USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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+ -136:sc= 0.212 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0177) USER MOD Single : A 9 SER OG : rot 66:sc= 1.1 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 73:sc= 0.449 USER MOD Single : A 17 THR OG1 : rot -53:sc= 0.745 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -155:sc= 0.117 (180deg=-0.435) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 15.118 27.768 -2.970 1.00 0.00 N ATOM 2 CA CYS A 1 15.384 26.718 -3.992 1.00 0.00 C ATOM 3 C CYS A 1 14.174 26.583 -4.932 1.00 0.00 C ATOM 4 O CYS A 1 13.270 27.395 -4.883 1.00 0.00 O ATOM 5 CB CYS A 1 15.668 25.387 -3.269 1.00 0.00 C ATOM 6 SG CYS A 1 14.450 24.740 -2.097 1.00 0.00 S ATOM 0 H1 CYS A 1 15.960 28.369 -2.862 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.313 28.352 -3.274 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.895 27.318 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 1 16.250 26.991 -4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.824 24.626 -4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.611 25.499 -2.734 1.00 0.00 H new ATOM 13 N LYS A 2 14.190 25.567 -5.762 1.00 0.00 N ATOM 14 CA LYS A 2 13.068 25.333 -6.728 1.00 0.00 C ATOM 15 C LYS A 2 12.403 23.966 -6.518 1.00 0.00 C ATOM 16 O LYS A 2 13.025 23.019 -6.082 1.00 0.00 O ATOM 17 CB LYS A 2 13.631 25.435 -8.164 1.00 0.00 C ATOM 18 CG LYS A 2 13.567 26.904 -8.653 1.00 0.00 C ATOM 19 CD LYS A 2 12.102 27.316 -8.965 1.00 0.00 C ATOM 20 CE LYS A 2 11.726 28.565 -8.149 1.00 0.00 C ATOM 21 NZ LYS A 2 10.289 28.895 -8.367 1.00 0.00 N ATOM 0 H LYS A 2 14.943 24.881 -5.812 1.00 0.00 H new ATOM 0 HA LYS A 2 12.300 26.089 -6.561 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.661 25.080 -8.186 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.059 24.794 -8.835 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.981 27.564 -7.891 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.181 27.022 -9.546 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.991 27.519 -10.030 1.00 0.00 H new ATOM 0 HD3 LYS A 2 11.425 26.496 -8.725 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.912 28.388 -7.090 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.351 29.407 -8.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.039 29.739 -7.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.125 29.081 -9.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.699 28.095 -8.062 1.00 0.00 H new ATOM 35 N GLY A 3 11.138 23.923 -6.850 1.00 0.00 N ATOM 36 CA GLY A 3 10.327 22.673 -6.712 1.00 0.00 C ATOM 37 C GLY A 3 10.378 21.793 -7.967 1.00 0.00 C ATOM 38 O GLY A 3 11.001 22.132 -8.956 1.00 0.00 O ATOM 0 H GLY A 3 10.621 24.720 -7.220 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.690 22.102 -5.858 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.291 22.938 -6.501 1.00 0.00 H new ATOM 42 N LYS A 4 9.704 20.675 -7.874 1.00 0.00 N ATOM 43 CA LYS A 4 9.654 19.704 -9.012 1.00 0.00 C ATOM 44 C LYS A 4 9.090 20.330 -10.300 1.00 0.00 C ATOM 45 O LYS A 4 8.176 21.130 -10.259 1.00 0.00 O ATOM 46 CB LYS A 4 8.786 18.488 -8.594 1.00 0.00 C ATOM 47 CG LYS A 4 7.393 18.933 -8.084 1.00 0.00 C ATOM 48 CD LYS A 4 6.560 17.682 -7.737 1.00 0.00 C ATOM 49 CE LYS A 4 5.269 18.107 -7.019 1.00 0.00 C ATOM 50 NZ LYS A 4 4.426 16.908 -6.748 1.00 0.00 N ATOM 0 H LYS A 4 9.179 20.389 -7.048 1.00 0.00 H new ATOM 0 HA LYS A 4 10.675 19.393 -9.233 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.666 17.816 -9.444 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.298 17.926 -7.813 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.500 19.569 -7.206 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.885 19.524 -8.846 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.318 17.130 -8.645 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.139 17.012 -7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.511 18.612 -6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.718 18.820 -7.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.554 17.199 -6.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.183 16.444 -7.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.952 16.243 -6.146 1.00 0.00 H new ATOM 64 N GLY A 5 9.672 19.933 -11.405 1.00 0.00 N ATOM 65 CA GLY A 5 9.251 20.438 -12.747 1.00 0.00 C ATOM 66 C GLY A 5 9.520 21.937 -12.924 1.00 0.00 C ATOM 67 O GLY A 5 9.039 22.529 -13.871 1.00 0.00 O ATOM 0 H GLY A 5 10.441 19.263 -11.432 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.780 19.884 -13.522 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.187 20.245 -12.887 1.00 0.00 H new ATOM 71 N ALA A 6 10.278 22.509 -12.020 1.00 0.00 N ATOM 72 CA ALA A 6 10.591 23.969 -12.116 1.00 0.00 C ATOM 73 C ALA A 6 11.666 24.223 -13.173 1.00 0.00 C ATOM 74 O ALA A 6 12.415 23.330 -13.523 1.00 0.00 O ATOM 75 CB ALA A 6 11.081 24.465 -10.761 1.00 0.00 C ATOM 0 H ALA A 6 10.693 22.029 -11.221 1.00 0.00 H new ATOM 0 HA ALA A 6 9.688 24.505 -12.406 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.311 25.529 -10.824 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.305 24.305 -10.013 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.978 23.916 -10.475 1.00 0.00 H new ATOM 81 N LYS A 7 11.706 25.441 -13.648 1.00 0.00 N ATOM 82 CA LYS A 7 12.709 25.823 -14.686 1.00 0.00 C ATOM 83 C LYS A 7 14.117 25.853 -14.070 1.00 0.00 C ATOM 84 O LYS A 7 14.583 26.877 -13.607 1.00 0.00 O ATOM 85 CB LYS A 7 12.327 27.215 -15.252 1.00 0.00 C ATOM 86 CG LYS A 7 11.173 27.077 -16.274 1.00 0.00 C ATOM 87 CD LYS A 7 11.673 26.357 -17.558 1.00 0.00 C ATOM 88 CE LYS A 7 10.865 26.837 -18.777 1.00 0.00 C ATOM 89 NZ LYS A 7 11.356 28.173 -19.220 1.00 0.00 N ATOM 0 H LYS A 7 11.081 26.193 -13.358 1.00 0.00 H new ATOM 0 HA LYS A 7 12.711 25.092 -15.494 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.026 27.876 -14.439 1.00 0.00 H new ATOM 0 HB3 LYS A 7 13.194 27.672 -15.730 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.351 26.515 -15.831 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.784 28.063 -16.529 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.733 26.561 -17.710 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.569 25.278 -17.444 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.958 26.118 -19.591 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.807 26.895 -18.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.581 28.693 -19.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.693 28.710 -18.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.137 28.049 -19.896 1.00 0.00 H new ATOM 103 N CYS A 8 14.749 24.704 -14.084 1.00 0.00 N ATOM 104 CA CYS A 8 16.126 24.577 -13.520 1.00 0.00 C ATOM 105 C CYS A 8 17.170 24.960 -14.580 1.00 0.00 C ATOM 106 O CYS A 8 16.841 25.551 -15.590 1.00 0.00 O ATOM 107 CB CYS A 8 16.337 23.133 -13.064 1.00 0.00 C ATOM 108 SG CYS A 8 17.011 21.917 -14.220 1.00 0.00 S ATOM 0 H CYS A 8 14.363 23.841 -14.467 1.00 0.00 H new ATOM 0 HA CYS A 8 16.241 25.250 -12.671 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.997 23.159 -12.197 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.374 22.756 -12.720 1.00 0.00 H new ATOM 113 N SER A 9 18.402 24.607 -14.314 1.00 0.00 N ATOM 114 CA SER A 9 19.518 24.917 -15.263 1.00 0.00 C ATOM 115 C SER A 9 20.713 24.005 -14.970 1.00 0.00 C ATOM 116 O SER A 9 20.997 23.697 -13.828 1.00 0.00 O ATOM 117 CB SER A 9 19.973 26.408 -15.125 1.00 0.00 C ATOM 118 OG SER A 9 19.278 26.961 -14.015 1.00 0.00 O ATOM 0 H SER A 9 18.687 24.111 -13.469 1.00 0.00 H new ATOM 0 HA SER A 9 19.156 24.750 -16.278 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.051 26.468 -14.973 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.748 26.964 -16.035 1.00 0.00 H new ATOM 0 HG SER A 9 19.571 26.518 -13.192 1.00 0.00 H new ATOM 124 N ARG A 10 21.378 23.602 -16.023 1.00 0.00 N ATOM 125 CA ARG A 10 22.572 22.708 -15.888 1.00 0.00 C ATOM 126 C ARG A 10 23.672 23.430 -15.102 1.00 0.00 C ATOM 127 O ARG A 10 24.475 22.806 -14.439 1.00 0.00 O ATOM 128 CB ARG A 10 23.099 22.344 -17.286 1.00 0.00 C ATOM 129 CG ARG A 10 22.014 21.585 -18.070 1.00 0.00 C ATOM 130 CD ARG A 10 22.552 21.195 -19.459 1.00 0.00 C ATOM 131 NE ARG A 10 21.393 21.136 -20.400 1.00 0.00 N ATOM 132 CZ ARG A 10 21.518 20.667 -21.617 1.00 0.00 C ATOM 133 NH1 ARG A 10 22.672 20.233 -22.048 1.00 0.00 N ATOM 134 NH2 ARG A 10 20.457 20.649 -22.376 1.00 0.00 N ATOM 0 H ARG A 10 21.143 23.857 -16.982 1.00 0.00 H new ATOM 0 HA ARG A 10 22.285 21.801 -15.357 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.384 23.248 -17.824 1.00 0.00 H new ATOM 0 HB3 ARG A 10 23.995 21.729 -17.198 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.714 20.692 -17.522 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.126 22.208 -18.175 1.00 0.00 H new ATOM 0 HD2 ARG A 10 23.286 21.924 -19.803 1.00 0.00 H new ATOM 0 HD3 ARG A 10 23.058 20.230 -19.415 1.00 0.00 H new ATOM 0 HE ARG A 10 20.481 21.469 -20.087 1.00 0.00 H new ATOM 0 HH11 ARG A 10 23.487 20.257 -21.435 1.00 0.00 H new ATOM 0 HH12 ARG A 10 22.758 19.870 -22.997 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.567 20.993 -22.016 1.00 0.00 H new ATOM 0 HH22 ARG A 10 20.518 20.291 -23.329 1.00 0.00 H new ATOM 148 N LEU A 11 23.664 24.733 -15.215 1.00 0.00 N ATOM 149 CA LEU A 11 24.669 25.589 -14.512 1.00 0.00 C ATOM 150 C LEU A 11 24.110 26.126 -13.194 1.00 0.00 C ATOM 151 O LEU A 11 24.832 26.703 -12.403 1.00 0.00 O ATOM 152 CB LEU A 11 25.062 26.762 -15.445 1.00 0.00 C ATOM 153 CG LEU A 11 23.803 27.600 -15.848 1.00 0.00 C ATOM 154 CD1 LEU A 11 24.139 29.105 -15.779 1.00 0.00 C ATOM 155 CD2 LEU A 11 23.364 27.244 -17.287 1.00 0.00 C ATOM 0 H LEU A 11 22.989 25.251 -15.777 1.00 0.00 H new ATOM 0 HA LEU A 11 25.548 24.988 -14.276 1.00 0.00 H new ATOM 0 HB2 LEU A 11 25.786 27.404 -14.944 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.547 26.373 -16.340 1.00 0.00 H new ATOM 0 HG LEU A 11 22.992 27.370 -15.157 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.261 29.687 -16.060 1.00 0.00 H new ATOM 0 HD12 LEU A 11 24.437 29.365 -14.763 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.956 29.327 -16.465 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.487 27.833 -17.556 1.00 0.00 H new ATOM 0 HD22 LEU A 11 24.176 27.464 -17.980 1.00 0.00 H new ATOM 0 HD23 LEU A 11 23.119 26.183 -17.341 1.00 0.00 H new ATOM 167 N MET A 12 22.833 25.915 -13.005 1.00 0.00 N ATOM 168 CA MET A 12 22.154 26.383 -11.771 1.00 0.00 C ATOM 169 C MET A 12 21.077 25.367 -11.388 1.00 0.00 C ATOM 170 O MET A 12 19.946 25.438 -11.830 1.00 0.00 O ATOM 171 CB MET A 12 21.536 27.785 -12.048 1.00 0.00 C ATOM 172 CG MET A 12 22.302 28.857 -11.256 1.00 0.00 C ATOM 173 SD MET A 12 22.406 28.647 -9.461 1.00 0.00 S ATOM 174 CE MET A 12 20.775 29.309 -9.035 1.00 0.00 C ATOM 0 H MET A 12 22.227 25.430 -13.667 1.00 0.00 H new ATOM 0 HA MET A 12 22.857 26.469 -10.942 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.579 28.007 -13.114 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.484 27.792 -11.763 1.00 0.00 H new ATOM 0 HG2 MET A 12 23.317 28.906 -11.649 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.836 29.822 -11.456 1.00 0.00 H new ATOM 0 HE1 MET A 12 20.637 29.269 -7.955 1.00 0.00 H new ATOM 0 HE2 MET A 12 20.703 30.343 -9.372 1.00 0.00 H new ATOM 0 HE3 MET A 12 20.002 28.714 -9.522 1.00 0.00 H new ATOM 184 N TYR A 13 21.502 24.436 -10.573 1.00 0.00 N ATOM 185 CA TYR A 13 20.598 23.352 -10.071 1.00 0.00 C ATOM 186 C TYR A 13 19.811 23.947 -8.883 1.00 0.00 C ATOM 187 O TYR A 13 19.912 23.506 -7.753 1.00 0.00 O ATOM 188 CB TYR A 13 21.436 22.129 -9.590 1.00 0.00 C ATOM 189 CG TYR A 13 22.663 21.867 -10.475 1.00 0.00 C ATOM 190 CD1 TYR A 13 22.579 21.037 -11.577 1.00 0.00 C ATOM 191 CD2 TYR A 13 23.877 22.453 -10.170 1.00 0.00 C ATOM 192 CE1 TYR A 13 23.691 20.798 -12.356 1.00 0.00 C ATOM 193 CE2 TYR A 13 24.987 22.214 -10.950 1.00 0.00 C ATOM 194 CZ TYR A 13 24.901 21.385 -12.047 1.00 0.00 C ATOM 195 OH TYR A 13 26.016 21.145 -12.827 1.00 0.00 O ATOM 0 H TYR A 13 22.459 24.379 -10.226 1.00 0.00 H new ATOM 0 HA TYR A 13 19.928 23.008 -10.859 1.00 0.00 H new ATOM 0 HB2 TYR A 13 21.763 22.298 -8.564 1.00 0.00 H new ATOM 0 HB3 TYR A 13 20.804 21.241 -9.581 1.00 0.00 H new ATOM 0 HD1 TYR A 13 21.637 20.573 -11.829 1.00 0.00 H new ATOM 0 HD2 TYR A 13 23.956 23.104 -9.312 1.00 0.00 H new ATOM 0 HE1 TYR A 13 23.615 20.147 -13.214 1.00 0.00 H new ATOM 0 HE2 TYR A 13 25.929 22.679 -10.700 1.00 0.00 H new ATOM 0 HH TYR A 13 25.925 21.617 -13.681 1.00 0.00 H new ATOM 205 N ASP A 14 19.039 24.954 -9.204 1.00 0.00 N ATOM 206 CA ASP A 14 18.197 25.672 -8.200 1.00 0.00 C ATOM 207 C ASP A 14 17.304 24.727 -7.396 1.00 0.00 C ATOM 208 O ASP A 14 16.943 25.029 -6.276 1.00 0.00 O ATOM 209 CB ASP A 14 17.339 26.687 -8.927 1.00 0.00 C ATOM 210 CG ASP A 14 17.066 27.907 -8.026 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.309 27.733 -7.083 1.00 0.00 O ATOM 212 OD2 ASP A 14 17.631 28.945 -8.327 1.00 0.00 O ATOM 0 H ASP A 14 18.956 25.319 -10.153 1.00 0.00 H new ATOM 0 HA ASP A 14 18.864 26.159 -7.489 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.840 27.007 -9.841 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.396 26.229 -9.224 1.00 0.00 H new ATOM 217 N CYS A 15 16.988 23.613 -8.008 1.00 0.00 N ATOM 218 CA CYS A 15 16.122 22.585 -7.358 1.00 0.00 C ATOM 219 C CYS A 15 16.604 22.259 -5.939 1.00 0.00 C ATOM 220 O CYS A 15 17.786 22.095 -5.702 1.00 0.00 O ATOM 221 CB CYS A 15 16.139 21.330 -8.226 1.00 0.00 C ATOM 222 SG CYS A 15 16.159 21.575 -10.017 1.00 0.00 S ATOM 0 H CYS A 15 17.300 23.370 -8.948 1.00 0.00 H new ATOM 0 HA CYS A 15 15.107 22.973 -7.270 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.015 20.741 -7.954 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.263 20.732 -7.975 1.00 0.00 H new ATOM 227 N CYS A 16 15.651 22.180 -5.047 1.00 0.00 N ATOM 228 CA CYS A 16 15.934 21.878 -3.616 1.00 0.00 C ATOM 229 C CYS A 16 16.685 20.557 -3.454 1.00 0.00 C ATOM 230 O CYS A 16 17.662 20.479 -2.735 1.00 0.00 O ATOM 231 CB CYS A 16 14.591 21.840 -2.892 1.00 0.00 C ATOM 232 SG CYS A 16 13.520 23.279 -3.136 1.00 0.00 S ATOM 0 H CYS A 16 14.663 22.316 -5.259 1.00 0.00 H new ATOM 0 HA CYS A 16 16.581 22.646 -3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.051 20.950 -3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.779 21.728 -1.824 1.00 0.00 H new ATOM 237 N THR A 17 16.188 19.566 -4.145 1.00 0.00 N ATOM 238 CA THR A 17 16.806 18.204 -4.100 1.00 0.00 C ATOM 239 C THR A 17 17.645 17.924 -5.359 1.00 0.00 C ATOM 240 O THR A 17 17.738 16.801 -5.818 1.00 0.00 O ATOM 241 CB THR A 17 15.633 17.192 -3.923 1.00 0.00 C ATOM 242 OG1 THR A 17 16.246 15.922 -3.743 1.00 0.00 O ATOM 243 CG2 THR A 17 14.768 17.050 -5.199 1.00 0.00 C ATOM 0 H THR A 17 15.369 19.641 -4.748 1.00 0.00 H new ATOM 0 HA THR A 17 17.507 18.114 -3.270 1.00 0.00 H new ATOM 0 HB THR A 17 15.001 17.532 -3.102 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.873 15.754 -4.478 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.967 16.333 -5.018 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.337 18.018 -5.456 1.00 0.00 H new ATOM 0 HG23 THR A 17 15.390 16.699 -6.023 1.00 0.00 H new ATOM 251 N GLY A 18 18.236 18.982 -5.858 1.00 0.00 N ATOM 252 CA GLY A 18 19.103 18.930 -7.086 1.00 0.00 C ATOM 253 C GLY A 18 18.547 17.965 -8.146 1.00 0.00 C ATOM 254 O GLY A 18 19.267 17.169 -8.718 1.00 0.00 O ATOM 0 H GLY A 18 18.152 19.914 -5.452 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.185 19.929 -7.514 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.109 18.619 -6.806 1.00 0.00 H new ATOM 258 N SER A 19 17.264 18.089 -8.357 1.00 0.00 N ATOM 259 CA SER A 19 16.524 17.239 -9.342 1.00 0.00 C ATOM 260 C SER A 19 16.685 17.695 -10.801 1.00 0.00 C ATOM 261 O SER A 19 16.344 16.960 -11.708 1.00 0.00 O ATOM 262 CB SER A 19 15.049 17.270 -8.947 1.00 0.00 C ATOM 263 OG SER A 19 14.748 15.959 -8.491 1.00 0.00 O ATOM 0 H SER A 19 16.677 18.767 -7.871 1.00 0.00 H new ATOM 0 HA SER A 19 16.941 16.233 -9.305 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.868 18.008 -8.166 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.422 17.544 -9.795 1.00 0.00 H new ATOM 0 HG SER A 19 13.807 15.915 -8.219 1.00 0.00 H new ATOM 269 N CYS A 20 17.194 18.890 -10.957 1.00 0.00 N ATOM 270 CA CYS A 20 17.434 19.526 -12.291 1.00 0.00 C ATOM 271 C CYS A 20 17.662 18.552 -13.448 1.00 0.00 C ATOM 272 O CYS A 20 18.580 17.755 -13.432 1.00 0.00 O ATOM 273 CB CYS A 20 18.645 20.461 -12.177 1.00 0.00 C ATOM 274 SG CYS A 20 18.891 21.622 -13.543 1.00 0.00 S ATOM 0 H CYS A 20 17.467 19.481 -10.172 1.00 0.00 H new ATOM 0 HA CYS A 20 16.516 20.059 -12.537 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.550 21.033 -11.254 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.542 19.849 -12.082 1.00 0.00 H new ATOM 279 N ARG A 21 16.792 18.672 -14.416 1.00 0.00 N ATOM 280 CA ARG A 21 16.846 17.813 -15.630 1.00 0.00 C ATOM 281 C ARG A 21 17.021 18.725 -16.846 1.00 0.00 C ATOM 282 O ARG A 21 16.158 18.855 -17.694 1.00 0.00 O ATOM 283 CB ARG A 21 15.531 16.989 -15.724 1.00 0.00 C ATOM 284 CG ARG A 21 15.776 15.734 -16.586 1.00 0.00 C ATOM 285 CD ARG A 21 14.473 14.931 -16.705 1.00 0.00 C ATOM 286 NE ARG A 21 14.779 13.664 -17.441 1.00 0.00 N ATOM 287 CZ ARG A 21 13.860 12.756 -17.653 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.638 12.930 -17.226 1.00 0.00 N ATOM 289 NH2 ARG A 21 14.204 11.678 -18.302 1.00 0.00 N ATOM 0 H ARG A 21 16.028 19.348 -14.413 1.00 0.00 H new ATOM 0 HA ARG A 21 17.681 17.114 -15.587 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.197 16.700 -14.727 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.739 17.596 -16.162 1.00 0.00 H new ATOM 0 HG2 ARG A 21 16.129 16.023 -17.576 1.00 0.00 H new ATOM 0 HG3 ARG A 21 16.555 15.118 -16.137 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.069 14.710 -15.717 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.716 15.508 -17.237 1.00 0.00 H new ATOM 0 HE ARG A 21 15.726 13.504 -17.785 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.391 13.781 -16.721 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.931 12.215 -17.398 1.00 0.00 H new ATOM 0 HH21 ARG A 21 15.164 11.563 -18.627 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.513 10.950 -18.485 1.00 0.00 H new ATOM 303 N SER A 22 18.174 19.348 -16.842 1.00 0.00 N ATOM 304 CA SER A 22 18.594 20.288 -17.931 1.00 0.00 C ATOM 305 C SER A 22 17.523 21.327 -18.274 1.00 0.00 C ATOM 306 O SER A 22 17.404 21.769 -19.402 1.00 0.00 O ATOM 307 CB SER A 22 18.950 19.443 -19.180 1.00 0.00 C ATOM 308 OG SER A 22 20.174 18.812 -18.832 1.00 0.00 O ATOM 0 H SER A 22 18.867 19.240 -16.101 1.00 0.00 H new ATOM 0 HA SER A 22 19.456 20.856 -17.582 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.173 18.711 -19.401 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.061 20.068 -20.066 1.00 0.00 H new ATOM 0 HG SER A 22 20.475 18.249 -19.575 1.00 0.00 H new ATOM 314 N GLY A 23 16.777 21.679 -17.263 1.00 0.00 N ATOM 315 CA GLY A 23 15.685 22.686 -17.433 1.00 0.00 C ATOM 316 C GLY A 23 14.427 22.340 -16.638 1.00 0.00 C ATOM 317 O GLY A 23 13.621 23.218 -16.399 1.00 0.00 O ATOM 0 H GLY A 23 16.876 21.310 -16.317 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.049 23.665 -17.120 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.431 22.763 -18.490 1.00 0.00 H new ATOM 321 N LYS A 24 14.273 21.095 -16.251 1.00 0.00 N ATOM 322 CA LYS A 24 13.055 20.704 -15.463 1.00 0.00 C ATOM 323 C LYS A 24 13.523 19.996 -14.194 1.00 0.00 C ATOM 324 O LYS A 24 14.153 18.965 -14.284 1.00 0.00 O ATOM 325 CB LYS A 24 12.177 19.763 -16.322 1.00 0.00 C ATOM 326 CG LYS A 24 10.983 20.567 -16.887 1.00 0.00 C ATOM 327 CD LYS A 24 9.857 19.602 -17.327 1.00 0.00 C ATOM 328 CE LYS A 24 8.515 20.358 -17.356 1.00 0.00 C ATOM 329 NZ LYS A 24 8.125 20.770 -15.977 1.00 0.00 N ATOM 0 H LYS A 24 14.929 20.338 -16.443 1.00 0.00 H new ATOM 0 HA LYS A 24 12.462 21.579 -15.195 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.764 19.339 -17.136 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.818 18.929 -15.720 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.608 21.256 -16.131 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.308 21.170 -17.735 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.078 19.194 -18.313 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.797 18.759 -16.639 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.598 21.237 -17.996 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.741 19.723 -17.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.092 20.882 -15.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.427 20.042 -15.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.583 21.674 -15.742 1.00 0.00 H new ATOM 343 N CYS A 25 13.207 20.543 -13.046 1.00 0.00 N ATOM 344 CA CYS A 25 13.641 19.904 -11.768 1.00 0.00 C ATOM 345 C CYS A 25 12.998 18.520 -11.542 1.00 0.00 C ATOM 346 O CYS A 25 12.027 18.360 -10.835 1.00 0.00 O ATOM 347 CB CYS A 25 13.292 20.882 -10.636 1.00 0.00 C ATOM 348 SG CYS A 25 14.339 22.343 -10.438 1.00 0.00 S ATOM 0 H CYS A 25 12.668 21.403 -12.940 1.00 0.00 H new ATOM 0 HA CYS A 25 14.713 19.712 -11.800 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.268 21.221 -10.789 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.307 20.328 -9.697 1.00 0.00 H new HETATM 353 N NH2 A 26 13.523 17.480 -12.131 1.00 0.00 N TER 356 NH2 A 26