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 Set 1.1: A 15 GLN : amide:sc= -2.57! C(o=-3.5!,f=-4.3!) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -0.954 K(o=-3.5,f=-9.7!) USER MOD Single : A 9 LYS NZ :NH3+ -126:sc= 1.8 (180deg=-1.27) USER MOD Single : A 10 SER OG : rot 94:sc= 0.649 USER MOD Single : A 11 CYS SG : rot 13:sc= 1.24 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0465 USER MOD Single : A 17 LYS NZ :NH3+ -121:sc= -1.39 (180deg=-5.54!) USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 -2.354 2.124 2.865 1.00 0.00 N ATOM 40 CA LEU A 3 -1.521 1.058 2.226 1.00 0.00 C ATOM 41 C LEU A 3 0.005 1.339 2.194 1.00 0.00 C ATOM 42 O LEU A 3 0.602 1.710 3.184 1.00 0.00 O ATOM 43 CB LEU A 3 -2.100 0.859 0.787 1.00 0.00 C ATOM 44 CG LEU A 3 -3.598 0.450 0.805 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.092 0.357 -0.656 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.765 -0.941 1.463 1.00 0.00 C ATOM 0 HA LEU A 3 -1.587 0.154 2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.985 1.783 0.221 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.523 0.093 0.268 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.168 1.188 1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.144 0.071 -0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.975 1.326 -1.142 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.507 -0.391 -1.191 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.820 -1.216 1.469 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.200 -1.682 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.393 -0.906 2.487 1.00 0.00 H new ATOM 58 N CYS A 4 0.580 1.142 1.036 1.00 0.00 N ATOM 59 CA CYS A 4 2.030 1.340 0.757 1.00 0.00 C ATOM 60 C CYS A 4 2.731 2.451 1.532 1.00 0.00 C ATOM 61 O CYS A 4 3.732 2.200 2.176 1.00 0.00 O ATOM 62 CB CYS A 4 2.223 1.648 -0.722 1.00 0.00 C ATOM 63 SG CYS A 4 1.579 0.587 -2.036 1.00 0.00 S ATOM 0 H CYS A 4 0.059 0.829 0.217 1.00 0.00 H new ATOM 0 HA CYS A 4 2.484 0.404 1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.803 2.640 -0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.298 1.726 -0.885 1.00 0.00 H new ATOM 68 N CYS A 5 2.185 3.636 1.449 1.00 0.00 N ATOM 69 CA CYS A 5 2.824 4.781 2.166 1.00 0.00 C ATOM 70 C CYS A 5 2.186 5.022 3.543 1.00 0.00 C ATOM 71 O CYS A 5 2.776 5.669 4.385 1.00 0.00 O ATOM 72 CB CYS A 5 2.702 6.019 1.235 1.00 0.00 C ATOM 73 SG CYS A 5 3.836 7.423 1.427 1.00 0.00 S ATOM 0 H CYS A 5 1.339 3.860 0.925 1.00 0.00 H new ATOM 0 HA CYS A 5 3.872 4.568 2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.800 5.663 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.689 6.405 1.343 1.00 0.00 H new ATOM 78 N GLY A 6 1.003 4.495 3.748 1.00 0.00 N ATOM 79 CA GLY A 6 0.317 4.682 5.064 1.00 0.00 C ATOM 80 C GLY A 6 1.083 3.886 6.128 1.00 0.00 C ATOM 81 O GLY A 6 1.555 4.451 7.096 1.00 0.00 O ATOM 0 H GLY A 6 0.485 3.945 3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.288 5.739 5.329 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.716 4.339 5.005 1.00 0.00 H new ATOM 85 N PHE A 7 1.179 2.597 5.906 1.00 0.00 N ATOM 86 CA PHE A 7 1.905 1.696 6.853 1.00 0.00 C ATOM 87 C PHE A 7 2.851 0.735 6.093 1.00 0.00 C ATOM 88 O PHE A 7 2.580 0.328 4.975 1.00 0.00 O ATOM 89 CB PHE A 7 0.851 0.898 7.715 1.00 0.00 C ATOM 90 CG PHE A 7 -0.183 0.091 6.904 1.00 0.00 C ATOM 91 CD1 PHE A 7 0.188 -0.938 6.059 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.528 0.401 7.021 1.00 0.00 C ATOM 93 CE1 PHE A 7 -0.757 -1.638 5.347 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.476 -0.303 6.305 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.088 -1.323 5.466 1.00 0.00 C ATOM 0 H PHE A 7 0.778 2.125 5.095 1.00 0.00 H new ATOM 0 HA PHE A 7 2.527 2.297 7.516 1.00 0.00 H new ATOM 0 HB2 PHE A 7 1.387 0.214 8.373 1.00 0.00 H new ATOM 0 HB3 PHE A 7 0.318 1.603 8.353 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.232 -1.195 5.957 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.838 1.200 7.678 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.451 -2.439 4.691 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.522 -0.053 6.403 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.828 -1.873 4.904 1.00 0.00 H new ATOM 120 N LYS A 9 3.655 -2.213 6.106 1.00 0.00 N ATOM 121 CA LYS A 9 3.266 -3.605 5.738 1.00 0.00 C ATOM 122 C LYS A 9 3.046 -3.695 4.226 1.00 0.00 C ATOM 123 O LYS A 9 3.348 -4.721 3.643 1.00 0.00 O ATOM 124 CB LYS A 9 1.966 -4.005 6.479 1.00 0.00 C ATOM 125 CG LYS A 9 2.198 -3.937 8.012 1.00 0.00 C ATOM 126 CD LYS A 9 0.934 -4.396 8.794 1.00 0.00 C ATOM 127 CE LYS A 9 -0.280 -3.485 8.523 1.00 0.00 C ATOM 128 NZ LYS A 9 0.027 -2.088 8.940 1.00 0.00 N ATOM 0 HA LYS A 9 4.065 -4.287 6.029 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.153 -3.337 6.194 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.667 -5.013 6.191 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.045 -4.568 8.282 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.456 -2.917 8.298 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.687 -5.420 8.514 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.151 -4.401 9.862 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.534 -3.509 7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.150 -3.853 9.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.706 -1.753 9.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.953 -2.062 9.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.049 -1.472 8.102 1.00 0.00 H new ATOM 142 N SER A 10 2.539 -2.642 3.621 1.00 0.00 N ATOM 143 CA SER A 10 2.317 -2.698 2.151 1.00 0.00 C ATOM 144 C SER A 10 3.627 -2.450 1.381 1.00 0.00 C ATOM 145 O SER A 10 3.739 -2.898 0.259 1.00 0.00 O ATOM 146 CB SER A 10 1.269 -1.652 1.803 1.00 0.00 C ATOM 147 OG SER A 10 0.081 -2.107 2.433 1.00 0.00 O ATOM 0 H SER A 10 2.277 -1.768 4.076 1.00 0.00 H new ATOM 0 HA SER A 10 1.969 -3.689 1.861 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.558 -0.666 2.167 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.137 -1.567 0.724 1.00 0.00 H new ATOM 0 HG SER A 10 -0.005 -1.685 3.313 1.00 0.00 H new ATOM 153 N CYS A 11 4.575 -1.761 1.986 1.00 0.00 N ATOM 154 CA CYS A 11 5.886 -1.480 1.296 1.00 0.00 C ATOM 155 C CYS A 11 6.650 -2.721 0.810 1.00 0.00 C ATOM 156 O CYS A 11 7.586 -2.598 0.043 1.00 0.00 O ATOM 157 CB CYS A 11 6.845 -0.712 2.225 1.00 0.00 C ATOM 158 SG CYS A 11 6.467 0.990 2.697 1.00 0.00 S ATOM 0 H CYS A 11 4.498 -1.380 2.929 1.00 0.00 H new ATOM 0 HA CYS A 11 5.592 -0.898 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.940 -1.291 3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.825 -0.707 1.748 1.00 0.00 H new ATOM 0 HG CYS A 11 5.241 1.270 2.368 1.00 0.00 H new ATOM 163 N ARG A 12 6.231 -3.874 1.260 1.00 0.00 N ATOM 164 CA ARG A 12 6.910 -5.142 0.850 1.00 0.00 C ATOM 165 C ARG A 12 6.446 -5.549 -0.566 1.00 0.00 C ATOM 166 O ARG A 12 6.965 -6.480 -1.152 1.00 0.00 O ATOM 167 CB ARG A 12 6.547 -6.194 1.919 1.00 0.00 C ATOM 168 CG ARG A 12 7.274 -7.539 1.681 1.00 0.00 C ATOM 169 CD ARG A 12 6.904 -8.549 2.792 1.00 0.00 C ATOM 170 NE ARG A 12 7.340 -8.011 4.123 1.00 0.00 N ATOM 171 CZ ARG A 12 6.533 -7.349 4.921 1.00 0.00 C ATOM 172 NH1 ARG A 12 5.289 -7.121 4.589 1.00 0.00 N ATOM 173 NH2 ARG A 12 7.014 -6.927 6.057 1.00 0.00 N ATOM 0 H ARG A 12 5.444 -3.994 1.897 1.00 0.00 H new ATOM 0 HA ARG A 12 7.993 -5.035 0.795 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.806 -5.812 2.906 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.470 -6.359 1.914 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.999 -7.942 0.706 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.352 -7.381 1.668 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.828 -8.726 2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.384 -9.509 2.601 1.00 0.00 H new ATOM 0 HE ARG A 12 8.303 -8.166 4.421 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.929 -7.459 3.696 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.678 -6.605 5.223 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.987 -7.114 6.300 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.418 -6.409 6.703 1.00 0.00 H new ATOM 187 N SER A 13 5.478 -4.824 -1.072 1.00 0.00 N ATOM 188 CA SER A 13 4.922 -5.091 -2.431 1.00 0.00 C ATOM 189 C SER A 13 5.820 -4.444 -3.497 1.00 0.00 C ATOM 190 O SER A 13 6.506 -3.475 -3.235 1.00 0.00 O ATOM 191 CB SER A 13 3.503 -4.503 -2.507 1.00 0.00 C ATOM 192 OG SER A 13 3.045 -4.807 -3.817 1.00 0.00 O ATOM 0 H SER A 13 5.042 -4.040 -0.586 1.00 0.00 H new ATOM 0 HA SER A 13 4.885 -6.165 -2.614 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.853 -4.943 -1.750 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.512 -3.427 -2.333 1.00 0.00 H new ATOM 0 HG SER A 13 2.136 -4.459 -3.935 1.00 0.00 H new ATOM 198 N ARG A 14 5.771 -5.022 -4.672 1.00 0.00 N ATOM 199 CA ARG A 14 6.578 -4.527 -5.830 1.00 0.00 C ATOM 200 C ARG A 14 6.179 -3.081 -6.178 1.00 0.00 C ATOM 201 O ARG A 14 7.018 -2.229 -6.398 1.00 0.00 O ATOM 202 CB ARG A 14 6.315 -5.468 -7.034 1.00 0.00 C ATOM 203 CG ARG A 14 7.073 -5.078 -8.342 1.00 0.00 C ATOM 204 CD ARG A 14 8.606 -5.243 -8.236 1.00 0.00 C ATOM 205 NE ARG A 14 9.162 -4.332 -7.190 1.00 0.00 N ATOM 206 CZ ARG A 14 10.304 -4.588 -6.603 1.00 0.00 C ATOM 207 NH1 ARG A 14 10.998 -5.651 -6.918 1.00 0.00 N ATOM 208 NH2 ARG A 14 10.725 -3.754 -5.696 1.00 0.00 N ATOM 0 H ARG A 14 5.192 -5.835 -4.881 1.00 0.00 H new ATOM 0 HA ARG A 14 7.639 -4.528 -5.580 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.599 -6.482 -6.754 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.245 -5.482 -7.240 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.705 -5.693 -9.163 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.843 -4.042 -8.591 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.850 -6.277 -7.992 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.068 -5.025 -9.199 1.00 0.00 H new ATOM 0 HE ARG A 14 8.642 -3.495 -6.928 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.651 -6.294 -7.630 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.886 -5.837 -6.452 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.169 -2.931 -5.462 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.611 -3.923 -5.219 1.00 0.00 H new ATOM 222 N GLN A 15 4.885 -2.877 -6.208 1.00 0.00 N ATOM 223 CA GLN A 15 4.296 -1.541 -6.532 1.00 0.00 C ATOM 224 C GLN A 15 4.517 -0.532 -5.394 1.00 0.00 C ATOM 225 O GLN A 15 4.701 0.639 -5.659 1.00 0.00 O ATOM 226 CB GLN A 15 2.785 -1.782 -6.818 1.00 0.00 C ATOM 227 CG GLN A 15 2.015 -0.515 -7.301 1.00 0.00 C ATOM 228 CD GLN A 15 1.950 0.598 -6.244 1.00 0.00 C ATOM 229 OE1 GLN A 15 2.178 1.756 -6.530 1.00 0.00 O ATOM 230 NE2 GLN A 15 1.645 0.296 -5.013 1.00 0.00 N ATOM 0 H GLN A 15 4.194 -3.602 -6.016 1.00 0.00 H new ATOM 0 HA GLN A 15 4.783 -1.101 -7.402 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.690 -2.561 -7.574 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.311 -2.158 -5.911 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.496 -0.126 -8.198 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.001 -0.800 -7.581 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.451 -0.673 -4.759 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.600 1.028 -4.304 1.00 0.00 H new ATOM 239 N CYS A 16 4.498 -1.003 -4.170 1.00 0.00 N ATOM 240 CA CYS A 16 4.700 -0.088 -3.001 1.00 0.00 C ATOM 241 C CYS A 16 6.161 0.296 -2.702 1.00 0.00 C ATOM 242 O CYS A 16 6.403 1.361 -2.164 1.00 0.00 O ATOM 243 CB CYS A 16 4.155 -0.724 -1.738 1.00 0.00 C ATOM 244 SG CYS A 16 2.416 -1.180 -1.566 1.00 0.00 S ATOM 0 H CYS A 16 4.351 -1.983 -3.929 1.00 0.00 H new ATOM 0 HA CYS A 16 4.171 0.821 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.735 -1.631 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.383 -0.041 -0.919 1.00 0.00 H new ATOM 249 N LYS A 17 7.079 -0.570 -3.052 1.00 0.00 N ATOM 250 CA LYS A 17 8.540 -0.323 -2.810 1.00 0.00 C ATOM 251 C LYS A 17 9.006 1.120 -3.131 1.00 0.00 C ATOM 252 O LYS A 17 9.669 1.714 -2.302 1.00 0.00 O ATOM 253 CB LYS A 17 9.312 -1.404 -3.650 1.00 0.00 C ATOM 254 CG LYS A 17 10.871 -1.398 -3.471 1.00 0.00 C ATOM 255 CD LYS A 17 11.614 -0.166 -4.067 1.00 0.00 C ATOM 256 CE LYS A 17 11.332 -0.021 -5.577 1.00 0.00 C ATOM 257 NZ LYS A 17 11.777 -1.233 -6.320 1.00 0.00 N ATOM 0 H LYS A 17 6.875 -1.460 -3.506 1.00 0.00 H new ATOM 0 HA LYS A 17 8.754 -0.416 -1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.935 -2.390 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.082 -1.254 -4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.096 -1.455 -2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.275 -2.300 -3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.299 0.739 -3.547 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.687 -0.271 -3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.266 0.138 -5.738 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.848 0.858 -5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.483 -0.963 -7.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.200 -1.912 -5.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.960 -1.672 -6.790 1.00 0.00 H new ATOM 286 N HIS A 19 7.760 4.046 -3.186 1.00 0.00 N ATOM 287 CA HIS A 19 7.024 5.223 -2.621 1.00 0.00 C ATOM 288 C HIS A 19 7.931 6.052 -1.709 1.00 0.00 C ATOM 289 O HIS A 19 8.972 5.590 -1.289 1.00 0.00 O ATOM 290 CB HIS A 19 5.797 4.722 -1.829 1.00 0.00 C ATOM 291 CG HIS A 19 4.781 4.050 -2.769 1.00 0.00 C ATOM 292 ND1 HIS A 19 3.533 3.877 -2.484 1.00 0.00 N ATOM 293 CD2 HIS A 19 4.912 3.507 -4.040 1.00 0.00 C ATOM 294 CE1 HIS A 19 2.932 3.289 -3.470 1.00 0.00 C ATOM 295 NE2 HIS A 19 3.752 3.040 -4.459 1.00 0.00 N ATOM 0 HA HIS A 19 6.699 5.861 -3.443 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.116 4.014 -1.064 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.325 5.558 -1.313 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.832 3.472 -4.605 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.882 3.035 -3.475 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.542 2.589 -5.349 1.00 0.00 H new ATOM 303 N ARG A 20 7.497 7.256 -1.433 1.00 0.00 N ATOM 304 CA ARG A 20 8.281 8.180 -0.552 1.00 0.00 C ATOM 305 C ARG A 20 8.383 7.637 0.879 1.00 0.00 C ATOM 306 O ARG A 20 9.352 7.892 1.567 1.00 0.00 O ATOM 307 CB ARG A 20 7.592 9.563 -0.534 1.00 0.00 C ATOM 308 CG ARG A 20 7.521 10.186 -1.953 1.00 0.00 C ATOM 309 CD ARG A 20 8.937 10.418 -2.529 1.00 0.00 C ATOM 310 NE ARG A 20 8.806 11.046 -3.881 1.00 0.00 N ATOM 311 CZ ARG A 20 8.599 12.332 -4.032 1.00 0.00 C ATOM 312 NH1 ARG A 20 8.496 13.118 -2.993 1.00 0.00 N ATOM 313 NH2 ARG A 20 8.499 12.798 -5.245 1.00 0.00 N ATOM 0 H ARG A 20 6.622 7.644 -1.784 1.00 0.00 H new ATOM 0 HA ARG A 20 9.292 8.265 -0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.585 9.463 -0.130 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.137 10.233 0.131 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.959 9.528 -2.615 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.982 11.132 -1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.514 11.063 -1.866 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.475 9.473 -2.601 1.00 0.00 H new ATOM 0 HE ARG A 20 8.880 10.456 -4.710 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.577 12.733 -2.052 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.335 14.117 -3.123 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.582 12.167 -6.042 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.338 13.794 -5.397 1.00 0.00 H new ATOM 327 N CYS A 21 7.375 6.901 1.277 1.00 0.00 N ATOM 328 CA CYS A 21 7.350 6.310 2.654 1.00 0.00 C ATOM 329 C CYS A 21 8.103 4.971 2.666 1.00 0.00 C ATOM 330 O CYS A 21 8.472 4.477 3.714 1.00 0.00 O ATOM 331 CB CYS A 21 5.927 6.025 3.094 1.00 0.00 C ATOM 332 SG CYS A 21 4.667 7.314 3.263 1.00 0.00 S ATOM 0 H CYS A 21 6.561 6.682 0.703 1.00 0.00 H new ATOM 0 HA CYS A 21 7.817 7.030 3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.528 5.293 2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.996 5.532 4.064 1.00 0.00 H new