USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 180 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 17 SER OG : rot 96:sc= 0.513 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0.469 USER MOD Set 2.1: A 6 GLN : amide:sc= 0.641 K(o=0.84,f=-0.21!) USER MOD Set 2.2: A 7 SER OG : rot -80:sc= 0.2 USER MOD Single : A 1 CYS N :NH3+ -147:sc= 0.364 (180deg=0.0201) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 152:sc= -0.078 (180deg=-0.589) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -77:sc= 0.316 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -61:sc= 1.22 USER MOD Single : A 25 LYS NZ :NH3+ -139:sc= -0.0302 (180deg=-0.547) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 12.031 -0.674 8.080 1.00 0.00 N ATOM 2 CA CYS A 1 10.627 -0.282 7.779 1.00 0.00 C ATOM 3 C CYS A 1 10.604 0.972 6.887 1.00 0.00 C ATOM 4 O CYS A 1 11.647 1.512 6.570 1.00 0.00 O ATOM 5 CB CYS A 1 9.892 -0.010 9.099 1.00 0.00 C ATOM 6 SG CYS A 1 10.705 0.972 10.388 1.00 0.00 S ATOM 0 H1 CYS A 1 12.093 -1.709 8.162 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.654 -0.349 7.313 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.329 -0.238 8.976 1.00 0.00 H new ATOM 0 HA CYS A 1 10.128 -1.090 7.244 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.953 0.486 8.854 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.637 -0.976 9.536 1.00 0.00 H new ATOM 13 N LYS A 2 9.423 1.405 6.508 1.00 0.00 N ATOM 14 CA LYS A 2 9.306 2.620 5.633 1.00 0.00 C ATOM 15 C LYS A 2 9.089 3.881 6.481 1.00 0.00 C ATOM 16 O LYS A 2 8.389 3.858 7.473 1.00 0.00 O ATOM 17 CB LYS A 2 8.113 2.464 4.646 1.00 0.00 C ATOM 18 CG LYS A 2 7.994 1.027 4.085 1.00 0.00 C ATOM 19 CD LYS A 2 9.031 0.805 2.966 1.00 0.00 C ATOM 20 CE LYS A 2 8.890 -0.631 2.435 1.00 0.00 C ATOM 21 NZ LYS A 2 9.926 -0.892 1.396 1.00 0.00 N ATOM 0 H LYS A 2 8.536 0.971 6.766 1.00 0.00 H new ATOM 0 HA LYS A 2 10.235 2.718 5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.187 2.730 5.155 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.235 3.164 3.820 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.150 0.303 4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.989 0.862 3.697 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.875 1.522 2.160 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.039 0.969 3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.996 -1.343 3.254 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.895 -0.776 2.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.825 -1.864 1.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.805 -0.222 0.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.872 -0.772 1.811 1.00 0.00 H new ATOM 35 N LEU A 3 9.703 4.953 6.054 1.00 0.00 N ATOM 36 CA LEU A 3 9.592 6.259 6.770 1.00 0.00 C ATOM 37 C LEU A 3 8.230 6.899 6.434 1.00 0.00 C ATOM 38 O LEU A 3 7.720 6.698 5.350 1.00 0.00 O ATOM 39 CB LEU A 3 10.796 7.114 6.291 1.00 0.00 C ATOM 40 CG LEU A 3 10.997 8.441 7.078 1.00 0.00 C ATOM 41 CD1 LEU A 3 9.977 9.503 6.615 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.916 8.223 8.610 1.00 0.00 C ATOM 0 H LEU A 3 10.290 4.979 5.220 1.00 0.00 H new ATOM 0 HA LEU A 3 9.628 6.160 7.855 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.704 6.517 6.372 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.662 7.349 5.235 1.00 0.00 H new ATOM 0 HG LEU A 3 12.001 8.805 6.860 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.132 10.425 7.176 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.113 9.698 5.551 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.965 9.137 6.791 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.062 9.175 9.121 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.938 7.818 8.869 1.00 0.00 H new ATOM 0 HD23 LEU A 3 11.692 7.523 8.919 1.00 0.00 H new ATOM 54 N LYS A 4 7.674 7.645 7.361 1.00 0.00 N ATOM 55 CA LYS A 4 6.350 8.305 7.113 1.00 0.00 C ATOM 56 C LYS A 4 6.497 9.259 5.914 1.00 0.00 C ATOM 57 O LYS A 4 7.117 10.302 6.004 1.00 0.00 O ATOM 58 CB LYS A 4 5.933 9.077 8.387 1.00 0.00 C ATOM 59 CG LYS A 4 4.443 9.507 8.286 1.00 0.00 C ATOM 60 CD LYS A 4 3.500 8.323 8.643 1.00 0.00 C ATOM 61 CE LYS A 4 3.292 8.241 10.168 1.00 0.00 C ATOM 62 NZ LYS A 4 2.534 9.433 10.644 1.00 0.00 N ATOM 0 H LYS A 4 8.080 7.825 8.279 1.00 0.00 H new ATOM 0 HA LYS A 4 5.580 7.568 6.885 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.080 8.450 9.266 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.566 9.956 8.513 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.255 10.343 8.959 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.229 9.857 7.276 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.539 8.453 8.145 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.925 7.388 8.277 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.749 7.330 10.421 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.257 8.188 10.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.998 9.184 11.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.199 10.202 10.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.876 9.745 9.902 1.00 0.00 H new ATOM 76 N GLY A 5 5.905 8.844 4.826 1.00 0.00 N ATOM 77 CA GLY A 5 5.938 9.624 3.551 1.00 0.00 C ATOM 78 C GLY A 5 6.650 8.793 2.469 1.00 0.00 C ATOM 79 O GLY A 5 6.988 9.303 1.418 1.00 0.00 O ATOM 0 H GLY A 5 5.383 7.969 4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.924 9.866 3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.459 10.569 3.702 1.00 0.00 H new ATOM 83 N GLN A 6 6.850 7.531 2.771 1.00 0.00 N ATOM 84 CA GLN A 6 7.533 6.582 1.838 1.00 0.00 C ATOM 85 C GLN A 6 6.531 5.699 1.084 1.00 0.00 C ATOM 86 O GLN A 6 5.428 5.468 1.540 1.00 0.00 O ATOM 87 CB GLN A 6 8.501 5.724 2.685 1.00 0.00 C ATOM 88 CG GLN A 6 9.328 4.745 1.822 1.00 0.00 C ATOM 89 CD GLN A 6 10.198 5.528 0.831 1.00 0.00 C ATOM 90 OE1 GLN A 6 10.032 5.443 -0.370 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.137 6.305 1.299 1.00 0.00 N ATOM 0 H GLN A 6 6.558 7.109 3.653 1.00 0.00 H new ATOM 0 HA GLN A 6 8.076 7.139 1.075 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.177 6.379 3.235 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.931 5.161 3.424 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.957 4.126 2.461 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.662 4.072 1.282 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.282 6.381 2.306 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.726 6.836 0.658 1.00 0.00 H new ATOM 100 N SER A 7 6.974 5.237 -0.058 1.00 0.00 N ATOM 101 CA SER A 7 6.151 4.362 -0.940 1.00 0.00 C ATOM 102 C SER A 7 5.649 3.101 -0.212 1.00 0.00 C ATOM 103 O SER A 7 6.429 2.325 0.306 1.00 0.00 O ATOM 104 CB SER A 7 7.012 3.976 -2.155 1.00 0.00 C ATOM 105 OG SER A 7 8.233 3.493 -1.609 1.00 0.00 O ATOM 0 H SER A 7 7.904 5.439 -0.425 1.00 0.00 H new ATOM 0 HA SER A 7 5.261 4.909 -1.251 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.521 3.212 -2.759 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.183 4.834 -2.805 1.00 0.00 H new ATOM 0 HG SER A 7 8.802 4.251 -1.360 1.00 0.00 H new ATOM 111 N CYS A 8 4.348 2.954 -0.203 1.00 0.00 N ATOM 112 CA CYS A 8 3.688 1.783 0.459 1.00 0.00 C ATOM 113 C CYS A 8 2.264 1.616 -0.102 1.00 0.00 C ATOM 114 O CYS A 8 1.892 2.260 -1.063 1.00 0.00 O ATOM 115 CB CYS A 8 3.619 2.038 1.965 1.00 0.00 C ATOM 116 SG CYS A 8 2.709 3.527 2.433 1.00 0.00 S ATOM 0 H CYS A 8 3.700 3.611 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 8 4.260 0.876 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.154 1.177 2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.634 2.110 2.355 1.00 0.00 H new ATOM 121 N ARG A 9 1.518 0.745 0.531 1.00 0.00 N ATOM 122 CA ARG A 9 0.112 0.464 0.119 1.00 0.00 C ATOM 123 C ARG A 9 -0.649 -0.055 1.349 1.00 0.00 C ATOM 124 O ARG A 9 -0.084 -0.738 2.182 1.00 0.00 O ATOM 125 CB ARG A 9 0.126 -0.596 -0.999 1.00 0.00 C ATOM 126 CG ARG A 9 -1.323 -0.909 -1.430 1.00 0.00 C ATOM 127 CD ARG A 9 -1.338 -1.528 -2.838 1.00 0.00 C ATOM 128 NE ARG A 9 -0.725 -2.891 -2.766 1.00 0.00 N ATOM 129 CZ ARG A 9 -0.625 -3.651 -3.829 1.00 0.00 C ATOM 130 NH1 ARG A 9 -1.062 -3.234 -4.987 1.00 0.00 N ATOM 131 NH2 ARG A 9 -0.079 -4.828 -3.692 1.00 0.00 N ATOM 0 H ARG A 9 1.835 0.205 1.336 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.377 1.362 -0.257 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.700 -0.233 -1.852 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.616 -1.504 -0.648 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.781 -1.596 -0.718 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.918 0.004 -1.420 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.360 -1.592 -3.212 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.782 -0.899 -3.534 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.378 -3.236 -1.871 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.485 -2.310 -5.070 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.980 -3.833 -5.809 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.255 -5.132 -2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.014 -5.444 -4.500 1.00 0.00 H new ATOM 145 N LYS A 10 -1.913 0.289 1.425 1.00 0.00 N ATOM 146 CA LYS A 10 -2.766 -0.150 2.568 1.00 0.00 C ATOM 147 C LYS A 10 -2.714 -1.671 2.755 1.00 0.00 C ATOM 148 O LYS A 10 -2.476 -2.401 1.812 1.00 0.00 O ATOM 149 CB LYS A 10 -4.226 0.306 2.300 1.00 0.00 C ATOM 150 CG LYS A 10 -4.599 1.484 3.222 1.00 0.00 C ATOM 151 CD LYS A 10 -4.493 1.037 4.697 1.00 0.00 C ATOM 152 CE LYS A 10 -5.354 1.943 5.590 1.00 0.00 C ATOM 153 NZ LYS A 10 -4.902 1.823 7.005 1.00 0.00 N ATOM 0 H LYS A 10 -2.393 0.863 0.732 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.390 0.304 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.335 0.604 1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.910 -0.526 2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.935 2.328 3.038 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.612 1.823 3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.819 0.002 4.795 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.453 1.076 5.022 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.275 2.978 5.259 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.404 1.661 5.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.485 2.437 7.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.999 0.836 7.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.906 2.113 7.077 1.00 0.00 H new ATOM 167 N THR A 11 -2.940 -2.076 3.981 1.00 0.00 N ATOM 168 CA THR A 11 -2.934 -3.520 4.392 1.00 0.00 C ATOM 169 C THR A 11 -1.501 -4.083 4.477 1.00 0.00 C ATOM 170 O THR A 11 -1.280 -5.076 5.142 1.00 0.00 O ATOM 171 CB THR A 11 -3.810 -4.358 3.368 1.00 0.00 C ATOM 172 OG1 THR A 11 -4.553 -5.240 4.199 1.00 0.00 O ATOM 173 CG2 THR A 11 -3.014 -5.319 2.443 1.00 0.00 C ATOM 0 H THR A 11 -3.138 -1.435 4.750 1.00 0.00 H new ATOM 0 HA THR A 11 -3.365 -3.599 5.390 1.00 0.00 H new ATOM 0 HB THR A 11 -4.349 -3.651 2.737 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.132 -5.803 3.644 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.705 -5.843 1.783 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.306 -4.745 1.846 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.472 -6.044 3.051 1.00 0.00 H new ATOM 181 N SER A 12 -0.573 -3.439 3.809 1.00 0.00 N ATOM 182 CA SER A 12 0.850 -3.899 3.824 1.00 0.00 C ATOM 183 C SER A 12 1.512 -3.524 5.154 1.00 0.00 C ATOM 184 O SER A 12 2.266 -4.299 5.708 1.00 0.00 O ATOM 185 CB SER A 12 1.601 -3.235 2.656 1.00 0.00 C ATOM 186 OG SER A 12 2.817 -3.961 2.555 1.00 0.00 O ATOM 0 H SER A 12 -0.745 -2.605 3.248 1.00 0.00 H new ATOM 0 HA SER A 12 0.885 -4.983 3.715 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.027 -3.292 1.731 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.785 -2.179 2.852 1.00 0.00 H new ATOM 0 HG SER A 12 3.429 -3.674 3.264 1.00 0.00 H new ATOM 192 N TYR A 13 1.194 -2.334 5.609 1.00 0.00 N ATOM 193 CA TYR A 13 1.743 -1.787 6.894 1.00 0.00 C ATOM 194 C TYR A 13 3.272 -1.935 6.981 1.00 0.00 C ATOM 195 O TYR A 13 3.840 -2.043 8.052 1.00 0.00 O ATOM 196 CB TYR A 13 1.055 -2.530 8.064 1.00 0.00 C ATOM 197 CG TYR A 13 -0.476 -2.421 7.935 1.00 0.00 C ATOM 198 CD1 TYR A 13 -1.102 -1.191 7.825 1.00 0.00 C ATOM 199 CD2 TYR A 13 -1.249 -3.565 7.925 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.475 -1.111 7.707 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.620 -3.484 7.809 1.00 0.00 C ATOM 202 CZ TYR A 13 -3.242 -2.258 7.699 1.00 0.00 C ATOM 203 OH TYR A 13 -4.615 -2.185 7.580 1.00 0.00 O ATOM 0 H TYR A 13 0.557 -1.700 5.128 1.00 0.00 H new ATOM 0 HA TYR A 13 1.535 -0.718 6.944 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.354 -3.578 8.065 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.379 -2.106 9.014 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.511 -0.287 7.832 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.775 -4.532 8.009 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.951 -0.146 7.620 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.212 -4.387 7.804 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.993 -3.089 7.592 1.00 0.00 H new ATOM 213 N ASP A 14 3.889 -1.931 5.824 1.00 0.00 N ATOM 214 CA ASP A 14 5.377 -2.063 5.724 1.00 0.00 C ATOM 215 C ASP A 14 6.079 -0.885 6.412 1.00 0.00 C ATOM 216 O ASP A 14 7.257 -0.950 6.710 1.00 0.00 O ATOM 217 CB ASP A 14 5.765 -2.116 4.228 1.00 0.00 C ATOM 218 CG ASP A 14 6.194 -3.545 3.854 1.00 0.00 C ATOM 219 OD1 ASP A 14 5.312 -4.389 3.834 1.00 0.00 O ATOM 220 OD2 ASP A 14 7.379 -3.709 3.609 1.00 0.00 O ATOM 0 H ASP A 14 3.414 -1.840 4.926 1.00 0.00 H new ATOM 0 HA ASP A 14 5.694 -2.977 6.227 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.921 -1.807 3.612 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.578 -1.418 4.028 1.00 0.00 H new ATOM 225 N CYS A 15 5.322 0.159 6.643 1.00 0.00 N ATOM 226 CA CYS A 15 5.888 1.364 7.304 1.00 0.00 C ATOM 227 C CYS A 15 6.219 1.101 8.771 1.00 0.00 C ATOM 228 O CYS A 15 5.698 0.199 9.400 1.00 0.00 O ATOM 229 CB CYS A 15 4.875 2.511 7.197 1.00 0.00 C ATOM 230 SG CYS A 15 3.849 2.584 5.709 1.00 0.00 S ATOM 0 H CYS A 15 4.334 0.224 6.400 1.00 0.00 H new ATOM 0 HA CYS A 15 6.818 1.629 6.801 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.212 2.455 8.060 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.422 3.451 7.275 1.00 0.00 H new ATOM 235 N CYS A 16 7.101 1.937 9.241 1.00 0.00 N ATOM 236 CA CYS A 16 7.596 1.903 10.647 1.00 0.00 C ATOM 237 C CYS A 16 6.419 2.004 11.606 1.00 0.00 C ATOM 238 O CYS A 16 6.194 1.157 12.447 1.00 0.00 O ATOM 239 CB CYS A 16 8.533 3.051 10.797 1.00 0.00 C ATOM 240 SG CYS A 16 10.153 2.878 10.005 1.00 0.00 S ATOM 0 H CYS A 16 7.519 2.679 8.679 1.00 0.00 H new ATOM 0 HA CYS A 16 8.112 0.971 10.877 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.050 3.941 10.395 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.690 3.227 11.861 1.00 0.00 H new ATOM 245 N SER A 17 5.714 3.081 11.405 1.00 0.00 N ATOM 246 CA SER A 17 4.500 3.387 12.224 1.00 0.00 C ATOM 247 C SER A 17 3.374 2.385 11.881 1.00 0.00 C ATOM 248 O SER A 17 2.349 2.362 12.534 1.00 0.00 O ATOM 249 CB SER A 17 4.044 4.823 11.912 1.00 0.00 C ATOM 250 OG SER A 17 3.823 4.835 10.506 1.00 0.00 O ATOM 0 H SER A 17 5.930 3.779 10.693 1.00 0.00 H new ATOM 0 HA SER A 17 4.733 3.299 13.285 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.135 5.077 12.458 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.803 5.551 12.200 1.00 0.00 H new ATOM 0 HG SER A 17 2.874 4.674 10.323 1.00 0.00 H new ATOM 256 N GLY A 18 3.612 1.593 10.861 1.00 0.00 N ATOM 257 CA GLY A 18 2.624 0.570 10.407 1.00 0.00 C ATOM 258 C GLY A 18 1.341 1.227 9.904 1.00 0.00 C ATOM 259 O GLY A 18 0.259 0.732 10.153 1.00 0.00 O ATOM 0 H GLY A 18 4.472 1.617 10.313 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.062 -0.035 9.613 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.391 -0.105 11.230 1.00 0.00 H new ATOM 263 N SER A 19 1.512 2.324 9.212 1.00 0.00 N ATOM 264 CA SER A 19 0.337 3.067 8.662 1.00 0.00 C ATOM 265 C SER A 19 0.627 3.615 7.267 1.00 0.00 C ATOM 266 O SER A 19 1.616 4.283 7.030 1.00 0.00 O ATOM 267 CB SER A 19 -0.050 4.257 9.584 1.00 0.00 C ATOM 268 OG SER A 19 0.920 4.325 10.623 1.00 0.00 O ATOM 0 H SER A 19 2.420 2.740 9.003 1.00 0.00 H new ATOM 0 HA SER A 19 -0.487 2.356 8.608 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.072 5.189 9.019 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.047 4.112 9.999 1.00 0.00 H new ATOM 0 HG SER A 19 0.705 5.069 11.223 1.00 0.00 H new ATOM 274 N CYS A 20 -0.293 3.288 6.401 1.00 0.00 N ATOM 275 CA CYS A 20 -0.245 3.702 4.967 1.00 0.00 C ATOM 276 C CYS A 20 -1.677 3.968 4.488 1.00 0.00 C ATOM 277 O CYS A 20 -2.620 3.479 5.078 1.00 0.00 O ATOM 278 CB CYS A 20 0.381 2.576 4.127 1.00 0.00 C ATOM 279 SG CYS A 20 0.761 2.994 2.409 1.00 0.00 S ATOM 0 H CYS A 20 -1.111 2.727 6.639 1.00 0.00 H new ATOM 0 HA CYS A 20 0.358 4.603 4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.301 2.253 4.615 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.299 1.724 4.132 1.00 0.00 H new ATOM 284 N GLY A 21 -1.793 4.736 3.433 1.00 0.00 N ATOM 285 CA GLY A 21 -3.143 5.067 2.871 1.00 0.00 C ATOM 286 C GLY A 21 -3.189 6.510 2.364 1.00 0.00 C ATOM 287 O GLY A 21 -4.248 7.099 2.259 1.00 0.00 O ATOM 0 H GLY A 21 -1.007 5.151 2.933 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.378 4.384 2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.905 4.923 3.637 1.00 0.00 H new ATOM 291 N ARG A 22 -2.026 7.030 2.068 1.00 0.00 N ATOM 292 CA ARG A 22 -1.890 8.428 1.557 1.00 0.00 C ATOM 293 C ARG A 22 -1.836 8.389 0.021 1.00 0.00 C ATOM 294 O ARG A 22 -1.176 9.192 -0.609 1.00 0.00 O ATOM 295 CB ARG A 22 -0.604 9.026 2.161 1.00 0.00 C ATOM 296 CG ARG A 22 -0.669 9.050 3.710 1.00 0.00 C ATOM 297 CD ARG A 22 -1.692 10.096 4.195 1.00 0.00 C ATOM 298 NE ARG A 22 -3.049 9.466 4.184 1.00 0.00 N ATOM 299 CZ ARG A 22 -4.140 10.181 4.315 1.00 0.00 C ATOM 300 NH1 ARG A 22 -4.071 11.478 4.465 1.00 0.00 N ATOM 301 NH2 ARG A 22 -5.287 9.561 4.293 1.00 0.00 N ATOM 0 H ARG A 22 -1.142 6.531 2.162 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.737 9.051 1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.258 8.441 1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.460 10.039 1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.945 8.064 4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.316 9.281 4.117 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.440 10.437 5.199 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.675 10.973 3.547 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.127 8.455 4.072 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.163 11.942 4.481 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.925 12.026 4.566 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.317 8.548 4.176 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.154 10.089 4.392 1.00 0.00 H new ATOM 315 N SER A 23 -2.552 7.424 -0.503 1.00 0.00 N ATOM 316 CA SER A 23 -2.685 7.153 -1.976 1.00 0.00 C ATOM 317 C SER A 23 -1.379 6.605 -2.578 1.00 0.00 C ATOM 318 O SER A 23 -1.096 6.781 -3.749 1.00 0.00 O ATOM 319 CB SER A 23 -3.139 8.486 -2.698 1.00 0.00 C ATOM 320 OG SER A 23 -1.972 9.210 -3.068 1.00 0.00 O ATOM 0 H SER A 23 -3.085 6.770 0.070 1.00 0.00 H new ATOM 0 HA SER A 23 -3.439 6.381 -2.129 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.739 8.256 -3.579 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.763 9.084 -2.034 1.00 0.00 H new ATOM 0 HG SER A 23 -1.461 9.440 -2.264 1.00 0.00 H new ATOM 326 N GLY A 24 -0.629 5.944 -1.733 1.00 0.00 N ATOM 327 CA GLY A 24 0.675 5.338 -2.141 1.00 0.00 C ATOM 328 C GLY A 24 1.803 5.755 -1.192 1.00 0.00 C ATOM 329 O GLY A 24 2.950 5.436 -1.440 1.00 0.00 O ATOM 0 H GLY A 24 -0.872 5.796 -0.754 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.587 4.252 -2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.919 5.646 -3.158 1.00 0.00 H new ATOM 333 N LYS A 25 1.449 6.455 -0.140 1.00 0.00 N ATOM 334 CA LYS A 25 2.462 6.921 0.860 1.00 0.00 C ATOM 335 C LYS A 25 2.127 6.434 2.281 1.00 0.00 C ATOM 336 O LYS A 25 0.990 6.143 2.605 1.00 0.00 O ATOM 337 CB LYS A 25 2.521 8.487 0.768 1.00 0.00 C ATOM 338 CG LYS A 25 2.870 9.129 2.106 1.00 0.00 C ATOM 339 CD LYS A 25 2.882 10.678 1.990 1.00 0.00 C ATOM 340 CE LYS A 25 3.981 11.166 1.019 1.00 0.00 C ATOM 341 NZ LYS A 25 3.392 11.421 -0.326 1.00 0.00 N ATOM 0 H LYS A 25 0.489 6.726 0.070 1.00 0.00 H new ATOM 0 HA LYS A 25 3.441 6.498 0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.262 8.778 0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.558 8.866 0.425 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.146 8.822 2.861 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.847 8.777 2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.909 11.025 1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.045 11.116 2.975 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.440 12.077 1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.771 10.418 0.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.041 11.074 -1.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.482 10.925 -0.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.241 12.442 -0.451 1.00 0.00 H new ATOM 355 N CYS A 26 3.169 6.370 3.076 1.00 0.00 N ATOM 356 CA CYS A 26 3.049 5.920 4.495 1.00 0.00 C ATOM 357 C CYS A 26 2.577 7.066 5.390 1.00 0.00 C ATOM 358 O CYS A 26 3.174 8.122 5.449 1.00 0.00 O ATOM 359 CB CYS A 26 4.414 5.418 4.984 1.00 0.00 C ATOM 360 SG CYS A 26 4.925 3.762 4.474 1.00 0.00 S ATOM 0 H CYS A 26 4.117 6.617 2.792 1.00 0.00 H new ATOM 0 HA CYS A 26 2.315 5.116 4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.173 6.123 4.645 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.413 5.449 6.074 1.00 0.00 H new