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= 0.0065 USER MOD Single : A 12 SER OG : rot 180:sc= -0.305 USER MOD Single : A 18 HIS : no HD1:sc= -9.97! C(o=-10!,f=-13!) USER MOD Single : A 19 SER OG : rot -69:sc= -0.178 USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 3 24.662 27.330 26.578 1.00 0.00 N ATOM 41 CA CYS A 3 25.643 26.419 25.891 1.00 0.00 C ATOM 42 C CYS A 3 26.394 27.150 24.769 1.00 0.00 C ATOM 43 O CYS A 3 26.393 26.715 23.633 1.00 0.00 O ATOM 44 CB CYS A 3 24.808 25.277 25.297 1.00 0.00 C ATOM 45 SG CYS A 3 23.648 24.613 26.521 1.00 0.00 S ATOM 0 HA CYS A 3 26.395 26.060 26.594 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.258 25.638 24.428 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.468 24.483 24.948 1.00 0.00 H new ATOM 50 N CYS A 4 27.039 28.241 25.069 1.00 0.00 N ATOM 51 CA CYS A 4 27.789 28.975 24.002 1.00 0.00 C ATOM 52 C CYS A 4 28.997 29.702 24.593 1.00 0.00 C ATOM 53 O CYS A 4 29.438 30.701 24.068 1.00 0.00 O ATOM 54 CB CYS A 4 26.794 29.983 23.425 1.00 0.00 C ATOM 55 SG CYS A 4 25.714 29.143 22.234 1.00 0.00 S ATOM 0 H CYS A 4 27.082 28.658 25.999 1.00 0.00 H new ATOM 0 HA CYS A 4 28.170 28.295 23.240 1.00 0.00 H new ATOM 0 HB2 CYS A 4 26.199 30.423 24.225 1.00 0.00 H new ATOM 0 HB3 CYS A 4 27.327 30.799 22.938 1.00 0.00 H new ATOM 60 N ASN A 5 29.529 29.205 25.677 1.00 0.00 N ATOM 61 CA ASN A 5 30.708 29.860 26.314 1.00 0.00 C ATOM 62 C ASN A 5 31.852 28.856 26.464 1.00 0.00 C ATOM 63 O ASN A 5 32.597 28.878 27.426 1.00 0.00 O ATOM 64 CB ASN A 5 30.212 30.312 27.687 1.00 0.00 C ATOM 65 CG ASN A 5 29.523 31.674 27.568 1.00 0.00 C ATOM 66 OD1 ASN A 5 28.377 31.752 27.168 1.00 0.00 O ATOM 67 ND2 ASN A 5 30.167 32.754 27.902 1.00 0.00 N ATOM 0 H ASN A 5 29.195 28.367 26.152 1.00 0.00 H new ATOM 0 HA ASN A 5 31.090 30.692 25.722 1.00 0.00 H new ATOM 0 HB2 ASN A 5 29.517 29.577 28.093 1.00 0.00 H new ATOM 0 HB3 ASN A 5 31.049 30.377 28.383 1.00 0.00 H new ATOM 0 HD21 ASN A 5 29.711 33.663 27.828 1.00 0.00 H new ATOM 0 HD22 ASN A 5 31.128 32.691 28.238 1.00 0.00 H new ATOM 74 N GLY A 6 31.998 27.970 25.519 1.00 0.00 N ATOM 75 CA GLY A 6 33.094 26.957 25.595 1.00 0.00 C ATOM 76 C GLY A 6 33.528 26.564 24.186 1.00 0.00 C ATOM 77 O GLY A 6 33.555 27.386 23.283 1.00 0.00 O ATOM 0 H GLY A 6 31.404 27.901 24.693 1.00 0.00 H new ATOM 0 HA2 GLY A 6 33.941 27.364 26.147 1.00 0.00 H new ATOM 0 HA3 GLY A 6 32.752 26.077 26.140 1.00 0.00 H new ATOM 81 N ARG A 7 33.867 25.317 23.985 1.00 0.00 N ATOM 82 CA ARG A 7 34.307 24.861 22.630 1.00 0.00 C ATOM 83 C ARG A 7 33.395 23.732 22.112 1.00 0.00 C ATOM 84 O ARG A 7 33.831 22.867 21.376 1.00 0.00 O ATOM 85 CB ARG A 7 35.745 24.354 22.833 1.00 0.00 C ATOM 86 CG ARG A 7 36.598 24.699 21.607 1.00 0.00 C ATOM 87 CD ARG A 7 37.900 23.888 21.638 1.00 0.00 C ATOM 88 NE ARG A 7 38.576 24.184 20.337 1.00 0.00 N ATOM 89 CZ ARG A 7 39.023 23.206 19.599 1.00 0.00 C ATOM 90 NH1 ARG A 7 40.190 22.676 19.859 1.00 0.00 N ATOM 91 NH2 ARG A 7 38.303 22.756 18.612 1.00 0.00 N ATOM 0 H ARG A 7 33.858 24.592 24.702 1.00 0.00 H new ATOM 0 HA ARG A 7 34.255 25.660 21.890 1.00 0.00 H new ATOM 0 HB2 ARG A 7 36.177 24.806 23.726 1.00 0.00 H new ATOM 0 HB3 ARG A 7 35.741 23.276 22.992 1.00 0.00 H new ATOM 0 HG2 ARG A 7 36.044 24.481 20.694 1.00 0.00 H new ATOM 0 HG3 ARG A 7 36.823 25.766 21.597 1.00 0.00 H new ATOM 0 HD2 ARG A 7 38.525 24.179 22.482 1.00 0.00 H new ATOM 0 HD3 ARG A 7 37.698 22.822 21.743 1.00 0.00 H new ATOM 0 HE ARG A 7 38.687 25.149 20.027 1.00 0.00 H new ATOM 0 HH11 ARG A 7 40.748 23.028 20.637 1.00 0.00 H new ATOM 0 HH12 ARG A 7 40.542 21.911 19.284 1.00 0.00 H new ATOM 0 HH21 ARG A 7 37.391 23.168 18.417 1.00 0.00 H new ATOM 0 HH22 ARG A 7 38.651 21.991 18.034 1.00 0.00 H new ATOM 105 N ARG A 8 32.135 23.732 22.484 1.00 0.00 N ATOM 106 CA ARG A 8 31.210 22.655 21.998 1.00 0.00 C ATOM 107 C ARG A 8 29.901 23.272 21.479 1.00 0.00 C ATOM 108 O ARG A 8 29.562 23.129 20.317 1.00 0.00 O ATOM 109 CB ARG A 8 30.950 21.754 23.214 1.00 0.00 C ATOM 110 CG ARG A 8 32.158 20.834 23.437 1.00 0.00 C ATOM 111 CD ARG A 8 31.701 19.366 23.483 1.00 0.00 C ATOM 112 NE ARG A 8 32.913 18.590 23.884 1.00 0.00 N ATOM 113 CZ ARG A 8 32.793 17.554 24.673 1.00 0.00 C ATOM 114 NH1 ARG A 8 32.457 16.394 24.177 1.00 0.00 N ATOM 115 NH2 ARG A 8 33.008 17.686 25.956 1.00 0.00 N ATOM 0 H ARG A 8 31.709 24.426 23.099 1.00 0.00 H new ATOM 0 HA ARG A 8 31.640 22.089 21.171 1.00 0.00 H new ATOM 0 HB2 ARG A 8 30.775 22.363 24.101 1.00 0.00 H new ATOM 0 HB3 ARG A 8 30.051 21.159 23.054 1.00 0.00 H new ATOM 0 HG2 ARG A 8 32.884 20.972 22.635 1.00 0.00 H new ATOM 0 HG3 ARG A 8 32.658 21.097 24.369 1.00 0.00 H new ATOM 0 HD2 ARG A 8 30.891 19.228 24.199 1.00 0.00 H new ATOM 0 HD3 ARG A 8 31.328 19.039 22.512 1.00 0.00 H new ATOM 0 HE ARG A 8 33.833 18.868 23.543 1.00 0.00 H new ATOM 0 HH11 ARG A 8 32.289 16.297 23.176 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.363 15.585 24.791 1.00 0.00 H new ATOM 0 HH21 ARG A 8 33.268 18.595 26.339 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.915 16.880 26.574 1.00 0.00 H new ATOM 129 N GLY A 9 29.169 23.960 22.323 1.00 0.00 N ATOM 130 CA GLY A 9 27.887 24.594 21.878 1.00 0.00 C ATOM 131 C GLY A 9 26.719 23.618 22.075 1.00 0.00 C ATOM 132 O GLY A 9 25.723 23.938 22.705 1.00 0.00 O ATOM 0 H GLY A 9 29.405 24.110 23.304 1.00 0.00 H new ATOM 0 HA2 GLY A 9 27.708 25.507 22.446 1.00 0.00 H new ATOM 0 HA3 GLY A 9 27.959 24.880 20.829 1.00 0.00 H new ATOM 136 N CYS A 10 26.834 22.427 21.553 1.00 0.00 N ATOM 137 CA CYS A 10 25.748 21.424 21.712 1.00 0.00 C ATOM 138 C CYS A 10 26.123 20.500 22.863 1.00 0.00 C ATOM 139 O CYS A 10 26.725 19.461 22.692 1.00 0.00 O ATOM 140 CB CYS A 10 25.673 20.669 20.383 1.00 0.00 C ATOM 141 SG CYS A 10 24.032 20.892 19.652 1.00 0.00 S ATOM 0 H CYS A 10 27.641 22.105 21.019 1.00 0.00 H new ATOM 0 HA CYS A 10 24.779 21.868 21.941 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.439 21.036 19.701 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.870 19.609 20.543 1.00 0.00 H new ATOM 146 N SER A 11 25.785 20.915 24.032 1.00 0.00 N ATOM 147 CA SER A 11 26.108 20.129 25.262 1.00 0.00 C ATOM 148 C SER A 11 25.034 19.056 25.491 1.00 0.00 C ATOM 149 O SER A 11 25.322 17.964 25.949 1.00 0.00 O ATOM 150 CB SER A 11 26.082 21.166 26.393 1.00 0.00 C ATOM 151 OG SER A 11 26.626 22.395 25.922 1.00 0.00 O ATOM 0 H SER A 11 25.285 21.787 24.206 1.00 0.00 H new ATOM 0 HA SER A 11 27.066 19.613 25.197 1.00 0.00 H new ATOM 0 HB2 SER A 11 25.059 21.317 26.739 1.00 0.00 H new ATOM 0 HB3 SER A 11 26.657 20.805 27.246 1.00 0.00 H new ATOM 0 HG SER A 11 26.608 23.058 26.643 1.00 0.00 H new ATOM 157 N SER A 12 23.805 19.342 25.152 1.00 0.00 N ATOM 158 CA SER A 12 22.725 18.326 25.329 1.00 0.00 C ATOM 159 C SER A 12 21.686 18.494 24.204 1.00 0.00 C ATOM 160 O SER A 12 22.023 18.843 23.092 1.00 0.00 O ATOM 161 CB SER A 12 22.121 18.658 26.703 1.00 0.00 C ATOM 162 OG SER A 12 23.165 18.850 27.656 1.00 0.00 O ATOM 0 H SER A 12 23.502 20.234 24.761 1.00 0.00 H new ATOM 0 HA SER A 12 23.078 17.296 25.283 1.00 0.00 H new ATOM 0 HB2 SER A 12 21.509 19.558 26.634 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.465 17.850 27.027 1.00 0.00 H new ATOM 0 HG SER A 12 22.775 19.063 28.530 1.00 0.00 H new ATOM 168 N ARG A 13 20.424 18.297 24.487 1.00 0.00 N ATOM 169 CA ARG A 13 19.387 18.496 23.430 1.00 0.00 C ATOM 170 C ARG A 13 18.841 19.927 23.527 1.00 0.00 C ATOM 171 O ARG A 13 18.322 20.468 22.570 1.00 0.00 O ATOM 172 CB ARG A 13 18.292 17.469 23.742 1.00 0.00 C ATOM 173 CG ARG A 13 17.551 17.097 22.452 1.00 0.00 C ATOM 174 CD ARG A 13 18.360 16.048 21.675 1.00 0.00 C ATOM 175 NE ARG A 13 18.196 16.414 20.240 1.00 0.00 N ATOM 176 CZ ARG A 13 17.617 15.583 19.416 1.00 0.00 C ATOM 177 NH1 ARG A 13 16.317 15.562 19.325 1.00 0.00 N ATOM 178 NH2 ARG A 13 18.340 14.762 18.707 1.00 0.00 N ATOM 0 H ARG A 13 20.068 18.009 25.398 1.00 0.00 H new ATOM 0 HA ARG A 13 19.776 18.362 22.421 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.732 16.578 24.190 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.592 17.879 24.470 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.562 16.705 22.689 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.403 17.985 21.837 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.410 16.064 21.968 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.990 15.041 21.870 1.00 0.00 H new ATOM 0 HE ARG A 13 18.536 17.314 19.901 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.755 16.193 19.896 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.861 14.914 18.682 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.356 14.770 18.797 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.890 14.112 18.063 1.00 0.00 H new ATOM 192 N TRP A 14 18.966 20.539 24.680 1.00 0.00 N ATOM 193 CA TRP A 14 18.472 21.933 24.867 1.00 0.00 C ATOM 194 C TRP A 14 19.402 22.940 24.200 1.00 0.00 C ATOM 195 O TRP A 14 19.007 24.015 23.869 1.00 0.00 O ATOM 196 CB TRP A 14 18.500 22.144 26.377 1.00 0.00 C ATOM 197 CG TRP A 14 18.095 23.548 26.697 1.00 0.00 C ATOM 198 CD1 TRP A 14 16.871 23.914 27.118 1.00 0.00 C ATOM 199 CD2 TRP A 14 18.880 24.772 26.611 1.00 0.00 C ATOM 200 NE1 TRP A 14 16.857 25.284 27.323 1.00 0.00 N ATOM 201 CE2 TRP A 14 18.073 25.858 27.014 1.00 0.00 C ATOM 202 CE3 TRP A 14 20.206 25.044 26.227 1.00 0.00 C ATOM 203 CZ2 TRP A 14 18.565 27.166 27.035 1.00 0.00 C ATOM 204 CZ3 TRP A 14 20.704 26.345 26.242 1.00 0.00 C ATOM 205 CH2 TRP A 14 19.885 27.414 26.648 1.00 0.00 C ATOM 0 H TRP A 14 19.395 20.124 25.507 1.00 0.00 H new ATOM 0 HA TRP A 14 17.484 22.073 24.427 1.00 0.00 H new ATOM 0 HB2 TRP A 14 17.825 21.440 26.865 1.00 0.00 H new ATOM 0 HB3 TRP A 14 19.500 21.947 26.763 1.00 0.00 H new ATOM 0 HD1 TRP A 14 16.035 23.248 27.271 1.00 0.00 H new ATOM 0 HE1 TRP A 14 16.047 25.804 27.661 1.00 0.00 H new ATOM 0 HE3 TRP A 14 20.847 24.232 25.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.929 27.981 27.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 21.724 26.534 25.940 1.00 0.00 H new ATOM 0 HH2 TRP A 14 20.274 28.421 26.661 1.00 0.00 H new ATOM 216 N CYS A 15 20.639 22.633 24.008 1.00 0.00 N ATOM 217 CA CYS A 15 21.512 23.663 23.390 1.00 0.00 C ATOM 218 C CYS A 15 21.405 23.593 21.865 1.00 0.00 C ATOM 219 O CYS A 15 22.380 23.396 21.173 1.00 0.00 O ATOM 220 CB CYS A 15 22.930 23.328 23.860 1.00 0.00 C ATOM 221 SG CYS A 15 22.917 22.946 25.636 1.00 0.00 S ATOM 0 H CYS A 15 21.081 21.744 24.241 1.00 0.00 H new ATOM 0 HA CYS A 15 21.229 24.675 23.679 1.00 0.00 H new ATOM 0 HB2 CYS A 15 23.317 22.478 23.299 1.00 0.00 H new ATOM 0 HB3 CYS A 15 23.596 24.169 23.665 1.00 0.00 H new ATOM 226 N ARG A 16 20.210 23.764 21.357 1.00 0.00 N ATOM 227 CA ARG A 16 19.986 23.726 19.889 1.00 0.00 C ATOM 228 C ARG A 16 18.932 24.775 19.507 1.00 0.00 C ATOM 229 O ARG A 16 19.162 25.607 18.648 1.00 0.00 O ATOM 230 CB ARG A 16 19.482 22.309 19.591 1.00 0.00 C ATOM 231 CG ARG A 16 20.303 21.283 20.388 1.00 0.00 C ATOM 232 CD ARG A 16 19.951 19.855 19.945 1.00 0.00 C ATOM 233 NE ARG A 16 19.912 19.879 18.445 1.00 0.00 N ATOM 234 CZ ARG A 16 21.019 19.977 17.752 1.00 0.00 C ATOM 235 NH1 ARG A 16 21.960 19.084 17.890 1.00 0.00 N ATOM 236 NH2 ARG A 16 21.171 20.961 16.906 1.00 0.00 N ATOM 0 H ARG A 16 19.370 23.931 21.911 1.00 0.00 H new ATOM 0 HA ARG A 16 20.888 23.951 19.320 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.427 22.226 19.853 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.562 22.102 18.524 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.367 21.465 20.239 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.106 21.399 21.454 1.00 0.00 H new ATOM 0 HD2 ARG A 16 20.694 19.142 20.304 1.00 0.00 H new ATOM 0 HD3 ARG A 16 18.989 19.546 20.354 1.00 0.00 H new ATOM 0 HE ARG A 16 19.016 19.818 17.961 1.00 0.00 H new ATOM 0 HH11 ARG A 16 21.835 18.307 18.539 1.00 0.00 H new ATOM 0 HH12 ARG A 16 22.821 19.163 17.349 1.00 0.00 H new ATOM 0 HH21 ARG A 16 20.429 21.650 16.787 1.00 0.00 H new ATOM 0 HH22 ARG A 16 22.032 21.040 16.365 1.00 0.00 H new ATOM 250 N ASP A 17 17.784 24.749 20.153 1.00 0.00 N ATOM 251 CA ASP A 17 16.702 25.746 19.847 1.00 0.00 C ATOM 252 C ASP A 17 16.858 27.011 20.713 1.00 0.00 C ATOM 253 O ASP A 17 15.899 27.722 20.946 1.00 0.00 O ATOM 254 CB ASP A 17 15.394 25.033 20.225 1.00 0.00 C ATOM 255 CG ASP A 17 15.096 23.913 19.230 1.00 0.00 C ATOM 256 OD1 ASP A 17 15.042 24.189 18.047 1.00 0.00 O ATOM 257 OD2 ASP A 17 14.914 22.792 19.670 1.00 0.00 O ATOM 0 H ASP A 17 17.550 24.076 20.883 1.00 0.00 H new ATOM 0 HA ASP A 17 16.733 26.062 18.804 1.00 0.00 H new ATOM 0 HB2 ASP A 17 15.473 24.623 21.232 1.00 0.00 H new ATOM 0 HB3 ASP A 17 14.572 25.748 20.235 1.00 0.00 H new ATOM 262 N HIS A 18 18.046 27.291 21.203 1.00 0.00 N ATOM 263 CA HIS A 18 18.253 28.503 22.068 1.00 0.00 C ATOM 264 C HIS A 18 19.686 29.018 21.901 1.00 0.00 C ATOM 265 O HIS A 18 19.914 30.185 21.648 1.00 0.00 O ATOM 266 CB HIS A 18 18.045 28.080 23.554 1.00 0.00 C ATOM 267 CG HIS A 18 17.183 26.846 23.707 1.00 0.00 C ATOM 268 ND1 HIS A 18 17.473 25.659 23.079 1.00 0.00 N ATOM 269 CD2 HIS A 18 16.071 26.598 24.465 1.00 0.00 C ATOM 270 CE1 HIS A 18 16.555 24.758 23.462 1.00 0.00 C ATOM 271 NE2 HIS A 18 15.671 25.280 24.303 1.00 0.00 N ATOM 0 H HIS A 18 18.883 26.731 21.041 1.00 0.00 H new ATOM 0 HA HIS A 18 17.551 29.287 21.784 1.00 0.00 H new ATOM 0 HB2 HIS A 18 19.017 27.896 24.012 1.00 0.00 H new ATOM 0 HB3 HIS A 18 17.587 28.905 24.099 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.578 27.322 25.096 1.00 0.00 H new ATOM 0 HE1 HIS A 18 16.538 23.732 23.126 1.00 0.00 H new ATOM 0 HE2 HIS A 18 14.873 24.814 24.735 1.00 0.00 H new ATOM 279 N SER A 19 20.659 28.154 22.059 1.00 0.00 N ATOM 280 CA SER A 19 22.076 28.601 21.925 1.00 0.00 C ATOM 281 C SER A 19 22.528 28.488 20.464 1.00 0.00 C ATOM 282 O SER A 19 22.678 27.400 19.939 1.00 0.00 O ATOM 283 CB SER A 19 22.920 27.675 22.823 1.00 0.00 C ATOM 284 OG SER A 19 22.080 26.881 23.667 1.00 0.00 O ATOM 0 H SER A 19 20.532 27.165 22.274 1.00 0.00 H new ATOM 0 HA SER A 19 22.191 29.643 22.225 1.00 0.00 H new ATOM 0 HB2 SER A 19 23.539 27.026 22.204 1.00 0.00 H new ATOM 0 HB3 SER A 19 23.597 28.272 23.434 1.00 0.00 H new ATOM 0 HG SER A 19 21.652 27.455 24.336 1.00 0.00 H new ATOM 290 N ARG A 20 22.750 29.596 19.802 1.00 0.00 N ATOM 291 CA ARG A 20 23.198 29.541 18.374 1.00 0.00 C ATOM 292 C ARG A 20 24.638 29.023 18.285 1.00 0.00 C ATOM 293 O ARG A 20 25.548 29.738 17.901 1.00 0.00 O ATOM 294 CB ARG A 20 23.105 30.981 17.863 1.00 0.00 C ATOM 295 CG ARG A 20 21.697 31.245 17.318 1.00 0.00 C ATOM 296 CD ARG A 20 21.745 32.392 16.303 1.00 0.00 C ATOM 297 NE ARG A 20 21.878 33.640 17.113 1.00 0.00 N ATOM 298 CZ ARG A 20 22.608 34.626 16.670 1.00 0.00 C ATOM 299 NH1 ARG A 20 23.885 34.670 16.946 1.00 0.00 N ATOM 300 NH2 ARG A 20 22.053 35.568 15.959 1.00 0.00 N ATOM 0 H ARG A 20 22.641 30.535 20.186 1.00 0.00 H new ATOM 0 HA ARG A 20 22.585 28.864 17.779 1.00 0.00 H new ATOM 0 HB2 ARG A 20 23.330 31.679 18.670 1.00 0.00 H new ATOM 0 HB3 ARG A 20 23.846 31.148 17.081 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.304 30.344 16.846 1.00 0.00 H new ATOM 0 HG3 ARG A 20 21.021 31.497 18.135 1.00 0.00 H new ATOM 0 HD2 ARG A 20 22.587 32.276 15.620 1.00 0.00 H new ATOM 0 HD3 ARG A 20 20.841 32.414 15.694 1.00 0.00 H new ATOM 0 HE ARG A 20 21.399 33.721 18.010 1.00 0.00 H new ATOM 0 HH11 ARG A 20 24.311 33.933 17.508 1.00 0.00 H new ATOM 0 HH12 ARG A 20 24.455 35.441 16.599 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.055 35.530 15.753 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.617 36.342 15.609 1.00 0.00 H new ATOM 314 N CYS A 21 24.848 27.785 18.651 1.00 0.00 N ATOM 315 CA CYS A 21 26.220 27.195 18.600 1.00 0.00 C ATOM 316 C CYS A 21 26.142 25.707 18.217 1.00 0.00 C ATOM 317 O CYS A 21 26.816 24.874 18.797 1.00 0.00 O ATOM 318 CB CYS A 21 26.780 27.335 20.021 1.00 0.00 C ATOM 319 SG CYS A 21 26.793 29.081 20.523 1.00 0.00 S ATOM 0 H CYS A 21 24.122 27.152 18.986 1.00 0.00 H new ATOM 0 HA CYS A 21 26.847 27.694 17.861 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.175 26.754 20.717 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.791 26.930 20.063 1.00 0.00 H new ATOM 324 N CYS A 22 25.321 25.367 17.251 1.00 0.00 N ATOM 325 CA CYS A 22 25.194 23.936 16.830 1.00 0.00 C ATOM 326 C CYS A 22 24.628 23.853 15.402 1.00 0.00 C ATOM 327 O CYS A 22 25.031 22.966 14.675 1.00 0.00 O ATOM 328 CB CYS A 22 24.222 23.302 17.827 1.00 0.00 C ATOM 329 SG CYS A 22 24.418 21.505 17.768 1.00 0.00 S ATOM 330 OXT CYS A 22 23.799 24.680 15.062 1.00 0.00 O ATOM 0 H CYS A 22 24.732 26.021 16.735 1.00 0.00 H new ATOM 0 HA CYS A 22 26.157 23.425 16.825 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.420 23.671 18.834 1.00 0.00 H new ATOM 0 HB3 CYS A 22 23.196 23.578 17.582 1.00 0.00 H new