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= -0.222 X(o=-0.22,f=-0.037) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.254 USER MOD Single : A 18 HIS : no HD1:sc= -7.65! C(o=-7.7!,f=-11!) USER MOD Single : A 19 SER OG : rot 48:sc= -1.81 USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 3 27.476 26.828 25.831 1.00 0.00 N ATOM 41 CA CYS A 3 27.940 25.709 24.940 1.00 0.00 C ATOM 42 C CYS A 3 28.807 26.222 23.782 1.00 0.00 C ATOM 43 O CYS A 3 28.978 25.541 22.796 1.00 0.00 O ATOM 44 CB CYS A 3 26.665 25.065 24.381 1.00 0.00 C ATOM 45 SG CYS A 3 25.476 24.772 25.716 1.00 0.00 S ATOM 0 HA CYS A 3 28.554 25.006 25.502 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.222 25.714 23.625 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.910 24.124 23.889 1.00 0.00 H new ATOM 50 N CYS A 4 29.370 27.397 23.882 1.00 0.00 N ATOM 51 CA CYS A 4 30.227 27.905 22.760 1.00 0.00 C ATOM 52 C CYS A 4 31.593 28.349 23.288 1.00 0.00 C ATOM 53 O CYS A 4 32.215 29.254 22.764 1.00 0.00 O ATOM 54 CB CYS A 4 29.470 29.084 22.164 1.00 0.00 C ATOM 55 SG CYS A 4 28.065 28.470 21.195 1.00 0.00 S ATOM 0 H CYS A 4 29.278 28.024 24.681 1.00 0.00 H new ATOM 0 HA CYS A 4 30.414 27.133 22.014 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.118 29.743 22.958 1.00 0.00 H new ATOM 0 HB3 CYS A 4 30.133 29.673 21.531 1.00 0.00 H new ATOM 60 N ASN A 5 32.054 27.711 24.325 1.00 0.00 N ATOM 61 CA ASN A 5 33.381 28.065 24.920 1.00 0.00 C ATOM 62 C ASN A 5 34.300 26.843 24.924 1.00 0.00 C ATOM 63 O ASN A 5 35.085 26.652 25.827 1.00 0.00 O ATOM 64 CB ASN A 5 33.067 28.496 26.353 1.00 0.00 C ATOM 65 CG ASN A 5 33.945 29.682 26.761 1.00 0.00 C ATOM 66 OD1 ASN A 5 34.522 29.682 27.828 1.00 0.00 O ATOM 67 ND2 ASN A 5 34.059 30.704 25.964 1.00 0.00 N ATOM 0 H ASN A 5 31.565 26.949 24.795 1.00 0.00 H new ATOM 0 HA ASN A 5 33.890 28.847 24.357 1.00 0.00 H new ATOM 0 HB2 ASN A 5 32.015 28.770 26.434 1.00 0.00 H new ATOM 0 HB3 ASN A 5 33.233 27.662 27.035 1.00 0.00 H new ATOM 0 HD21 ASN A 5 34.632 31.502 26.237 1.00 0.00 H new ATOM 0 HD22 ASN A 5 33.575 30.707 25.066 1.00 0.00 H new ATOM 74 N GLY A 6 34.203 26.020 23.918 1.00 0.00 N ATOM 75 CA GLY A 6 35.074 24.806 23.848 1.00 0.00 C ATOM 76 C GLY A 6 34.948 24.152 22.470 1.00 0.00 C ATOM 77 O GLY A 6 35.032 24.812 21.454 1.00 0.00 O ATOM 0 H GLY A 6 33.557 26.133 23.137 1.00 0.00 H new ATOM 0 HA2 GLY A 6 36.112 25.081 24.036 1.00 0.00 H new ATOM 0 HA3 GLY A 6 34.787 24.097 24.624 1.00 0.00 H new ATOM 81 N ARG A 7 34.748 22.858 22.430 1.00 0.00 N ATOM 82 CA ARG A 7 34.622 22.151 21.116 1.00 0.00 C ATOM 83 C ARG A 7 33.350 21.284 21.058 1.00 0.00 C ATOM 84 O ARG A 7 33.222 20.432 20.198 1.00 0.00 O ATOM 85 CB ARG A 7 35.877 21.272 21.017 1.00 0.00 C ATOM 86 CG ARG A 7 35.943 20.300 22.204 1.00 0.00 C ATOM 87 CD ARG A 7 37.163 19.384 22.052 1.00 0.00 C ATOM 88 NE ARG A 7 37.929 19.537 23.328 1.00 0.00 N ATOM 89 CZ ARG A 7 37.835 18.627 24.265 1.00 0.00 C ATOM 90 NH1 ARG A 7 38.169 17.390 24.003 1.00 0.00 N ATOM 91 NH2 ARG A 7 37.404 18.955 25.455 1.00 0.00 N ATOM 0 H ARG A 7 34.666 22.259 23.252 1.00 0.00 H new ATOM 0 HA ARG A 7 34.541 22.858 20.290 1.00 0.00 H new ATOM 0 HB2 ARG A 7 35.865 20.713 20.081 1.00 0.00 H new ATOM 0 HB3 ARG A 7 36.768 21.899 21.002 1.00 0.00 H new ATOM 0 HG2 ARG A 7 36.008 20.856 23.139 1.00 0.00 H new ATOM 0 HG3 ARG A 7 35.032 19.704 22.250 1.00 0.00 H new ATOM 0 HD2 ARG A 7 36.861 18.348 21.896 1.00 0.00 H new ATOM 0 HD3 ARG A 7 37.768 19.673 21.192 1.00 0.00 H new ATOM 0 HE ARG A 7 38.526 20.352 23.468 1.00 0.00 H new ATOM 0 HH11 ARG A 7 38.501 17.138 23.072 1.00 0.00 H new ATOM 0 HH12 ARG A 7 38.098 16.678 24.730 1.00 0.00 H new ATOM 0 HH21 ARG A 7 37.141 19.920 25.654 1.00 0.00 H new ATOM 0 HH22 ARG A 7 37.331 18.246 26.184 1.00 0.00 H new ATOM 105 N ARG A 8 32.415 21.481 21.958 1.00 0.00 N ATOM 106 CA ARG A 8 31.169 20.655 21.928 1.00 0.00 C ATOM 107 C ARG A 8 30.065 21.391 21.156 1.00 0.00 C ATOM 108 O ARG A 8 29.602 20.932 20.128 1.00 0.00 O ATOM 109 CB ARG A 8 30.773 20.450 23.396 1.00 0.00 C ATOM 110 CG ARG A 8 30.648 18.950 23.694 1.00 0.00 C ATOM 111 CD ARG A 8 31.776 18.515 24.631 1.00 0.00 C ATOM 112 NE ARG A 8 32.002 17.071 24.318 1.00 0.00 N ATOM 113 CZ ARG A 8 31.517 16.143 25.100 1.00 0.00 C ATOM 114 NH1 ARG A 8 32.195 15.765 26.154 1.00 0.00 N ATOM 115 NH2 ARG A 8 30.359 15.599 24.825 1.00 0.00 N ATOM 0 H ARG A 8 32.461 22.173 22.706 1.00 0.00 H new ATOM 0 HA ARG A 8 31.322 19.701 21.424 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.520 20.899 24.050 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.827 20.951 23.601 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.681 18.740 24.151 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.693 18.380 22.766 1.00 0.00 H new ATOM 0 HD2 ARG A 8 32.679 19.102 24.461 1.00 0.00 H new ATOM 0 HD3 ARG A 8 31.497 18.654 25.676 1.00 0.00 H new ATOM 0 HE ARG A 8 32.537 16.809 23.490 1.00 0.00 H new ATOM 0 HH11 ARG A 8 33.097 16.194 26.361 1.00 0.00 H new ATOM 0 HH12 ARG A 8 31.822 15.041 26.768 1.00 0.00 H new ATOM 0 HH21 ARG A 8 29.837 15.899 24.002 1.00 0.00 H new ATOM 0 HH22 ARG A 8 29.978 14.875 25.434 1.00 0.00 H new ATOM 129 N GLY A 9 29.626 22.525 21.646 1.00 0.00 N ATOM 130 CA GLY A 9 28.544 23.282 20.943 1.00 0.00 C ATOM 131 C GLY A 9 27.188 22.699 21.330 1.00 0.00 C ATOM 132 O GLY A 9 26.358 23.362 21.928 1.00 0.00 O ATOM 0 H GLY A 9 29.970 22.959 22.502 1.00 0.00 H new ATOM 0 HA2 GLY A 9 28.589 24.337 21.212 1.00 0.00 H new ATOM 0 HA3 GLY A 9 28.684 23.222 19.864 1.00 0.00 H new ATOM 136 N CYS A 10 26.972 21.455 21.014 1.00 0.00 N ATOM 137 CA CYS A 10 25.686 20.787 21.359 1.00 0.00 C ATOM 138 C CYS A 10 25.919 19.852 22.537 1.00 0.00 C ATOM 139 O CYS A 10 26.081 18.656 22.385 1.00 0.00 O ATOM 140 CB CYS A 10 25.282 20.002 20.104 1.00 0.00 C ATOM 141 SG CYS A 10 25.143 21.134 18.694 1.00 0.00 S ATOM 0 H CYS A 10 27.642 20.862 20.524 1.00 0.00 H new ATOM 0 HA CYS A 10 24.904 21.490 21.645 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.022 19.231 19.892 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.332 19.495 20.271 1.00 0.00 H new ATOM 146 N SER A 11 25.957 20.403 23.707 1.00 0.00 N ATOM 147 CA SER A 11 26.202 19.577 24.922 1.00 0.00 C ATOM 148 C SER A 11 24.881 18.983 25.435 1.00 0.00 C ATOM 149 O SER A 11 24.849 17.885 25.960 1.00 0.00 O ATOM 150 CB SER A 11 26.781 20.570 25.942 1.00 0.00 C ATOM 151 OG SER A 11 27.873 21.270 25.353 1.00 0.00 O ATOM 0 H SER A 11 25.828 21.400 23.882 1.00 0.00 H new ATOM 0 HA SER A 11 26.870 18.737 24.734 1.00 0.00 H new ATOM 0 HB2 SER A 11 26.011 21.274 26.258 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.113 20.040 26.834 1.00 0.00 H new ATOM 0 HG SER A 11 28.242 21.905 26.002 1.00 0.00 H new ATOM 157 N SER A 12 23.789 19.683 25.271 1.00 0.00 N ATOM 158 CA SER A 12 22.478 19.141 25.742 1.00 0.00 C ATOM 159 C SER A 12 21.346 19.625 24.816 1.00 0.00 C ATOM 160 O SER A 12 21.546 19.782 23.629 1.00 0.00 O ATOM 161 CB SER A 12 22.312 19.726 27.153 1.00 0.00 C ATOM 162 OG SER A 12 23.523 19.565 27.897 1.00 0.00 O ATOM 0 H SER A 12 23.747 20.603 24.833 1.00 0.00 H new ATOM 0 HA SER A 12 22.443 18.052 25.740 1.00 0.00 H new ATOM 0 HB2 SER A 12 22.053 20.783 27.089 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.491 19.227 27.668 1.00 0.00 H new ATOM 0 HG SER A 12 23.408 19.942 28.794 1.00 0.00 H new ATOM 168 N ARG A 13 20.179 19.900 25.345 1.00 0.00 N ATOM 169 CA ARG A 13 19.069 20.404 24.479 1.00 0.00 C ATOM 170 C ARG A 13 19.007 21.939 24.567 1.00 0.00 C ATOM 171 O ARG A 13 18.366 22.595 23.770 1.00 0.00 O ATOM 172 CB ARG A 13 17.801 19.781 25.061 1.00 0.00 C ATOM 173 CG ARG A 13 16.882 19.317 23.925 1.00 0.00 C ATOM 174 CD ARG A 13 16.908 17.788 23.826 1.00 0.00 C ATOM 175 NE ARG A 13 17.558 17.489 22.515 1.00 0.00 N ATOM 176 CZ ARG A 13 16.994 16.657 21.682 1.00 0.00 C ATOM 177 NH1 ARG A 13 15.804 16.918 21.210 1.00 0.00 N ATOM 178 NH2 ARG A 13 17.622 15.572 21.322 1.00 0.00 N ATOM 0 H ARG A 13 19.948 19.798 26.333 1.00 0.00 H new ATOM 0 HA ARG A 13 19.201 20.143 23.429 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.060 18.936 25.700 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.282 20.507 25.687 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.864 19.661 24.105 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.205 19.757 22.981 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.468 17.350 24.652 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.901 17.374 23.869 1.00 0.00 H new ATOM 0 HE ARG A 13 18.442 17.935 22.271 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.319 17.770 21.493 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.360 16.270 20.559 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.552 15.375 21.691 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.183 14.921 20.671 1.00 0.00 H new ATOM 192 N TRP A 14 19.677 22.503 25.538 1.00 0.00 N ATOM 193 CA TRP A 14 19.691 23.985 25.716 1.00 0.00 C ATOM 194 C TRP A 14 20.648 24.651 24.730 1.00 0.00 C ATOM 195 O TRP A 14 20.531 25.810 24.451 1.00 0.00 O ATOM 196 CB TRP A 14 20.200 24.179 27.137 1.00 0.00 C ATOM 197 CG TRP A 14 20.363 25.638 27.418 1.00 0.00 C ATOM 198 CD1 TRP A 14 19.488 26.394 28.102 1.00 0.00 C ATOM 199 CD2 TRP A 14 21.446 26.522 27.022 1.00 0.00 C ATOM 200 NE1 TRP A 14 19.967 27.694 28.165 1.00 0.00 N ATOM 201 CE2 TRP A 14 21.175 27.822 27.511 1.00 0.00 C ATOM 202 CE3 TRP A 14 22.625 26.323 26.292 1.00 0.00 C ATOM 203 CZ2 TRP A 14 22.054 28.883 27.286 1.00 0.00 C ATOM 204 CZ3 TRP A 14 23.507 27.379 26.060 1.00 0.00 C ATOM 205 CH2 TRP A 14 23.227 28.664 26.559 1.00 0.00 C ATOM 0 H TRP A 14 20.225 21.989 26.228 1.00 0.00 H new ATOM 0 HA TRP A 14 18.710 24.427 25.542 1.00 0.00 H new ATOM 0 HB2 TRP A 14 19.501 23.738 27.848 1.00 0.00 H new ATOM 0 HB3 TRP A 14 21.153 23.665 27.266 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.561 26.046 28.533 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.486 28.460 28.636 1.00 0.00 H new ATOM 0 HE3 TRP A 14 22.854 25.341 25.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 21.829 29.866 27.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.411 27.209 25.494 1.00 0.00 H new ATOM 0 HH2 TRP A 14 23.915 29.477 26.381 1.00 0.00 H new ATOM 216 N CYS A 15 21.605 23.966 24.197 1.00 0.00 N ATOM 217 CA CYS A 15 22.524 24.683 23.266 1.00 0.00 C ATOM 218 C CYS A 15 21.923 24.697 21.856 1.00 0.00 C ATOM 219 O CYS A 15 22.494 24.179 20.918 1.00 0.00 O ATOM 220 CB CYS A 15 23.845 23.907 23.287 1.00 0.00 C ATOM 221 SG CYS A 15 24.224 23.364 24.977 1.00 0.00 S ATOM 0 H CYS A 15 21.795 22.976 24.351 1.00 0.00 H new ATOM 0 HA CYS A 15 22.679 25.720 23.565 1.00 0.00 H new ATOM 0 HB2 CYS A 15 23.779 23.043 22.626 1.00 0.00 H new ATOM 0 HB3 CYS A 15 24.651 24.536 22.910 1.00 0.00 H new ATOM 226 N ARG A 16 20.767 25.299 21.718 1.00 0.00 N ATOM 227 CA ARG A 16 20.092 25.374 20.383 1.00 0.00 C ATOM 228 C ARG A 16 19.575 26.803 20.135 1.00 0.00 C ATOM 229 O ARG A 16 19.895 27.418 19.139 1.00 0.00 O ATOM 230 CB ARG A 16 18.928 24.375 20.461 1.00 0.00 C ATOM 231 CG ARG A 16 19.422 23.022 21.003 1.00 0.00 C ATOM 232 CD ARG A 16 20.307 22.329 19.951 1.00 0.00 C ATOM 233 NE ARG A 16 19.513 21.157 19.457 1.00 0.00 N ATOM 234 CZ ARG A 16 19.729 20.691 18.259 1.00 0.00 C ATOM 235 NH1 ARG A 16 20.691 19.833 18.061 1.00 0.00 N ATOM 236 NH2 ARG A 16 18.979 21.084 17.264 1.00 0.00 N ATOM 0 H ARG A 16 20.257 25.746 22.480 1.00 0.00 H new ATOM 0 HA ARG A 16 20.768 25.135 19.562 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.144 24.769 21.107 1.00 0.00 H new ATOM 0 HB3 ARG A 16 18.488 24.240 19.473 1.00 0.00 H new ATOM 0 HG2 ARG A 16 19.986 23.173 21.923 1.00 0.00 H new ATOM 0 HG3 ARG A 16 18.571 22.387 21.251 1.00 0.00 H new ATOM 0 HD2 ARG A 16 20.549 23.009 19.134 1.00 0.00 H new ATOM 0 HD3 ARG A 16 21.252 22.005 20.387 1.00 0.00 H new ATOM 0 HE ARG A 16 18.808 20.727 20.055 1.00 0.00 H new ATOM 0 HH11 ARG A 16 21.272 19.529 18.842 1.00 0.00 H new ATOM 0 HH12 ARG A 16 20.863 19.466 17.125 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.227 21.754 17.426 1.00 0.00 H new ATOM 0 HH22 ARG A 16 19.146 20.721 16.325 1.00 0.00 H new ATOM 250 N ASP A 17 18.782 27.335 21.040 1.00 0.00 N ATOM 251 CA ASP A 17 18.241 28.730 20.864 1.00 0.00 C ATOM 252 C ASP A 17 19.087 29.756 21.644 1.00 0.00 C ATOM 253 O ASP A 17 18.623 30.840 21.958 1.00 0.00 O ATOM 254 CB ASP A 17 16.824 28.684 21.453 1.00 0.00 C ATOM 255 CG ASP A 17 15.797 28.631 20.327 1.00 0.00 C ATOM 256 OD1 ASP A 17 15.662 29.622 19.630 1.00 0.00 O ATOM 257 OD2 ASP A 17 15.169 27.599 20.168 1.00 0.00 O ATOM 0 H ASP A 17 18.485 26.864 21.895 1.00 0.00 H new ATOM 0 HA ASP A 17 18.257 29.032 19.817 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.716 27.811 22.097 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.650 29.562 22.075 1.00 0.00 H new ATOM 262 N HIS A 18 20.317 29.433 21.971 1.00 0.00 N ATOM 263 CA HIS A 18 21.165 30.398 22.749 1.00 0.00 C ATOM 264 C HIS A 18 22.608 30.366 22.235 1.00 0.00 C ATOM 265 O HIS A 18 23.199 31.387 21.944 1.00 0.00 O ATOM 266 CB HIS A 18 21.154 29.950 24.235 1.00 0.00 C ATOM 267 CG HIS A 18 19.936 29.120 24.588 1.00 0.00 C ATOM 268 ND1 HIS A 18 19.604 27.959 23.927 1.00 0.00 N ATOM 269 CD2 HIS A 18 18.987 29.264 25.563 1.00 0.00 C ATOM 270 CE1 HIS A 18 18.503 27.457 24.501 1.00 0.00 C ATOM 271 NE2 HIS A 18 18.080 28.218 25.505 1.00 0.00 N ATOM 0 H HIS A 18 20.769 28.550 21.735 1.00 0.00 H new ATOM 0 HA HIS A 18 20.772 31.409 22.639 1.00 0.00 H new ATOM 0 HB2 HIS A 18 22.055 29.372 24.442 1.00 0.00 H new ATOM 0 HB3 HIS A 18 21.186 30.831 24.876 1.00 0.00 H new ATOM 0 HD2 HIS A 18 18.950 30.075 26.275 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.018 26.545 24.186 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.267 28.066 26.102 1.00 0.00 H new ATOM 279 N SER A 19 23.182 29.197 22.143 1.00 0.00 N ATOM 280 CA SER A 19 24.595 29.078 21.672 1.00 0.00 C ATOM 281 C SER A 19 24.641 28.941 20.148 1.00 0.00 C ATOM 282 O SER A 19 24.188 27.952 19.600 1.00 0.00 O ATOM 283 CB SER A 19 25.127 27.805 22.341 1.00 0.00 C ATOM 284 OG SER A 19 24.138 26.778 22.296 1.00 0.00 O ATOM 0 H SER A 19 22.731 28.312 22.375 1.00 0.00 H new ATOM 0 HA SER A 19 25.189 29.956 21.927 1.00 0.00 H new ATOM 0 HB2 SER A 19 26.033 27.471 21.836 1.00 0.00 H new ATOM 0 HB3 SER A 19 25.398 28.015 23.376 1.00 0.00 H new ATOM 0 HG SER A 19 23.769 26.719 21.390 1.00 0.00 H new ATOM 290 N ARG A 20 25.196 29.912 19.461 1.00 0.00 N ATOM 291 CA ARG A 20 25.281 29.833 17.965 1.00 0.00 C ATOM 292 C ARG A 20 26.363 28.823 17.542 1.00 0.00 C ATOM 293 O ARG A 20 27.239 29.127 16.756 1.00 0.00 O ATOM 294 CB ARG A 20 25.630 31.259 17.494 1.00 0.00 C ATOM 295 CG ARG A 20 26.961 31.724 18.104 1.00 0.00 C ATOM 296 CD ARG A 20 27.392 33.035 17.435 1.00 0.00 C ATOM 297 NE ARG A 20 28.759 33.310 17.969 1.00 0.00 N ATOM 298 CZ ARG A 20 29.740 33.581 17.150 1.00 0.00 C ATOM 299 NH1 ARG A 20 30.435 32.604 16.620 1.00 0.00 N ATOM 300 NH2 ARG A 20 30.018 34.825 16.856 1.00 0.00 N ATOM 0 H ARG A 20 25.594 30.757 19.871 1.00 0.00 H new ATOM 0 HA ARG A 20 24.348 29.489 17.519 1.00 0.00 H new ATOM 0 HB2 ARG A 20 25.696 31.282 16.406 1.00 0.00 H new ATOM 0 HB3 ARG A 20 24.834 31.946 17.780 1.00 0.00 H new ATOM 0 HG2 ARG A 20 26.851 31.869 19.179 1.00 0.00 H new ATOM 0 HG3 ARG A 20 27.726 30.961 17.962 1.00 0.00 H new ATOM 0 HD2 ARG A 20 27.404 32.939 16.349 1.00 0.00 H new ATOM 0 HD3 ARG A 20 26.704 33.846 17.675 1.00 0.00 H new ATOM 0 HE ARG A 20 28.927 33.286 18.975 1.00 0.00 H new ATOM 0 HH11 ARG A 20 30.209 31.636 16.847 1.00 0.00 H new ATOM 0 HH12 ARG A 20 31.202 32.812 15.980 1.00 0.00 H new ATOM 0 HH21 ARG A 20 29.469 35.581 17.266 1.00 0.00 H new ATOM 0 HH22 ARG A 20 30.783 35.039 16.217 1.00 0.00 H new ATOM 314 N CYS A 21 26.294 27.621 18.056 1.00 0.00 N ATOM 315 CA CYS A 21 27.298 26.575 17.694 1.00 0.00 C ATOM 316 C CYS A 21 26.592 25.215 17.577 1.00 0.00 C ATOM 317 O CYS A 21 27.150 24.187 17.918 1.00 0.00 O ATOM 318 CB CYS A 21 28.315 26.554 18.851 1.00 0.00 C ATOM 319 SG CYS A 21 28.788 28.245 19.318 1.00 0.00 S ATOM 0 H CYS A 21 25.579 27.317 18.717 1.00 0.00 H new ATOM 0 HA CYS A 21 27.787 26.781 16.742 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.885 26.040 19.711 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.200 25.992 18.554 1.00 0.00 H new ATOM 324 N CYS A 22 25.365 25.203 17.109 1.00 0.00 N ATOM 325 CA CYS A 22 24.611 23.918 16.979 1.00 0.00 C ATOM 326 C CYS A 22 23.674 23.967 15.764 1.00 0.00 C ATOM 327 O CYS A 22 23.298 25.055 15.368 1.00 0.00 O ATOM 328 CB CYS A 22 23.791 23.808 18.268 1.00 0.00 C ATOM 329 SG CYS A 22 24.748 22.933 19.526 1.00 0.00 S ATOM 330 OXT CYS A 22 23.336 22.911 15.257 1.00 0.00 O ATOM 0 H CYS A 22 24.853 26.033 16.811 1.00 0.00 H new ATOM 0 HA CYS A 22 25.277 23.067 16.837 1.00 0.00 H new ATOM 0 HB2 CYS A 22 23.524 24.802 18.627 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.858 23.278 18.073 1.00 0.00 H new