -6.784 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.756 -2.458 -8.438 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.917 -5.260 -8.917 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.260 -4.749 -9.318 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.526 -6.175 -8.287 1.00 0.00 H new ATOM 387 N GLY A 24 -2.247 -6.246 -7.184 1.00 0.00 N ATOM 388 CA GLY A 24 -1.734 -7.569 -6.855 1.00 0.00 C ATOM 389 C GLY A 24 -0.765 -7.516 -5.681 1.00 0.00 C ATOM 390 O GLY A 24 -0.837 -8.337 -4.787 1.00 0.00 O ATOM 0 H GLY A 24 -2.026 -5.927 -8.127 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.564 -8.233 -6.613 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.231 -7.992 -7.725 1.00 0.00 H new ATOM 394 N LYS A 25 0.136 -6.557 -5.686 1.00 0.00 N ATOM 395 CA LYS A 25 1.109 -6.451 -4.607 1.00 0.00 C ATOM 396 C LYS A 25 0.414 -6.194 -3.250 1.00 0.00 C ATOM 397 O LYS A 25 0.830 -6.741 -2.210 1.00 0.00 O ATOM 398 CB LYS A 25 2.106 -5.342 -4.947 1.00 0.00 C ATOM 399 CG LYS A 25 2.870 -5.701 -6.223 1.00 0.00 C ATOM 400 CD LYS A 25 3.815 -6.886 -5.959 1.00 0.00 C ATOM 401 CE LYS A 25 4.946 -6.861 -6.983 1.00 0.00 C ATOM 402 NZ LYS A 25 6.003 -5.905 -6.537 1.00 0.00 N ATOM 0 H LYS A 25 0.220 -5.846 -6.412 1.00 0.00 H new ATOM 0 HA LYS A 25 1.646 -7.395 -4.509 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.580 -4.397 -5.082 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.804 -5.203 -4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.168 -5.956 -7.017 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.442 -4.840 -6.568 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.221 -6.825 -4.949 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.267 -7.826 -6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.369 -7.859 -7.098 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.561 -6.564 -7.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.618 -5.668 -7.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.557 -5.038 -6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.571 -6.342 -5.784 1.00 0.00 H new ATOM 416 N VAL A 26 -0.643 -5.392 -3.273 1.00 0.00 N ATOM 417 CA VAL A 26 -1.394 -5.100 -2.054 1.00 0.00 C ATOM 418 C VAL A 26 -2.082 -6.377 -1.573 1.00 0.00 C ATOM 419 O VAL A 26 -2.071 -6.707 -0.383 1.00 0.00 O ATOM 420 CB VAL A 26 -2.447 -4.022 -2.335 1.00 0.00 C ATOM 421 CG1 VAL A 26 -3.372 -3.867 -1.124 1.00 0.00 C ATOM 422 CG2 VAL A 26 -1.749 -2.687 -2.626 1.00 0.00 C ATOM 0 H VAL A 26 -0.999 -4.935 -4.113 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.712 -4.737 -1.285 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.040 -4.318 -3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.117 -3.099 -1.331 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.873 -4.815 -0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.785 -3.577 -0.253 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.498 -1.921 -2.826 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.151 -2.394 -1.763 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.102 -2.797 -3.496 1.00 0.00 H new ATOM 432 N TRP A 27 -2.677 -7.087 -2.522 1.00 0.00 N ATOM 433 CA TRP A 27 -3.355 -8.337 -2.212 1.00 0.00 C ATOM 434 C TRP A 27 -2.368 -9.303 -1.565 1.00 0.00 C ATOM 435 O TRP A 27 -2.710 -9.974 -0.597 1.00 0.00 O ATOM 436 CB TRP A 27 -3.914 -8.966 -3.482 1.00 0.00 C ATOM 437 CG TRP A 27 -5.134 -8.223 -3.930 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.500 -6.990 -3.510 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.157 -8.652 -4.874 1.00 0.00 C ATOM 440 NE1 TRP A 27 -6.678 -6.636 -4.139 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.123 -7.626 -4.992 1.00 0.00 C ATOM 442 CE3 TRP A 27 -6.337 -9.820 -5.635 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -8.227 -7.751 -5.832 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -7.449 -9.950 -6.485 1.00 0.00 C ATOM 445 CH2 TRP A 27 -8.391 -8.917 -6.582 1.00 0.00 C ATOM 0 H TRP A 27 -2.704 -6.821 -3.506 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.177 -8.131 -1.526 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.159 -8.949 -4.268 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.162 -10.012 -3.301 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.960 -6.382 -2.799 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.161 -5.750 -3.991 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.617 -10.622 -5.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -8.950 -6.952 -5.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.578 -10.851 -7.066 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -9.243 -9.023 -7.237 1.00 0.00 H new ATOM 456 N GLU A 28 -1.171 -9.372 -2.154 1.00 0.00 N ATOM 457 CA GLU A 28 -0.097 -10.242 -1.696 1.00 0.00 C ATOM 458 C GLU A 28 0.177 -10.039 -0.209 1.00 0.00 C ATOM 459 O GLU A 28 0.206 -10.999 0.562 1.00 0.00 O ATOM 460 CB GLU A 28 1.172 -9.917 -2.521 1.00 0.00 C ATOM 461 CG GLU A 28 2.389 -10.711 -2.041 1.00 0.00 C ATOM 462 CD GLU A 28 2.209 -12.187 -2.366 1.00 0.00 C ATOM 463 OE1 GLU A 28 3.009 -12.981 -1.900 1.00 0.00 O ATOM 464 OE2 GLU A 28 1.277 -12.502 -3.086 1.00 0.00 O ATOM 0 H GLU A 28 -0.923 -8.816 -2.972 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.387 -11.283 -1.837 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.987 -10.138 -3.572 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.385 -8.850 -2.452 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.292 -10.332 -2.519 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.518 -10.580 -0.967 1.00 0.00 H new ATOM 471 N TRP A 29 0.372 -8.802 0.237 1.00 0.00 N ATOM 472 CA TRP A 29 0.652 -8.627 1.674 1.00 0.00 C ATOM 473 C TRP A 29 -0.590 -8.815 2.530 1.00 0.00 C ATOM 474 O TRP A 29 -0.499 -9.314 3.652 1.00 0.00 O ATOM 475 CB TRP A 29 1.326 -7.296 1.945 1.00 0.00 C ATOM 476 CG TRP A 29 2.622 -7.337 1.219 1.00 0.00 C ATOM 477 CD1 TRP A 29 3.643 -8.198 1.458 1.00 0.00 C ATOM 478 CD2 TRP A 29 3.017 -6.542 0.089 1.00 0.00 C ATOM 479 NE1 TRP A 29 4.647 -7.957 0.536 1.00 0.00 N ATOM 480 CE2 TRP A 29 4.304 -6.944 -0.329 1.00 0.00 C ATOM 481 CE3 TRP A 29 2.382 -5.511 -0.600 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.936 -6.342 -1.408 1.00 0.00 C ATOM 483 CZ3 TRP A 29 3.006 -4.908 -1.682 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.282 -5.320 -2.091 1.00 0.00 C ATOM 0 H TRP A 29 0.346 -7.951 -0.325 1.00 0.00 H new ATOM 0 HA TRP A 29 1.349 -9.414 1.962 1.00 0.00 H new ATOM 0 HB2 TRP A 29 0.709 -6.468 1.595 1.00 0.00 H new ATOM 0 HB3 TRP A 29 1.482 -7.148 3.014 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.668 -8.946 2.237 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.530 -8.466 0.502 1.00 0.00 H new ATOM 0 HE3 TRP A 29 1.401 -5.180 -0.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.921 -6.662 -1.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 2.504 -4.114 -2.214 1.00 0.00 H new ATOM 0 HH2 TRP A 29 4.758 -4.845 -2.936 1.00 0.00 H new ATOM 495 N LEU A 30 -1.749 -8.444 2.011 1.00 0.00 N ATOM 496 CA LEU A 30 -2.969 -8.628 2.782 1.00 0.00 C ATOM 497 C LEU A 30 -3.145 -10.113 3.105 1.00 0.00 C ATOM 498 O LEU A 30 -3.468 -10.476 4.236 1.00 0.00 O ATOM 499 CB LEU A 30 -4.182 -8.126 1.992 1.00 0.00 C ATOM 500 CG LEU A 30 -4.306 -6.603 2.130 1.00 0.00 C ATOM 501 CD1 LEU A 30 -5.379 -6.097 1.158 1.00 0.00 C ATOM 502 CD2 LEU A 30 -4.692 -6.232 3.578 1.00 0.00 C ATOM 0 H LEU A 30 -1.872 -8.026 1.089 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.893 -8.056 3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.079 -8.397 0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.089 -8.607 2.358 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.349 -6.138 1.894 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.473 -5.015 1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.094 -6.351 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.334 -6.565 1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.778 -5.149 3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.647 -6.693 3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.924 -6.592 4.263 1.00 0.00 H new ATOM 514 N LYS A 31 -2.910 -10.969 2.114 1.00 0.00 N ATOM 515 CA LYS A 31 -3.025 -12.408 2.318 1.00 0.00 C ATOM 516 C LYS A 31 -1.980 -12.889 3.323 1.00 0.00 C ATOM 517 O LYS A 31 -2.273 -13.689 4.212 1.00 0.00 O ATOM 518 CB LYS A 31 -2.837 -13.142 0.989 1.00 0.00 C ATOM 519 CG LYS A 31 -3.070 -14.643 1.189 1.00 0.00 C ATOM 520 CD LYS A 31 -2.879 -15.380 -0.143 1.00 0.00 C ATOM 521 CE LYS A 31 -3.103 -16.880 0.066 1.00 0.00 C ATOM 522 NZ LYS A 31 -4.509 -17.104 0.499 1.00 0.00 N ATOM 0 H LYS A 31 -2.641 -10.693 1.170 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.018 -12.624 2.711 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.533 -12.752 0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.831 -12.968 0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.375 -15.032 1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.076 -14.817 1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.579 -14.997 -0.886 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.875 -15.202 -0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.902 -17.423 -0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.412 -17.263 0.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.785 -18.085 0.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.589 -16.933 1.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.138 -16.451 -0.011 1.00 0.00 H new ATOM 536 N SER A 32 -0.757 -12.390 3.164 1.00 0.00 N ATOM 537 CA SER A 32 0.343 -12.763 4.050 1.00 0.00 C ATOM 538 C SER A 32 0.024 -12.395 5.495 1.00 0.00 C ATOM 539 O SER A 32 0.310 -13.160 6.413 1.00 0.00 O ATOM 540 CB SER A 32 1.618 -12.047 3.615 1.00 0.00 C ATOM 541 OG SER A 32 1.935 -12.419 2.282 1.00 0.00 O ATOM 0 H SER A 32 -0.503 -11.727 2.431 1.00 0.00 H new ATOM 0 HA SER A 32 0.484 -13.842 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.483 -10.967 3.681 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.440 -12.307 4.282 1.00 0.00 H new ATOM 0 HG SER A 32 1.347 -11.941 1.660 1.00 0.00 H new ATOM 547 N GLY A 33 -0.571 -11.221 5.690 1.00 0.00 N ATOM 548 CA GLY A 33 -0.932 -10.763 7.033 1.00 0.00 C ATOM 549 C GLY A 33 -0.060 -9.601 7.491 1.00 0.00 C ATOM 550 O GLY A 33 -0.027 -9.272 8.677 1.00 0.00 O ATOM 0 H GLY A 33 -0.813 -10.572 4.942 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.978 -10.458 7.043 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.834 -11.590 7.737 1.00 0.00 H new ATOM 554 N ALA A 34 0.638 -8.972 6.557 1.00 0.00 N ATOM 555 CA ALA A 34 1.492 -7.840 6.901 1.00 0.00 C ATOM 556 C ALA A 34 0.638 -6.670 7.399 1.00 0.00 C ATOM 557 O ALA A 34 -0.522 -6.530 7.008 1.00 0.00 O ATOM 558 CB ALA A 34 2.325 -7.419 5.681 1.00 0.00 C ATOM 0 H ALA A 34 0.632 -9.220 5.568 1.00 0.00 H new ATOM 0 HA ALA A 34 2.172 -8.137 7.699 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.959 -6.573 5.948 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.949 -8.254 5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.659 -7.131 4.868 1.00 0.00 H new ATOM 564 N THR A 35 1.212 -5.841 8.267 1.00 0.00 N ATOM 565 CA THR A 35 0.480 -4.695 8.815 1.00 0.00 C ATOM 566 C THR A 35 0.363 -3.575 7.787 1.00 0.00 C ATOM 567 O THR A 35 1.168 -3.476 6.866 1.00 0.00 O ATOM 568 CB THR A 35 1.192 -4.158 10.059 1.00 0.00 C ATOM 569 OG1 THR A 35 2.588 -4.054 9.799 1.00 0.00 O ATOM 570 CG2 THR A 35 0.952 -5.103 11.237 1.00 0.00 C ATOM 0 H THR A 35 2.170 -5.936 8.605 1.00 0.00 H new ATOM 0 HA THR A 35 -0.520 -5.037 9.080 1.00 0.00 H new ATOM 0 HB THR A 35 0.798 -3.172 10.307 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.044 -3.709 10.595 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.460 -4.718 12.121 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.118 -5.174 11.435 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.342 -6.092 10.996 1.00 0.00 H new ATOM 578 N TYR A 36 -0.648 -2.729 7.955 1.00 0.00 N ATOM 579 CA TYR A 36 -0.865 -1.626 7.027 1.00 0.00 C ATOM 580 C TYR A 36 0.332 -0.694 7.025 1.00 0.00 C ATOM 581 O TYR A 36 0.752 -0.213 5.971 1.00 0.00 O ATOM 582 CB TYR A 36 -2.123 -0.843 7.411 1.00 0.00 C ATOM 583 CG TYR A 36 -3.289 -1.791 7.563 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.682 -2.590 6.488 1.00 0.00 C ATOM 585 CD2 TYR A 36 -3.981 -1.865 8.780 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.763 -3.463 6.620 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.065 -2.742 8.914 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.456 -3.540 7.832 1.00 0.00 C ATOM 589 OH TYR A 36 -6.524 -4.405 7.960 1.00 0.00 O ATOM 0 H TYR A 36 -1.324 -2.785 8.717 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.996 -2.042 6.028 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.957 -0.304 8.344 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.346 -0.097 6.648 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.148 -2.532 5.551 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.679 -1.247 9.613 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.064 -4.079 5.786 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.599 -2.803 9.851 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.894 -4.337 8.865 1.00 0.00 H new ATOM 599 N GLU A 37 0.867 -0.437 8.211 1.00 0.00 N ATOM 600 CA GLU A 37 2.013 0.443 8.336 1.00 0.00 C ATOM 601 C GLU A 37 3.225 -0.125 7.593 1.00 0.00 C ATOM 602 O GLU A 37 3.875 0.574 6.814 1.00 0.00 O ATOM 603 CB GLU A 37 2.349 0.632 9.812 1.00 0.00 C ATOM 604 CG GLU A 37 3.518 1.602 9.945 1.00 0.00 C ATOM 605 CD GLU A 37 3.835 1.823 11.416 1.00 0.00 C ATOM 606 OE1 GLU A 37 3.295 1.092 12.231 1.00 0.00 O ATOM 607 OE2 GLU A 37 4.613 2.712 11.706 1.00 0.00 O ATOM 0 H GLU A 37 0.527 -0.823 9.092 1.00 0.00 H new ATOM 0 HA GLU A 37 1.763 1.405 7.890 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.481 1.016 10.348 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.604 -0.327 10.264 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.393 1.205 9.430 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.271 2.551 9.469 1.00 0.00 H new ATOM 614 N GLN A 38 3.520 -1.395 7.829 1.00 0.00 N ATOM 615 CA GLN A 38 4.648 -2.048 7.174 1.00 0.00 C ATOM 616 C GLN A 38 4.490 -2.004 5.659 1.00 0.00 C ATOM 617 O GLN A 38 5.471 -1.758 4.935 1.00 0.00 O ATOM 618 CB GLN A 38 4.731 -3.488 7.669 1.00 0.00 C ATOM 619 CG GLN A 38 5.792 -4.257 6.892 1.00 0.00 C ATOM 620 CD GLN A 38 5.982 -5.637 7.509 1.00 0.00 C ATOM 621 OE1 GLN A 38 6.307 -5.753 8.691 1.00 0.00 O ATOM 622 NE2 GLN A 38 5.763 -6.693 6.781 1.00 0.00 N ATOM 0 H GLN A 38 2.996 -1.994 8.467 1.00 0.00 H new ATOM 0 HA GLN A 38 5.571 -1.523 7.421 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.970 -3.500 8.732 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.763 -3.975 7.554 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.494 -4.353 5.848 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.734 -3.709 6.905 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.494 -6.591 5.802 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.860 -7.623 7.189 1.00 0.00 H new ATOM 631 N ILE A 39 3.261 -2.246 5.192 1.00 0.00 N ATOM 632 CA ILE A 39 2.974 -2.233 3.767 1.00 0.00 C ATOM 633 C ILE A 39 3.248 -0.857 3.167 1.00 0.00 C ATOM 634 O ILE A 39 3.910 -0.755 2.131 1.00 0.00 O ATOM 635 CB ILE A 39 1.507 -2.603 3.535 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.305 -4.084 3.868 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.138 -2.342 2.074 1.00 0.00 C ATOM 638 CD1 ILE A 39 -0.189 -4.401 3.966 1.00 0.00 C ATOM 0 H ILE A 39 2.456 -2.452 5.783 1.00 0.00 H new ATOM 0 HA ILE A 39 3.624 -2.960 3.280 1.00 0.00 H new ATOM 0 HB ILE A 39 0.867 -1.997 4.176 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.767 -4.704 3.100 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.798 -4.324 4.810 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.093 -2.606 1.910 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.286 -1.287 1.844 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.771 -2.947 1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.322 -5.457 4.203 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.639 -3.793 4.751 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.671 -4.179 3.014 1.00 0.00 H new ATOM 650 N LYS A 40 2.786 0.230 3.802 1.00 0.00 N ATOM 651 CA LYS A 40 3.089 1.529 3.202 1.00 0.00 C ATOM 652 C LYS A 40 4.556 1.824 3.292 1.00 0.00 C ATOM 653 O LYS A 40 5.052 2.491 2.411 1.00 0.00 O ATOM 654 CB LYS A 40 2.348 2.736 3.771 1.00 0.00 C ATOM 655 CG LYS A 40 2.568 2.845 5.275 1.00 0.00 C ATOM 656 CD LYS A 40 1.998 4.183 5.758 1.00 0.00 C ATOM 657 CE LYS A 40 2.260 4.368 7.256 1.00 0.00 C ATOM 658 NZ LYS A 40 1.843 5.736 7.667 1.00 0.00 N ATOM 0 H LYS A 40 2.242 0.241 4.665 1.00 0.00 H new ATOM 0 HA LYS A 40 2.741 1.408 2.176 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.695 3.646 3.281 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.282 2.647 3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.079 2.018 5.790 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.631 2.781 5.507 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.452 5.001 5.200 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.926 4.220 5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.709 3.621 7.827 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.318 4.218 7.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.275 5.679 8.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.687 6.318 7.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.275 6.168 6.910 1.00 0.00 H new ATOM 672 N GLU A 41 5.214 1.388 4.366 1.00 0.00 N ATOM 673 CA GLU A 41 6.629 1.665 4.525 1.00 0.00 C ATOM 674 C GLU A 41 7.390 1.103 3.342 1.00 0.00 C ATOM 675 O GLU A 41 8.202 1.800 2.740 1.00 0.00 O ATOM 676 CB GLU A 41 7.150 1.033 5.818 1.00 0.00 C ATOM 677 CG GLU A 41 8.639 1.366 6.023 1.00 0.00 C ATOM 678 CD GLU A 41 8.796 2.840 6.379 1.00 0.00 C ATOM 679 OE1 GLU A 41 9.924 3.296 6.449 1.00 0.00 O ATOM 680 OE2 GLU A 41 7.785 3.490 6.580 1.00 0.00 O ATOM 0 H GLU A 41 4.793 0.851 5.124 1.00 0.00 H new ATOM 0 HA GLU A 41 6.776 2.744 4.576 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.570 1.397 6.666 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.015 -0.048 5.781 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.054 0.745 6.817 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.200 1.140 5.116 1.00 0.00 H new ATOM 687 N TRP A 42 7.104 -0.142 3.004 1.00 0.00 N ATOM 688 CA TRP A 42 7.780 -0.765 1.884 1.00 0.00 C ATOM 689 C TRP A 42 7.469 -0.011 0.604 1.00 0.00 C ATOM 690 O TRP A 42 8.353 0.240 -0.214 1.00 0.00 O ATOM 691 CB TRP A 42 7.320 -2.217 1.754 1.00 0.00 C ATOM 692 CG TRP A 42 7.686 -3.005 2.978 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.431 -2.566 4.027 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.309 -4.371 3.294 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.541 -3.591 4.953 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.864 -4.720 4.547 1.00 0.00 C ATOM 697 CE3 TRP A 42 6.546 -5.329 2.613 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.666 -5.982 5.104 1.00 0.00 C ATOM 699 CZ3 TRP A 42 6.338 -6.598 3.169 1.00 0.00 C ATOM 700 CH2 TRP A 42 6.898 -6.926 4.413 1.00 0.00 C ATOM 0 H TRP A 42 6.421 -0.731 3.480 1.00 0.00 H new ATOM 0 HA TRP A 42 8.856 -0.739 2.056 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.241 -2.249 1.605 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.777 -2.670 0.874 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.865 -1.582 4.123 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.060 -3.518 5.828 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.115 -5.087 1.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 8.102 -6.229 6.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 5.744 -7.327 2.638 1.00 0.00 H new ATOM 0 HH2 TRP A 42 6.736 -7.906 4.837 1.00 0.00 H new ATOM 711 N ILE A 43 6.213 0.363 0.441 1.00 0.00 N ATOM 712 CA ILE A 43 5.807 1.076 -0.761 1.00 0.00 C ATOM 713 C ILE A 43 6.479 2.446 -0.890 1.00 0.00 C ATOM 714 O ILE A 43 6.943 2.812 -1.965 1.00 0.00 O ATOM 715 CB ILE A 43 4.292 1.255 -0.761 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.625 -0.116 -0.912 1.00 0.00 C ATOM 717 CG2 ILE A 43 3.887 2.153 -1.935 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.134 0.014 -0.619 1.00 0.00 C ATOM 0 H ILE A 43 5.465 0.190 1.113 1.00 0.00 H new ATOM 0 HA ILE A 43 6.124 0.476 -1.614 1.00 0.00 H new ATOM 0 HB ILE A 43 3.975 1.716 0.174 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.777 -0.498 -1.922 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.081 -0.832 -0.228 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.805 2.283 -1.937 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.369 3.125 -1.832 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.199 1.691 -2.871 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.656 -0.960 -0.726 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.994 0.378 0.399 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.685 0.717 -1.321 1.00 0.00 H new ATOM 730 N GLU A 44 6.530 3.214 0.186 1.00 0.00 N ATOM 731 CA GLU A 44 7.129 4.527 0.104 1.00 0.00 C ATOM 732 C GLU A 44 8.634 4.412 -0.141 1.00 0.00 C ATOM 733 O GLU A 44 9.168 5.221 -0.893 1.00 0.00 O ATOM 734 CB GLU A 44 6.750 5.412 1.323 1.00 0.00 C ATOM 735 CG GLU A 44 7.365 4.884 2.640 1.00 0.00 C ATOM 736 CD GLU A 44 8.228 5.955 3.311 1.00 0.00 C ATOM 737 OE1 GLU A 44 7.707 6.673 4.148 1.00 0.00 O ATOM 738 OE2 GLU A 44 9.397 6.041 2.970 1.00 0.00 O ATOM 0 H GLU A 44 6.171 2.955 1.105 1.00 0.00 H new ATOM 0 HA GLU A 44 6.717 5.051 -0.758 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.090 6.433 1.149 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.665 5.449 1.420 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.570 4.575 3.319 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.970 4.001 2.435 1.00 0.00 H new ATOM 745 N ASN A 45 9.297 3.397 0.436 1.00 0.00 N ATOM 746 CA ASN A 45 10.721 3.209 0.188 1.00 0.00 C ATOM 747 C ASN A 45 10.957 2.921 -1.296 1.00 0.00 C ATOM 748 O ASN A 45 11.885 3.458 -1.907 1.00 0.00 O ATOM 749 CB ASN A 45 11.237 2.029 1.008 1.00 0.00 C ATOM 750 CG ASN A 45 12.728 1.832 0.759 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.441 2.791 0.463 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.244 0.639 0.862 1.00 0.00 N ATOM 0 H ASN A 45 8.875 2.712 1.063 1.00 0.00 H new ATOM 0 HA ASN A 45 11.250 4.118 0.475 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.058 2.207 2.068 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.693 1.124 0.740 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.241 0.498 0.697 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.651 -0.154 1.107 1.00 0.00 H new ATOM 759 N ALA A 46 10.110 2.068 -1.876 1.00 0.00 N ATOM 760 CA ALA A 46 10.245 1.724 -3.285 1.00 0.00 C ATOM 761 C ALA A 46 10.030 2.959 -4.156 1.00 0.00 C ATOM 762 O ALA A 46 10.753 3.179 -5.128 1.00 0.00 O ATOM 763 CB ALA A 46 9.227 0.648 -3.662 1.00 0.00 C ATOM 0 H ALA A 46 9.335 1.610 -1.396 1.00 0.00 H new ATOM 0 HA ALA A 46 11.252 1.342 -3.453 1.00 0.00 H new ATOM 0 HB1 ALA A 46 9.336 0.398 -4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 46 9.399 -0.243 -3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.219 1.021 -3.480 1.00 0.00 H new ATOM 769 N LEU A 47 9.020 3.753 -3.799 1.00 0.00 N ATOM 770 CA LEU A 47 8.688 4.963 -4.540 1.00 0.00 C ATOM 771 C LEU A 47 9.877 5.927 -4.545 1.00 0.00 C ATOM 772 O LEU A 47 10.213 6.493 -5.583 1.00 0.00 O ATOM 773 CB LEU A 47 7.482 5.635 -3.867 1.00 0.00 C ATOM 774 CG LEU A 47 6.667 6.478 -4.870 1.00 0.00 C ATOM 775 CD1 LEU A 47 7.584 7.379 -5.699 1.00 0.00 C ATOM 776 CD2 LEU A 47 5.870 5.567 -5.814 1.00 0.00 C ATOM 0 H LEU A 47 8.417 3.575 -2.996 1.00 0.00 H new ATOM 0 HA LEU A 47 8.448 4.704 -5.571 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.840 4.873 -3.426 1.00 0.00 H new ATOM 0 HB3 LEU A 47 7.827 6.272 -3.052 1.00 0.00 H new ATOM 0 HG LEU A 47 5.979 7.100 -4.297 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.985 7.963 -6.398 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.128 8.053 -5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 47 8.293 6.765 -6.254 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.301 6.178 -6.515 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.557 4.926 -6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.186 4.950 -5.232 1.00 0.00 H new ATOM 788 N GLY A 48 10.516 6.110 -3.388 1.00 0.00 N ATOM 789 CA GLY A 48 11.656 7.010 -3.304 1.00 0.00 C ATOM 790 C GLY A 48 12.801 6.518 -4.180 1.00 0.00 C ATOM 791 O GLY A 48 13.459 7.308 -4.854 1.00 0.00 O ATOM 0 H GLY A 48 10.265 5.653 -2.512 1.00 0.00 H new ATOM 0 HA2 GLY A 48 11.358 8.011 -3.616 1.00 0.00 H new ATOM 0 HA3 GLY A 48 11.990 7.085 -2.269 1.00 0.00 H new ATOM 795 N TRP A 49 13.038 5.209 -4.170 1.00 0.00 N ATOM 796 CA TRP A 49 14.117 4.639 -4.980 1.00 0.00 C ATOM 797 C TRP A 49 14.076 3.114 -4.970 1.00 0.00 C ATOM 798 O TRP A 49 14.991 2.465 -4.467 1.00 0.00 O ATOM 799 CB TRP A 49 15.468 5.117 -4.445 1.00 0.00 C ATOM 800 CG TRP A 49 15.693 4.560 -3.073 1.00 0.00 C ATOM 801 CD1 TRP A 49 15.146 5.052 -1.938 1.00 0.00 C ATOM 802 CD2 TRP A 49 16.518 3.426 -2.668 1.00 0.00 C ATOM 803 NE1 TRP A 49 15.575 4.291 -0.866 1.00 0.00 N ATOM 804 CE2 TRP A 49 16.424 3.276 -1.265 1.00 0.00 C ATOM 805 CE3 TRP A 49 17.329 2.520 -3.378 1.00 0.00 C ATOM 806 CZ2 TRP A 49 17.107 2.264 -0.589 1.00 0.00 C ATOM 807 CZ3 TRP A 49 18.018 1.500 -2.699 1.00 0.00 C ATOM 808 CH2 TRP A 49 17.907 1.373 -1.306 1.00 0.00 C ATOM 0 H TRP A 49 12.509 4.531 -3.621 1.00 0.00 H new ATOM 0 HA TRP A 49 13.982 4.976 -6.008 1.00 0.00 H new ATOM 0 HB2 TRP A 49 16.268 4.798 -5.113 1.00 0.00 H new ATOM 0 HB3 TRP A 49 15.493 6.206 -4.414 1.00 0.00 H new ATOM 0 HD1 TRP A 49 14.482 5.902 -1.879 1.00 0.00 H new ATOM 0 HE1 TRP A 49 15.299 4.458 0.101 1.00 0.00 H new ATOM 0 HE3 TRP A 49 17.422 2.609 -4.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 17.017 2.171 0.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 18.637 0.810 -3.253 1.00 0.00 H new ATOM 0 HH2 TRP A 49 18.439 0.588 -0.790 1.00 0.00 H new ATOM 819 N ARG A 50 13.017 2.552 -5.543 1.00 0.00 N ATOM 820 CA ARG A 50 12.861 1.099 -5.606 1.00 0.00 C ATOM 821 C ARG A 50 13.462 0.428 -4.373 1.00 0.00 C ATOM 822 O ARG A 50 13.841 -0.727 -4.478 1.00 0.00 O ATOM 823 CB ARG A 50 13.528 0.545 -6.869 1.00 0.00 C ATOM 824 CG ARG A 50 12.731 0.975 -8.104 1.00 0.00 C ATOM 825 CD ARG A 50 13.399 0.424 -9.364 1.00 0.00 C ATOM 826 NE ARG A 50 12.654 0.840 -10.547 1.00 0.00 N ATOM 827 CZ ARG A 50 11.660 0.100 -11.027 1.00 0.00 C ATOM 828 NH1 ARG A 50 11.017 0.487 -12.094 1.00 0.00 N ATOM 829 NH2 ARG A 50 11.313 -1.004 -10.423 1.00 0.00 N ATOM 830 OXT ARG A 50 13.532 1.078 -3.342 1.00 0.00 O ATOM 0 H ARG A 50 12.254 3.077 -5.970 1.00 0.00 H new ATOM 0 HA ARG A 50 11.794 0.880 -5.636 1.00 0.00 H new ATOM 0 HB2 ARG A 50 14.553 0.909 -6.941 1.00 0.00 H new ATOM 0 HB3 ARG A 50 13.579 -0.543 -6.818 1.00 0.00 H new ATOM 0 HG2 ARG A 50 11.707 0.609 -8.034 1.00 0.00 H new ATOM 0 HG3 ARG A 50 12.678 2.063 -8.154 1.00 0.00 H new ATOM 0 HD2 ARG A 50 14.427 0.782 -9.427 1.00 0.00 H new ATOM 0 HD3 ARG A 50 13.443 -0.664 -9.316 1.00 0.00 H new ATOM 0 HE ARG A 50 12.900 1.713 -11.013 1.00 0.00 H new ATOM 0 HH11 ARG A 50 11.277 1.357 -12.559 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.254 -0.080 -12.463 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.805 -1.301 -9.580 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.550 -1.570 -10.794 1.00 0.00 H new TER 844 ARG A 50