USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 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 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -9.59! C(o=-9.6!,f=-12!) USER MOD Single : A 19 SER OG : rot 44:sc= -0.934 USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 3 27.985 29.399 25.874 1.00 0.00 N ATOM 41 CA CYS A 3 28.654 28.151 25.405 1.00 0.00 C ATOM 42 C CYS A 3 29.159 28.310 23.965 1.00 0.00 C ATOM 43 O CYS A 3 29.415 27.339 23.285 1.00 0.00 O ATOM 44 CB CYS A 3 27.587 27.051 25.480 1.00 0.00 C ATOM 45 SG CYS A 3 26.481 27.339 26.891 1.00 0.00 S ATOM 0 HA CYS A 3 29.523 27.913 26.018 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.010 27.031 24.555 1.00 0.00 H new ATOM 0 HB3 CYS A 3 28.066 26.077 25.578 1.00 0.00 H new ATOM 50 N CYS A 4 29.317 29.519 23.491 1.00 0.00 N ATOM 51 CA CYS A 4 29.821 29.702 22.094 1.00 0.00 C ATOM 52 C CYS A 4 31.263 30.226 22.105 1.00 0.00 C ATOM 53 O CYS A 4 31.806 30.589 21.082 1.00 0.00 O ATOM 54 CB CYS A 4 28.883 30.708 21.442 1.00 0.00 C ATOM 55 SG CYS A 4 27.379 29.857 20.899 1.00 0.00 S ATOM 0 H CYS A 4 29.122 30.379 24.003 1.00 0.00 H new ATOM 0 HA CYS A 4 29.835 28.760 21.546 1.00 0.00 H new ATOM 0 HB2 CYS A 4 28.632 31.500 22.148 1.00 0.00 H new ATOM 0 HB3 CYS A 4 29.373 31.182 20.592 1.00 0.00 H new ATOM 60 N ASN A 5 31.892 30.245 23.252 1.00 0.00 N ATOM 61 CA ASN A 5 33.306 30.713 23.339 1.00 0.00 C ATOM 62 C ASN A 5 34.128 29.654 24.075 1.00 0.00 C ATOM 63 O ASN A 5 35.037 29.963 24.822 1.00 0.00 O ATOM 64 CB ASN A 5 33.257 32.017 24.136 1.00 0.00 C ATOM 65 CG ASN A 5 33.665 33.180 23.233 1.00 0.00 C ATOM 66 OD1 ASN A 5 32.841 33.989 22.857 1.00 0.00 O ATOM 67 ND2 ASN A 5 34.907 33.307 22.870 1.00 0.00 N ATOM 0 H ASN A 5 31.482 29.953 24.139 1.00 0.00 H new ATOM 0 HA ASN A 5 33.763 30.872 22.362 1.00 0.00 H new ATOM 0 HB2 ASN A 5 32.252 32.180 24.526 1.00 0.00 H new ATOM 0 HB3 ASN A 5 33.926 31.957 24.994 1.00 0.00 H new ATOM 0 HD21 ASN A 5 35.186 34.084 22.271 1.00 0.00 H new ATOM 0 HD22 ASN A 5 35.602 32.629 23.184 1.00 0.00 H new ATOM 74 N GLY A 6 33.796 28.404 23.877 1.00 0.00 N ATOM 75 CA GLY A 6 34.538 27.304 24.564 1.00 0.00 C ATOM 76 C GLY A 6 35.023 26.288 23.528 1.00 0.00 C ATOM 77 O GLY A 6 35.248 26.623 22.382 1.00 0.00 O ATOM 0 H GLY A 6 33.039 28.096 23.266 1.00 0.00 H new ATOM 0 HA2 GLY A 6 35.387 27.712 25.113 1.00 0.00 H new ATOM 0 HA3 GLY A 6 33.891 26.815 25.293 1.00 0.00 H new ATOM 81 N ARG A 7 35.193 25.049 23.921 1.00 0.00 N ATOM 82 CA ARG A 7 35.683 24.013 22.953 1.00 0.00 C ATOM 83 C ARG A 7 34.567 23.036 22.535 1.00 0.00 C ATOM 84 O ARG A 7 34.788 22.157 21.724 1.00 0.00 O ATOM 85 CB ARG A 7 36.808 23.271 23.688 1.00 0.00 C ATOM 86 CG ARG A 7 36.273 22.637 24.978 1.00 0.00 C ATOM 87 CD ARG A 7 37.312 21.654 25.533 1.00 0.00 C ATOM 88 NE ARG A 7 37.393 21.955 26.993 1.00 0.00 N ATOM 89 CZ ARG A 7 36.608 21.340 27.833 1.00 0.00 C ATOM 90 NH1 ARG A 7 36.875 20.115 28.193 1.00 0.00 N ATOM 91 NH2 ARG A 7 35.557 21.954 28.299 1.00 0.00 N ATOM 0 H ARG A 7 35.015 24.709 24.866 1.00 0.00 H new ATOM 0 HA ARG A 7 36.028 24.476 22.028 1.00 0.00 H new ATOM 0 HB2 ARG A 7 37.227 22.499 23.042 1.00 0.00 H new ATOM 0 HB3 ARG A 7 37.617 23.963 23.923 1.00 0.00 H new ATOM 0 HG2 ARG A 7 36.059 23.411 25.715 1.00 0.00 H new ATOM 0 HG3 ARG A 7 35.335 22.118 24.779 1.00 0.00 H new ATOM 0 HD2 ARG A 7 37.009 20.621 25.360 1.00 0.00 H new ATOM 0 HD3 ARG A 7 38.279 21.788 25.049 1.00 0.00 H new ATOM 0 HE ARG A 7 38.064 22.643 27.334 1.00 0.00 H new ATOM 0 HH11 ARG A 7 37.696 19.641 27.818 1.00 0.00 H new ATOM 0 HH12 ARG A 7 36.263 19.632 28.850 1.00 0.00 H new ATOM 0 HH21 ARG A 7 35.353 22.910 28.006 1.00 0.00 H new ATOM 0 HH22 ARG A 7 34.939 21.479 28.956 1.00 0.00 H new ATOM 105 N ARG A 8 33.373 23.171 23.063 1.00 0.00 N ATOM 106 CA ARG A 8 32.272 22.238 22.662 1.00 0.00 C ATOM 107 C ARG A 8 30.973 23.023 22.444 1.00 0.00 C ATOM 108 O ARG A 8 30.473 23.099 21.340 1.00 0.00 O ATOM 109 CB ARG A 8 32.132 21.237 23.816 1.00 0.00 C ATOM 110 CG ARG A 8 31.520 19.930 23.291 1.00 0.00 C ATOM 111 CD ARG A 8 32.592 19.113 22.551 1.00 0.00 C ATOM 112 NE ARG A 8 31.856 17.965 21.934 1.00 0.00 N ATOM 113 CZ ARG A 8 32.494 16.868 21.621 1.00 0.00 C ATOM 114 NH1 ARG A 8 32.598 15.907 22.496 1.00 0.00 N ATOM 115 NH2 ARG A 8 33.020 16.738 20.431 1.00 0.00 N ATOM 0 H ARG A 8 33.115 23.881 23.749 1.00 0.00 H new ATOM 0 HA ARG A 8 32.489 21.724 21.726 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.107 21.041 24.261 1.00 0.00 H new ATOM 0 HB3 ARG A 8 31.502 21.656 24.600 1.00 0.00 H new ATOM 0 HG2 ARG A 8 31.115 19.349 24.119 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.690 20.150 22.620 1.00 0.00 H new ATOM 0 HD2 ARG A 8 33.091 19.715 21.791 1.00 0.00 H new ATOM 0 HD3 ARG A 8 33.363 18.763 23.237 1.00 0.00 H new ATOM 0 HE ARG A 8 30.854 18.039 21.757 1.00 0.00 H new ATOM 0 HH11 ARG A 8 32.182 16.013 23.421 1.00 0.00 H new ATOM 0 HH12 ARG A 8 33.095 15.050 22.255 1.00 0.00 H new ATOM 0 HH21 ARG A 8 32.932 17.492 19.749 1.00 0.00 H new ATOM 0 HH22 ARG A 8 33.518 15.883 20.184 1.00 0.00 H new ATOM 129 N GLY A 9 30.427 23.621 23.475 1.00 0.00 N ATOM 130 CA GLY A 9 29.167 24.411 23.299 1.00 0.00 C ATOM 131 C GLY A 9 27.988 23.690 23.959 1.00 0.00 C ATOM 132 O GLY A 9 27.154 24.304 24.599 1.00 0.00 O ATOM 0 H GLY A 9 30.796 23.597 24.426 1.00 0.00 H new ATOM 0 HA2 GLY A 9 29.287 25.402 23.737 1.00 0.00 H new ATOM 0 HA3 GLY A 9 28.966 24.555 22.237 1.00 0.00 H new ATOM 136 N CYS A 10 27.910 22.393 23.823 1.00 0.00 N ATOM 137 CA CYS A 10 26.787 21.634 24.446 1.00 0.00 C ATOM 138 C CYS A 10 27.185 21.234 25.861 1.00 0.00 C ATOM 139 O CYS A 10 27.489 20.092 26.147 1.00 0.00 O ATOM 140 CB CYS A 10 26.577 20.398 23.559 1.00 0.00 C ATOM 141 SG CYS A 10 26.337 20.918 21.843 1.00 0.00 S ATOM 0 H CYS A 10 28.579 21.824 23.305 1.00 0.00 H new ATOM 0 HA CYS A 10 25.869 22.218 24.515 1.00 0.00 H new ATOM 0 HB2 CYS A 10 27.439 19.735 23.632 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.710 19.833 23.903 1.00 0.00 H new ATOM 146 N SER A 11 27.197 22.187 26.738 1.00 0.00 N ATOM 147 CA SER A 11 27.588 21.905 28.152 1.00 0.00 C ATOM 148 C SER A 11 26.379 21.415 28.954 1.00 0.00 C ATOM 149 O SER A 11 26.518 20.624 29.871 1.00 0.00 O ATOM 150 CB SER A 11 28.093 23.246 28.702 1.00 0.00 C ATOM 151 OG SER A 11 29.493 23.347 28.469 1.00 0.00 O ATOM 0 H SER A 11 26.953 23.158 26.543 1.00 0.00 H new ATOM 0 HA SER A 11 28.347 21.125 28.220 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.571 24.071 28.218 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.883 23.318 29.769 1.00 0.00 H new ATOM 0 HG SER A 11 29.822 24.202 28.817 1.00 0.00 H new ATOM 157 N SER A 12 25.199 21.860 28.616 1.00 0.00 N ATOM 158 CA SER A 12 23.986 21.401 29.351 1.00 0.00 C ATOM 159 C SER A 12 22.769 21.432 28.405 1.00 0.00 C ATOM 160 O SER A 12 22.903 21.223 27.212 1.00 0.00 O ATOM 161 CB SER A 12 23.841 22.436 30.480 1.00 0.00 C ATOM 162 OG SER A 12 23.966 21.788 31.741 1.00 0.00 O ATOM 0 H SER A 12 25.023 22.523 27.861 1.00 0.00 H new ATOM 0 HA SER A 12 24.057 20.382 29.731 1.00 0.00 H new ATOM 0 HB2 SER A 12 24.604 23.208 30.379 1.00 0.00 H new ATOM 0 HB3 SER A 12 22.873 22.933 30.409 1.00 0.00 H new ATOM 0 HG SER A 12 23.875 22.449 32.459 1.00 0.00 H new ATOM 168 N ARG A 13 21.598 21.735 28.911 1.00 0.00 N ATOM 169 CA ARG A 13 20.391 21.827 28.031 1.00 0.00 C ATOM 170 C ARG A 13 20.197 23.286 27.601 1.00 0.00 C ATOM 171 O ARG A 13 19.431 23.588 26.708 1.00 0.00 O ATOM 172 CB ARG A 13 19.211 21.364 28.904 1.00 0.00 C ATOM 173 CG ARG A 13 17.872 21.659 28.200 1.00 0.00 C ATOM 174 CD ARG A 13 17.877 21.095 26.768 1.00 0.00 C ATOM 175 NE ARG A 13 16.544 21.476 26.206 1.00 0.00 N ATOM 176 CZ ARG A 13 16.423 22.479 25.369 1.00 0.00 C ATOM 177 NH1 ARG A 13 17.261 23.478 25.408 1.00 0.00 N ATOM 178 NH2 ARG A 13 15.457 22.482 24.494 1.00 0.00 N ATOM 0 H ARG A 13 21.426 21.923 29.899 1.00 0.00 H new ATOM 0 HA ARG A 13 20.480 21.220 27.130 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.296 20.296 29.104 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.242 21.873 29.868 1.00 0.00 H new ATOM 0 HG2 ARG A 13 17.052 21.219 28.767 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.699 22.735 28.172 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.691 21.518 26.179 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.012 20.013 26.769 1.00 0.00 H new ATOM 0 HE ARG A 13 15.715 20.947 26.478 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.017 23.483 26.093 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.160 24.254 24.754 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.797 21.705 24.461 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.361 23.261 23.843 1.00 0.00 H new ATOM 192 N TRP A 14 20.871 24.193 28.252 1.00 0.00 N ATOM 193 CA TRP A 14 20.722 25.631 27.919 1.00 0.00 C ATOM 194 C TRP A 14 21.500 26.010 26.661 1.00 0.00 C ATOM 195 O TRP A 14 21.142 26.920 25.973 1.00 0.00 O ATOM 196 CB TRP A 14 21.306 26.368 29.115 1.00 0.00 C ATOM 197 CG TRP A 14 21.228 27.836 28.868 1.00 0.00 C ATOM 198 CD1 TRP A 14 20.298 28.654 29.386 1.00 0.00 C ATOM 199 CD2 TRP A 14 22.082 28.658 28.031 1.00 0.00 C ATOM 200 NE1 TRP A 14 20.537 29.944 28.938 1.00 0.00 N ATOM 201 CE2 TRP A 14 21.630 29.989 28.091 1.00 0.00 C ATOM 202 CE3 TRP A 14 23.205 28.377 27.239 1.00 0.00 C ATOM 203 CZ2 TRP A 14 22.266 31.002 27.375 1.00 0.00 C ATOM 204 CZ3 TRP A 14 23.847 29.378 26.524 1.00 0.00 C ATOM 205 CH2 TRP A 14 23.384 30.697 26.591 1.00 0.00 C ATOM 0 H TRP A 14 21.525 23.993 29.009 1.00 0.00 H new ATOM 0 HA TRP A 14 19.679 25.879 27.723 1.00 0.00 H new ATOM 0 HB2 TRP A 14 20.758 26.109 30.021 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.342 26.068 29.273 1.00 0.00 H new ATOM 0 HD1 TRP A 14 19.495 28.356 30.044 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.978 30.756 29.199 1.00 0.00 H new ATOM 0 HE3 TRP A 14 23.576 27.364 27.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 21.898 32.016 27.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.706 29.139 25.914 1.00 0.00 H new ATOM 0 HH2 TRP A 14 23.888 31.477 26.039 1.00 0.00 H new ATOM 216 N CYS A 15 22.576 25.368 26.343 1.00 0.00 N ATOM 217 CA CYS A 15 23.312 25.836 25.130 1.00 0.00 C ATOM 218 C CYS A 15 22.710 25.221 23.863 1.00 0.00 C ATOM 219 O CYS A 15 23.382 24.574 23.084 1.00 0.00 O ATOM 220 CB CYS A 15 24.774 25.395 25.300 1.00 0.00 C ATOM 221 SG CYS A 15 25.338 25.672 27.004 1.00 0.00 S ATOM 0 H CYS A 15 22.974 24.571 26.840 1.00 0.00 H new ATOM 0 HA CYS A 15 23.241 26.919 25.027 1.00 0.00 H new ATOM 0 HB2 CYS A 15 24.872 24.339 25.047 1.00 0.00 H new ATOM 0 HB3 CYS A 15 25.408 25.949 24.608 1.00 0.00 H new ATOM 226 N ARG A 16 21.438 25.446 23.652 1.00 0.00 N ATOM 227 CA ARG A 16 20.752 24.917 22.434 1.00 0.00 C ATOM 228 C ARG A 16 19.792 25.991 21.891 1.00 0.00 C ATOM 229 O ARG A 16 19.815 26.324 20.724 1.00 0.00 O ATOM 230 CB ARG A 16 19.950 23.679 22.877 1.00 0.00 C ATOM 231 CG ARG A 16 20.690 22.885 23.968 1.00 0.00 C ATOM 232 CD ARG A 16 20.975 21.459 23.466 1.00 0.00 C ATOM 233 NE ARG A 16 19.647 20.902 23.053 1.00 0.00 N ATOM 234 CZ ARG A 16 19.561 20.132 21.997 1.00 0.00 C ATOM 235 NH1 ARG A 16 20.148 18.966 21.999 1.00 0.00 N ATOM 236 NH2 ARG A 16 18.897 20.536 20.944 1.00 0.00 N ATOM 0 H ARG A 16 20.838 25.981 24.280 1.00 0.00 H new ATOM 0 HA ARG A 16 21.466 24.659 21.652 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.975 23.991 23.252 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.769 23.035 22.017 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.624 23.384 24.225 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.088 22.848 24.876 1.00 0.00 H new ATOM 0 HD2 ARG A 16 21.672 21.471 22.628 1.00 0.00 H new ATOM 0 HD3 ARG A 16 21.428 20.851 24.249 1.00 0.00 H new ATOM 0 HE ARG A 16 18.811 21.122 23.594 1.00 0.00 H new ATOM 0 HH11 ARG A 16 20.670 18.659 22.820 1.00 0.00 H new ATOM 0 HH12 ARG A 16 20.085 18.362 21.180 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.446 21.451 20.945 1.00 0.00 H new ATOM 0 HH22 ARG A 16 18.830 19.936 20.122 1.00 0.00 H new ATOM 250 N ASP A 17 18.950 26.527 22.740 1.00 0.00 N ATOM 251 CA ASP A 17 17.972 27.574 22.298 1.00 0.00 C ATOM 252 C ASP A 17 18.536 28.994 22.486 1.00 0.00 C ATOM 253 O ASP A 17 17.794 29.955 22.565 1.00 0.00 O ATOM 254 CB ASP A 17 16.769 27.370 23.223 1.00 0.00 C ATOM 255 CG ASP A 17 16.063 26.057 22.891 1.00 0.00 C ATOM 256 OD1 ASP A 17 16.464 25.039 23.438 1.00 0.00 O ATOM 257 OD2 ASP A 17 15.136 26.083 22.104 1.00 0.00 O ATOM 0 H ASP A 17 18.897 26.283 23.729 1.00 0.00 H new ATOM 0 HA ASP A 17 17.730 27.480 21.239 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.098 27.362 24.262 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.073 28.202 23.115 1.00 0.00 H new ATOM 262 N HIS A 18 19.836 29.137 22.563 1.00 0.00 N ATOM 263 CA HIS A 18 20.442 30.493 22.756 1.00 0.00 C ATOM 264 C HIS A 18 21.799 30.538 22.058 1.00 0.00 C ATOM 265 O HIS A 18 22.037 31.357 21.195 1.00 0.00 O ATOM 266 CB HIS A 18 20.663 30.713 24.275 1.00 0.00 C ATOM 267 CG HIS A 18 19.746 29.879 25.139 1.00 0.00 C ATOM 268 ND1 HIS A 18 19.668 28.509 25.041 1.00 0.00 N ATOM 269 CD2 HIS A 18 18.903 30.218 26.159 1.00 0.00 C ATOM 270 CE1 HIS A 18 18.804 28.077 25.969 1.00 0.00 C ATOM 271 NE2 HIS A 18 18.302 29.081 26.682 1.00 0.00 N ATOM 0 H HIS A 18 20.507 28.371 22.500 1.00 0.00 H new ATOM 0 HA HIS A 18 19.787 31.261 22.345 1.00 0.00 H new ATOM 0 HB2 HIS A 18 21.698 30.477 24.522 1.00 0.00 H new ATOM 0 HB3 HIS A 18 20.512 31.767 24.508 1.00 0.00 H new ATOM 0 HD2 HIS A 18 18.729 31.225 26.508 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.546 27.039 26.120 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.626 29.028 27.444 1.00 0.00 H new ATOM 279 N SER A 19 22.694 29.656 22.431 1.00 0.00 N ATOM 280 CA SER A 19 24.038 29.646 21.794 1.00 0.00 C ATOM 281 C SER A 19 24.007 28.764 20.546 1.00 0.00 C ATOM 282 O SER A 19 23.962 27.550 20.647 1.00 0.00 O ATOM 283 CB SER A 19 24.983 29.048 22.845 1.00 0.00 C ATOM 284 OG SER A 19 24.397 27.876 23.405 1.00 0.00 O ATOM 0 H SER A 19 22.548 28.946 23.148 1.00 0.00 H new ATOM 0 HA SER A 19 24.358 30.642 21.486 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.943 28.804 22.389 1.00 0.00 H new ATOM 0 HB3 SER A 19 25.179 29.779 23.630 1.00 0.00 H new ATOM 0 HG SER A 19 24.012 27.329 22.689 1.00 0.00 H new ATOM 290 N ARG A 20 24.036 29.356 19.377 1.00 0.00 N ATOM 291 CA ARG A 20 24.017 28.540 18.120 1.00 0.00 C ATOM 292 C ARG A 20 25.366 27.823 17.946 1.00 0.00 C ATOM 293 O ARG A 20 26.036 27.961 16.939 1.00 0.00 O ATOM 294 CB ARG A 20 23.775 29.543 16.979 1.00 0.00 C ATOM 295 CG ARG A 20 22.521 29.137 16.199 1.00 0.00 C ATOM 296 CD ARG A 20 21.331 29.981 16.665 1.00 0.00 C ATOM 297 NE ARG A 20 20.178 29.507 15.843 1.00 0.00 N ATOM 298 CZ ARG A 20 19.137 28.973 16.422 1.00 0.00 C ATOM 299 NH1 ARG A 20 18.287 29.738 17.046 1.00 0.00 N ATOM 300 NH2 ARG A 20 18.950 27.679 16.368 1.00 0.00 N ATOM 0 H ARG A 20 24.072 30.366 19.238 1.00 0.00 H new ATOM 0 HA ARG A 20 23.245 27.771 18.137 1.00 0.00 H new ATOM 0 HB2 ARG A 20 23.655 30.548 17.383 1.00 0.00 H new ATOM 0 HB3 ARG A 20 24.638 29.568 16.313 1.00 0.00 H new ATOM 0 HG2 ARG A 20 22.684 29.278 15.130 1.00 0.00 H new ATOM 0 HG3 ARG A 20 22.312 28.078 16.353 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.141 29.842 17.729 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.516 31.044 16.510 1.00 0.00 H new ATOM 0 HE ARG A 20 20.204 29.601 14.828 1.00 0.00 H new ATOM 0 HH11 ARG A 20 18.437 30.746 17.080 1.00 0.00 H new ATOM 0 HH12 ARG A 20 17.471 29.329 17.501 1.00 0.00 H new ATOM 0 HH21 ARG A 20 19.618 27.087 15.873 1.00 0.00 H new ATOM 0 HH22 ARG A 20 18.137 27.262 16.820 1.00 0.00 H new ATOM 314 N CYS A 21 25.757 27.060 18.930 1.00 0.00 N ATOM 315 CA CYS A 21 27.047 26.316 18.869 1.00 0.00 C ATOM 316 C CYS A 21 26.848 24.945 19.525 1.00 0.00 C ATOM 317 O CYS A 21 27.522 24.585 20.474 1.00 0.00 O ATOM 318 CB CYS A 21 28.052 27.159 19.667 1.00 0.00 C ATOM 319 SG CYS A 21 27.923 28.909 19.198 1.00 0.00 S ATOM 0 H CYS A 21 25.226 26.919 19.790 1.00 0.00 H new ATOM 0 HA CYS A 21 27.398 26.157 17.849 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.863 27.047 20.735 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.065 26.800 19.483 1.00 0.00 H new ATOM 324 N CYS A 22 25.901 24.188 19.033 1.00 0.00 N ATOM 325 CA CYS A 22 25.616 22.844 19.618 1.00 0.00 C ATOM 326 C CYS A 22 25.084 21.903 18.529 1.00 0.00 C ATOM 327 O CYS A 22 24.073 22.222 17.933 1.00 0.00 O ATOM 328 CB CYS A 22 24.552 23.092 20.698 1.00 0.00 C ATOM 329 SG CYS A 22 24.459 21.662 21.810 1.00 0.00 S ATOM 330 OXT CYS A 22 25.707 20.885 18.308 1.00 0.00 O ATOM 0 H CYS A 22 25.308 24.446 18.244 1.00 0.00 H new ATOM 0 HA CYS A 22 26.506 22.374 20.036 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.799 23.990 21.265 1.00 0.00 H new ATOM 0 HB3 CYS A 22 23.582 23.266 20.232 1.00 0.00 H new