USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=4 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 10 SER OG : rot 96:sc= 0.554 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -81:sc= 1.08 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 HE2:sc= -1.74 F(o=-2.9!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 -2.458 3.288 2.628 1.00 0.00 N ATOM 40 CA LEU A 3 -1.573 2.382 1.823 1.00 0.00 C ATOM 41 C LEU A 3 -0.125 2.275 2.346 1.00 0.00 C ATOM 42 O LEU A 3 0.139 2.527 3.503 1.00 0.00 O ATOM 43 CB LEU A 3 -1.585 2.899 0.352 1.00 0.00 C ATOM 44 CG LEU A 3 -3.005 2.887 -0.274 1.00 0.00 C ATOM 45 CD1 LEU A 3 -2.898 3.440 -1.713 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.552 1.439 -0.346 1.00 0.00 C ATOM 0 HA LEU A 3 -1.971 1.370 1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.189 3.914 0.324 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.921 2.281 -0.252 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.676 3.492 0.336 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.885 3.442 -2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.509 4.458 -1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.225 2.811 -2.296 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.549 1.448 -0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.889 0.830 -0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.604 1.019 0.659 1.00 0.00 H new ATOM 58 N CYS A 4 0.748 1.890 1.446 1.00 0.00 N ATOM 59 CA CYS A 4 2.212 1.703 1.677 1.00 0.00 C ATOM 60 C CYS A 4 2.829 2.678 2.687 1.00 0.00 C ATOM 61 O CYS A 4 3.381 2.271 3.690 1.00 0.00 O ATOM 62 CB CYS A 4 2.943 1.879 0.342 1.00 0.00 C ATOM 63 SG CYS A 4 2.387 0.999 -1.138 1.00 0.00 S ATOM 0 H CYS A 4 0.475 1.683 0.485 1.00 0.00 H new ATOM 0 HA CYS A 4 2.327 0.703 2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.929 2.943 0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.984 1.602 0.507 1.00 0.00 H new ATOM 68 N CYS A 5 2.699 3.944 2.380 1.00 0.00 N ATOM 69 CA CYS A 5 3.266 5.004 3.272 1.00 0.00 C ATOM 70 C CYS A 5 2.662 4.897 4.678 1.00 0.00 C ATOM 71 O CYS A 5 3.319 5.146 5.670 1.00 0.00 O ATOM 72 CB CYS A 5 2.956 6.393 2.689 1.00 0.00 C ATOM 73 SG CYS A 5 3.882 7.741 3.464 1.00 0.00 S ATOM 0 H CYS A 5 2.223 4.291 1.547 1.00 0.00 H new ATOM 0 HA CYS A 5 4.345 4.865 3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.173 6.384 1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.889 6.591 2.796 1.00 0.00 H new ATOM 78 N GLY A 6 1.411 4.521 4.691 1.00 0.00 N ATOM 79 CA GLY A 6 0.647 4.357 5.957 1.00 0.00 C ATOM 80 C GLY A 6 1.037 3.100 6.750 1.00 0.00 C ATOM 81 O GLY A 6 0.959 3.130 7.964 1.00 0.00 O ATOM 0 H GLY A 6 0.873 4.315 3.849 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.804 5.235 6.583 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.418 4.316 5.727 1.00 0.00 H new ATOM 85 N PHE A 7 1.443 2.039 6.084 1.00 0.00 N ATOM 86 CA PHE A 7 1.826 0.801 6.848 1.00 0.00 C ATOM 87 C PHE A 7 2.728 -0.246 6.138 1.00 0.00 C ATOM 88 O PHE A 7 2.697 -0.403 4.930 1.00 0.00 O ATOM 89 CB PHE A 7 0.509 0.098 7.330 1.00 0.00 C ATOM 90 CG PHE A 7 -0.502 -0.284 6.218 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.276 -0.098 4.863 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.708 -0.848 6.607 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.222 -0.463 3.933 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.656 -1.214 5.673 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.413 -1.020 4.332 1.00 0.00 C ATOM 0 H PHE A 7 1.525 1.975 5.069 1.00 0.00 H new ATOM 0 HA PHE A 7 2.458 1.169 7.657 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.781 -0.807 7.873 1.00 0.00 H new ATOM 0 HB3 PHE A 7 0.008 0.756 8.039 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.655 0.339 4.533 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.908 -1.003 7.657 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.027 -0.311 2.882 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.589 -1.653 5.994 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.153 -1.304 3.599 1.00 0.00 H new ATOM 120 N LYS A 9 2.318 -3.119 5.910 1.00 0.00 N ATOM 121 CA LYS A 9 1.417 -4.136 5.298 1.00 0.00 C ATOM 122 C LYS A 9 1.635 -4.058 3.790 1.00 0.00 C ATOM 123 O LYS A 9 1.853 -5.078 3.163 1.00 0.00 O ATOM 124 CB LYS A 9 -0.030 -3.763 5.780 1.00 0.00 C ATOM 125 CG LYS A 9 -1.203 -4.762 5.459 1.00 0.00 C ATOM 126 CD LYS A 9 -1.930 -4.687 4.072 1.00 0.00 C ATOM 127 CE LYS A 9 -1.085 -4.978 2.838 1.00 0.00 C ATOM 128 NZ LYS A 9 -1.950 -4.968 1.626 1.00 0.00 N ATOM 0 HA LYS A 9 1.602 -5.171 5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.004 -3.627 6.861 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.287 -2.797 5.345 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.808 -5.772 5.565 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.961 -4.633 6.231 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.763 -5.389 4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.356 -3.689 3.965 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.297 -4.232 2.741 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.596 -5.947 2.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.371 -5.167 0.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.687 -5.696 1.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.397 -4.034 1.526 1.00 0.00 H new ATOM 142 N SER A 10 1.585 -2.862 3.246 1.00 0.00 N ATOM 143 CA SER A 10 1.787 -2.719 1.771 1.00 0.00 C ATOM 144 C SER A 10 3.241 -2.378 1.439 1.00 0.00 C ATOM 145 O SER A 10 3.809 -2.996 0.565 1.00 0.00 O ATOM 146 CB SER A 10 0.844 -1.621 1.250 1.00 0.00 C ATOM 147 OG SER A 10 -0.457 -2.138 1.490 1.00 0.00 O ATOM 0 H SER A 10 1.416 -1.993 3.753 1.00 0.00 H new ATOM 0 HA SER A 10 1.559 -3.668 1.285 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.001 -0.679 1.775 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.006 -1.426 0.190 1.00 0.00 H new ATOM 0 HG SER A 10 -0.798 -1.785 2.338 1.00 0.00 H new ATOM 153 N CYS A 11 3.786 -1.419 2.146 1.00 0.00 N ATOM 154 CA CYS A 11 5.205 -0.940 1.962 1.00 0.00 C ATOM 155 C CYS A 11 6.256 -2.020 1.635 1.00 0.00 C ATOM 156 O CYS A 11 7.266 -1.728 1.023 1.00 0.00 O ATOM 157 CB CYS A 11 5.595 -0.218 3.240 1.00 0.00 C ATOM 158 SG CYS A 11 7.213 0.564 3.452 1.00 0.00 S ATOM 0 H CYS A 11 3.284 -0.921 2.881 1.00 0.00 H new ATOM 0 HA CYS A 11 5.207 -0.302 1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.848 0.559 3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.486 -0.937 4.052 1.00 0.00 H new ATOM 0 HG CYS A 11 7.281 1.108 4.631 1.00 0.00 H new ATOM 163 N ARG A 12 5.981 -3.230 2.052 1.00 0.00 N ATOM 164 CA ARG A 12 6.910 -4.378 1.810 1.00 0.00 C ATOM 165 C ARG A 12 6.643 -5.033 0.432 1.00 0.00 C ATOM 166 O ARG A 12 7.075 -6.140 0.176 1.00 0.00 O ATOM 167 CB ARG A 12 6.691 -5.359 3.003 1.00 0.00 C ATOM 168 CG ARG A 12 7.582 -6.644 3.013 1.00 0.00 C ATOM 169 CD ARG A 12 9.099 -6.335 3.053 1.00 0.00 C ATOM 170 NE ARG A 12 9.506 -5.649 1.787 1.00 0.00 N ATOM 171 CZ ARG A 12 10.638 -4.998 1.683 1.00 0.00 C ATOM 172 NH1 ARG A 12 11.463 -4.928 2.693 1.00 0.00 N ATOM 173 NH2 ARG A 12 10.907 -4.428 0.542 1.00 0.00 N ATOM 0 H ARG A 12 5.132 -3.476 2.562 1.00 0.00 H new ATOM 0 HA ARG A 12 7.952 -4.060 1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.865 -4.814 3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.645 -5.667 3.006 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.319 -7.254 3.877 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.362 -7.238 2.126 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.329 -5.703 3.911 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.665 -7.258 3.176 1.00 0.00 H new ATOM 0 HE ARG A 12 8.883 -5.690 0.980 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.229 -5.383 3.575 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.341 -4.418 2.600 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.246 -4.498 -0.231 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.779 -3.912 0.423 1.00 0.00 H new ATOM 187 N SER A 13 5.942 -4.328 -0.424 1.00 0.00 N ATOM 188 CA SER A 13 5.622 -4.865 -1.790 1.00 0.00 C ATOM 189 C SER A 13 6.368 -4.098 -2.889 1.00 0.00 C ATOM 190 O SER A 13 6.762 -2.961 -2.708 1.00 0.00 O ATOM 191 CB SER A 13 4.106 -4.755 -2.056 1.00 0.00 C ATOM 192 OG SER A 13 3.823 -3.364 -2.051 1.00 0.00 O ATOM 0 H SER A 13 5.574 -3.396 -0.235 1.00 0.00 H new ATOM 0 HA SER A 13 5.940 -5.907 -1.813 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.841 -5.207 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.533 -5.275 -1.288 1.00 0.00 H new ATOM 0 HG SER A 13 3.734 -3.052 -1.126 1.00 0.00 H new ATOM 198 N ARG A 14 6.523 -4.775 -4.001 1.00 0.00 N ATOM 199 CA ARG A 14 7.222 -4.207 -5.197 1.00 0.00 C ATOM 200 C ARG A 14 6.498 -2.903 -5.574 1.00 0.00 C ATOM 201 O ARG A 14 7.119 -1.881 -5.789 1.00 0.00 O ATOM 202 CB ARG A 14 7.138 -5.272 -6.323 1.00 0.00 C ATOM 203 CG ARG A 14 7.947 -4.948 -7.620 1.00 0.00 C ATOM 204 CD ARG A 14 7.530 -3.633 -8.319 1.00 0.00 C ATOM 205 NE ARG A 14 6.048 -3.628 -8.540 1.00 0.00 N ATOM 206 CZ ARG A 14 5.479 -4.312 -9.502 1.00 0.00 C ATOM 207 NH1 ARG A 14 6.191 -5.040 -10.320 1.00 0.00 N ATOM 208 NH2 ARG A 14 4.181 -4.239 -9.609 1.00 0.00 N ATOM 0 H ARG A 14 6.183 -5.728 -4.133 1.00 0.00 H new ATOM 0 HA ARG A 14 8.272 -3.976 -5.015 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.490 -6.224 -5.925 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.091 -5.407 -6.594 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.006 -4.892 -7.369 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.829 -5.773 -8.323 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.820 -2.778 -7.709 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.050 -3.535 -9.272 1.00 0.00 H new ATOM 0 HE ARG A 14 5.461 -3.072 -7.919 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.205 -5.082 -10.215 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.733 -5.567 -11.064 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.647 -3.664 -8.957 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.700 -4.757 -10.345 1.00 0.00 H new ATOM 222 N GLN A 15 5.191 -2.999 -5.625 1.00 0.00 N ATOM 223 CA GLN A 15 4.318 -1.836 -5.976 1.00 0.00 C ATOM 224 C GLN A 15 4.628 -0.632 -5.073 1.00 0.00 C ATOM 225 O GLN A 15 4.566 0.500 -5.514 1.00 0.00 O ATOM 226 CB GLN A 15 2.853 -2.284 -5.815 1.00 0.00 C ATOM 227 CG GLN A 15 1.885 -1.139 -6.183 1.00 0.00 C ATOM 228 CD GLN A 15 0.445 -1.635 -6.011 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.268 -1.865 -6.968 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.019 -1.813 -4.805 1.00 0.00 N ATOM 0 H GLN A 15 4.680 -3.860 -5.432 1.00 0.00 H new ATOM 0 HA GLN A 15 4.502 -1.520 -7.003 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.660 -3.148 -6.451 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.676 -2.600 -4.787 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.065 -0.273 -5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.053 -0.818 -7.211 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.574 -1.622 -3.997 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.975 -2.143 -4.670 1.00 0.00 H new ATOM 239 N CYS A 16 4.949 -0.925 -3.838 1.00 0.00 N ATOM 240 CA CYS A 16 5.275 0.154 -2.862 1.00 0.00 C ATOM 241 C CYS A 16 6.724 0.658 -2.922 1.00 0.00 C ATOM 242 O CYS A 16 6.990 1.751 -2.461 1.00 0.00 O ATOM 243 CB CYS A 16 5.014 -0.331 -1.454 1.00 0.00 C ATOM 244 SG CYS A 16 3.325 -0.778 -0.999 1.00 0.00 S ATOM 0 H CYS A 16 4.999 -1.872 -3.464 1.00 0.00 H new ATOM 0 HA CYS A 16 4.631 0.989 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.646 -1.202 -1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.348 0.447 -0.768 1.00 0.00 H new ATOM 249 N LYS A 17 7.620 -0.127 -3.473 1.00 0.00 N ATOM 250 CA LYS A 17 9.050 0.322 -3.559 1.00 0.00 C ATOM 251 C LYS A 17 9.239 1.723 -4.199 1.00 0.00 C ATOM 252 O LYS A 17 9.976 2.520 -3.649 1.00 0.00 O ATOM 253 CB LYS A 17 9.879 -0.707 -4.370 1.00 0.00 C ATOM 254 CG LYS A 17 9.890 -2.064 -3.627 1.00 0.00 C ATOM 255 CD LYS A 17 10.728 -3.122 -4.387 1.00 0.00 C ATOM 256 CE LYS A 17 12.212 -2.708 -4.467 1.00 0.00 C ATOM 257 NZ LYS A 17 12.989 -3.764 -5.176 1.00 0.00 N ATOM 0 H LYS A 17 7.428 -1.050 -3.863 1.00 0.00 H new ATOM 0 HA LYS A 17 9.397 0.392 -2.528 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.453 -0.829 -5.366 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.899 -0.345 -4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.297 -1.928 -2.625 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.868 -2.424 -3.510 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.643 -4.086 -3.885 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.329 -3.251 -5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.307 -1.758 -4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.613 -2.559 -3.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.989 -3.483 -5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.909 -4.662 -4.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.612 -3.885 -6.138 1.00 0.00 H new ATOM 286 N HIS A 19 7.540 4.222 -4.019 1.00 0.00 N ATOM 287 CA HIS A 19 6.944 5.319 -3.189 1.00 0.00 C ATOM 288 C HIS A 19 8.054 6.062 -2.448 1.00 0.00 C ATOM 289 O HIS A 19 9.036 5.463 -2.059 1.00 0.00 O ATOM 290 CB HIS A 19 5.955 4.732 -2.157 1.00 0.00 C ATOM 291 CG HIS A 19 4.761 4.068 -2.860 1.00 0.00 C ATOM 292 ND1 HIS A 19 4.684 3.281 -3.998 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 3.536 4.155 -2.457 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.434 2.933 -4.229 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 2.761 3.494 -3.255 1.00 0.00 N flip ATOM 0 HA HIS A 19 6.412 6.006 -3.847 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.467 4.001 -1.532 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.600 5.523 -1.497 1.00 0.00 H new ATOM 0 HD1 HIS A 19 5.481 3.010 -4.574 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.208 4.699 -1.584 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.052 2.325 -5.036 1.00 0.00 H new ATOM 303 N ARG A 20 7.871 7.346 -2.276 1.00 0.00 N ATOM 304 CA ARG A 20 8.895 8.174 -1.563 1.00 0.00 C ATOM 305 C ARG A 20 8.953 7.820 -0.067 1.00 0.00 C ATOM 306 O ARG A 20 9.901 8.163 0.613 1.00 0.00 O ATOM 307 CB ARG A 20 8.538 9.665 -1.729 1.00 0.00 C ATOM 308 CG ARG A 20 8.538 10.038 -3.233 1.00 0.00 C ATOM 309 CD ARG A 20 8.212 11.534 -3.402 1.00 0.00 C ATOM 310 NE ARG A 20 9.272 12.333 -2.710 1.00 0.00 N ATOM 311 CZ ARG A 20 9.266 13.642 -2.722 1.00 0.00 C ATOM 312 NH1 ARG A 20 8.323 14.298 -3.347 1.00 0.00 N ATOM 313 NH2 ARG A 20 10.225 14.264 -2.095 1.00 0.00 N ATOM 0 H ARG A 20 7.052 7.861 -2.600 1.00 0.00 H new ATOM 0 HA ARG A 20 9.874 7.969 -1.997 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.558 9.865 -1.295 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.257 10.283 -1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.511 9.817 -3.671 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.804 9.434 -3.766 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.171 11.795 -4.459 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.233 11.758 -2.980 1.00 0.00 H new ATOM 0 HE ARG A 20 10.019 11.844 -2.216 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.583 13.790 -3.831 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.327 15.318 -3.350 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.950 13.731 -1.615 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.250 15.284 -2.085 1.00 0.00 H new ATOM 327 N CYS A 21 7.930 7.140 0.390 1.00 0.00 N ATOM 328 CA CYS A 21 7.841 6.721 1.827 1.00 0.00 C ATOM 329 C CYS A 21 8.456 5.321 2.010 1.00 0.00 C ATOM 330 O CYS A 21 8.810 4.941 3.110 1.00 0.00 O ATOM 331 CB CYS A 21 6.379 6.651 2.253 1.00 0.00 C ATOM 332 SG CYS A 21 5.284 8.076 2.049 1.00 0.00 S ATOM 0 H CYS A 21 7.137 6.851 -0.183 1.00 0.00 H new ATOM 0 HA CYS A 21 8.381 7.450 2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.927 5.820 1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.366 6.386 3.310 1.00 0.00 H new