USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 133 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 9 LYS NZ :NH3+ 166:sc= -0.0259 (180deg=-0.338) USER MOD Single : A 10 SER OG : rot 96:sc= 0.349 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -89:sc= 1.11 USER MOD Single : A 15 GLN : amide:sc= -0.585 X(o=-0.59,f=-0.18) USER MOD Single : A 17 LYS NZ :NH3+ -137:sc= 0.225 (180deg=-0.353) USER MOD Single : A 19 HIS : no HD1:sc= -3.91 K(o=-3.9,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 -2.087 3.223 1.443 1.00 0.00 N ATOM 40 CA LEU A 3 -1.544 1.890 1.860 1.00 0.00 C ATOM 41 C LEU A 3 -0.048 1.930 2.240 1.00 0.00 C ATOM 42 O LEU A 3 0.290 2.132 3.387 1.00 0.00 O ATOM 43 CB LEU A 3 -1.784 0.897 0.688 1.00 0.00 C ATOM 44 CG LEU A 3 -3.291 0.712 0.369 1.00 0.00 C ATOM 45 CD1 LEU A 3 -3.413 -0.213 -0.863 1.00 0.00 C ATOM 46 CD2 LEU A 3 -4.014 0.030 1.555 1.00 0.00 C ATOM 0 HA LEU A 3 -2.064 1.572 2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.269 1.258 -0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.347 -0.070 0.939 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.742 1.687 0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.466 -0.358 -1.106 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.904 0.243 -1.712 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.956 -1.177 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.070 -0.093 1.315 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.568 -0.947 1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.914 0.649 2.447 1.00 0.00 H new ATOM 58 N CYS A 4 0.788 1.739 1.253 1.00 0.00 N ATOM 59 CA CYS A 4 2.277 1.729 1.386 1.00 0.00 C ATOM 60 C CYS A 4 2.872 2.666 2.443 1.00 0.00 C ATOM 61 O CYS A 4 3.642 2.235 3.279 1.00 0.00 O ATOM 62 CB CYS A 4 2.887 2.101 0.034 1.00 0.00 C ATOM 63 SG CYS A 4 2.334 1.244 -1.457 1.00 0.00 S ATOM 0 H CYS A 4 0.474 1.579 0.296 1.00 0.00 H new ATOM 0 HA CYS A 4 2.522 0.720 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.716 3.167 -0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.965 1.959 0.112 1.00 0.00 H new ATOM 68 N CYS A 5 2.491 3.913 2.376 1.00 0.00 N ATOM 69 CA CYS A 5 3.020 4.911 3.354 1.00 0.00 C ATOM 70 C CYS A 5 2.271 4.847 4.697 1.00 0.00 C ATOM 71 O CYS A 5 2.836 5.150 5.729 1.00 0.00 O ATOM 72 CB CYS A 5 2.879 6.308 2.752 1.00 0.00 C ATOM 73 SG CYS A 5 3.831 7.604 3.579 1.00 0.00 S ATOM 0 H CYS A 5 1.837 4.285 1.687 1.00 0.00 H new ATOM 0 HA CYS A 5 4.067 4.681 3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.183 6.268 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.826 6.588 2.767 1.00 0.00 H new ATOM 78 N GLY A 6 1.022 4.454 4.638 1.00 0.00 N ATOM 79 CA GLY A 6 0.182 4.351 5.872 1.00 0.00 C ATOM 80 C GLY A 6 0.666 3.255 6.829 1.00 0.00 C ATOM 81 O GLY A 6 0.706 3.469 8.025 1.00 0.00 O ATOM 0 H GLY A 6 0.543 4.197 3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.188 5.309 6.391 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.851 4.149 5.588 1.00 0.00 H new ATOM 85 N PHE A 7 1.018 2.117 6.278 1.00 0.00 N ATOM 86 CA PHE A 7 1.502 0.989 7.135 1.00 0.00 C ATOM 87 C PHE A 7 2.435 0.006 6.383 1.00 0.00 C ATOM 88 O PHE A 7 2.281 -0.226 5.195 1.00 0.00 O ATOM 89 CB PHE A 7 0.257 0.225 7.713 1.00 0.00 C ATOM 90 CG PHE A 7 -0.670 -0.487 6.690 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.654 -0.239 5.328 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.570 -1.424 7.170 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.507 -0.904 4.473 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.426 -2.091 6.317 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.395 -1.832 4.967 1.00 0.00 C ATOM 0 H PHE A 7 0.991 1.922 5.277 1.00 0.00 H new ATOM 0 HA PHE A 7 2.101 1.417 7.939 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.616 -0.521 8.421 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.345 0.937 8.278 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.038 0.487 4.929 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.603 -1.636 8.228 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.478 -0.696 3.414 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.121 -2.818 6.711 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.064 -2.354 4.298 1.00 0.00 H new ATOM 120 N LYS A 9 2.690 -2.874 5.942 1.00 0.00 N ATOM 121 CA LYS A 9 2.058 -4.065 5.309 1.00 0.00 C ATOM 122 C LYS A 9 2.130 -3.966 3.787 1.00 0.00 C ATOM 123 O LYS A 9 2.405 -4.956 3.138 1.00 0.00 O ATOM 124 CB LYS A 9 0.579 -4.165 5.764 1.00 0.00 C ATOM 125 CG LYS A 9 0.427 -4.531 7.273 1.00 0.00 C ATOM 126 CD LYS A 9 1.080 -3.501 8.224 1.00 0.00 C ATOM 127 CE LYS A 9 0.818 -3.891 9.689 1.00 0.00 C ATOM 128 NZ LYS A 9 1.418 -5.225 9.982 1.00 0.00 N ATOM 0 HA LYS A 9 2.597 -4.960 5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.082 -3.214 5.575 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.069 -4.916 5.161 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.633 -4.616 7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.873 -5.510 7.448 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.153 -3.453 8.039 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.678 -2.507 8.027 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.242 -3.139 10.355 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.255 -3.917 9.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.447 -5.374 11.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.842 -5.969 9.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.384 -5.263 9.600 1.00 0.00 H new ATOM 142 N SER A 10 1.888 -2.791 3.251 1.00 0.00 N ATOM 143 CA SER A 10 1.947 -2.646 1.766 1.00 0.00 C ATOM 144 C SER A 10 3.370 -2.246 1.357 1.00 0.00 C ATOM 145 O SER A 10 3.862 -2.675 0.336 1.00 0.00 O ATOM 146 CB SER A 10 0.925 -1.583 1.358 1.00 0.00 C ATOM 147 OG SER A 10 -0.316 -2.148 1.759 1.00 0.00 O ATOM 0 H SER A 10 1.657 -1.943 3.769 1.00 0.00 H new ATOM 0 HA SER A 10 1.707 -3.583 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.113 -0.632 1.857 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.951 -1.391 0.285 1.00 0.00 H new ATOM 0 HG SER A 10 -0.560 -1.806 2.644 1.00 0.00 H new ATOM 153 N CYS A 11 3.976 -1.437 2.186 1.00 0.00 N ATOM 154 CA CYS A 11 5.371 -0.911 1.990 1.00 0.00 C ATOM 155 C CYS A 11 6.404 -1.912 1.417 1.00 0.00 C ATOM 156 O CYS A 11 7.320 -1.517 0.722 1.00 0.00 O ATOM 157 CB CYS A 11 5.822 -0.404 3.353 1.00 0.00 C ATOM 158 SG CYS A 11 7.417 0.413 3.603 1.00 0.00 S ATOM 0 H CYS A 11 3.537 -1.098 3.042 1.00 0.00 H new ATOM 0 HA CYS A 11 5.329 -0.136 1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.057 0.292 3.696 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.800 -1.260 4.028 1.00 0.00 H new ATOM 0 HG CYS A 11 7.544 0.743 4.854 1.00 0.00 H new ATOM 163 N ARG A 12 6.219 -3.171 1.727 1.00 0.00 N ATOM 164 CA ARG A 12 7.146 -4.252 1.249 1.00 0.00 C ATOM 165 C ARG A 12 6.914 -4.720 -0.206 1.00 0.00 C ATOM 166 O ARG A 12 7.832 -5.209 -0.837 1.00 0.00 O ATOM 167 CB ARG A 12 6.992 -5.439 2.234 1.00 0.00 C ATOM 168 CG ARG A 12 7.925 -6.640 1.906 1.00 0.00 C ATOM 169 CD ARG A 12 9.418 -6.233 1.978 1.00 0.00 C ATOM 170 NE ARG A 12 9.721 -5.708 3.348 1.00 0.00 N ATOM 171 CZ ARG A 12 9.863 -6.499 4.384 1.00 0.00 C ATOM 172 NH1 ARG A 12 9.744 -7.794 4.259 1.00 0.00 N ATOM 173 NH2 ARG A 12 10.125 -5.953 5.540 1.00 0.00 N ATOM 0 H ARG A 12 5.448 -3.506 2.304 1.00 0.00 H new ATOM 0 HA ARG A 12 8.157 -3.845 1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.202 -5.091 3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.957 -5.779 2.222 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.734 -7.453 2.607 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.697 -7.018 0.909 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.052 -7.091 1.756 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.636 -5.473 1.228 1.00 0.00 H new ATOM 0 HE ARG A 12 9.820 -4.701 3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.538 -8.202 3.347 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.857 -8.398 5.073 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.213 -4.940 5.617 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.241 -6.539 6.366 1.00 0.00 H new ATOM 187 N SER A 13 5.713 -4.558 -0.703 1.00 0.00 N ATOM 188 CA SER A 13 5.385 -4.986 -2.101 1.00 0.00 C ATOM 189 C SER A 13 6.131 -4.176 -3.155 1.00 0.00 C ATOM 190 O SER A 13 6.432 -3.020 -2.939 1.00 0.00 O ATOM 191 CB SER A 13 3.868 -4.834 -2.367 1.00 0.00 C ATOM 192 OG SER A 13 3.595 -3.454 -2.176 1.00 0.00 O ATOM 0 H SER A 13 4.934 -4.142 -0.193 1.00 0.00 H new ATOM 0 HA SER A 13 5.695 -6.028 -2.180 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.612 -5.150 -3.378 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.284 -5.450 -1.683 1.00 0.00 H new ATOM 0 HG SER A 13 3.378 -3.291 -1.234 1.00 0.00 H new ATOM 198 N ARG A 14 6.393 -4.828 -4.263 1.00 0.00 N ATOM 199 CA ARG A 14 7.113 -4.184 -5.407 1.00 0.00 C ATOM 200 C ARG A 14 6.325 -2.933 -5.834 1.00 0.00 C ATOM 201 O ARG A 14 6.873 -1.997 -6.384 1.00 0.00 O ATOM 202 CB ARG A 14 7.196 -5.216 -6.555 1.00 0.00 C ATOM 203 CG ARG A 14 7.893 -4.654 -7.823 1.00 0.00 C ATOM 204 CD ARG A 14 9.339 -4.224 -7.524 1.00 0.00 C ATOM 205 NE ARG A 14 9.955 -3.754 -8.805 1.00 0.00 N ATOM 206 CZ ARG A 14 11.244 -3.545 -8.910 1.00 0.00 C ATOM 207 NH1 ARG A 14 12.037 -3.741 -7.890 1.00 0.00 N ATOM 208 NH2 ARG A 14 11.705 -3.140 -10.060 1.00 0.00 N ATOM 0 H ARG A 14 6.132 -5.801 -4.425 1.00 0.00 H new ATOM 0 HA ARG A 14 8.122 -3.878 -5.132 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.739 -6.095 -6.208 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.190 -5.544 -6.815 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.892 -5.411 -8.607 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.329 -3.802 -8.202 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.354 -3.428 -6.779 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.907 -5.058 -7.111 1.00 0.00 H new ATOM 0 HE ARG A 14 9.357 -3.593 -9.615 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.654 -4.060 -7.000 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.039 -3.575 -7.984 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.067 -2.996 -10.843 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.703 -2.967 -10.177 1.00 0.00 H new ATOM 222 N GLN A 15 5.048 -2.985 -5.550 1.00 0.00 N ATOM 223 CA GLN A 15 4.112 -1.873 -5.875 1.00 0.00 C ATOM 224 C GLN A 15 4.504 -0.637 -5.053 1.00 0.00 C ATOM 225 O GLN A 15 4.514 0.470 -5.555 1.00 0.00 O ATOM 226 CB GLN A 15 2.681 -2.326 -5.520 1.00 0.00 C ATOM 227 CG GLN A 15 1.635 -1.246 -5.890 1.00 0.00 C ATOM 228 CD GLN A 15 1.662 -0.983 -7.403 1.00 0.00 C ATOM 229 OE1 GLN A 15 1.610 0.142 -7.855 1.00 0.00 O ATOM 230 NE2 GLN A 15 1.743 -2.004 -8.213 1.00 0.00 N ATOM 0 H GLN A 15 4.605 -3.781 -5.091 1.00 0.00 H new ATOM 0 HA GLN A 15 4.159 -1.620 -6.934 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.451 -3.252 -6.046 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.621 -2.542 -4.453 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.640 -1.573 -5.587 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.846 -0.324 -5.349 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.787 -2.951 -7.837 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.762 -1.854 -9.222 1.00 0.00 H new ATOM 239 N CYS A 16 4.810 -0.894 -3.805 1.00 0.00 N ATOM 240 CA CYS A 16 5.213 0.185 -2.858 1.00 0.00 C ATOM 241 C CYS A 16 6.695 0.586 -2.876 1.00 0.00 C ATOM 242 O CYS A 16 7.011 1.693 -2.487 1.00 0.00 O ATOM 243 CB CYS A 16 4.842 -0.256 -1.465 1.00 0.00 C ATOM 244 SG CYS A 16 3.096 -0.591 -1.149 1.00 0.00 S ATOM 0 H CYS A 16 4.796 -1.829 -3.397 1.00 0.00 H new ATOM 0 HA CYS A 16 4.682 1.078 -3.186 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.407 -1.159 -1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.171 0.514 -0.767 1.00 0.00 H new ATOM 249 N LYS A 17 7.564 -0.296 -3.309 1.00 0.00 N ATOM 250 CA LYS A 17 9.027 0.056 -3.347 1.00 0.00 C ATOM 251 C LYS A 17 9.372 1.396 -4.064 1.00 0.00 C ATOM 252 O LYS A 17 10.223 2.115 -3.576 1.00 0.00 O ATOM 253 CB LYS A 17 9.822 -1.087 -4.033 1.00 0.00 C ATOM 254 CG LYS A 17 9.686 -2.373 -3.195 1.00 0.00 C ATOM 255 CD LYS A 17 10.524 -3.506 -3.821 1.00 0.00 C ATOM 256 CE LYS A 17 10.297 -4.807 -3.027 1.00 0.00 C ATOM 257 NZ LYS A 17 10.688 -4.628 -1.599 1.00 0.00 N ATOM 0 H LYS A 17 7.332 -1.234 -3.635 1.00 0.00 H new ATOM 0 HA LYS A 17 9.311 0.188 -2.303 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.444 -1.254 -5.042 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.872 -0.810 -4.128 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.018 -2.187 -2.173 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.639 -2.672 -3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.241 -3.649 -4.864 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.581 -3.240 -3.811 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.248 -5.098 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.879 -5.615 -3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.217 -5.463 -1.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.286 -3.782 -1.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.834 -4.514 -1.017 1.00 0.00 H new ATOM 286 N HIS A 19 7.848 4.066 -3.931 1.00 0.00 N ATOM 287 CA HIS A 19 7.191 5.198 -3.194 1.00 0.00 C ATOM 288 C HIS A 19 8.219 5.968 -2.364 1.00 0.00 C ATOM 289 O HIS A 19 9.189 5.404 -1.902 1.00 0.00 O ATOM 290 CB HIS A 19 6.092 4.652 -2.252 1.00 0.00 C ATOM 291 CG HIS A 19 4.945 4.020 -3.055 1.00 0.00 C ATOM 292 ND1 HIS A 19 3.701 4.079 -2.712 1.00 0.00 N ATOM 293 CD2 HIS A 19 4.930 3.298 -4.238 1.00 0.00 C ATOM 294 CE1 HIS A 19 2.973 3.460 -3.585 1.00 0.00 C ATOM 295 NE2 HIS A 19 3.697 2.959 -4.553 1.00 0.00 N ATOM 0 HA HIS A 19 6.747 5.869 -3.929 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.521 3.911 -1.578 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.705 5.460 -1.632 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.805 3.049 -4.819 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.899 3.368 -3.522 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.380 2.428 -5.364 1.00 0.00 H new ATOM 303 N ARG A 20 7.968 7.242 -2.199 1.00 0.00 N ATOM 304 CA ARG A 20 8.892 8.119 -1.409 1.00 0.00 C ATOM 305 C ARG A 20 8.931 7.718 0.075 1.00 0.00 C ATOM 306 O ARG A 20 9.885 8.017 0.767 1.00 0.00 O ATOM 307 CB ARG A 20 8.423 9.580 -1.518 1.00 0.00 C ATOM 308 CG ARG A 20 8.432 10.039 -2.988 1.00 0.00 C ATOM 309 CD ARG A 20 7.953 11.501 -3.052 1.00 0.00 C ATOM 310 NE ARG A 20 7.935 11.935 -4.483 1.00 0.00 N ATOM 311 CZ ARG A 20 9.028 12.288 -5.116 1.00 0.00 C ATOM 312 NH1 ARG A 20 10.185 12.270 -4.509 1.00 0.00 N ATOM 313 NH2 ARG A 20 8.920 12.652 -6.363 1.00 0.00 N ATOM 0 H ARG A 20 7.152 7.720 -2.582 1.00 0.00 H new ATOM 0 HA ARG A 20 9.895 8.003 -1.820 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.419 9.678 -1.106 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.074 10.223 -0.926 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.435 9.952 -3.405 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.781 9.402 -3.587 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.958 11.592 -2.616 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.616 12.142 -2.471 1.00 0.00 H new ATOM 0 HE ARG A 20 7.046 11.957 -4.982 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.244 11.979 -3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.029 12.547 -5.011 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.006 12.656 -6.816 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.749 12.933 -6.886 1.00 0.00 H new ATOM 327 N CYS A 21 7.891 7.052 0.510 1.00 0.00 N ATOM 328 CA CYS A 21 7.798 6.602 1.938 1.00 0.00 C ATOM 329 C CYS A 21 8.428 5.216 2.126 1.00 0.00 C ATOM 330 O CYS A 21 8.758 4.832 3.231 1.00 0.00 O ATOM 331 CB CYS A 21 6.331 6.519 2.352 1.00 0.00 C ATOM 332 SG CYS A 21 5.245 7.956 2.179 1.00 0.00 S ATOM 0 H CYS A 21 7.091 6.797 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 21 8.335 7.325 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.882 5.706 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.309 6.224 3.401 1.00 0.00 H new