USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 163 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 Single : A 1 GLY N :NH3+ -96:sc= 0.0446 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0893 X(o=-0.089,f=-0.3) USER MOD Single : A 10 SER OG : rot -98:sc= -5.22! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -2.61 K(o=-2.6,f=-15!) USER MOD Single : A 18 HIS : no HD1:sc= -2.09 K(o=-2.1,f=-4.7!) USER MOD Single : A 22 GLN : amide:sc= -0.663 K(o=-0.66,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.725 -5.234 -0.612 1.00 0.00 N ATOM 2 CA GLY A 1 -6.133 -5.246 -1.980 1.00 0.00 C ATOM 3 C GLY A 1 -4.759 -5.918 -1.936 1.00 0.00 C ATOM 4 O GLY A 1 -4.070 -5.881 -0.936 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.363 -6.048 -0.503 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.965 -5.292 0.096 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.260 -4.353 -0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.789 -5.780 -2.667 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.039 -4.227 -2.356 1.00 0.00 H new ATOM 10 N ARG A 2 -4.355 -6.531 -3.013 1.00 0.00 N ATOM 11 CA ARG A 2 -3.026 -7.206 -3.033 1.00 0.00 C ATOM 12 C ARG A 2 -1.992 -6.317 -3.721 1.00 0.00 C ATOM 13 O ARG A 2 -1.286 -6.752 -4.609 1.00 0.00 O ATOM 14 CB ARG A 2 -3.238 -8.481 -3.847 1.00 0.00 C ATOM 15 CG ARG A 2 -3.856 -9.562 -2.960 1.00 0.00 C ATOM 16 CD ARG A 2 -2.796 -10.092 -1.992 1.00 0.00 C ATOM 17 NE ARG A 2 -2.222 -11.289 -2.668 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.273 -11.149 -3.553 1.00 0.00 C ATOM 19 NH1 ARG A 2 -0.207 -10.455 -3.261 1.00 0.00 N ATOM 20 NH2 ARG A 2 -1.390 -11.703 -4.730 1.00 0.00 N ATOM 0 H ARG A 2 -4.887 -6.594 -3.881 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.660 -7.413 -2.028 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.890 -8.277 -4.696 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.287 -8.828 -4.251 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.700 -9.153 -2.404 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.242 -10.375 -3.574 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.029 -9.343 -1.798 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.236 -10.355 -1.030 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.571 -12.220 -2.439 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.116 -10.023 -2.342 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.535 -10.345 -3.952 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.223 -12.245 -4.958 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.648 -11.593 -5.421 1.00 0.00 H new ATOM 34 N ASN A 3 -1.889 -5.079 -3.326 1.00 0.00 N ATOM 35 CA ASN A 3 -0.888 -4.193 -3.982 1.00 0.00 C ATOM 36 C ASN A 3 -0.091 -3.411 -2.941 1.00 0.00 C ATOM 37 O ASN A 3 -0.147 -2.199 -2.905 1.00 0.00 O ATOM 38 CB ASN A 3 -1.667 -3.199 -4.857 1.00 0.00 C ATOM 39 CG ASN A 3 -3.081 -3.714 -5.157 1.00 0.00 C ATOM 40 OD1 ASN A 3 -3.988 -3.524 -4.372 1.00 0.00 O ATOM 41 ND2 ASN A 3 -3.305 -4.360 -6.269 1.00 0.00 N ATOM 0 H ASN A 3 -2.446 -4.647 -2.588 1.00 0.00 H new ATOM 0 HA ASN A 3 -0.191 -4.791 -4.569 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.728 -2.235 -4.351 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.131 -3.035 -5.792 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.242 -4.705 -6.479 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.543 -4.520 -6.928 1.00 0.00 H new ATOM 48 N ASP A 4 0.666 -4.069 -2.107 1.00 0.00 N ATOM 49 CA ASP A 4 1.471 -3.307 -1.112 1.00 0.00 C ATOM 50 C ASP A 4 2.949 -3.410 -1.482 1.00 0.00 C ATOM 51 O ASP A 4 3.730 -4.046 -0.803 1.00 0.00 O ATOM 52 CB ASP A 4 1.186 -3.943 0.247 1.00 0.00 C ATOM 53 CG ASP A 4 -0.247 -3.616 0.672 1.00 0.00 C ATOM 54 OD1 ASP A 4 -1.080 -3.445 -0.203 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.487 -3.540 1.866 1.00 0.00 O ATOM 0 H ASP A 4 0.762 -5.084 -2.070 1.00 0.00 H new ATOM 0 HA ASP A 4 1.215 -2.248 -1.090 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.323 -5.023 0.191 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.891 -3.570 0.990 1.00 0.00 H new ATOM 60 N PRO A 5 3.269 -2.775 -2.576 1.00 0.00 N ATOM 61 CA PRO A 5 4.659 -2.775 -3.099 1.00 0.00 C ATOM 62 C PRO A 5 5.607 -2.059 -2.126 1.00 0.00 C ATOM 63 O PRO A 5 5.903 -2.579 -1.067 1.00 0.00 O ATOM 64 CB PRO A 5 4.529 -2.025 -4.426 1.00 0.00 C ATOM 65 CG PRO A 5 3.317 -1.171 -4.245 1.00 0.00 C ATOM 66 CD PRO A 5 2.368 -1.993 -3.429 1.00 0.00 C ATOM 0 HA PRO A 5 5.080 -3.773 -3.222 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.414 -1.423 -4.632 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.410 -2.713 -5.263 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.566 -0.239 -3.737 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.878 -0.903 -5.206 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.694 -1.369 -2.842 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.746 -2.633 -4.055 1.00 0.00 H new ATOM 74 N CYS A 6 6.081 -0.877 -2.471 1.00 0.00 N ATOM 75 CA CYS A 6 7.009 -0.133 -1.569 1.00 0.00 C ATOM 76 C CYS A 6 7.915 -1.146 -0.837 1.00 0.00 C ATOM 77 O CYS A 6 8.208 -2.182 -1.398 1.00 0.00 O ATOM 78 CB CYS A 6 6.061 0.664 -0.665 1.00 0.00 C ATOM 79 SG CYS A 6 5.181 -0.432 0.465 1.00 0.00 S ATOM 0 H CYS A 6 5.859 -0.400 -3.345 1.00 0.00 H new ATOM 0 HA CYS A 6 7.707 0.545 -2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.628 1.401 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.345 1.214 -1.276 1.00 0.00 H new ATOM 84 N PRO A 7 8.345 -0.862 0.367 1.00 0.00 N ATOM 85 CA PRO A 7 9.205 -1.806 1.076 1.00 0.00 C ATOM 86 C PRO A 7 8.328 -2.676 1.956 1.00 0.00 C ATOM 87 O PRO A 7 8.771 -3.241 2.938 1.00 0.00 O ATOM 88 CB PRO A 7 10.090 -0.904 1.914 1.00 0.00 C ATOM 89 CG PRO A 7 9.299 0.349 2.113 1.00 0.00 C ATOM 90 CD PRO A 7 8.103 0.306 1.194 1.00 0.00 C ATOM 0 HA PRO A 7 9.784 -2.469 0.433 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.336 -1.370 2.868 1.00 0.00 H new ATOM 0 HB3 PRO A 7 11.033 -0.698 1.408 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.977 0.434 3.151 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.913 1.224 1.897 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.172 0.215 1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.027 1.213 0.594 1.00 0.00 H new ATOM 98 N CYS A 8 7.071 -2.769 1.623 1.00 0.00 N ATOM 99 CA CYS A 8 6.158 -3.579 2.456 1.00 0.00 C ATOM 100 C CYS A 8 5.951 -4.965 1.840 1.00 0.00 C ATOM 101 O CYS A 8 6.232 -5.975 2.453 1.00 0.00 O ATOM 102 CB CYS A 8 4.835 -2.814 2.500 1.00 0.00 C ATOM 103 SG CYS A 8 5.050 -1.305 3.476 1.00 0.00 S ATOM 0 H CYS A 8 6.644 -2.319 0.813 1.00 0.00 H new ATOM 0 HA CYS A 8 6.566 -3.732 3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.512 -2.564 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.056 -3.437 2.939 1.00 0.00 H new ATOM 108 N GLY A 9 5.456 -5.021 0.630 1.00 0.00 N ATOM 109 CA GLY A 9 5.230 -6.346 -0.019 1.00 0.00 C ATOM 110 C GLY A 9 4.084 -7.072 0.685 1.00 0.00 C ATOM 111 O GLY A 9 4.301 -7.910 1.537 1.00 0.00 O ATOM 0 H GLY A 9 5.200 -4.210 0.066 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.994 -6.210 -1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.139 -6.946 0.030 1.00 0.00 H new ATOM 115 N SER A 10 2.862 -6.752 0.351 1.00 0.00 N ATOM 116 CA SER A 10 1.722 -7.418 1.021 1.00 0.00 C ATOM 117 C SER A 10 0.394 -7.071 0.329 1.00 0.00 C ATOM 118 O SER A 10 0.245 -7.231 -0.866 1.00 0.00 O ATOM 119 CB SER A 10 1.767 -6.847 2.424 1.00 0.00 C ATOM 120 OG SER A 10 1.562 -5.443 2.365 1.00 0.00 O ATOM 0 H SER A 10 2.611 -6.060 -0.355 1.00 0.00 H new ATOM 0 HA SER A 10 1.788 -8.506 0.997 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.000 -7.313 3.043 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.729 -7.067 2.888 1.00 0.00 H new ATOM 0 HG SER A 10 2.427 -4.984 2.400 1.00 0.00 H new ATOM 126 N GLY A 11 -0.571 -6.590 1.074 1.00 0.00 N ATOM 127 CA GLY A 11 -1.884 -6.238 0.461 1.00 0.00 C ATOM 128 C GLY A 11 -2.581 -5.137 1.271 1.00 0.00 C ATOM 129 O GLY A 11 -3.186 -4.241 0.717 1.00 0.00 O ATOM 0 H GLY A 11 -0.504 -6.427 2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.734 -5.902 -0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.520 -7.122 0.417 1.00 0.00 H new ATOM 133 N LYS A 12 -2.517 -5.199 2.575 1.00 0.00 N ATOM 134 CA LYS A 12 -3.197 -4.154 3.403 1.00 0.00 C ATOM 135 C LYS A 12 -2.194 -3.113 3.894 1.00 0.00 C ATOM 136 O LYS A 12 -2.473 -1.932 3.940 1.00 0.00 O ATOM 137 CB LYS A 12 -3.798 -4.914 4.587 1.00 0.00 C ATOM 138 CG LYS A 12 -5.225 -5.352 4.249 1.00 0.00 C ATOM 139 CD LYS A 12 -5.523 -6.693 4.926 1.00 0.00 C ATOM 140 CE LYS A 12 -5.165 -6.609 6.413 1.00 0.00 C ATOM 141 NZ LYS A 12 -6.122 -7.526 7.091 1.00 0.00 N ATOM 0 H LYS A 12 -2.027 -5.922 3.102 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.953 -3.614 2.833 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.186 -5.785 4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.802 -4.280 5.474 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.937 -4.598 4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.342 -5.444 3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.577 -6.944 4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.951 -7.488 4.448 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.134 -6.915 6.589 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.263 -5.590 6.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.940 -7.523 8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.095 -7.206 6.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.000 -8.490 6.721 1.00 0.00 H new ATOM 155 N LYS A 13 -1.037 -3.554 4.268 1.00 0.00 N ATOM 156 CA LYS A 13 0.005 -2.613 4.772 1.00 0.00 C ATOM 157 C LYS A 13 0.027 -1.333 3.957 1.00 0.00 C ATOM 158 O LYS A 13 -0.497 -0.314 4.361 1.00 0.00 O ATOM 159 CB LYS A 13 1.327 -3.362 4.619 1.00 0.00 C ATOM 160 CG LYS A 13 2.486 -2.395 4.863 1.00 0.00 C ATOM 161 CD LYS A 13 2.573 -2.060 6.354 1.00 0.00 C ATOM 162 CE LYS A 13 3.918 -2.531 6.909 1.00 0.00 C ATOM 163 NZ LYS A 13 3.906 -2.126 8.342 1.00 0.00 N ATOM 0 H LYS A 13 -0.758 -4.535 4.249 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.187 -2.319 5.804 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.373 -4.190 5.327 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.401 -3.792 3.620 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.422 -2.841 4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.340 -1.483 4.283 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.463 -0.986 6.503 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.757 -2.541 6.893 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.032 -3.610 6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.749 -2.069 6.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.798 -2.415 8.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.803 -1.093 8.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.109 -2.586 8.826 1.00 0.00 H new ATOM 177 N TYR A 14 0.643 -1.392 2.822 1.00 0.00 N ATOM 178 CA TYR A 14 0.739 -0.203 1.940 1.00 0.00 C ATOM 179 C TYR A 14 -0.516 0.657 2.041 1.00 0.00 C ATOM 180 O TYR A 14 -0.447 1.836 2.314 1.00 0.00 O ATOM 181 CB TYR A 14 0.859 -0.794 0.556 1.00 0.00 C ATOM 182 CG TYR A 14 1.324 0.278 -0.397 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.553 1.432 -0.587 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.543 0.136 -1.067 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.999 2.438 -1.446 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.992 1.144 -1.923 1.00 0.00 C ATOM 187 CZ TYR A 14 2.221 2.296 -2.114 1.00 0.00 C ATOM 188 OH TYR A 14 2.666 3.293 -2.958 1.00 0.00 O ATOM 0 H TYR A 14 1.095 -2.230 2.457 1.00 0.00 H new ATOM 0 HA TYR A 14 1.574 0.446 2.204 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.565 -1.625 0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.102 -1.194 0.233 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.388 1.544 -0.068 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.138 -0.754 -0.922 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.402 3.325 -1.595 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.935 1.034 -2.438 1.00 0.00 H new ATOM 0 HH TYR A 14 3.531 3.036 -3.340 1.00 0.00 H new ATOM 198 N LYS A 15 -1.661 0.078 1.825 1.00 0.00 N ATOM 199 CA LYS A 15 -2.907 0.878 1.919 1.00 0.00 C ATOM 200 C LYS A 15 -2.844 1.732 3.183 1.00 0.00 C ATOM 201 O LYS A 15 -3.120 2.916 3.165 1.00 0.00 O ATOM 202 CB LYS A 15 -4.040 -0.144 2.011 1.00 0.00 C ATOM 203 CG LYS A 15 -4.779 -0.208 0.671 1.00 0.00 C ATOM 204 CD LYS A 15 -6.179 0.390 0.828 1.00 0.00 C ATOM 205 CE LYS A 15 -7.121 -0.659 1.425 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.453 0.008 1.490 1.00 0.00 N ATOM 0 H LYS A 15 -1.787 -0.906 1.589 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.051 1.546 1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.639 -1.125 2.265 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.731 0.134 2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.222 0.339 -0.090 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.850 -1.242 0.332 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.140 1.268 1.473 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.554 0.722 -0.140 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.158 -1.554 0.804 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.787 -0.971 2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.152 -0.650 1.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.389 0.853 2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.748 0.287 0.533 1.00 0.00 H new ATOM 220 N GLN A 16 -2.452 1.134 4.275 1.00 0.00 N ATOM 221 CA GLN A 16 -2.339 1.893 5.551 1.00 0.00 C ATOM 222 C GLN A 16 -0.982 2.597 5.613 1.00 0.00 C ATOM 223 O GLN A 16 -0.819 3.601 6.278 1.00 0.00 O ATOM 224 CB GLN A 16 -2.439 0.837 6.654 1.00 0.00 C ATOM 225 CG GLN A 16 -3.582 -0.135 6.345 1.00 0.00 C ATOM 226 CD GLN A 16 -4.905 0.631 6.292 1.00 0.00 C ATOM 227 OE1 GLN A 16 -5.027 1.608 5.578 1.00 0.00 O ATOM 228 NE2 GLN A 16 -5.908 0.226 7.021 1.00 0.00 N ATOM 0 H GLN A 16 -2.204 0.147 4.337 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.110 2.657 5.650 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.498 0.292 6.734 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.611 1.319 7.616 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.401 -0.635 5.393 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.630 -0.911 7.109 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.805 -0.593 7.620 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.795 0.729 6.992 1.00 0.00 H new ATOM 237 N CYS A 17 -0.005 2.074 4.921 1.00 0.00 N ATOM 238 CA CYS A 17 1.344 2.708 4.935 1.00 0.00 C ATOM 239 C CYS A 17 1.428 3.797 3.860 1.00 0.00 C ATOM 240 O CYS A 17 1.527 4.971 4.158 1.00 0.00 O ATOM 241 CB CYS A 17 2.322 1.565 4.626 1.00 0.00 C ATOM 242 SG CYS A 17 3.930 2.242 4.134 1.00 0.00 S ATOM 0 H CYS A 17 -0.084 1.235 4.347 1.00 0.00 H new ATOM 0 HA CYS A 17 1.567 3.188 5.888 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.439 0.928 5.503 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.922 0.939 3.828 1.00 0.00 H new ATOM 247 N HIS A 18 1.407 3.412 2.614 1.00 0.00 N ATOM 248 CA HIS A 18 1.508 4.416 1.517 1.00 0.00 C ATOM 249 C HIS A 18 0.181 4.567 0.761 1.00 0.00 C ATOM 250 O HIS A 18 0.125 5.201 -0.273 1.00 0.00 O ATOM 251 CB HIS A 18 2.585 3.862 0.594 1.00 0.00 C ATOM 252 CG HIS A 18 3.919 3.932 1.278 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.879 2.952 1.106 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.472 4.852 2.135 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.952 3.298 1.837 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.757 4.450 2.487 1.00 0.00 N ATOM 0 H HIS A 18 1.324 2.443 2.307 1.00 0.00 H new ATOM 0 HA HIS A 18 1.746 5.408 1.900 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.355 2.830 0.328 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.611 4.432 -0.335 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.984 5.750 2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.861 2.717 1.893 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.409 4.930 3.107 1.00 0.00 H new ATOM 264 N GLY A 19 -0.887 3.993 1.250 1.00 0.00 N ATOM 265 CA GLY A 19 -2.181 4.125 0.523 1.00 0.00 C ATOM 266 C GLY A 19 -3.101 5.099 1.261 1.00 0.00 C ATOM 267 O GLY A 19 -4.022 5.649 0.689 1.00 0.00 O ATOM 0 H GLY A 19 -0.919 3.446 2.110 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.002 4.480 -0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.662 3.150 0.440 1.00 0.00 H new ATOM 271 N ARG A 20 -2.865 5.321 2.524 1.00 0.00 N ATOM 272 CA ARG A 20 -3.734 6.262 3.287 1.00 0.00 C ATOM 273 C ARG A 20 -3.096 7.652 3.349 1.00 0.00 C ATOM 274 O ARG A 20 -2.568 8.059 4.364 1.00 0.00 O ATOM 275 CB ARG A 20 -3.842 5.659 4.687 1.00 0.00 C ATOM 276 CG ARG A 20 -5.204 6.011 5.289 1.00 0.00 C ATOM 277 CD ARG A 20 -5.860 4.745 5.846 1.00 0.00 C ATOM 278 NE ARG A 20 -7.106 4.572 5.048 1.00 0.00 N ATOM 279 CZ ARG A 20 -8.040 3.760 5.464 1.00 0.00 C ATOM 280 NH1 ARG A 20 -7.718 2.614 5.995 1.00 0.00 N ATOM 281 NH2 ARG A 20 -9.296 4.097 5.345 1.00 0.00 N ATOM 0 H ARG A 20 -2.110 4.893 3.060 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.711 6.386 2.819 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.722 4.577 4.639 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.042 6.040 5.322 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.083 6.749 6.082 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.844 6.461 4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.202 3.882 5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.083 4.851 6.908 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.229 5.088 4.177 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.736 2.352 6.086 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.448 1.980 6.320 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.546 4.993 4.928 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.027 3.464 5.669 1.00 0.00 H new ATOM 295 N LEU A 21 -3.146 8.388 2.272 1.00 0.00 N ATOM 296 CA LEU A 21 -2.548 9.754 2.275 1.00 0.00 C ATOM 297 C LEU A 21 -3.654 10.808 2.374 1.00 0.00 C ATOM 298 O LEU A 21 -3.727 11.726 1.581 1.00 0.00 O ATOM 299 CB LEU A 21 -1.806 9.869 0.939 1.00 0.00 C ATOM 300 CG LEU A 21 -2.813 10.080 -0.193 1.00 0.00 C ATOM 301 CD1 LEU A 21 -2.639 11.483 -0.778 1.00 0.00 C ATOM 302 CD2 LEU A 21 -2.572 9.038 -1.288 1.00 0.00 C ATOM 0 H LEU A 21 -3.574 8.103 1.391 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.880 9.914 3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.103 10.701 0.973 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.223 8.966 0.757 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.825 9.973 0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.357 11.633 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.809 12.226 0.001 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.627 11.592 -1.168 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.289 9.187 -2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.559 9.146 -1.677 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.696 8.038 -0.872 1.00 0.00 H new ATOM 314 N GLN A 22 -4.515 10.679 3.344 1.00 0.00 N ATOM 315 CA GLN A 22 -5.620 11.667 3.499 1.00 0.00 C ATOM 316 C GLN A 22 -6.332 11.877 2.160 1.00 0.00 C ATOM 317 O GLN A 22 -6.319 12.996 1.673 1.00 0.00 O ATOM 318 CB GLN A 22 -4.937 12.956 3.954 1.00 0.00 C ATOM 319 CG GLN A 22 -5.151 13.142 5.457 1.00 0.00 C ATOM 320 CD GLN A 22 -4.249 14.269 5.965 1.00 0.00 C ATOM 321 OE1 GLN A 22 -4.683 15.115 6.722 1.00 0.00 O ATOM 322 NE2 GLN A 22 -3.005 14.317 5.576 1.00 0.00 N ATOM 323 OXT GLN A 22 -6.879 10.916 1.646 1.00 0.00 O ATOM 0 H GLN A 22 -4.502 9.931 4.038 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.376 11.335 4.211 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.871 12.914 3.730 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.344 13.808 3.409 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.196 13.378 5.660 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.925 12.215 5.985 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.642 13.607 4.941 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.396 15.065 5.907 1.00 0.00 H new TER 332 GLN A 22 HETATM 333 ZN ZN A 23B 4.729 0.737 2.453 1.00 0.00 ZN