USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 Single : A 1 CYS N :NH3+ -134:sc= 0.167 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -119:sc= -4.66! (180deg=-8.22!) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= 1.39 (180deg=1.21) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 162:sc= -0.0545 (180deg=-0.695) USER MOD Single : A 13 TYR OH : rot 98:sc= 0.644 USER MOD Single : A 17 THR OG1 : rot -55:sc= 0.879 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 4:sc= 0.308 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 21.083 -5.727 4.611 1.00 0.00 N ATOM 2 CA CYS A 1 20.193 -4.624 4.154 1.00 0.00 C ATOM 3 C CYS A 1 20.418 -3.368 5.026 1.00 0.00 C ATOM 4 O CYS A 1 21.342 -3.338 5.816 1.00 0.00 O ATOM 5 CB CYS A 1 18.734 -5.099 4.245 1.00 0.00 C ATOM 6 SG CYS A 1 18.115 -5.576 5.874 1.00 0.00 S ATOM 0 H1 CYS A 1 21.538 -6.170 3.787 1.00 0.00 H new ATOM 0 H2 CYS A 1 21.813 -5.344 5.245 1.00 0.00 H new ATOM 0 H3 CYS A 1 20.521 -6.438 5.120 1.00 0.00 H new ATOM 0 HA CYS A 1 20.422 -4.361 3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 1 18.096 -4.302 3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.615 -5.952 3.577 1.00 0.00 H new ATOM 13 N LYS A 2 19.573 -2.375 4.863 1.00 0.00 N ATOM 14 CA LYS A 2 19.686 -1.095 5.649 1.00 0.00 C ATOM 15 C LYS A 2 18.339 -0.496 6.072 1.00 0.00 C ATOM 16 O LYS A 2 17.284 -0.930 5.654 1.00 0.00 O ATOM 17 CB LYS A 2 20.455 -0.044 4.803 1.00 0.00 C ATOM 18 CG LYS A 2 21.959 -0.363 4.647 1.00 0.00 C ATOM 19 CD LYS A 2 22.898 0.050 5.839 1.00 0.00 C ATOM 20 CE LYS A 2 22.549 -0.483 7.248 1.00 0.00 C ATOM 21 NZ LYS A 2 21.325 0.173 7.792 1.00 0.00 N ATOM 0 H LYS A 2 18.793 -2.396 4.206 1.00 0.00 H new ATOM 0 HA LYS A 2 20.218 -1.347 6.567 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.000 0.019 3.814 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.345 0.936 5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.064 -1.436 4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.319 0.130 3.744 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.909 -0.277 5.598 1.00 0.00 H new ATOM 0 HD3 LYS A 2 22.918 1.139 5.888 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.396 -1.561 7.203 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.387 -0.308 7.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 21.563 0.681 8.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 20.952 0.846 7.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 20.605 -0.550 7.996 1.00 0.00 H new ATOM 35 N GLY A 3 18.444 0.510 6.902 1.00 0.00 N ATOM 36 CA GLY A 3 17.239 1.223 7.432 1.00 0.00 C ATOM 37 C GLY A 3 16.685 2.273 6.461 1.00 0.00 C ATOM 38 O GLY A 3 17.255 2.534 5.419 1.00 0.00 O ATOM 0 H GLY A 3 19.333 0.876 7.243 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.460 0.493 7.652 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.496 1.708 8.374 1.00 0.00 H new ATOM 42 N LYS A 4 15.573 2.844 6.853 1.00 0.00 N ATOM 43 CA LYS A 4 14.900 3.888 6.026 1.00 0.00 C ATOM 44 C LYS A 4 15.788 5.141 5.941 1.00 0.00 C ATOM 45 O LYS A 4 16.361 5.563 6.927 1.00 0.00 O ATOM 46 CB LYS A 4 13.544 4.227 6.685 1.00 0.00 C ATOM 47 CG LYS A 4 12.722 5.227 5.837 1.00 0.00 C ATOM 48 CD LYS A 4 12.385 4.593 4.469 1.00 0.00 C ATOM 49 CE LYS A 4 11.526 5.566 3.648 1.00 0.00 C ATOM 50 NZ LYS A 4 11.184 4.953 2.335 1.00 0.00 N ATOM 0 H LYS A 4 15.096 2.625 7.728 1.00 0.00 H new ATOM 0 HA LYS A 4 14.735 3.522 5.013 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.969 3.311 6.824 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.717 4.648 7.675 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.804 5.495 6.361 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.287 6.148 5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.303 4.358 3.930 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.851 3.654 4.614 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.615 5.810 4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.066 6.500 3.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.736 5.666 1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.051 4.603 1.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.526 4.161 2.482 1.00 0.00 H new ATOM 64 N GLY A 5 15.872 5.691 4.756 1.00 0.00 N ATOM 65 CA GLY A 5 16.699 6.914 4.521 1.00 0.00 C ATOM 66 C GLY A 5 18.206 6.642 4.650 1.00 0.00 C ATOM 67 O GLY A 5 18.993 7.568 4.599 1.00 0.00 O ATOM 0 H GLY A 5 15.394 5.338 3.927 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.488 7.305 3.526 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.410 7.686 5.234 1.00 0.00 H new ATOM 71 N ALA A 6 18.567 5.391 4.811 1.00 0.00 N ATOM 72 CA ALA A 6 20.014 5.020 4.950 1.00 0.00 C ATOM 73 C ALA A 6 20.580 4.683 3.568 1.00 0.00 C ATOM 74 O ALA A 6 19.834 4.612 2.612 1.00 0.00 O ATOM 75 CB ALA A 6 20.132 3.804 5.877 1.00 0.00 C ATOM 0 H ALA A 6 17.918 4.605 4.852 1.00 0.00 H new ATOM 0 HA ALA A 6 20.576 5.852 5.375 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.181 3.528 5.983 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.721 4.051 6.856 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.578 2.967 5.452 1.00 0.00 H new ATOM 81 N LYS A 7 21.875 4.480 3.497 1.00 0.00 N ATOM 82 CA LYS A 7 22.526 4.144 2.189 1.00 0.00 C ATOM 83 C LYS A 7 21.741 3.010 1.512 1.00 0.00 C ATOM 84 O LYS A 7 21.435 2.010 2.134 1.00 0.00 O ATOM 85 CB LYS A 7 23.997 3.728 2.457 1.00 0.00 C ATOM 86 CG LYS A 7 24.086 2.504 3.403 1.00 0.00 C ATOM 87 CD LYS A 7 25.555 2.097 3.648 1.00 0.00 C ATOM 88 CE LYS A 7 26.341 3.213 4.364 1.00 0.00 C ATOM 89 NZ LYS A 7 27.743 2.767 4.599 1.00 0.00 N ATOM 0 H LYS A 7 22.512 4.533 4.292 1.00 0.00 H new ATOM 0 HA LYS A 7 22.523 5.006 1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.486 3.493 1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.538 4.567 2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.607 2.739 4.353 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.540 1.665 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 7 25.586 1.187 4.248 1.00 0.00 H new ATOM 0 HD3 LYS A 7 26.033 1.868 2.696 1.00 0.00 H new ATOM 0 HE2 LYS A 7 26.334 4.121 3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.863 3.457 5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 28.271 3.522 5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 27.741 1.912 5.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 28.197 2.555 3.688 1.00 0.00 H new ATOM 103 N CYS A 8 21.434 3.214 0.257 1.00 0.00 N ATOM 104 CA CYS A 8 20.663 2.180 -0.500 1.00 0.00 C ATOM 105 C CYS A 8 21.203 1.858 -1.899 1.00 0.00 C ATOM 106 O CYS A 8 22.245 2.346 -2.292 1.00 0.00 O ATOM 107 CB CYS A 8 19.251 2.685 -0.587 1.00 0.00 C ATOM 108 SG CYS A 8 18.918 4.233 -1.457 1.00 0.00 S ATOM 0 H CYS A 8 21.682 4.048 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 8 20.747 1.235 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.653 1.907 -1.062 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.879 2.795 0.432 1.00 0.00 H new ATOM 113 N SER A 9 20.456 1.034 -2.602 1.00 0.00 N ATOM 114 CA SER A 9 20.834 0.613 -3.986 1.00 0.00 C ATOM 115 C SER A 9 19.593 0.655 -4.895 1.00 0.00 C ATOM 116 O SER A 9 18.620 -0.026 -4.642 1.00 0.00 O ATOM 117 CB SER A 9 21.396 -0.808 -3.919 1.00 0.00 C ATOM 118 OG SER A 9 22.525 -0.701 -3.064 1.00 0.00 O ATOM 0 H SER A 9 19.583 0.630 -2.264 1.00 0.00 H new ATOM 0 HA SER A 9 21.586 1.287 -4.397 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.661 -1.508 -3.521 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.679 -1.171 -4.907 1.00 0.00 H new ATOM 0 HG SER A 9 22.946 -1.581 -2.967 1.00 0.00 H new ATOM 124 N ARG A 10 19.657 1.455 -5.930 1.00 0.00 N ATOM 125 CA ARG A 10 18.506 1.577 -6.887 1.00 0.00 C ATOM 126 C ARG A 10 18.556 0.470 -7.959 1.00 0.00 C ATOM 127 O ARG A 10 18.115 0.650 -9.078 1.00 0.00 O ATOM 128 CB ARG A 10 18.568 2.984 -7.538 1.00 0.00 C ATOM 129 CG ARG A 10 19.901 3.175 -8.295 1.00 0.00 C ATOM 130 CD ARG A 10 19.925 4.565 -8.945 1.00 0.00 C ATOM 131 NE ARG A 10 21.223 4.707 -9.676 1.00 0.00 N ATOM 132 CZ ARG A 10 21.451 5.715 -10.481 1.00 0.00 C ATOM 133 NH1 ARG A 10 20.542 6.635 -10.670 1.00 0.00 N ATOM 134 NH2 ARG A 10 22.607 5.767 -11.083 1.00 0.00 N ATOM 0 H ARG A 10 20.464 2.036 -6.158 1.00 0.00 H new ATOM 0 HA ARG A 10 17.565 1.456 -6.351 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.732 3.109 -8.226 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.467 3.751 -6.770 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.740 3.069 -7.608 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.013 2.403 -9.057 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.086 4.680 -9.631 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.826 5.342 -8.187 1.00 0.00 H new ATOM 0 HE ARG A 10 21.948 4.002 -9.544 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.645 6.572 -10.189 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.730 7.416 -11.299 1.00 0.00 H new ATOM 0 HH21 ARG A 10 23.300 5.037 -10.920 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.818 6.538 -11.717 1.00 0.00 H new ATOM 148 N LEU A 11 19.098 -0.652 -7.561 1.00 0.00 N ATOM 149 CA LEU A 11 19.230 -1.830 -8.466 1.00 0.00 C ATOM 150 C LEU A 11 19.298 -3.121 -7.639 1.00 0.00 C ATOM 151 O LEU A 11 19.050 -4.191 -8.160 1.00 0.00 O ATOM 152 CB LEU A 11 20.521 -1.703 -9.337 1.00 0.00 C ATOM 153 CG LEU A 11 21.866 -1.703 -8.530 1.00 0.00 C ATOM 154 CD1 LEU A 11 23.032 -1.688 -9.541 1.00 0.00 C ATOM 155 CD2 LEU A 11 22.025 -0.454 -7.630 1.00 0.00 C ATOM 0 H LEU A 11 19.464 -0.803 -6.621 1.00 0.00 H new ATOM 0 HA LEU A 11 18.359 -1.863 -9.121 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.543 -2.527 -10.051 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.462 -0.781 -9.916 1.00 0.00 H new ATOM 0 HG LEU A 11 21.865 -2.588 -7.893 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.980 -1.688 -9.003 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.975 -2.573 -10.175 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.966 -0.793 -10.160 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.974 -0.509 -7.096 1.00 0.00 H new ATOM 0 HD22 LEU A 11 22.007 0.444 -8.248 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.206 -0.416 -6.912 1.00 0.00 H new ATOM 167 N MET A 12 19.631 -2.978 -6.377 1.00 0.00 N ATOM 168 CA MET A 12 19.729 -4.164 -5.465 1.00 0.00 C ATOM 169 C MET A 12 18.645 -3.981 -4.407 1.00 0.00 C ATOM 170 O MET A 12 18.108 -4.942 -3.890 1.00 0.00 O ATOM 171 CB MET A 12 21.150 -4.197 -4.838 1.00 0.00 C ATOM 172 CG MET A 12 21.388 -5.522 -4.072 1.00 0.00 C ATOM 173 SD MET A 12 20.367 -5.932 -2.633 1.00 0.00 S ATOM 174 CE MET A 12 21.640 -5.838 -1.350 1.00 0.00 C ATOM 0 H MET A 12 19.841 -2.082 -5.936 1.00 0.00 H new ATOM 0 HA MET A 12 19.581 -5.111 -5.985 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.900 -4.086 -5.621 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.271 -3.353 -4.159 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.279 -6.335 -4.789 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.427 -5.524 -3.743 1.00 0.00 H new ATOM 0 HE1 MET A 12 21.166 -5.743 -0.373 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.247 -6.743 -1.372 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.275 -4.971 -1.531 1.00 0.00 H new ATOM 184 N TYR A 13 18.361 -2.732 -4.133 1.00 0.00 N ATOM 185 CA TYR A 13 17.326 -2.344 -3.128 1.00 0.00 C ATOM 186 C TYR A 13 17.661 -3.013 -1.799 1.00 0.00 C ATOM 187 O TYR A 13 16.937 -3.817 -1.243 1.00 0.00 O ATOM 188 CB TYR A 13 15.953 -2.776 -3.682 1.00 0.00 C ATOM 189 CG TYR A 13 15.776 -2.074 -5.042 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.316 -0.775 -5.103 1.00 0.00 C ATOM 191 CD2 TYR A 13 16.089 -2.728 -6.220 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.171 -0.137 -6.316 1.00 0.00 C ATOM 193 CE2 TYR A 13 15.943 -2.089 -7.433 1.00 0.00 C ATOM 194 CZ TYR A 13 15.484 -0.790 -7.489 1.00 0.00 C ATOM 195 OH TYR A 13 15.341 -0.152 -8.704 1.00 0.00 O ATOM 0 H TYR A 13 18.821 -1.939 -4.581 1.00 0.00 H new ATOM 0 HA TYR A 13 17.302 -1.269 -2.952 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.907 -3.859 -3.798 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.154 -2.495 -2.996 1.00 0.00 H new ATOM 0 HD1 TYR A 13 15.067 -0.253 -4.191 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.450 -3.745 -6.189 1.00 0.00 H new ATOM 0 HE1 TYR A 13 14.810 0.880 -6.348 1.00 0.00 H new ATOM 0 HE2 TYR A 13 16.190 -2.610 -8.346 1.00 0.00 H new ATOM 0 HH TYR A 13 16.210 0.196 -8.995 1.00 0.00 H new ATOM 205 N ASP A 14 18.817 -2.597 -1.365 1.00 0.00 N ATOM 206 CA ASP A 14 19.441 -3.053 -0.087 1.00 0.00 C ATOM 207 C ASP A 14 18.647 -2.513 1.121 1.00 0.00 C ATOM 208 O ASP A 14 19.035 -2.698 2.253 1.00 0.00 O ATOM 209 CB ASP A 14 20.897 -2.529 -0.092 1.00 0.00 C ATOM 210 CG ASP A 14 21.654 -2.926 1.189 1.00 0.00 C ATOM 211 OD1 ASP A 14 22.090 -4.064 1.241 1.00 0.00 O ATOM 212 OD2 ASP A 14 21.753 -2.065 2.047 1.00 0.00 O ATOM 0 H ASP A 14 19.387 -1.921 -1.874 1.00 0.00 H new ATOM 0 HA ASP A 14 19.432 -4.140 -0.004 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.422 -2.924 -0.961 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.892 -1.443 -0.189 1.00 0.00 H new ATOM 217 N CYS A 15 17.551 -1.861 0.845 1.00 0.00 N ATOM 218 CA CYS A 15 16.691 -1.285 1.919 1.00 0.00 C ATOM 219 C CYS A 15 15.758 -2.285 2.616 1.00 0.00 C ATOM 220 O CYS A 15 14.739 -2.677 2.075 1.00 0.00 O ATOM 221 CB CYS A 15 15.906 -0.174 1.272 1.00 0.00 C ATOM 222 SG CYS A 15 16.921 1.158 0.604 1.00 0.00 S ATOM 0 H CYS A 15 17.208 -1.700 -0.102 1.00 0.00 H new ATOM 0 HA CYS A 15 17.333 -0.936 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.301 -0.593 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.216 0.243 2.006 1.00 0.00 H new ATOM 227 N CYS A 16 16.159 -2.647 3.815 1.00 0.00 N ATOM 228 CA CYS A 16 15.403 -3.608 4.668 1.00 0.00 C ATOM 229 C CYS A 16 13.915 -3.245 4.662 1.00 0.00 C ATOM 230 O CYS A 16 13.047 -4.088 4.546 1.00 0.00 O ATOM 231 CB CYS A 16 15.875 -3.538 6.129 1.00 0.00 C ATOM 232 SG CYS A 16 17.607 -3.764 6.598 1.00 0.00 S ATOM 0 H CYS A 16 17.014 -2.298 4.248 1.00 0.00 H new ATOM 0 HA CYS A 16 15.572 -4.606 4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.573 -2.562 6.509 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.302 -4.285 6.679 1.00 0.00 H new ATOM 237 N THR A 17 13.714 -1.958 4.792 1.00 0.00 N ATOM 238 CA THR A 17 12.347 -1.370 4.822 1.00 0.00 C ATOM 239 C THR A 17 11.965 -0.509 3.593 1.00 0.00 C ATOM 240 O THR A 17 11.542 0.622 3.741 1.00 0.00 O ATOM 241 CB THR A 17 12.275 -0.574 6.172 1.00 0.00 C ATOM 242 OG1 THR A 17 10.984 0.020 6.229 1.00 0.00 O ATOM 243 CG2 THR A 17 13.281 0.599 6.233 1.00 0.00 C ATOM 0 H THR A 17 14.465 -1.274 4.881 1.00 0.00 H new ATOM 0 HA THR A 17 11.603 -2.165 4.767 1.00 0.00 H new ATOM 0 HB THR A 17 12.494 -1.268 6.983 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.836 0.559 5.424 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.184 1.112 7.190 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.295 0.214 6.128 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.073 1.299 5.424 1.00 0.00 H new ATOM 251 N GLY A 18 12.118 -1.056 2.407 1.00 0.00 N ATOM 252 CA GLY A 18 11.747 -0.262 1.183 1.00 0.00 C ATOM 253 C GLY A 18 12.637 -0.397 -0.054 1.00 0.00 C ATOM 254 O GLY A 18 13.226 -1.431 -0.302 1.00 0.00 O ATOM 0 H GLY A 18 12.475 -1.995 2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.733 -0.542 0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.721 0.791 1.463 1.00 0.00 H new ATOM 258 N SER A 19 12.682 0.692 -0.784 1.00 0.00 N ATOM 259 CA SER A 19 13.482 0.794 -2.047 1.00 0.00 C ATOM 260 C SER A 19 14.404 2.010 -1.968 1.00 0.00 C ATOM 261 O SER A 19 14.194 2.890 -1.157 1.00 0.00 O ATOM 262 CB SER A 19 12.517 0.932 -3.242 1.00 0.00 C ATOM 263 OG SER A 19 11.778 2.119 -2.982 1.00 0.00 O ATOM 0 H SER A 19 12.178 1.546 -0.546 1.00 0.00 H new ATOM 0 HA SER A 19 14.091 -0.101 -2.178 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.062 1.004 -4.183 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.859 0.066 -3.320 1.00 0.00 H new ATOM 0 HG SER A 19 11.139 2.272 -3.709 1.00 0.00 H new ATOM 269 N CYS A 20 15.396 2.031 -2.820 1.00 0.00 N ATOM 270 CA CYS A 20 16.357 3.169 -2.818 1.00 0.00 C ATOM 271 C CYS A 20 15.829 4.424 -3.515 1.00 0.00 C ATOM 272 O CYS A 20 15.223 4.339 -4.566 1.00 0.00 O ATOM 273 CB CYS A 20 17.615 2.677 -3.494 1.00 0.00 C ATOM 274 SG CYS A 20 19.090 3.712 -3.398 1.00 0.00 S ATOM 0 H CYS A 20 15.580 1.309 -3.516 1.00 0.00 H new ATOM 0 HA CYS A 20 16.536 3.476 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.862 1.703 -3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.387 2.518 -4.548 1.00 0.00 H new ATOM 279 N ARG A 21 16.096 5.547 -2.894 1.00 0.00 N ATOM 280 CA ARG A 21 15.659 6.875 -3.423 1.00 0.00 C ATOM 281 C ARG A 21 16.948 7.619 -3.817 1.00 0.00 C ATOM 282 O ARG A 21 17.422 8.485 -3.106 1.00 0.00 O ATOM 283 CB ARG A 21 14.902 7.681 -2.321 1.00 0.00 C ATOM 284 CG ARG A 21 13.668 6.954 -1.704 1.00 0.00 C ATOM 285 CD ARG A 21 12.502 6.741 -2.700 1.00 0.00 C ATOM 286 NE ARG A 21 12.905 5.796 -3.785 1.00 0.00 N ATOM 287 CZ ARG A 21 12.263 5.744 -4.927 1.00 0.00 C ATOM 288 NH1 ARG A 21 11.243 6.528 -5.157 1.00 0.00 N ATOM 289 NH2 ARG A 21 12.669 4.889 -5.825 1.00 0.00 N ATOM 0 H ARG A 21 16.614 5.598 -2.017 1.00 0.00 H new ATOM 0 HA ARG A 21 14.981 6.758 -4.268 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.602 7.919 -1.520 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.571 8.628 -2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.985 5.985 -1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.306 7.532 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.633 6.348 -2.172 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.207 7.697 -3.133 1.00 0.00 H new ATOM 0 HE ARG A 21 13.700 5.175 -3.633 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.938 7.190 -4.444 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.752 6.478 -6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.466 4.284 -5.629 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.189 4.826 -6.723 1.00 0.00 H new ATOM 303 N SER A 22 17.465 7.206 -4.949 1.00 0.00 N ATOM 304 CA SER A 22 18.709 7.747 -5.588 1.00 0.00 C ATOM 305 C SER A 22 19.921 7.713 -4.656 1.00 0.00 C ATOM 306 O SER A 22 20.932 8.334 -4.926 1.00 0.00 O ATOM 307 CB SER A 22 18.457 9.219 -6.083 1.00 0.00 C ATOM 308 OG SER A 22 18.186 10.024 -4.946 1.00 0.00 O ATOM 0 H SER A 22 17.039 6.457 -5.495 1.00 0.00 H new ATOM 0 HA SER A 22 18.940 7.099 -6.433 1.00 0.00 H new ATOM 0 HB2 SER A 22 19.329 9.596 -6.618 1.00 0.00 H new ATOM 0 HB3 SER A 22 17.619 9.249 -6.779 1.00 0.00 H new ATOM 0 HG SER A 22 18.276 9.483 -4.134 1.00 0.00 H new ATOM 314 N GLY A 23 19.772 6.977 -3.583 1.00 0.00 N ATOM 315 CA GLY A 23 20.881 6.855 -2.595 1.00 0.00 C ATOM 316 C GLY A 23 20.444 6.709 -1.132 1.00 0.00 C ATOM 317 O GLY A 23 21.247 6.308 -0.310 1.00 0.00 O ATOM 0 H GLY A 23 18.927 6.455 -3.351 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.490 5.992 -2.863 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.519 7.734 -2.680 1.00 0.00 H new ATOM 321 N LYS A 24 19.205 7.025 -0.838 1.00 0.00 N ATOM 322 CA LYS A 24 18.700 6.908 0.574 1.00 0.00 C ATOM 323 C LYS A 24 17.418 6.083 0.531 1.00 0.00 C ATOM 324 O LYS A 24 16.589 6.328 -0.320 1.00 0.00 O ATOM 325 CB LYS A 24 18.404 8.309 1.141 1.00 0.00 C ATOM 326 CG LYS A 24 19.706 9.147 1.178 1.00 0.00 C ATOM 327 CD LYS A 24 19.442 10.567 1.739 1.00 0.00 C ATOM 328 CE LYS A 24 18.933 10.514 3.196 1.00 0.00 C ATOM 329 NZ LYS A 24 18.718 11.898 3.702 1.00 0.00 N ATOM 0 H LYS A 24 18.518 7.360 -1.514 1.00 0.00 H new ATOM 0 HA LYS A 24 19.444 6.432 1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.656 8.809 0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.987 8.224 2.144 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.449 8.642 1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.122 9.221 0.173 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.360 11.154 1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.708 11.076 1.114 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.002 9.949 3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.655 9.994 3.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.375 11.860 4.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.615 12.423 3.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.013 12.379 3.108 1.00 0.00 H new ATOM 343 N CYS A 25 17.251 5.140 1.424 1.00 0.00 N ATOM 344 CA CYS A 25 16.007 4.323 1.383 1.00 0.00 C ATOM 345 C CYS A 25 14.712 5.121 1.546 1.00 0.00 C ATOM 346 O CYS A 25 14.640 6.126 2.225 1.00 0.00 O ATOM 347 CB CYS A 25 16.114 3.267 2.465 1.00 0.00 C ATOM 348 SG CYS A 25 17.491 2.115 2.287 1.00 0.00 S ATOM 0 H CYS A 25 17.911 4.905 2.166 1.00 0.00 H new ATOM 0 HA CYS A 25 15.937 3.884 0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.203 3.767 3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.185 2.697 2.486 1.00 0.00 H new HETATM 353 N NH2 A 26 13.670 4.677 0.906 1.00 0.00 N TER 356 NH2 A 26