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+ -159:sc= -0.103 (180deg=-0.637) USER MOD Single : A 10 SER OG : rot 103:sc= 0.0755 USER MOD Single : A 11 CYS SG : rot 41:sc= 1.08 USER MOD Single : A 13 SER OG : rot -92:sc= 1.2 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -0.0311 F(o=-0.62,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 -2.212 3.001 1.643 1.00 0.00 N ATOM 40 CA LEU A 3 -1.724 1.792 2.376 1.00 0.00 C ATOM 41 C LEU A 3 -0.206 1.928 2.562 1.00 0.00 C ATOM 42 O LEU A 3 0.255 2.168 3.659 1.00 0.00 O ATOM 43 CB LEU A 3 -2.048 0.511 1.559 1.00 0.00 C ATOM 44 CG LEU A 3 -3.568 0.201 1.371 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.331 1.285 0.573 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.692 -1.151 0.633 1.00 0.00 C ATOM 0 HA LEU A 3 -2.216 1.714 3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.589 0.603 0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.579 -0.341 2.051 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.021 0.174 2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.379 1.000 0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.257 2.240 1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.895 1.380 -0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.745 -1.392 0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.199 -1.083 -0.337 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.219 -1.934 1.226 1.00 0.00 H new ATOM 58 N CYS A 4 0.498 1.759 1.471 1.00 0.00 N ATOM 59 CA CYS A 4 1.991 1.857 1.403 1.00 0.00 C ATOM 60 C CYS A 4 2.512 2.973 2.320 1.00 0.00 C ATOM 61 O CYS A 4 3.336 2.748 3.185 1.00 0.00 O ATOM 62 CB CYS A 4 2.430 2.195 -0.023 1.00 0.00 C ATOM 63 SG CYS A 4 1.820 1.291 -1.464 1.00 0.00 S ATOM 0 H CYS A 4 0.070 1.544 0.570 1.00 0.00 H new ATOM 0 HA CYS A 4 2.395 0.895 1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.183 3.244 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.517 2.116 -0.042 1.00 0.00 H new ATOM 68 N CYS A 5 1.981 4.147 2.078 1.00 0.00 N ATOM 69 CA CYS A 5 2.372 5.352 2.864 1.00 0.00 C ATOM 70 C CYS A 5 1.428 5.481 4.074 1.00 0.00 C ATOM 71 O CYS A 5 0.819 6.510 4.301 1.00 0.00 O ATOM 72 CB CYS A 5 2.270 6.570 1.923 1.00 0.00 C ATOM 73 SG CYS A 5 3.137 8.060 2.462 1.00 0.00 S ATOM 0 H CYS A 5 1.282 4.320 1.356 1.00 0.00 H new ATOM 0 HA CYS A 5 3.391 5.282 3.245 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.656 6.282 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.216 6.815 1.790 1.00 0.00 H new ATOM 78 N GLY A 6 1.346 4.406 4.814 1.00 0.00 N ATOM 79 CA GLY A 6 0.476 4.357 6.027 1.00 0.00 C ATOM 80 C GLY A 6 0.920 3.214 6.943 1.00 0.00 C ATOM 81 O GLY A 6 0.904 3.354 8.151 1.00 0.00 O ATOM 0 H GLY A 6 1.856 3.543 4.625 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.530 5.305 6.562 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.564 4.216 5.733 1.00 0.00 H new ATOM 85 N PHE A 7 1.302 2.116 6.336 1.00 0.00 N ATOM 86 CA PHE A 7 1.760 0.925 7.112 1.00 0.00 C ATOM 87 C PHE A 7 2.609 -0.044 6.256 1.00 0.00 C ATOM 88 O PHE A 7 2.360 -0.228 5.077 1.00 0.00 O ATOM 89 CB PHE A 7 0.509 0.200 7.683 1.00 0.00 C ATOM 90 CG PHE A 7 -0.494 -0.195 6.583 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.274 -1.306 5.794 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.637 0.555 6.380 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.180 -1.666 4.819 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.545 0.198 5.405 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.317 -0.913 4.625 1.00 0.00 C ATOM 0 H PHE A 7 1.315 1.995 5.323 1.00 0.00 H new ATOM 0 HA PHE A 7 2.406 1.264 7.922 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.825 -0.694 8.221 1.00 0.00 H new ATOM 0 HB3 PHE A 7 0.015 0.849 8.406 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.616 -1.899 5.942 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.821 1.427 6.990 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.998 -2.538 4.208 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.435 0.790 5.254 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.028 -1.194 3.862 1.00 0.00 H new ATOM 120 N LYS A 9 3.083 -3.034 5.735 1.00 0.00 N ATOM 121 CA LYS A 9 2.585 -4.270 5.063 1.00 0.00 C ATOM 122 C LYS A 9 2.545 -4.014 3.558 1.00 0.00 C ATOM 123 O LYS A 9 2.890 -4.894 2.793 1.00 0.00 O ATOM 124 CB LYS A 9 1.153 -4.648 5.548 1.00 0.00 C ATOM 125 CG LYS A 9 1.080 -5.039 7.055 1.00 0.00 C ATOM 126 CD LYS A 9 1.479 -3.888 8.014 1.00 0.00 C ATOM 127 CE LYS A 9 1.302 -4.340 9.472 1.00 0.00 C ATOM 128 NZ LYS A 9 -0.124 -4.687 9.738 1.00 0.00 N ATOM 0 HA LYS A 9 3.254 -5.095 5.308 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.485 -3.806 5.368 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.785 -5.480 4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.065 -5.361 7.290 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.735 -5.892 7.233 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.515 -3.597 7.837 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.864 -3.010 7.819 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.937 -5.203 9.672 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.622 -3.546 10.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.307 -4.644 10.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.743 -4.011 9.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.318 -5.649 9.392 1.00 0.00 H new ATOM 142 N SER A 10 2.135 -2.827 3.165 1.00 0.00 N ATOM 143 CA SER A 10 2.086 -2.538 1.710 1.00 0.00 C ATOM 144 C SER A 10 3.503 -2.188 1.244 1.00 0.00 C ATOM 145 O SER A 10 3.894 -2.636 0.186 1.00 0.00 O ATOM 146 CB SER A 10 1.085 -1.403 1.522 1.00 0.00 C ATOM 147 OG SER A 10 -0.129 -2.014 1.930 1.00 0.00 O ATOM 0 H SER A 10 1.841 -2.068 3.780 1.00 0.00 H new ATOM 0 HA SER A 10 1.758 -3.385 1.108 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.332 -0.535 2.134 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.043 -1.062 0.488 1.00 0.00 H new ATOM 0 HG SER A 10 -0.361 -1.710 2.832 1.00 0.00 H new ATOM 153 N CYS A 11 4.248 -1.420 2.010 1.00 0.00 N ATOM 154 CA CYS A 11 5.647 -1.070 1.571 1.00 0.00 C ATOM 155 C CYS A 11 6.533 -2.287 1.280 1.00 0.00 C ATOM 156 O CYS A 11 7.528 -2.170 0.590 1.00 0.00 O ATOM 157 CB CYS A 11 6.381 -0.243 2.638 1.00 0.00 C ATOM 158 SG CYS A 11 5.928 1.487 2.899 1.00 0.00 S ATOM 0 H CYS A 11 3.957 -1.025 2.905 1.00 0.00 H new ATOM 0 HA CYS A 11 5.499 -0.506 0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.259 -0.759 3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.443 -0.268 2.396 1.00 0.00 H new ATOM 0 HG CYS A 11 4.635 1.611 2.839 1.00 0.00 H new ATOM 163 N ARG A 12 6.140 -3.415 1.811 1.00 0.00 N ATOM 164 CA ARG A 12 6.921 -4.670 1.605 1.00 0.00 C ATOM 165 C ARG A 12 6.581 -5.317 0.239 1.00 0.00 C ATOM 166 O ARG A 12 6.957 -6.443 -0.021 1.00 0.00 O ATOM 167 CB ARG A 12 6.577 -5.574 2.815 1.00 0.00 C ATOM 168 CG ARG A 12 7.490 -6.816 2.889 1.00 0.00 C ATOM 169 CD ARG A 12 7.138 -7.606 4.158 1.00 0.00 C ATOM 170 NE ARG A 12 8.078 -8.769 4.255 1.00 0.00 N ATOM 171 CZ ARG A 12 8.936 -8.911 5.239 1.00 0.00 C ATOM 172 NH1 ARG A 12 9.024 -8.038 6.209 1.00 0.00 N ATOM 173 NH2 ARG A 12 9.707 -9.964 5.219 1.00 0.00 N ATOM 0 H ARG A 12 5.303 -3.521 2.384 1.00 0.00 H new ATOM 0 HA ARG A 12 7.995 -4.491 1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.673 -4.999 3.736 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.537 -5.893 2.745 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.354 -7.439 2.005 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.537 -6.515 2.909 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.226 -6.970 5.039 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.105 -7.953 4.117 1.00 0.00 H new ATOM 0 HE ARG A 12 8.050 -9.481 3.525 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.416 -7.219 6.215 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.701 -8.176 6.960 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.629 -10.639 4.458 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.387 -10.112 5.964 1.00 0.00 H new ATOM 187 N SER A 13 5.880 -4.584 -0.598 1.00 0.00 N ATOM 188 CA SER A 13 5.492 -5.103 -1.952 1.00 0.00 C ATOM 189 C SER A 13 6.237 -4.318 -3.042 1.00 0.00 C ATOM 190 O SER A 13 6.793 -3.265 -2.790 1.00 0.00 O ATOM 191 CB SER A 13 3.970 -4.943 -2.173 1.00 0.00 C ATOM 192 OG SER A 13 3.727 -3.542 -2.191 1.00 0.00 O ATOM 0 H SER A 13 5.557 -3.638 -0.398 1.00 0.00 H new ATOM 0 HA SER A 13 5.757 -6.159 -2.006 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.660 -5.406 -3.110 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.406 -5.428 -1.376 1.00 0.00 H new ATOM 0 HG SER A 13 3.504 -3.237 -1.287 1.00 0.00 H new ATOM 198 N ARG A 14 6.210 -4.873 -4.227 1.00 0.00 N ATOM 199 CA ARG A 14 6.883 -4.244 -5.405 1.00 0.00 C ATOM 200 C ARG A 14 6.140 -2.963 -5.823 1.00 0.00 C ATOM 201 O ARG A 14 6.748 -1.998 -6.246 1.00 0.00 O ATOM 202 CB ARG A 14 6.887 -5.272 -6.552 1.00 0.00 C ATOM 203 CG ARG A 14 7.588 -4.692 -7.804 1.00 0.00 C ATOM 204 CD ARG A 14 7.576 -5.728 -8.942 1.00 0.00 C ATOM 205 NE ARG A 14 6.151 -6.043 -9.281 1.00 0.00 N ATOM 206 CZ ARG A 14 5.823 -6.641 -10.400 1.00 0.00 C ATOM 207 NH1 ARG A 14 6.739 -6.987 -11.266 1.00 0.00 N ATOM 208 NH2 ARG A 14 4.559 -6.877 -10.616 1.00 0.00 N ATOM 0 H ARG A 14 5.740 -5.755 -4.432 1.00 0.00 H new ATOM 0 HA ARG A 14 7.906 -3.963 -5.154 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.397 -6.180 -6.231 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.863 -5.552 -6.799 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.082 -3.781 -8.125 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.615 -4.418 -7.562 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.096 -5.337 -9.816 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.102 -6.633 -8.637 1.00 0.00 H new ATOM 0 HE ARG A 14 5.416 -5.785 -8.623 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.722 -6.792 -11.074 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.471 -7.452 -12.133 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.863 -6.598 -9.925 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.266 -7.341 -11.476 1.00 0.00 H new ATOM 222 N GLN A 15 4.838 -3.004 -5.684 1.00 0.00 N ATOM 223 CA GLN A 15 3.974 -1.839 -6.049 1.00 0.00 C ATOM 224 C GLN A 15 4.332 -0.609 -5.199 1.00 0.00 C ATOM 225 O GLN A 15 4.458 0.485 -5.714 1.00 0.00 O ATOM 226 CB GLN A 15 2.510 -2.266 -5.828 1.00 0.00 C ATOM 227 CG GLN A 15 1.539 -1.126 -6.194 1.00 0.00 C ATOM 228 CD GLN A 15 0.101 -1.609 -5.963 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.670 -1.775 -6.888 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.297 -1.847 -4.744 1.00 0.00 N ATOM 0 H GLN A 15 4.328 -3.812 -5.326 1.00 0.00 H new ATOM 0 HA GLN A 15 4.128 -1.556 -7.090 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.289 -3.145 -6.433 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.364 -2.552 -4.786 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.744 -0.245 -5.585 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.676 -0.833 -7.235 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.344 -1.710 -3.962 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.249 -2.170 -4.572 1.00 0.00 H new ATOM 239 N CYS A 16 4.480 -0.844 -3.920 1.00 0.00 N ATOM 240 CA CYS A 16 4.829 0.252 -2.966 1.00 0.00 C ATOM 241 C CYS A 16 6.333 0.570 -2.898 1.00 0.00 C ATOM 242 O CYS A 16 6.710 1.626 -2.424 1.00 0.00 O ATOM 243 CB CYS A 16 4.389 -0.132 -1.580 1.00 0.00 C ATOM 244 SG CYS A 16 2.661 -0.521 -1.236 1.00 0.00 S ATOM 0 H CYS A 16 4.372 -1.763 -3.490 1.00 0.00 H new ATOM 0 HA CYS A 16 4.317 1.140 -3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.978 -1.001 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.672 0.685 -0.916 1.00 0.00 H new ATOM 249 N LYS A 17 7.139 -0.349 -3.368 1.00 0.00 N ATOM 250 CA LYS A 17 8.625 -0.159 -3.349 1.00 0.00 C ATOM 251 C LYS A 17 9.125 1.228 -3.841 1.00 0.00 C ATOM 252 O LYS A 17 9.870 1.865 -3.120 1.00 0.00 O ATOM 253 CB LYS A 17 9.250 -1.308 -4.201 1.00 0.00 C ATOM 254 CG LYS A 17 10.796 -1.235 -4.239 1.00 0.00 C ATOM 255 CD LYS A 17 11.381 -1.400 -2.818 1.00 0.00 C ATOM 256 CE LYS A 17 12.913 -1.359 -2.888 1.00 0.00 C ATOM 257 NZ LYS A 17 13.476 -1.557 -1.524 1.00 0.00 N ATOM 0 H LYS A 17 6.828 -1.234 -3.769 1.00 0.00 H new ATOM 0 HA LYS A 17 8.946 -0.194 -2.308 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.944 -2.270 -3.790 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.861 -1.257 -5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.187 -2.015 -4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.111 -0.280 -4.659 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.015 -0.606 -2.168 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.051 -2.344 -2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.278 -2.135 -3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.244 -0.403 -3.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.515 -1.529 -1.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.137 -0.801 -0.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.170 -2.479 -1.153 1.00 0.00 H new ATOM 286 N HIS A 19 7.965 4.135 -3.976 1.00 0.00 N ATOM 287 CA HIS A 19 7.469 5.371 -3.298 1.00 0.00 C ATOM 288 C HIS A 19 8.462 5.884 -2.264 1.00 0.00 C ATOM 289 O HIS A 19 9.119 5.107 -1.602 1.00 0.00 O ATOM 290 CB HIS A 19 6.120 5.058 -2.623 1.00 0.00 C ATOM 291 CG HIS A 19 5.108 4.637 -3.696 1.00 0.00 C ATOM 292 ND1 HIS A 19 5.040 3.497 -4.480 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 4.085 5.335 -4.066 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.993 3.554 -5.277 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 3.433 4.701 -4.989 1.00 0.00 N flip ATOM 0 HA HIS A 19 7.347 6.153 -4.047 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.243 4.262 -1.889 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.756 5.934 -2.086 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.814 6.301 -3.666 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.670 2.822 -6.002 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.587 5.053 -5.436 1.00 0.00 H new ATOM 303 N ARG A 20 8.529 7.189 -2.171 1.00 0.00 N ATOM 304 CA ARG A 20 9.452 7.861 -1.205 1.00 0.00 C ATOM 305 C ARG A 20 8.996 7.601 0.238 1.00 0.00 C ATOM 306 O ARG A 20 9.771 7.747 1.162 1.00 0.00 O ATOM 307 CB ARG A 20 9.456 9.380 -1.478 1.00 0.00 C ATOM 308 CG ARG A 20 9.937 9.710 -2.916 1.00 0.00 C ATOM 309 CD ARG A 20 11.402 9.281 -3.134 1.00 0.00 C ATOM 310 NE ARG A 20 11.785 9.672 -4.530 1.00 0.00 N ATOM 311 CZ ARG A 20 12.020 8.800 -5.483 1.00 0.00 C ATOM 312 NH1 ARG A 20 11.937 7.512 -5.271 1.00 0.00 N ATOM 313 NH2 ARG A 20 12.340 9.267 -6.659 1.00 0.00 N ATOM 0 H ARG A 20 7.971 7.829 -2.736 1.00 0.00 H new ATOM 0 HA ARG A 20 10.457 7.458 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.452 9.778 -1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.104 9.877 -0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.297 9.205 -3.640 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.839 10.780 -3.097 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.055 9.765 -2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.511 8.206 -2.994 1.00 0.00 H new ATOM 0 HE ARG A 20 11.867 10.665 -4.750 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.684 7.163 -4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.125 6.857 -6.030 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.399 10.274 -6.809 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.531 8.625 -7.428 1.00 0.00 H new ATOM 327 N CYS A 21 7.750 7.222 0.383 1.00 0.00 N ATOM 328 CA CYS A 21 7.190 6.937 1.744 1.00 0.00 C ATOM 329 C CYS A 21 7.812 5.634 2.258 1.00 0.00 C ATOM 330 O CYS A 21 7.999 5.441 3.443 1.00 0.00 O ATOM 331 CB CYS A 21 5.684 6.743 1.671 1.00 0.00 C ATOM 332 SG CYS A 21 4.607 8.069 1.076 1.00 0.00 S ATOM 0 H CYS A 21 7.092 7.097 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 21 7.415 7.775 2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.503 5.875 1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.346 6.481 2.674 1.00 0.00 H new