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= -0.229 K(o=-0.23,f=-2.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -131:sc= 0.483 USER MOD Single : A 18 HIS : no HD1:sc= -7.46! C(o=-7.5!,f=-10!) USER MOD Single : A 19 SER OG : rot -72:sc= -2.41! USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 3 27.127 26.995 25.910 1.00 0.00 N ATOM 41 CA CYS A 3 27.400 25.658 25.281 1.00 0.00 C ATOM 42 C CYS A 3 28.226 25.787 23.996 1.00 0.00 C ATOM 43 O CYS A 3 27.981 25.087 23.033 1.00 0.00 O ATOM 44 CB CYS A 3 26.030 25.075 24.946 1.00 0.00 C ATOM 45 SG CYS A 3 25.154 24.618 26.461 1.00 0.00 S ATOM 0 HA CYS A 3 27.975 25.029 25.960 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.445 25.804 24.385 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.146 24.200 24.307 1.00 0.00 H new ATOM 50 N CYS A 4 29.198 26.658 23.964 1.00 0.00 N ATOM 51 CA CYS A 4 30.029 26.796 22.720 1.00 0.00 C ATOM 52 C CYS A 4 31.466 27.230 23.051 1.00 0.00 C ATOM 53 O CYS A 4 32.114 27.883 22.268 1.00 0.00 O ATOM 54 CB CYS A 4 29.341 27.867 21.880 1.00 0.00 C ATOM 55 SG CYS A 4 27.977 27.122 20.940 1.00 0.00 S ATOM 0 H CYS A 4 29.455 27.276 24.733 1.00 0.00 H new ATOM 0 HA CYS A 4 30.103 25.844 22.195 1.00 0.00 H new ATOM 0 HB2 CYS A 4 28.961 28.660 22.524 1.00 0.00 H new ATOM 0 HB3 CYS A 4 30.058 28.325 21.199 1.00 0.00 H new ATOM 60 N ASN A 5 31.963 26.854 24.200 1.00 0.00 N ATOM 61 CA ASN A 5 33.364 27.231 24.575 1.00 0.00 C ATOM 62 C ASN A 5 34.150 25.978 24.970 1.00 0.00 C ATOM 63 O ASN A 5 35.047 26.018 25.792 1.00 0.00 O ATOM 64 CB ASN A 5 33.230 28.177 25.771 1.00 0.00 C ATOM 65 CG ASN A 5 34.148 29.391 25.590 1.00 0.00 C ATOM 66 OD1 ASN A 5 35.048 29.377 24.770 1.00 0.00 O ATOM 67 ND2 ASN A 5 33.965 30.446 26.330 1.00 0.00 N ATOM 0 H ASN A 5 31.462 26.302 24.897 1.00 0.00 H new ATOM 0 HA ASN A 5 33.896 27.704 23.750 1.00 0.00 H new ATOM 0 HB2 ASN A 5 32.195 28.506 25.870 1.00 0.00 H new ATOM 0 HB3 ASN A 5 33.487 27.651 26.691 1.00 0.00 H new ATOM 0 HD21 ASN A 5 34.574 31.257 26.222 1.00 0.00 H new ATOM 0 HD22 ASN A 5 33.212 30.462 27.018 1.00 0.00 H new ATOM 74 N GLY A 6 33.815 24.866 24.383 1.00 0.00 N ATOM 75 CA GLY A 6 34.517 23.592 24.702 1.00 0.00 C ATOM 76 C GLY A 6 34.570 22.713 23.450 1.00 0.00 C ATOM 77 O GLY A 6 34.256 23.152 22.361 1.00 0.00 O ATOM 0 H GLY A 6 33.075 24.783 23.686 1.00 0.00 H new ATOM 0 HA2 GLY A 6 35.526 23.799 25.057 1.00 0.00 H new ATOM 0 HA3 GLY A 6 33.998 23.069 25.505 1.00 0.00 H new ATOM 81 N ARG A 7 34.964 21.476 23.589 1.00 0.00 N ATOM 82 CA ARG A 7 35.040 20.573 22.393 1.00 0.00 C ATOM 83 C ARG A 7 33.738 19.763 22.213 1.00 0.00 C ATOM 84 O ARG A 7 33.768 18.662 21.706 1.00 0.00 O ATOM 85 CB ARG A 7 36.222 19.635 22.677 1.00 0.00 C ATOM 86 CG ARG A 7 37.527 20.441 22.692 1.00 0.00 C ATOM 87 CD ARG A 7 38.689 19.535 23.117 1.00 0.00 C ATOM 88 NE ARG A 7 39.918 20.201 22.589 1.00 0.00 N ATOM 89 CZ ARG A 7 40.684 20.905 23.384 1.00 0.00 C ATOM 90 NH1 ARG A 7 41.436 20.298 24.263 1.00 0.00 N ATOM 91 NH2 ARG A 7 40.694 22.206 23.293 1.00 0.00 N ATOM 0 H ARG A 7 35.237 21.048 24.474 1.00 0.00 H new ATOM 0 HA ARG A 7 35.172 21.141 21.472 1.00 0.00 H new ATOM 0 HB2 ARG A 7 36.080 19.135 23.635 1.00 0.00 H new ATOM 0 HB3 ARG A 7 36.272 18.856 21.916 1.00 0.00 H new ATOM 0 HG2 ARG A 7 37.720 20.857 21.703 1.00 0.00 H new ATOM 0 HG3 ARG A 7 37.438 21.282 23.380 1.00 0.00 H new ATOM 0 HD2 ARG A 7 38.732 19.432 24.201 1.00 0.00 H new ATOM 0 HD3 ARG A 7 38.577 18.532 22.706 1.00 0.00 H new ATOM 0 HE ARG A 7 40.162 20.107 21.603 1.00 0.00 H new ATOM 0 HH11 ARG A 7 41.425 19.280 24.328 1.00 0.00 H new ATOM 0 HH12 ARG A 7 42.034 20.842 24.885 1.00 0.00 H new ATOM 0 HH21 ARG A 7 40.106 22.674 22.603 1.00 0.00 H new ATOM 0 HH22 ARG A 7 41.290 22.756 23.912 1.00 0.00 H new ATOM 105 N ARG A 8 32.604 20.295 22.617 1.00 0.00 N ATOM 106 CA ARG A 8 31.319 19.544 22.451 1.00 0.00 C ATOM 107 C ARG A 8 30.216 20.477 21.911 1.00 0.00 C ATOM 108 O ARG A 8 30.006 20.548 20.721 1.00 0.00 O ATOM 109 CB ARG A 8 30.978 19.003 23.850 1.00 0.00 C ATOM 110 CG ARG A 8 30.862 17.472 23.795 1.00 0.00 C ATOM 111 CD ARG A 8 32.259 16.836 23.755 1.00 0.00 C ATOM 112 NE ARG A 8 32.839 17.056 25.117 1.00 0.00 N ATOM 113 CZ ARG A 8 33.143 16.031 25.860 1.00 0.00 C ATOM 114 NH1 ARG A 8 34.329 15.493 25.765 1.00 0.00 N ATOM 115 NH2 ARG A 8 32.264 15.538 26.692 1.00 0.00 N ATOM 0 H ARG A 8 32.516 21.213 23.052 1.00 0.00 H new ATOM 0 HA ARG A 8 31.404 18.731 21.729 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.750 19.294 24.562 1.00 0.00 H new ATOM 0 HB3 ARG A 8 30.041 19.437 24.201 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.314 17.110 24.665 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.293 17.174 22.914 1.00 0.00 H new ATOM 0 HD2 ARG A 8 32.199 15.773 23.521 1.00 0.00 H new ATOM 0 HD3 ARG A 8 32.878 17.297 22.986 1.00 0.00 H new ATOM 0 HE ARG A 8 32.995 18.003 25.461 1.00 0.00 H new ATOM 0 HH11 ARG A 8 35.012 15.876 25.111 1.00 0.00 H new ATOM 0 HH12 ARG A 8 34.573 14.690 26.345 1.00 0.00 H new ATOM 0 HH21 ARG A 8 31.336 15.956 26.761 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.506 14.735 27.273 1.00 0.00 H new ATOM 129 N GLY A 9 29.517 21.195 22.760 1.00 0.00 N ATOM 130 CA GLY A 9 28.443 22.111 22.258 1.00 0.00 C ATOM 131 C GLY A 9 27.062 21.603 22.693 1.00 0.00 C ATOM 132 O GLY A 9 26.282 22.324 23.296 1.00 0.00 O ATOM 0 H GLY A 9 29.643 21.186 23.772 1.00 0.00 H new ATOM 0 HA2 GLY A 9 28.605 23.118 22.643 1.00 0.00 H new ATOM 0 HA3 GLY A 9 28.489 22.174 21.171 1.00 0.00 H new ATOM 136 N CYS A 10 26.757 20.361 22.413 1.00 0.00 N ATOM 137 CA CYS A 10 25.436 19.790 22.821 1.00 0.00 C ATOM 138 C CYS A 10 25.579 19.185 24.216 1.00 0.00 C ATOM 139 O CYS A 10 25.703 17.989 24.392 1.00 0.00 O ATOM 140 CB CYS A 10 25.112 18.709 21.784 1.00 0.00 C ATOM 141 SG CYS A 10 25.253 19.405 20.117 1.00 0.00 S ATOM 0 H CYS A 10 27.370 19.714 21.916 1.00 0.00 H new ATOM 0 HA CYS A 10 24.642 20.536 22.858 1.00 0.00 H new ATOM 0 HB2 CYS A 10 25.795 17.867 21.896 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.104 18.326 21.945 1.00 0.00 H new ATOM 146 N SER A 11 25.588 20.026 25.200 1.00 0.00 N ATOM 147 CA SER A 11 25.756 19.550 26.609 1.00 0.00 C ATOM 148 C SER A 11 24.399 19.119 27.198 1.00 0.00 C ATOM 149 O SER A 11 24.330 18.234 28.027 1.00 0.00 O ATOM 150 CB SER A 11 26.309 20.768 27.360 1.00 0.00 C ATOM 151 OG SER A 11 27.433 21.286 26.657 1.00 0.00 O ATOM 0 H SER A 11 25.486 21.036 25.097 1.00 0.00 H new ATOM 0 HA SER A 11 26.414 18.684 26.681 1.00 0.00 H new ATOM 0 HB2 SER A 11 25.539 21.534 27.451 1.00 0.00 H new ATOM 0 HB3 SER A 11 26.598 20.485 28.372 1.00 0.00 H new ATOM 0 HG SER A 11 27.787 22.065 27.134 1.00 0.00 H new ATOM 157 N SER A 12 23.323 19.724 26.767 1.00 0.00 N ATOM 158 CA SER A 12 21.981 19.331 27.290 1.00 0.00 C ATOM 159 C SER A 12 20.912 19.593 26.213 1.00 0.00 C ATOM 160 O SER A 12 21.161 19.436 25.031 1.00 0.00 O ATOM 161 CB SER A 12 21.776 20.236 28.517 1.00 0.00 C ATOM 162 OG SER A 12 20.507 19.971 29.099 1.00 0.00 O ATOM 0 H SER A 12 23.316 20.474 26.075 1.00 0.00 H new ATOM 0 HA SER A 12 21.907 18.275 27.551 1.00 0.00 H new ATOM 0 HB2 SER A 12 22.566 20.060 29.247 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.841 21.284 28.223 1.00 0.00 H new ATOM 0 HG SER A 12 20.034 20.816 29.252 1.00 0.00 H new ATOM 168 N ARG A 13 19.745 20.027 26.606 1.00 0.00 N ATOM 169 CA ARG A 13 18.682 20.337 25.604 1.00 0.00 C ATOM 170 C ARG A 13 18.685 21.846 25.321 1.00 0.00 C ATOM 171 O ARG A 13 18.129 22.301 24.351 1.00 0.00 O ATOM 172 CB ARG A 13 17.369 19.897 26.255 1.00 0.00 C ATOM 173 CG ARG A 13 16.594 18.982 25.298 1.00 0.00 C ATOM 174 CD ARG A 13 17.408 17.707 25.012 1.00 0.00 C ATOM 175 NE ARG A 13 17.548 17.647 23.523 1.00 0.00 N ATOM 176 CZ ARG A 13 18.109 16.612 22.964 1.00 0.00 C ATOM 177 NH1 ARG A 13 19.410 16.541 22.891 1.00 0.00 N ATOM 178 NH2 ARG A 13 17.366 15.656 22.479 1.00 0.00 N ATOM 0 H ARG A 13 19.480 20.181 27.579 1.00 0.00 H new ATOM 0 HA ARG A 13 18.833 19.828 24.652 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.573 19.372 27.188 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.766 20.770 26.505 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.631 18.718 25.735 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.388 19.508 24.366 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.384 17.747 25.496 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.899 16.822 25.394 1.00 0.00 H new ATOM 0 HE ARG A 13 17.205 18.415 22.946 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.984 17.294 23.271 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.853 15.733 22.454 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.350 15.720 22.538 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.801 14.844 22.041 1.00 0.00 H new ATOM 192 N TRP A 14 19.325 22.619 26.169 1.00 0.00 N ATOM 193 CA TRP A 14 19.385 24.101 25.965 1.00 0.00 C ATOM 194 C TRP A 14 20.435 24.460 24.918 1.00 0.00 C ATOM 195 O TRP A 14 20.377 25.493 24.314 1.00 0.00 O ATOM 196 CB TRP A 14 19.803 24.653 27.323 1.00 0.00 C ATOM 197 CG TRP A 14 19.973 26.137 27.229 1.00 0.00 C ATOM 198 CD1 TRP A 14 19.047 27.034 27.607 1.00 0.00 C ATOM 199 CD2 TRP A 14 21.102 26.901 26.722 1.00 0.00 C ATOM 200 NE1 TRP A 14 19.536 28.307 27.392 1.00 0.00 N ATOM 201 CE2 TRP A 14 20.801 28.275 26.831 1.00 0.00 C ATOM 202 CE3 TRP A 14 22.342 26.538 26.187 1.00 0.00 C ATOM 203 CZ2 TRP A 14 21.704 29.257 26.424 1.00 0.00 C ATOM 204 CZ3 TRP A 14 23.250 27.510 25.773 1.00 0.00 C ATOM 205 CH2 TRP A 14 22.938 28.872 25.885 1.00 0.00 C ATOM 0 H TRP A 14 19.812 22.282 27.000 1.00 0.00 H new ATOM 0 HA TRP A 14 18.435 24.505 25.614 1.00 0.00 H new ATOM 0 HB2 TRP A 14 19.051 24.409 28.073 1.00 0.00 H new ATOM 0 HB3 TRP A 14 20.736 24.189 27.644 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.075 26.797 28.014 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.029 29.163 27.618 1.00 0.00 H new ATOM 0 HE3 TRP A 14 22.598 25.493 26.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 21.454 30.303 26.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.203 27.211 25.362 1.00 0.00 H new ATOM 0 HH2 TRP A 14 23.645 29.620 25.558 1.00 0.00 H new ATOM 216 N CYS A 15 21.412 23.647 24.691 1.00 0.00 N ATOM 217 CA CYS A 15 22.432 24.058 23.685 1.00 0.00 C ATOM 218 C CYS A 15 21.977 23.658 22.283 1.00 0.00 C ATOM 219 O CYS A 15 22.629 22.884 21.603 1.00 0.00 O ATOM 220 CB CYS A 15 23.728 23.333 24.073 1.00 0.00 C ATOM 221 SG CYS A 15 23.846 23.187 25.882 1.00 0.00 S ATOM 0 H CYS A 15 21.556 22.741 25.138 1.00 0.00 H new ATOM 0 HA CYS A 15 22.579 25.138 23.675 1.00 0.00 H new ATOM 0 HB2 CYS A 15 23.750 22.343 23.618 1.00 0.00 H new ATOM 0 HB3 CYS A 15 24.589 23.880 23.688 1.00 0.00 H new ATOM 226 N ARG A 16 20.860 24.190 21.855 1.00 0.00 N ATOM 227 CA ARG A 16 20.332 23.874 20.495 1.00 0.00 C ATOM 228 C ARG A 16 19.765 25.146 19.851 1.00 0.00 C ATOM 229 O ARG A 16 20.118 25.498 18.746 1.00 0.00 O ATOM 230 CB ARG A 16 19.224 22.838 20.714 1.00 0.00 C ATOM 231 CG ARG A 16 19.673 21.775 21.743 1.00 0.00 C ATOM 232 CD ARG A 16 18.899 20.474 21.514 1.00 0.00 C ATOM 233 NE ARG A 16 19.810 19.615 20.691 1.00 0.00 N ATOM 234 CZ ARG A 16 19.362 19.012 19.610 1.00 0.00 C ATOM 235 NH1 ARG A 16 18.849 19.717 18.634 1.00 0.00 N ATOM 236 NH2 ARG A 16 19.423 17.710 19.517 1.00 0.00 N ATOM 0 H ARG A 16 20.286 24.836 22.396 1.00 0.00 H new ATOM 0 HA ARG A 16 21.106 23.492 19.830 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.319 23.333 21.065 1.00 0.00 H new ATOM 0 HB3 ARG A 16 18.977 22.356 19.768 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.744 21.594 21.649 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.499 22.139 22.756 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.651 19.992 22.459 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.959 20.661 20.995 1.00 0.00 H new ATOM 0 HE ARG A 16 20.784 19.497 20.970 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.797 20.733 18.711 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.502 19.251 17.796 1.00 0.00 H new ATOM 0 HH21 ARG A 16 19.817 17.162 20.282 1.00 0.00 H new ATOM 0 HH22 ARG A 16 19.076 17.242 18.680 1.00 0.00 H new ATOM 250 N ASP A 17 18.883 25.834 20.541 1.00 0.00 N ATOM 251 CA ASP A 17 18.278 27.085 19.972 1.00 0.00 C ATOM 252 C ASP A 17 19.044 28.339 20.430 1.00 0.00 C ATOM 253 O ASP A 17 18.523 29.436 20.388 1.00 0.00 O ATOM 254 CB ASP A 17 16.860 27.123 20.553 1.00 0.00 C ATOM 255 CG ASP A 17 15.887 26.413 19.623 1.00 0.00 C ATOM 256 OD1 ASP A 17 15.849 25.195 19.660 1.00 0.00 O ATOM 257 OD2 ASP A 17 15.183 27.094 18.907 1.00 0.00 O ATOM 0 H ASP A 17 18.556 25.583 21.474 1.00 0.00 H new ATOM 0 HA ASP A 17 18.303 27.078 18.882 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.849 26.647 21.534 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.547 28.157 20.697 1.00 0.00 H new ATOM 262 N HIS A 18 20.269 28.192 20.878 1.00 0.00 N ATOM 263 CA HIS A 18 21.043 29.387 21.352 1.00 0.00 C ATOM 264 C HIS A 18 22.518 29.253 20.964 1.00 0.00 C ATOM 265 O HIS A 18 23.115 30.153 20.403 1.00 0.00 O ATOM 266 CB HIS A 18 20.953 29.436 22.903 1.00 0.00 C ATOM 267 CG HIS A 18 19.752 28.710 23.473 1.00 0.00 C ATOM 268 ND1 HIS A 18 19.442 27.400 23.175 1.00 0.00 N ATOM 269 CD2 HIS A 18 18.797 29.114 24.367 1.00 0.00 C ATOM 270 CE1 HIS A 18 18.346 27.071 23.871 1.00 0.00 C ATOM 271 NE2 HIS A 18 17.904 28.084 24.615 1.00 0.00 N ATOM 0 H HIS A 18 20.765 27.302 20.936 1.00 0.00 H new ATOM 0 HA HIS A 18 20.631 30.289 20.899 1.00 0.00 H new ATOM 0 HB2 HIS A 18 21.860 29.002 23.323 1.00 0.00 H new ATOM 0 HB3 HIS A 18 20.920 30.478 23.222 1.00 0.00 H new ATOM 0 HD2 HIS A 18 18.747 30.095 24.815 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.876 26.099 23.834 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.090 28.098 25.230 1.00 0.00 H new ATOM 279 N SER A 19 23.116 28.141 21.287 1.00 0.00 N ATOM 280 CA SER A 19 24.558 27.945 20.964 1.00 0.00 C ATOM 281 C SER A 19 24.709 27.318 19.575 1.00 0.00 C ATOM 282 O SER A 19 24.247 26.217 19.335 1.00 0.00 O ATOM 283 CB SER A 19 25.118 26.989 22.035 1.00 0.00 C ATOM 284 OG SER A 19 24.232 26.913 23.151 1.00 0.00 O ATOM 0 H SER A 19 22.668 27.357 21.762 1.00 0.00 H new ATOM 0 HA SER A 19 25.092 28.895 20.959 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.259 25.997 21.607 1.00 0.00 H new ATOM 0 HB3 SER A 19 26.098 27.336 22.364 1.00 0.00 H new ATOM 0 HG SER A 19 24.272 27.751 23.658 1.00 0.00 H new ATOM 290 N ARG A 20 25.364 27.993 18.663 1.00 0.00 N ATOM 291 CA ARG A 20 25.561 27.421 17.283 1.00 0.00 C ATOM 292 C ARG A 20 26.594 26.280 17.336 1.00 0.00 C ATOM 293 O ARG A 20 27.590 26.290 16.638 1.00 0.00 O ATOM 294 CB ARG A 20 26.068 28.592 16.417 1.00 0.00 C ATOM 295 CG ARG A 20 27.342 29.198 17.024 1.00 0.00 C ATOM 296 CD ARG A 20 28.101 29.974 15.945 1.00 0.00 C ATOM 297 NE ARG A 20 29.523 29.999 16.405 1.00 0.00 N ATOM 298 CZ ARG A 20 29.853 30.643 17.492 1.00 0.00 C ATOM 299 NH1 ARG A 20 29.889 31.946 17.484 1.00 0.00 N ATOM 300 NH2 ARG A 20 30.144 29.979 18.575 1.00 0.00 N ATOM 0 H ARG A 20 25.773 28.916 18.809 1.00 0.00 H new ATOM 0 HA ARG A 20 24.643 27.000 16.872 1.00 0.00 H new ATOM 0 HB2 ARG A 20 26.271 28.242 15.405 1.00 0.00 H new ATOM 0 HB3 ARG A 20 25.295 29.357 16.341 1.00 0.00 H new ATOM 0 HG2 ARG A 20 27.085 29.860 17.850 1.00 0.00 H new ATOM 0 HG3 ARG A 20 27.974 28.409 17.433 1.00 0.00 H new ATOM 0 HD2 ARG A 20 28.010 29.488 14.974 1.00 0.00 H new ATOM 0 HD3 ARG A 20 27.705 30.984 15.835 1.00 0.00 H new ATOM 0 HE ARG A 20 30.239 29.511 15.867 1.00 0.00 H new ATOM 0 HH11 ARG A 20 29.660 32.457 16.632 1.00 0.00 H new ATOM 0 HH12 ARG A 20 30.146 32.454 18.330 1.00 0.00 H new ATOM 0 HH21 ARG A 20 30.114 28.959 18.572 1.00 0.00 H new ATOM 0 HH22 ARG A 20 30.402 30.479 19.426 1.00 0.00 H new ATOM 314 N CYS A 21 26.354 25.296 18.160 1.00 0.00 N ATOM 315 CA CYS A 21 27.295 24.144 18.276 1.00 0.00 C ATOM 316 C CYS A 21 26.480 22.856 18.457 1.00 0.00 C ATOM 317 O CYS A 21 26.642 22.141 19.424 1.00 0.00 O ATOM 318 CB CYS A 21 28.145 24.416 19.529 1.00 0.00 C ATOM 319 SG CYS A 21 28.878 26.082 19.455 1.00 0.00 S ATOM 0 H CYS A 21 25.535 25.241 18.766 1.00 0.00 H new ATOM 0 HA CYS A 21 27.924 24.031 17.393 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.527 24.324 20.422 1.00 0.00 H new ATOM 0 HB3 CYS A 21 28.934 23.668 19.609 1.00 0.00 H new ATOM 324 N CYS A 22 25.591 22.573 17.536 1.00 0.00 N ATOM 325 CA CYS A 22 24.744 21.341 17.642 1.00 0.00 C ATOM 326 C CYS A 22 24.043 21.081 16.295 1.00 0.00 C ATOM 327 O CYS A 22 22.827 20.986 16.278 1.00 0.00 O ATOM 328 CB CYS A 22 23.724 21.647 18.751 1.00 0.00 C ATOM 329 SG CYS A 22 23.413 20.151 19.728 1.00 0.00 S ATOM 330 OXT CYS A 22 24.736 20.992 15.299 1.00 0.00 O ATOM 0 H CYS A 22 25.414 23.145 16.710 1.00 0.00 H new ATOM 0 HA CYS A 22 25.324 20.448 17.876 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.101 22.442 19.395 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.793 22.006 18.313 1.00 0.00 H new