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= -1.74! C(o=-3.5!,f=-4.3!) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -1.73! C(o=-3.5!,f=-7.2!) USER MOD Single : A 9 LYS NZ :NH3+ 161:sc= -0.031 (180deg=-0.515) USER MOD Single : A 10 SER OG : rot 100:sc= 0.278 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -85:sc= 0.972 USER MOD Single : A 17 LYS NZ :NH3+ -143:sc= -2.63! (180deg=-5.29!) USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 -1.676 3.036 1.763 1.00 0.00 N ATOM 40 CA LEU A 3 -1.497 1.620 2.195 1.00 0.00 C ATOM 41 C LEU A 3 -0.036 1.460 2.619 1.00 0.00 C ATOM 42 O LEU A 3 0.268 1.254 3.776 1.00 0.00 O ATOM 43 CB LEU A 3 -1.815 0.645 1.018 1.00 0.00 C ATOM 44 CG LEU A 3 -3.305 0.649 0.552 1.00 0.00 C ATOM 45 CD1 LEU A 3 -3.767 2.018 0.002 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.471 -0.414 -0.557 1.00 0.00 C ATOM 0 HA LEU A 3 -2.174 1.384 3.016 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.182 0.904 0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.546 -0.367 1.320 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.922 0.430 1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.811 1.953 -0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.663 2.776 0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.153 2.291 -0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.507 -0.427 -0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.817 -0.171 -1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.206 -1.395 -0.163 1.00 0.00 H new ATOM 58 N CYS A 4 0.805 1.563 1.627 1.00 0.00 N ATOM 59 CA CYS A 4 2.285 1.452 1.756 1.00 0.00 C ATOM 60 C CYS A 4 2.848 2.424 2.804 1.00 0.00 C ATOM 61 O CYS A 4 3.470 2.022 3.768 1.00 0.00 O ATOM 62 CB CYS A 4 2.933 1.781 0.408 1.00 0.00 C ATOM 63 SG CYS A 4 2.344 1.006 -1.115 1.00 0.00 S ATOM 0 H CYS A 4 0.501 1.731 0.668 1.00 0.00 H new ATOM 0 HA CYS A 4 2.510 0.433 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.855 2.859 0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.994 1.547 0.497 1.00 0.00 H new ATOM 68 N CYS A 5 2.585 3.684 2.561 1.00 0.00 N ATOM 69 CA CYS A 5 3.071 4.763 3.470 1.00 0.00 C ATOM 70 C CYS A 5 2.296 4.788 4.790 1.00 0.00 C ATOM 71 O CYS A 5 2.875 5.007 5.836 1.00 0.00 O ATOM 72 CB CYS A 5 2.924 6.119 2.761 1.00 0.00 C ATOM 73 SG CYS A 5 3.878 7.470 3.497 1.00 0.00 S ATOM 0 H CYS A 5 2.047 4.013 1.760 1.00 0.00 H new ATOM 0 HA CYS A 5 4.117 4.565 3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.228 6.004 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.870 6.398 2.756 1.00 0.00 H new ATOM 78 N GLY A 6 1.008 4.564 4.699 1.00 0.00 N ATOM 79 CA GLY A 6 0.152 4.566 5.926 1.00 0.00 C ATOM 80 C GLY A 6 0.567 3.444 6.883 1.00 0.00 C ATOM 81 O GLY A 6 0.524 3.618 8.086 1.00 0.00 O ATOM 0 H GLY A 6 0.512 4.380 3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.234 5.529 6.430 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.894 4.442 5.645 1.00 0.00 H new ATOM 85 N PHE A 7 0.955 2.327 6.317 1.00 0.00 N ATOM 86 CA PHE A 7 1.385 1.159 7.143 1.00 0.00 C ATOM 87 C PHE A 7 2.246 0.127 6.367 1.00 0.00 C ATOM 88 O PHE A 7 1.979 -0.204 5.223 1.00 0.00 O ATOM 89 CB PHE A 7 0.112 0.483 7.724 1.00 0.00 C ATOM 90 CG PHE A 7 -0.872 0.079 6.616 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.711 -1.115 5.948 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.931 0.901 6.280 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.592 -1.490 4.955 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.814 0.530 5.289 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.645 -0.667 4.626 1.00 0.00 C ATOM 0 H PHE A 7 0.992 2.175 5.309 1.00 0.00 H new ATOM 0 HA PHE A 7 2.031 1.531 7.938 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.398 -0.399 8.297 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.380 1.167 8.416 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.113 -1.764 6.204 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.067 1.839 6.797 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.456 -2.428 4.437 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.639 1.178 5.032 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.337 -0.958 3.850 1.00 0.00 H new ATOM 120 N LYS A 9 2.720 -2.833 6.047 1.00 0.00 N ATOM 121 CA LYS A 9 2.230 -4.133 5.502 1.00 0.00 C ATOM 122 C LYS A 9 2.213 -4.071 3.974 1.00 0.00 C ATOM 123 O LYS A 9 2.515 -5.066 3.342 1.00 0.00 O ATOM 124 CB LYS A 9 0.800 -4.421 6.035 1.00 0.00 C ATOM 125 CG LYS A 9 0.262 -5.790 5.531 1.00 0.00 C ATOM 126 CD LYS A 9 1.158 -6.958 6.014 1.00 0.00 C ATOM 127 CE LYS A 9 0.588 -8.293 5.504 1.00 0.00 C ATOM 128 NZ LYS A 9 0.555 -8.303 4.013 1.00 0.00 N ATOM 0 HA LYS A 9 2.896 -4.934 5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.810 -4.413 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.126 -3.626 5.716 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.757 -5.938 5.890 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.219 -5.788 4.442 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.176 -6.823 5.649 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.208 -6.965 7.103 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.199 -9.120 5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.417 -8.442 5.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.483 -9.284 3.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.268 -7.760 3.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.426 -7.872 3.644 1.00 0.00 H new ATOM 142 N SER A 10 1.871 -2.931 3.413 1.00 0.00 N ATOM 143 CA SER A 10 1.851 -2.860 1.922 1.00 0.00 C ATOM 144 C SER A 10 3.252 -2.499 1.419 1.00 0.00 C ATOM 145 O SER A 10 3.665 -2.970 0.381 1.00 0.00 O ATOM 146 CB SER A 10 0.822 -1.808 1.510 1.00 0.00 C ATOM 147 OG SER A 10 -0.400 -2.330 2.009 1.00 0.00 O ATOM 0 H SER A 10 1.614 -2.076 3.907 1.00 0.00 H new ATOM 0 HA SER A 10 1.573 -3.818 1.484 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.049 -0.833 1.942 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.791 -1.678 0.428 1.00 0.00 H new ATOM 0 HG SER A 10 -0.624 -1.888 2.854 1.00 0.00 H new ATOM 153 N CYS A 11 3.929 -1.680 2.185 1.00 0.00 N ATOM 154 CA CYS A 11 5.322 -1.192 1.886 1.00 0.00 C ATOM 155 C CYS A 11 6.322 -2.288 1.457 1.00 0.00 C ATOM 156 O CYS A 11 7.335 -1.996 0.850 1.00 0.00 O ATOM 157 CB CYS A 11 5.804 -0.492 3.148 1.00 0.00 C ATOM 158 SG CYS A 11 7.422 0.305 3.296 1.00 0.00 S ATOM 0 H CYS A 11 3.553 -1.307 3.057 1.00 0.00 H new ATOM 0 HA CYS A 11 5.277 -0.531 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.063 0.275 3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.753 -1.232 3.947 1.00 0.00 H new ATOM 0 HG CYS A 11 7.547 0.816 4.485 1.00 0.00 H new ATOM 163 N ARG A 12 5.995 -3.511 1.787 1.00 0.00 N ATOM 164 CA ARG A 12 6.858 -4.690 1.452 1.00 0.00 C ATOM 165 C ARG A 12 6.705 -5.163 -0.015 1.00 0.00 C ATOM 166 O ARG A 12 7.473 -5.988 -0.473 1.00 0.00 O ATOM 167 CB ARG A 12 6.465 -5.800 2.456 1.00 0.00 C ATOM 168 CG ARG A 12 7.319 -7.083 2.300 1.00 0.00 C ATOM 169 CD ARG A 12 6.857 -8.127 3.335 1.00 0.00 C ATOM 170 NE ARG A 12 7.049 -7.556 4.707 1.00 0.00 N ATOM 171 CZ ARG A 12 6.369 -7.988 5.741 1.00 0.00 C ATOM 172 NH1 ARG A 12 5.490 -8.947 5.616 1.00 0.00 N ATOM 173 NH2 ARG A 12 6.598 -7.429 6.897 1.00 0.00 N ATOM 0 H ARG A 12 5.140 -3.750 2.290 1.00 0.00 H new ATOM 0 HA ARG A 12 7.911 -4.422 1.537 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.573 -5.419 3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.413 -6.051 2.319 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.216 -7.483 1.291 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.374 -6.852 2.445 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.809 -8.381 3.174 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.429 -9.048 3.225 1.00 0.00 H new ATOM 0 HE ARG A 12 7.730 -6.808 4.840 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.324 -9.371 4.703 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.970 -9.271 6.431 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.288 -6.681 6.974 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.087 -7.739 7.724 1.00 0.00 H new ATOM 187 N SER A 13 5.734 -4.629 -0.712 1.00 0.00 N ATOM 188 CA SER A 13 5.494 -5.021 -2.139 1.00 0.00 C ATOM 189 C SER A 13 6.297 -4.169 -3.125 1.00 0.00 C ATOM 190 O SER A 13 6.647 -3.041 -2.837 1.00 0.00 O ATOM 191 CB SER A 13 3.993 -4.878 -2.457 1.00 0.00 C ATOM 192 OG SER A 13 3.708 -3.498 -2.275 1.00 0.00 O ATOM 0 H SER A 13 5.087 -3.928 -0.350 1.00 0.00 H new ATOM 0 HA SER A 13 5.822 -6.054 -2.254 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.774 -5.195 -3.477 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.388 -5.497 -1.794 1.00 0.00 H new ATOM 0 HG SER A 13 3.517 -3.325 -1.329 1.00 0.00 H new ATOM 198 N ARG A 14 6.555 -4.759 -4.268 1.00 0.00 N ATOM 199 CA ARG A 14 7.326 -4.057 -5.341 1.00 0.00 C ATOM 200 C ARG A 14 6.546 -2.801 -5.755 1.00 0.00 C ATOM 201 O ARG A 14 7.127 -1.797 -6.114 1.00 0.00 O ATOM 202 CB ARG A 14 7.493 -5.012 -6.541 1.00 0.00 C ATOM 203 CG ARG A 14 8.321 -4.321 -7.656 1.00 0.00 C ATOM 204 CD ARG A 14 8.496 -5.266 -8.857 1.00 0.00 C ATOM 205 NE ARG A 14 7.142 -5.600 -9.403 1.00 0.00 N ATOM 206 CZ ARG A 14 6.995 -6.173 -10.572 1.00 0.00 C ATOM 207 NH1 ARG A 14 8.033 -6.474 -11.305 1.00 0.00 N ATOM 208 NH2 ARG A 14 5.781 -6.430 -10.976 1.00 0.00 N ATOM 0 H ARG A 14 6.261 -5.707 -4.505 1.00 0.00 H new ATOM 0 HA ARG A 14 8.314 -3.765 -4.984 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.990 -5.928 -6.221 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.515 -5.299 -6.927 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.822 -3.406 -7.975 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.297 -4.032 -7.267 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.107 -4.792 -9.625 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.015 -6.174 -8.551 1.00 0.00 H new ATOM 0 HE ARG A 14 6.314 -5.376 -8.851 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.973 -6.263 -10.969 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.904 -6.920 -12.213 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.985 -6.185 -10.387 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.628 -6.875 -11.881 1.00 0.00 H new ATOM 222 N GLN A 15 5.243 -2.919 -5.681 1.00 0.00 N ATOM 223 CA GLN A 15 4.323 -1.797 -6.041 1.00 0.00 C ATOM 224 C GLN A 15 4.631 -0.599 -5.131 1.00 0.00 C ATOM 225 O GLN A 15 4.617 0.533 -5.575 1.00 0.00 O ATOM 226 CB GLN A 15 2.869 -2.314 -5.852 1.00 0.00 C ATOM 227 CG GLN A 15 1.781 -1.268 -6.237 1.00 0.00 C ATOM 228 CD GLN A 15 1.805 -0.026 -5.331 1.00 0.00 C ATOM 229 OE1 GLN A 15 1.784 1.096 -5.797 1.00 0.00 O ATOM 230 NE2 GLN A 15 1.848 -0.178 -4.036 1.00 0.00 N ATOM 0 H GLN A 15 4.768 -3.769 -5.378 1.00 0.00 H new ATOM 0 HA GLN A 15 4.452 -1.470 -7.073 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.729 -3.210 -6.456 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.728 -2.606 -4.811 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.929 -0.960 -7.272 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.798 -1.735 -6.180 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.866 -1.115 -3.633 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.864 0.640 -3.427 1.00 0.00 H new ATOM 239 N CYS A 16 4.900 -0.901 -3.885 1.00 0.00 N ATOM 240 CA CYS A 16 5.217 0.162 -2.890 1.00 0.00 C ATOM 241 C CYS A 16 6.664 0.669 -2.926 1.00 0.00 C ATOM 242 O CYS A 16 6.910 1.777 -2.493 1.00 0.00 O ATOM 243 CB CYS A 16 4.933 -0.354 -1.500 1.00 0.00 C ATOM 244 SG CYS A 16 3.234 -0.799 -1.085 1.00 0.00 S ATOM 0 H CYS A 16 4.913 -1.851 -3.514 1.00 0.00 H new ATOM 0 HA CYS A 16 4.584 1.008 -3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.556 -1.233 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.261 0.405 -0.790 1.00 0.00 H new ATOM 249 N LYS A 17 7.579 -0.128 -3.423 1.00 0.00 N ATOM 250 CA LYS A 17 9.007 0.332 -3.480 1.00 0.00 C ATOM 251 C LYS A 17 9.211 1.725 -4.140 1.00 0.00 C ATOM 252 O LYS A 17 9.930 2.532 -3.582 1.00 0.00 O ATOM 253 CB LYS A 17 9.870 -0.701 -4.249 1.00 0.00 C ATOM 254 CG LYS A 17 9.899 -2.037 -3.473 1.00 0.00 C ATOM 255 CD LYS A 17 10.737 -3.147 -4.182 1.00 0.00 C ATOM 256 CE LYS A 17 12.247 -2.814 -4.302 1.00 0.00 C ATOM 257 NZ LYS A 17 12.491 -1.647 -5.196 1.00 0.00 N ATOM 0 H LYS A 17 7.405 -1.065 -3.788 1.00 0.00 H new ATOM 0 HA LYS A 17 9.317 0.423 -2.439 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.462 -0.858 -5.248 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.884 -0.320 -4.375 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.309 -1.862 -2.478 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.878 -2.393 -3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.624 -4.081 -3.632 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.331 -3.313 -5.180 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.652 -2.603 -3.312 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.781 -3.683 -4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.361 -1.805 -5.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.688 -1.535 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.594 -0.786 -4.622 1.00 0.00 H new ATOM 286 N HIS A 19 7.566 4.230 -4.028 1.00 0.00 N ATOM 287 CA HIS A 19 6.986 5.339 -3.204 1.00 0.00 C ATOM 288 C HIS A 19 8.122 5.981 -2.406 1.00 0.00 C ATOM 289 O HIS A 19 9.037 5.293 -2.003 1.00 0.00 O ATOM 290 CB HIS A 19 5.930 4.781 -2.227 1.00 0.00 C ATOM 291 CG HIS A 19 4.756 4.141 -2.986 1.00 0.00 C ATOM 292 ND1 HIS A 19 3.509 4.320 -2.696 1.00 0.00 N ATOM 293 CD2 HIS A 19 4.725 3.283 -4.073 1.00 0.00 C ATOM 294 CE1 HIS A 19 2.765 3.647 -3.515 1.00 0.00 C ATOM 295 NE2 HIS A 19 3.481 2.986 -4.389 1.00 0.00 N ATOM 0 HA HIS A 19 6.507 6.072 -3.854 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.391 4.041 -1.573 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.560 5.584 -1.589 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.598 2.910 -4.589 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.686 3.633 -3.481 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.152 2.381 -5.141 1.00 0.00 H new ATOM 303 N ARG A 20 8.040 7.270 -2.197 1.00 0.00 N ATOM 304 CA ARG A 20 9.109 7.980 -1.421 1.00 0.00 C ATOM 305 C ARG A 20 9.104 7.548 0.055 1.00 0.00 C ATOM 306 O ARG A 20 10.077 7.743 0.758 1.00 0.00 O ATOM 307 CB ARG A 20 8.878 9.502 -1.519 1.00 0.00 C ATOM 308 CG ARG A 20 8.979 9.950 -2.993 1.00 0.00 C ATOM 309 CD ARG A 20 8.775 11.471 -3.081 1.00 0.00 C ATOM 310 NE ARG A 20 8.897 11.871 -4.517 1.00 0.00 N ATOM 311 CZ ARG A 20 8.977 13.129 -4.875 1.00 0.00 C ATOM 312 NH1 ARG A 20 8.951 14.081 -3.979 1.00 0.00 N ATOM 313 NH2 ARG A 20 9.084 13.398 -6.147 1.00 0.00 N ATOM 0 H ARG A 20 7.280 7.864 -2.529 1.00 0.00 H new ATOM 0 HA ARG A 20 10.079 7.720 -1.845 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.897 9.757 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.616 10.031 -0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.953 9.679 -3.401 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.228 9.436 -3.593 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.796 11.747 -2.690 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.518 11.991 -2.476 1.00 0.00 H new ATOM 0 HE ARG A 20 8.918 11.147 -5.235 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.868 13.848 -2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.014 15.057 -4.270 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.103 12.640 -6.829 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.148 14.367 -6.460 1.00 0.00 H new ATOM 327 N CYS A 21 8.004 6.971 0.471 1.00 0.00 N ATOM 328 CA CYS A 21 7.855 6.499 1.885 1.00 0.00 C ATOM 329 C CYS A 21 8.514 5.118 2.046 1.00 0.00 C ATOM 330 O CYS A 21 8.864 4.721 3.141 1.00 0.00 O ATOM 331 CB CYS A 21 6.371 6.365 2.234 1.00 0.00 C ATOM 332 SG CYS A 21 5.248 7.771 2.041 1.00 0.00 S ATOM 0 H CYS A 21 7.189 6.804 -0.119 1.00 0.00 H new ATOM 0 HA CYS A 21 8.332 7.223 2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.972 5.550 1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.313 6.049 3.275 1.00 0.00 H new