USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 SER OG : rot -140:sc= 0 USER MOD Set 1.2: A 12 MET CE :methyl -151:sc= 0 (180deg=-0.0693) USER MOD Set 2.1: A 4 LYS NZ :NH3+ -144:sc= -2.06! (180deg=-3.02!) USER MOD Set 2.2: A 17 THR OG1 : rot 180:sc= -0.303! USER MOD Single : A 1 CYS N :NH3+ -116:sc= 0.132 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= -0.0399 (180deg=-0.39) USER MOD Single : A 7 LYS NZ :NH3+ -161:sc= -0.0148 (180deg=-0.179) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0.301 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.186 2.386 -4.487 1.00 0.00 N ATOM 2 CA CYS A 1 10.161 2.083 -3.447 1.00 0.00 C ATOM 3 C CYS A 1 8.998 3.064 -3.573 1.00 0.00 C ATOM 4 O CYS A 1 9.060 4.026 -4.313 1.00 0.00 O ATOM 5 CB CYS A 1 10.789 2.200 -2.060 1.00 0.00 C ATOM 6 SG CYS A 1 11.068 3.937 -1.641 1.00 0.00 S ATOM 0 H1 CYS A 1 11.263 1.582 -5.143 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.905 3.237 -5.014 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.106 2.550 -4.030 1.00 0.00 H new ATOM 0 HA CYS A 1 9.790 1.068 -3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.136 1.740 -1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.733 1.656 -2.034 1.00 0.00 H new ATOM 13 N LYS A 2 7.930 2.825 -2.863 1.00 0.00 N ATOM 14 CA LYS A 2 6.765 3.744 -2.955 1.00 0.00 C ATOM 15 C LYS A 2 6.584 4.503 -1.642 1.00 0.00 C ATOM 16 O LYS A 2 7.183 4.179 -0.636 1.00 0.00 O ATOM 17 CB LYS A 2 5.500 2.940 -3.250 1.00 0.00 C ATOM 18 CG LYS A 2 5.496 2.515 -4.719 1.00 0.00 C ATOM 19 CD LYS A 2 4.984 3.666 -5.588 1.00 0.00 C ATOM 20 CE LYS A 2 4.881 3.202 -7.043 1.00 0.00 C ATOM 21 NZ LYS A 2 3.777 2.210 -7.175 1.00 0.00 N ATOM 0 H LYS A 2 7.815 2.036 -2.226 1.00 0.00 H new ATOM 0 HA LYS A 2 6.945 4.458 -3.759 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.456 2.061 -2.606 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.616 3.539 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.502 2.233 -5.029 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.864 1.637 -4.852 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.009 3.999 -5.232 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.659 4.519 -5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.696 4.056 -7.695 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.824 2.756 -7.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.482 2.150 -8.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.108 1.277 -6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.970 2.510 -6.592 1.00 0.00 H new ATOM 35 N GLY A 3 5.755 5.510 -1.646 1.00 0.00 N ATOM 36 CA GLY A 3 5.524 6.295 -0.400 1.00 0.00 C ATOM 37 C GLY A 3 4.080 6.103 0.062 1.00 0.00 C ATOM 38 O GLY A 3 3.252 5.585 -0.661 1.00 0.00 O ATOM 0 H GLY A 3 5.226 5.824 -2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.213 5.971 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.722 7.351 -0.581 1.00 0.00 H new ATOM 42 N LYS A 4 3.770 6.517 1.260 1.00 0.00 N ATOM 43 CA LYS A 4 2.395 6.363 1.774 1.00 0.00 C ATOM 44 C LYS A 4 1.389 6.826 0.725 1.00 0.00 C ATOM 45 O LYS A 4 1.736 7.479 -0.239 1.00 0.00 O ATOM 46 CB LYS A 4 2.256 7.217 3.024 1.00 0.00 C ATOM 47 CG LYS A 4 2.308 6.318 4.254 1.00 0.00 C ATOM 48 CD LYS A 4 3.757 5.917 4.534 1.00 0.00 C ATOM 49 CE LYS A 4 3.844 5.239 5.903 1.00 0.00 C ATOM 50 NZ LYS A 4 5.080 5.687 6.604 1.00 0.00 N ATOM 0 H LYS A 4 4.424 6.959 1.906 1.00 0.00 H new ATOM 0 HA LYS A 4 2.200 5.316 2.005 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.056 7.956 3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.315 7.767 3.000 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.891 6.839 5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.698 5.429 4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.115 5.240 3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.400 6.797 4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.966 5.486 6.499 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.854 4.156 5.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.474 4.896 7.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.780 6.006 5.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.850 6.472 7.246 1.00 0.00 H new ATOM 64 N GLY A 5 0.146 6.487 0.906 1.00 0.00 N ATOM 65 CA GLY A 5 -0.886 6.901 -0.084 1.00 0.00 C ATOM 66 C GLY A 5 -0.461 6.434 -1.476 1.00 0.00 C ATOM 67 O GLY A 5 -0.940 6.924 -2.480 1.00 0.00 O ATOM 0 H GLY A 5 -0.201 5.942 1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.852 6.470 0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.006 7.984 -0.071 1.00 0.00 H new ATOM 71 N ALA A 6 0.445 5.495 -1.544 1.00 0.00 N ATOM 72 CA ALA A 6 0.915 5.003 -2.870 1.00 0.00 C ATOM 73 C ALA A 6 -0.091 4.026 -3.491 1.00 0.00 C ATOM 74 O ALA A 6 0.237 3.322 -4.426 1.00 0.00 O ATOM 75 CB ALA A 6 2.265 4.305 -2.702 1.00 0.00 C ATOM 0 H ALA A 6 0.880 5.048 -0.737 1.00 0.00 H new ATOM 0 HA ALA A 6 1.014 5.859 -3.537 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.611 3.944 -3.671 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.991 5.010 -2.297 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.157 3.463 -2.019 1.00 0.00 H new ATOM 81 N LYS A 7 -1.306 3.990 -2.997 1.00 0.00 N ATOM 82 CA LYS A 7 -2.348 3.067 -3.562 1.00 0.00 C ATOM 83 C LYS A 7 -1.681 1.799 -4.087 1.00 0.00 C ATOM 84 O LYS A 7 -1.961 1.325 -5.170 1.00 0.00 O ATOM 85 CB LYS A 7 -3.053 3.766 -4.715 1.00 0.00 C ATOM 86 CG LYS A 7 -2.008 4.080 -5.776 1.00 0.00 C ATOM 87 CD LYS A 7 -2.663 4.805 -6.954 1.00 0.00 C ATOM 88 CE LYS A 7 -3.132 3.782 -7.987 1.00 0.00 C ATOM 89 NZ LYS A 7 -1.959 3.280 -8.757 1.00 0.00 N ATOM 0 H LYS A 7 -1.625 4.566 -2.218 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.064 2.806 -2.783 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.836 3.129 -5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.535 4.681 -4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.219 4.700 -5.350 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.539 3.159 -6.120 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.508 5.398 -6.605 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.954 5.497 -7.408 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.636 2.953 -7.491 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.856 4.237 -8.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.286 2.849 -9.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.319 4.072 -8.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.452 2.568 -8.193 1.00 0.00 H new ATOM 103 N CYS A 8 -0.783 1.272 -3.321 1.00 0.00 N ATOM 104 CA CYS A 8 -0.046 0.046 -3.737 1.00 0.00 C ATOM 105 C CYS A 8 -1.071 -1.000 -4.215 1.00 0.00 C ATOM 106 O CYS A 8 -2.263 -0.767 -4.187 1.00 0.00 O ATOM 107 CB CYS A 8 0.804 -0.451 -2.534 1.00 0.00 C ATOM 108 SG CYS A 8 0.450 -2.173 -2.082 1.00 0.00 S ATOM 0 H CYS A 8 -0.519 1.640 -2.407 1.00 0.00 H new ATOM 0 HA CYS A 8 0.637 0.242 -4.564 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.862 -0.355 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.617 0.191 -1.673 1.00 0.00 H new ATOM 113 N SER A 9 -0.619 -2.141 -4.656 1.00 0.00 N ATOM 114 CA SER A 9 -1.565 -3.189 -5.141 1.00 0.00 C ATOM 115 C SER A 9 -1.923 -4.125 -3.992 1.00 0.00 C ATOM 116 O SER A 9 -2.084 -5.315 -4.166 1.00 0.00 O ATOM 117 CB SER A 9 -0.884 -4.000 -6.220 1.00 0.00 C ATOM 118 OG SER A 9 -1.392 -3.627 -7.493 1.00 0.00 O ATOM 0 H SER A 9 0.368 -2.395 -4.702 1.00 0.00 H new ATOM 0 HA SER A 9 -2.466 -2.713 -5.528 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.193 -3.837 -6.186 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.051 -5.063 -6.049 1.00 0.00 H new ATOM 0 HG SER A 9 -1.499 -4.427 -8.049 1.00 0.00 H new ATOM 124 N ARG A 10 -2.039 -3.580 -2.828 1.00 0.00 N ATOM 125 CA ARG A 10 -2.380 -4.390 -1.620 1.00 0.00 C ATOM 126 C ARG A 10 -1.128 -5.117 -1.118 1.00 0.00 C ATOM 127 O ARG A 10 -0.481 -4.677 -0.188 1.00 0.00 O ATOM 128 CB ARG A 10 -3.479 -5.407 -1.961 1.00 0.00 C ATOM 129 CG ARG A 10 -4.012 -6.032 -0.669 1.00 0.00 C ATOM 130 CD ARG A 10 -5.534 -5.890 -0.623 1.00 0.00 C ATOM 131 NE ARG A 10 -6.135 -6.615 -1.777 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.411 -6.893 -1.785 1.00 0.00 C ATOM 133 NH1 ARG A 10 -8.166 -6.542 -0.778 1.00 0.00 N ATOM 134 NH2 ARG A 10 -7.934 -7.524 -2.800 1.00 0.00 N ATOM 0 H ARG A 10 -1.911 -2.584 -2.648 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.747 -3.727 -0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.289 -4.917 -2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.082 -6.182 -2.616 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.733 -7.084 -0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.564 -5.542 0.196 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.919 -6.292 0.314 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.813 -4.837 -0.656 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.548 -6.895 -2.563 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.759 -6.049 0.017 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.162 -6.760 -0.787 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.346 -7.800 -3.587 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.931 -7.741 -2.807 1.00 0.00 H new ATOM 148 N LEU A 11 -0.778 -6.223 -1.717 1.00 0.00 N ATOM 149 CA LEU A 11 0.432 -6.964 -1.264 1.00 0.00 C ATOM 150 C LEU A 11 1.477 -6.965 -2.380 1.00 0.00 C ATOM 151 O LEU A 11 1.627 -7.931 -3.101 1.00 0.00 O ATOM 152 CB LEU A 11 0.041 -8.405 -0.929 1.00 0.00 C ATOM 153 CG LEU A 11 -0.501 -8.486 0.504 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.666 -8.530 1.490 1.00 0.00 C ATOM 155 CD2 LEU A 11 -1.374 -7.261 0.807 1.00 0.00 C ATOM 0 H LEU A 11 -1.278 -6.645 -2.500 1.00 0.00 H new ATOM 0 HA LEU A 11 0.849 -6.482 -0.380 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.714 -8.758 -1.632 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.906 -9.059 -1.036 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.103 -9.389 0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.280 -8.588 2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.282 -9.405 1.285 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.269 -7.628 1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.754 -7.328 1.826 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.778 -6.354 0.701 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.211 -7.229 0.109 1.00 0.00 H new ATOM 167 N MET A 12 2.198 -5.889 -2.531 1.00 0.00 N ATOM 168 CA MET A 12 3.233 -5.831 -3.601 1.00 0.00 C ATOM 169 C MET A 12 4.599 -5.534 -2.975 1.00 0.00 C ATOM 170 O MET A 12 5.620 -5.604 -3.628 1.00 0.00 O ATOM 171 CB MET A 12 2.875 -4.727 -4.598 1.00 0.00 C ATOM 172 CG MET A 12 2.134 -5.336 -5.790 1.00 0.00 C ATOM 173 SD MET A 12 2.461 -4.349 -7.272 1.00 0.00 S ATOM 174 CE MET A 12 1.559 -5.392 -8.445 1.00 0.00 C ATOM 0 H MET A 12 2.115 -5.048 -1.960 1.00 0.00 H new ATOM 0 HA MET A 12 3.273 -6.789 -4.120 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.252 -3.974 -4.115 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.779 -4.222 -4.938 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.458 -6.365 -5.946 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.063 -5.366 -5.589 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.013 -5.305 -9.432 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.601 -6.430 -8.116 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.519 -5.069 -8.494 1.00 0.00 H new ATOM 184 N TYR A 13 4.624 -5.203 -1.712 1.00 0.00 N ATOM 185 CA TYR A 13 5.922 -4.904 -1.045 1.00 0.00 C ATOM 186 C TYR A 13 6.619 -3.751 -1.768 1.00 0.00 C ATOM 187 O TYR A 13 7.718 -3.892 -2.269 1.00 0.00 O ATOM 188 CB TYR A 13 6.815 -6.146 -1.089 1.00 0.00 C ATOM 189 CG TYR A 13 5.995 -7.367 -0.752 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.771 -7.712 0.585 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.459 -8.152 -1.779 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.012 -8.844 0.898 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.698 -9.285 -1.467 1.00 0.00 C ATOM 194 CZ TYR A 13 4.474 -9.632 -0.129 1.00 0.00 C ATOM 195 OH TYR A 13 3.723 -10.748 0.180 1.00 0.00 O ATOM 0 H TYR A 13 3.801 -5.127 -1.114 1.00 0.00 H new ATOM 0 HA TYR A 13 5.738 -4.622 -0.008 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.258 -6.254 -2.079 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.638 -6.041 -0.382 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.184 -7.104 1.376 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.632 -7.884 -2.811 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.840 -9.111 1.930 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.284 -9.892 -2.259 1.00 0.00 H new ATOM 0 HH TYR A 13 3.425 -11.181 -0.647 1.00 0.00 H new ATOM 205 N ASP A 14 5.990 -2.609 -1.828 1.00 0.00 N ATOM 206 CA ASP A 14 6.618 -1.449 -2.520 1.00 0.00 C ATOM 207 C ASP A 14 6.745 -0.276 -1.547 1.00 0.00 C ATOM 208 O ASP A 14 7.541 0.621 -1.744 1.00 0.00 O ATOM 209 CB ASP A 14 5.748 -1.032 -3.707 1.00 0.00 C ATOM 210 CG ASP A 14 5.947 -2.020 -4.858 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.462 -3.097 -4.606 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.580 -1.684 -5.970 1.00 0.00 O ATOM 0 H ASP A 14 5.069 -2.430 -1.428 1.00 0.00 H new ATOM 0 HA ASP A 14 7.609 -1.734 -2.875 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.699 -1.008 -3.412 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.012 -0.025 -4.029 1.00 0.00 H new ATOM 217 N CYS A 15 5.966 -0.272 -0.500 1.00 0.00 N ATOM 218 CA CYS A 15 6.044 0.846 0.480 1.00 0.00 C ATOM 219 C CYS A 15 7.445 0.951 1.041 1.00 0.00 C ATOM 220 O CYS A 15 7.968 0.048 1.664 1.00 0.00 O ATOM 221 CB CYS A 15 5.061 0.619 1.622 1.00 0.00 C ATOM 222 SG CYS A 15 3.402 0.364 0.948 1.00 0.00 S ATOM 0 H CYS A 15 5.280 -0.994 -0.282 1.00 0.00 H new ATOM 0 HA CYS A 15 5.789 1.772 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.364 -0.248 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.064 1.477 2.295 1.00 0.00 H new ATOM 227 N CYS A 16 8.039 2.074 0.822 1.00 0.00 N ATOM 228 CA CYS A 16 9.405 2.326 1.321 1.00 0.00 C ATOM 229 C CYS A 16 9.458 2.074 2.831 1.00 0.00 C ATOM 230 O CYS A 16 10.516 1.900 3.403 1.00 0.00 O ATOM 231 CB CYS A 16 9.738 3.782 1.030 1.00 0.00 C ATOM 232 SG CYS A 16 11.407 3.884 0.348 1.00 0.00 S ATOM 0 H CYS A 16 7.626 2.850 0.304 1.00 0.00 H new ATOM 0 HA CYS A 16 10.121 1.664 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.018 4.198 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.669 4.373 1.943 1.00 0.00 H new ATOM 237 N THR A 17 8.326 2.060 3.483 1.00 0.00 N ATOM 238 CA THR A 17 8.315 1.829 4.956 1.00 0.00 C ATOM 239 C THR A 17 7.601 0.504 5.271 1.00 0.00 C ATOM 240 O THR A 17 8.005 -0.546 4.814 1.00 0.00 O ATOM 241 CB THR A 17 7.593 2.994 5.637 1.00 0.00 C ATOM 242 OG1 THR A 17 7.389 2.686 7.010 1.00 0.00 O ATOM 243 CG2 THR A 17 6.242 3.220 4.958 1.00 0.00 C ATOM 0 H THR A 17 7.409 2.199 3.059 1.00 0.00 H new ATOM 0 HA THR A 17 9.338 1.769 5.328 1.00 0.00 H new ATOM 0 HB THR A 17 8.197 3.897 5.554 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.928 3.432 7.448 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.726 4.049 5.442 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.399 3.454 3.905 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.637 2.317 5.043 1.00 0.00 H new ATOM 251 N GLY A 18 6.549 0.535 6.052 1.00 0.00 N ATOM 252 CA GLY A 18 5.832 -0.727 6.390 1.00 0.00 C ATOM 253 C GLY A 18 5.289 -1.373 5.114 1.00 0.00 C ATOM 254 O GLY A 18 5.995 -1.531 4.137 1.00 0.00 O ATOM 0 H GLY A 18 6.158 1.380 6.468 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.508 -1.415 6.898 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.014 -0.518 7.079 1.00 0.00 H new ATOM 258 N SER A 19 4.041 -1.755 5.115 1.00 0.00 N ATOM 259 CA SER A 19 3.456 -2.395 3.904 1.00 0.00 C ATOM 260 C SER A 19 2.358 -1.501 3.323 1.00 0.00 C ATOM 261 O SER A 19 2.406 -0.291 3.426 1.00 0.00 O ATOM 262 CB SER A 19 2.862 -3.753 4.283 1.00 0.00 C ATOM 263 OG SER A 19 2.637 -4.512 3.104 1.00 0.00 O ATOM 0 H SER A 19 3.401 -1.651 5.903 1.00 0.00 H new ATOM 0 HA SER A 19 4.238 -2.533 3.157 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.540 -4.286 4.949 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.926 -3.615 4.825 1.00 0.00 H new ATOM 0 HG SER A 19 2.258 -5.383 3.343 1.00 0.00 H new ATOM 269 N CYS A 20 1.368 -2.092 2.707 1.00 0.00 N ATOM 270 CA CYS A 20 0.263 -1.287 2.112 1.00 0.00 C ATOM 271 C CYS A 20 -0.917 -1.226 3.086 1.00 0.00 C ATOM 272 O CYS A 20 -1.300 -2.217 3.675 1.00 0.00 O ATOM 273 CB CYS A 20 -0.216 -1.958 0.828 1.00 0.00 C ATOM 274 SG CYS A 20 1.196 -2.358 -0.219 1.00 0.00 S ATOM 0 H CYS A 20 1.278 -3.101 2.590 1.00 0.00 H new ATOM 0 HA CYS A 20 0.630 -0.282 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.771 -2.865 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.899 -1.297 0.295 1.00 0.00 H new ATOM 279 N ARG A 21 -1.514 -0.077 3.238 1.00 0.00 N ATOM 280 CA ARG A 21 -2.682 0.041 4.145 1.00 0.00 C ATOM 281 C ARG A 21 -3.941 0.192 3.294 1.00 0.00 C ATOM 282 O ARG A 21 -4.090 1.143 2.553 1.00 0.00 O ATOM 283 CB ARG A 21 -2.518 1.272 5.027 1.00 0.00 C ATOM 284 CG ARG A 21 -3.742 1.421 5.923 1.00 0.00 C ATOM 285 CD ARG A 21 -4.296 2.841 5.798 1.00 0.00 C ATOM 286 NE ARG A 21 -5.122 2.943 4.561 1.00 0.00 N ATOM 287 CZ ARG A 21 -5.932 3.955 4.393 1.00 0.00 C ATOM 288 NH1 ARG A 21 -6.021 4.883 5.307 1.00 0.00 N ATOM 289 NH2 ARG A 21 -6.653 4.036 3.309 1.00 0.00 N ATOM 0 H ARG A 21 -1.240 0.787 2.770 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.758 -0.845 4.776 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.618 1.180 5.635 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.396 2.162 4.409 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.504 0.696 5.639 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.475 1.213 6.959 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.899 3.086 6.672 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.478 3.561 5.763 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.055 2.221 3.844 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.458 4.819 6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.654 5.672 5.173 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.584 3.311 2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.286 4.825 3.175 1.00 0.00 H new ATOM 303 N SER A 22 -4.839 -0.743 3.382 1.00 0.00 N ATOM 304 CA SER A 22 -6.079 -0.656 2.561 1.00 0.00 C ATOM 305 C SER A 22 -5.694 -0.386 1.104 1.00 0.00 C ATOM 306 O SER A 22 -6.472 0.132 0.328 1.00 0.00 O ATOM 307 CB SER A 22 -6.955 0.485 3.077 1.00 0.00 C ATOM 308 OG SER A 22 -8.316 0.074 3.058 1.00 0.00 O ATOM 0 H SER A 22 -4.771 -1.563 3.985 1.00 0.00 H new ATOM 0 HA SER A 22 -6.632 -1.593 2.629 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.659 0.757 4.090 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.821 1.371 2.457 1.00 0.00 H new ATOM 0 HG SER A 22 -8.882 0.802 3.390 1.00 0.00 H new ATOM 314 N GLY A 23 -4.491 -0.729 0.731 1.00 0.00 N ATOM 315 CA GLY A 23 -4.039 -0.494 -0.669 1.00 0.00 C ATOM 316 C GLY A 23 -3.109 0.711 -0.703 1.00 0.00 C ATOM 317 O GLY A 23 -2.241 0.805 -1.538 1.00 0.00 O ATOM 0 H GLY A 23 -3.798 -1.164 1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.524 -1.376 -1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.899 -0.323 -1.317 1.00 0.00 H new ATOM 321 N LYS A 24 -3.275 1.637 0.195 1.00 0.00 N ATOM 322 CA LYS A 24 -2.387 2.826 0.190 1.00 0.00 C ATOM 323 C LYS A 24 -1.202 2.563 1.107 1.00 0.00 C ATOM 324 O LYS A 24 -1.345 2.076 2.208 1.00 0.00 O ATOM 325 CB LYS A 24 -3.145 4.050 0.689 1.00 0.00 C ATOM 326 CG LYS A 24 -4.199 4.451 -0.344 1.00 0.00 C ATOM 327 CD LYS A 24 -5.271 5.316 0.324 1.00 0.00 C ATOM 328 CE LYS A 24 -5.715 6.415 -0.644 1.00 0.00 C ATOM 329 NZ LYS A 24 -5.436 7.748 -0.041 1.00 0.00 N ATOM 0 H LYS A 24 -3.984 1.622 0.929 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.042 3.012 -0.827 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.621 3.832 1.645 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.454 4.875 0.859 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.731 5.000 -1.161 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.654 3.561 -0.778 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.124 4.701 0.609 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.878 5.759 1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.187 6.315 -1.592 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.779 6.317 -0.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.737 8.496 -0.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.959 7.841 0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.417 7.839 0.143 1.00 0.00 H new ATOM 343 N CYS A 25 -0.036 2.876 0.649 1.00 0.00 N ATOM 344 CA CYS A 25 1.181 2.640 1.472 1.00 0.00 C ATOM 345 C CYS A 25 1.029 3.332 2.826 1.00 0.00 C ATOM 346 O CYS A 25 0.037 3.983 3.088 1.00 0.00 O ATOM 347 CB CYS A 25 2.398 3.210 0.745 1.00 0.00 C ATOM 348 SG CYS A 25 3.133 1.928 -0.300 1.00 0.00 S ATOM 0 H CYS A 25 0.136 3.289 -0.268 1.00 0.00 H new ATOM 0 HA CYS A 25 1.312 1.569 1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.104 4.065 0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.131 3.570 1.467 1.00 0.00 H new