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 K(o=0,f=-1.2) 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= -7.99! C(o=-8!,f=-11!) USER MOD Single : A 19 SER OG : rot -59:sc= -1.52! USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 3 25.571 27.700 28.135 1.00 0.00 N ATOM 41 CA CYS A 3 26.142 26.511 27.415 1.00 0.00 C ATOM 42 C CYS A 3 27.223 26.945 26.410 1.00 0.00 C ATOM 43 O CYS A 3 27.356 26.359 25.356 1.00 0.00 O ATOM 44 CB CYS A 3 24.970 25.857 26.665 1.00 0.00 C ATOM 45 SG CYS A 3 23.618 25.476 27.803 1.00 0.00 S ATOM 0 HA CYS A 3 26.609 25.822 28.119 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.615 26.526 25.881 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.309 24.944 26.176 1.00 0.00 H new ATOM 50 N CYS A 4 27.995 27.958 26.706 1.00 0.00 N ATOM 51 CA CYS A 4 29.047 28.390 25.730 1.00 0.00 C ATOM 52 C CYS A 4 30.343 28.802 26.446 1.00 0.00 C ATOM 53 O CYS A 4 31.127 29.573 25.924 1.00 0.00 O ATOM 54 CB CYS A 4 28.441 29.586 25.005 1.00 0.00 C ATOM 55 SG CYS A 4 27.240 29.012 23.771 1.00 0.00 S ATOM 0 H CYS A 4 27.947 28.500 27.568 1.00 0.00 H new ATOM 0 HA CYS A 4 29.318 27.581 25.051 1.00 0.00 H new ATOM 0 HB2 CYS A 4 27.953 30.248 25.721 1.00 0.00 H new ATOM 0 HB3 CYS A 4 29.227 30.165 24.520 1.00 0.00 H new ATOM 60 N ASN A 5 30.576 28.291 27.624 1.00 0.00 N ATOM 61 CA ASN A 5 31.825 28.650 28.371 1.00 0.00 C ATOM 62 C ASN A 5 32.841 27.501 28.317 1.00 0.00 C ATOM 63 O ASN A 5 33.658 27.336 29.201 1.00 0.00 O ATOM 64 CB ASN A 5 31.377 28.899 29.816 1.00 0.00 C ATOM 65 CG ASN A 5 30.968 30.363 29.995 1.00 0.00 C ATOM 66 OD1 ASN A 5 30.576 31.023 29.050 1.00 0.00 O ATOM 67 ND2 ASN A 5 31.048 30.901 31.178 1.00 0.00 N ATOM 0 H ASN A 5 29.957 27.639 28.106 1.00 0.00 H new ATOM 0 HA ASN A 5 32.315 29.523 27.939 1.00 0.00 H new ATOM 0 HB2 ASN A 5 30.539 28.247 30.063 1.00 0.00 H new ATOM 0 HB3 ASN A 5 32.186 28.653 30.503 1.00 0.00 H new ATOM 0 HD21 ASN A 5 30.782 31.876 31.314 1.00 0.00 H new ATOM 0 HD22 ASN A 5 31.377 30.347 31.969 1.00 0.00 H new ATOM 74 N GLY A 6 32.799 26.710 27.282 1.00 0.00 N ATOM 75 CA GLY A 6 33.762 25.573 27.155 1.00 0.00 C ATOM 76 C GLY A 6 33.628 24.947 25.763 1.00 0.00 C ATOM 77 O GLY A 6 32.943 25.472 24.907 1.00 0.00 O ATOM 0 H GLY A 6 32.136 26.800 26.512 1.00 0.00 H new ATOM 0 HA2 GLY A 6 34.781 25.926 27.311 1.00 0.00 H new ATOM 0 HA3 GLY A 6 33.563 24.826 27.923 1.00 0.00 H new ATOM 81 N ARG A 7 34.261 23.821 25.533 1.00 0.00 N ATOM 82 CA ARG A 7 34.154 23.161 24.189 1.00 0.00 C ATOM 83 C ARG A 7 32.876 22.298 24.107 1.00 0.00 C ATOM 84 O ARG A 7 32.841 21.301 23.418 1.00 0.00 O ATOM 85 CB ARG A 7 35.409 22.289 24.071 1.00 0.00 C ATOM 86 CG ARG A 7 35.624 21.879 22.607 1.00 0.00 C ATOM 87 CD ARG A 7 37.082 22.135 22.193 1.00 0.00 C ATOM 88 NE ARG A 7 37.292 21.327 20.947 1.00 0.00 N ATOM 89 CZ ARG A 7 38.469 21.299 20.375 1.00 0.00 C ATOM 90 NH1 ARG A 7 39.361 20.421 20.752 1.00 0.00 N ATOM 91 NH2 ARG A 7 38.743 22.153 19.429 1.00 0.00 N ATOM 0 H ARG A 7 34.844 23.332 26.212 1.00 0.00 H new ATOM 0 HA ARG A 7 34.088 23.888 23.380 1.00 0.00 H new ATOM 0 HB2 ARG A 7 36.278 22.836 24.436 1.00 0.00 H new ATOM 0 HB3 ARG A 7 35.306 21.401 24.695 1.00 0.00 H new ATOM 0 HG2 ARG A 7 35.381 20.824 22.478 1.00 0.00 H new ATOM 0 HG3 ARG A 7 34.951 22.442 21.961 1.00 0.00 H new ATOM 0 HD2 ARG A 7 37.257 23.195 22.008 1.00 0.00 H new ATOM 0 HD3 ARG A 7 37.773 21.830 22.979 1.00 0.00 H new ATOM 0 HE ARG A 7 36.517 20.799 20.545 1.00 0.00 H new ATOM 0 HH11 ARG A 7 39.140 19.756 21.493 1.00 0.00 H new ATOM 0 HH12 ARG A 7 40.278 20.401 20.305 1.00 0.00 H new ATOM 0 HH21 ARG A 7 38.043 22.836 19.140 1.00 0.00 H new ATOM 0 HH22 ARG A 7 39.658 22.138 18.978 1.00 0.00 H new ATOM 105 N ARG A 8 31.822 22.677 24.799 1.00 0.00 N ATOM 106 CA ARG A 8 30.560 21.874 24.741 1.00 0.00 C ATOM 107 C ARG A 8 29.558 22.567 23.798 1.00 0.00 C ATOM 108 O ARG A 8 29.454 22.224 22.638 1.00 0.00 O ATOM 109 CB ARG A 8 30.039 21.831 26.187 1.00 0.00 C ATOM 110 CG ARG A 8 30.892 20.858 27.010 1.00 0.00 C ATOM 111 CD ARG A 8 31.264 21.505 28.348 1.00 0.00 C ATOM 112 NE ARG A 8 32.236 20.561 28.977 1.00 0.00 N ATOM 113 CZ ARG A 8 33.368 21.008 29.452 1.00 0.00 C ATOM 114 NH1 ARG A 8 33.419 21.450 30.678 1.00 0.00 N ATOM 115 NH2 ARG A 8 34.438 21.008 28.704 1.00 0.00 N ATOM 0 H ARG A 8 31.784 23.503 25.397 1.00 0.00 H new ATOM 0 HA ARG A 8 30.714 20.866 24.355 1.00 0.00 H new ATOM 0 HB2 ARG A 8 30.077 22.827 26.628 1.00 0.00 H new ATOM 0 HB3 ARG A 8 28.995 21.516 26.199 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.342 19.933 27.182 1.00 0.00 H new ATOM 0 HG3 ARG A 8 31.795 20.594 26.459 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.709 22.489 28.200 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.385 21.644 28.977 1.00 0.00 H new ATOM 0 HE ARG A 8 32.016 19.567 29.036 1.00 0.00 H new ATOM 0 HH11 ARG A 8 32.580 21.445 31.257 1.00 0.00 H new ATOM 0 HH12 ARG A 8 34.298 21.801 31.057 1.00 0.00 H new ATOM 0 HH21 ARG A 8 34.391 20.659 27.747 1.00 0.00 H new ATOM 0 HH22 ARG A 8 35.321 21.357 29.077 1.00 0.00 H new ATOM 129 N GLY A 9 28.833 23.554 24.274 1.00 0.00 N ATOM 130 CA GLY A 9 27.864 24.272 23.386 1.00 0.00 C ATOM 131 C GLY A 9 26.470 23.649 23.495 1.00 0.00 C ATOM 132 O GLY A 9 25.499 24.320 23.794 1.00 0.00 O ATOM 0 H GLY A 9 28.871 23.891 25.236 1.00 0.00 H new ATOM 0 HA2 GLY A 9 27.820 25.325 23.663 1.00 0.00 H new ATOM 0 HA3 GLY A 9 28.208 24.228 22.353 1.00 0.00 H new ATOM 136 N CYS A 10 26.365 22.375 23.246 1.00 0.00 N ATOM 137 CA CYS A 10 25.046 21.692 23.316 1.00 0.00 C ATOM 138 C CYS A 10 25.054 20.681 24.456 1.00 0.00 C ATOM 139 O CYS A 10 25.357 19.514 24.278 1.00 0.00 O ATOM 140 CB CYS A 10 24.876 20.996 21.962 1.00 0.00 C ATOM 141 SG CYS A 10 25.266 22.161 20.629 1.00 0.00 S ATOM 0 H CYS A 10 27.147 21.771 22.994 1.00 0.00 H new ATOM 0 HA CYS A 10 24.226 22.383 23.508 1.00 0.00 H new ATOM 0 HB2 CYS A 10 25.531 20.127 21.903 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.854 20.632 21.854 1.00 0.00 H new ATOM 146 N SER A 11 24.738 21.139 25.628 1.00 0.00 N ATOM 147 CA SER A 11 24.731 20.240 26.825 1.00 0.00 C ATOM 148 C SER A 11 23.384 19.515 26.927 1.00 0.00 C ATOM 149 O SER A 11 23.332 18.318 27.140 1.00 0.00 O ATOM 150 CB SER A 11 24.929 21.181 28.025 1.00 0.00 C ATOM 151 OG SER A 11 26.036 22.049 27.777 1.00 0.00 O ATOM 0 H SER A 11 24.480 22.107 25.818 1.00 0.00 H new ATOM 0 HA SER A 11 25.504 19.473 26.776 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.025 21.767 28.193 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.105 20.600 28.930 1.00 0.00 H new ATOM 0 HG SER A 11 26.159 22.649 28.542 1.00 0.00 H new ATOM 157 N SER A 12 22.296 20.224 26.766 1.00 0.00 N ATOM 158 CA SER A 12 20.955 19.565 26.839 1.00 0.00 C ATOM 159 C SER A 12 20.110 19.991 25.624 1.00 0.00 C ATOM 160 O SER A 12 20.631 20.197 24.545 1.00 0.00 O ATOM 161 CB SER A 12 20.342 20.091 28.145 1.00 0.00 C ATOM 162 OG SER A 12 21.322 20.074 29.180 1.00 0.00 O ATOM 0 H SER A 12 22.277 21.228 26.588 1.00 0.00 H new ATOM 0 HA SER A 12 21.008 18.476 26.826 1.00 0.00 H new ATOM 0 HB2 SER A 12 19.970 21.105 28.000 1.00 0.00 H new ATOM 0 HB3 SER A 12 19.488 19.476 28.430 1.00 0.00 H new ATOM 0 HG SER A 12 20.927 20.412 30.011 1.00 0.00 H new ATOM 168 N ARG A 13 18.822 20.169 25.790 1.00 0.00 N ATOM 169 CA ARG A 13 17.975 20.621 24.643 1.00 0.00 C ATOM 170 C ARG A 13 17.804 22.150 24.710 1.00 0.00 C ATOM 171 O ARG A 13 17.409 22.789 23.756 1.00 0.00 O ATOM 172 CB ARG A 13 16.627 19.906 24.836 1.00 0.00 C ATOM 173 CG ARG A 13 16.220 19.199 23.537 1.00 0.00 C ATOM 174 CD ARG A 13 16.919 17.834 23.442 1.00 0.00 C ATOM 175 NE ARG A 13 17.876 17.964 22.300 1.00 0.00 N ATOM 176 CZ ARG A 13 18.030 16.975 21.460 1.00 0.00 C ATOM 177 NH1 ARG A 13 17.049 16.636 20.668 1.00 0.00 N ATOM 178 NH2 ARG A 13 19.164 16.334 21.419 1.00 0.00 N ATOM 0 H ARG A 13 18.322 20.021 26.667 1.00 0.00 H new ATOM 0 HA ARG A 13 18.412 20.387 23.672 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.703 19.181 25.646 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.861 20.626 25.123 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.139 19.066 23.509 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.488 19.815 22.678 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.441 17.593 24.368 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.200 17.034 23.264 1.00 0.00 H new ATOM 0 HE ARG A 13 18.409 18.825 22.177 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.165 17.143 20.706 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.167 15.864 20.011 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.926 16.605 22.041 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.290 15.561 20.765 1.00 0.00 H new ATOM 192 N TRP A 14 18.102 22.718 25.849 1.00 0.00 N ATOM 193 CA TRP A 14 17.973 24.191 26.055 1.00 0.00 C ATOM 194 C TRP A 14 19.150 24.952 25.459 1.00 0.00 C ATOM 195 O TRP A 14 19.072 26.124 25.228 1.00 0.00 O ATOM 196 CB TRP A 14 17.987 24.334 27.575 1.00 0.00 C ATOM 197 CG TRP A 14 17.965 25.778 27.962 1.00 0.00 C ATOM 198 CD1 TRP A 14 16.868 26.437 28.358 1.00 0.00 C ATOM 199 CD2 TRP A 14 19.058 26.735 28.000 1.00 0.00 C ATOM 200 NE1 TRP A 14 17.209 27.749 28.651 1.00 0.00 N ATOM 201 CE2 TRP A 14 18.552 27.981 28.443 1.00 0.00 C ATOM 202 CE3 TRP A 14 20.418 26.645 27.698 1.00 0.00 C ATOM 203 CZ2 TRP A 14 19.376 29.096 28.582 1.00 0.00 C ATOM 204 CZ3 TRP A 14 21.248 27.754 27.830 1.00 0.00 C ATOM 205 CH2 TRP A 14 20.732 28.984 28.273 1.00 0.00 C ATOM 0 H TRP A 14 18.438 22.208 26.666 1.00 0.00 H new ATOM 0 HA TRP A 14 17.081 24.595 25.576 1.00 0.00 H new ATOM 0 HB2 TRP A 14 17.125 23.823 28.003 1.00 0.00 H new ATOM 0 HB3 TRP A 14 18.877 23.855 27.984 1.00 0.00 H new ATOM 0 HD1 TRP A 14 15.877 26.014 28.436 1.00 0.00 H new ATOM 0 HE1 TRP A 14 16.549 28.454 28.979 1.00 0.00 H new ATOM 0 HE3 TRP A 14 20.830 25.706 27.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 18.970 30.036 28.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 22.298 27.669 27.590 1.00 0.00 H new ATOM 0 HH2 TRP A 14 21.383 29.840 28.374 1.00 0.00 H new ATOM 216 N CYS A 15 20.257 24.336 25.227 1.00 0.00 N ATOM 217 CA CYS A 15 21.393 25.138 24.690 1.00 0.00 C ATOM 218 C CYS A 15 21.302 25.248 23.164 1.00 0.00 C ATOM 219 O CYS A 15 22.162 24.800 22.442 1.00 0.00 O ATOM 220 CB CYS A 15 22.670 24.403 25.111 1.00 0.00 C ATOM 221 SG CYS A 15 22.597 23.996 26.879 1.00 0.00 S ATOM 0 H CYS A 15 20.434 23.343 25.376 1.00 0.00 H new ATOM 0 HA CYS A 15 21.380 26.156 25.078 1.00 0.00 H new ATOM 0 HB2 CYS A 15 22.785 23.492 24.524 1.00 0.00 H new ATOM 0 HB3 CYS A 15 23.542 25.025 24.908 1.00 0.00 H new ATOM 226 N ARG A 16 20.255 25.872 22.684 1.00 0.00 N ATOM 227 CA ARG A 16 20.075 26.057 21.211 1.00 0.00 C ATOM 228 C ARG A 16 19.601 27.496 20.929 1.00 0.00 C ATOM 229 O ARG A 16 20.215 28.220 20.178 1.00 0.00 O ATOM 230 CB ARG A 16 18.995 25.060 20.789 1.00 0.00 C ATOM 231 CG ARG A 16 19.241 23.682 21.426 1.00 0.00 C ATOM 232 CD ARG A 16 18.404 22.632 20.679 1.00 0.00 C ATOM 233 NE ARG A 16 19.236 22.196 19.509 1.00 0.00 N ATOM 234 CZ ARG A 16 19.331 22.950 18.444 1.00 0.00 C ATOM 235 NH1 ARG A 16 18.267 23.226 17.751 1.00 0.00 N ATOM 236 NH2 ARG A 16 20.491 23.421 18.080 1.00 0.00 N ATOM 0 H ARG A 16 19.509 26.266 23.257 1.00 0.00 H new ATOM 0 HA ARG A 16 21.004 25.893 20.664 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.015 25.433 21.086 1.00 0.00 H new ATOM 0 HB3 ARG A 16 18.985 24.967 19.703 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.299 23.426 21.375 1.00 0.00 H new ATOM 0 HG3 ARG A 16 18.968 23.700 22.481 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.169 21.788 21.327 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.455 23.053 20.347 1.00 0.00 H new ATOM 0 HE ARG A 16 19.731 21.305 19.544 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.361 22.855 18.038 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.338 23.814 16.920 1.00 0.00 H new ATOM 0 HH21 ARG A 16 21.324 23.202 18.626 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.565 24.009 17.250 1.00 0.00 H new ATOM 250 N ASP A 17 18.507 27.905 21.534 1.00 0.00 N ATOM 251 CA ASP A 17 17.980 29.293 21.310 1.00 0.00 C ATOM 252 C ASP A 17 18.457 30.251 22.417 1.00 0.00 C ATOM 253 O ASP A 17 17.869 31.293 22.638 1.00 0.00 O ATOM 254 CB ASP A 17 16.454 29.143 21.365 1.00 0.00 C ATOM 255 CG ASP A 17 15.917 28.682 20.013 1.00 0.00 C ATOM 256 OD1 ASP A 17 16.329 27.634 19.557 1.00 0.00 O ATOM 257 OD2 ASP A 17 15.085 29.379 19.464 1.00 0.00 O ATOM 0 H ASP A 17 17.955 27.335 22.175 1.00 0.00 H new ATOM 0 HA ASP A 17 18.329 29.711 20.366 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.180 28.424 22.137 1.00 0.00 H new ATOM 0 HB3 ASP A 17 15.998 30.094 21.640 1.00 0.00 H new ATOM 262 N HIS A 18 19.509 29.909 23.114 1.00 0.00 N ATOM 263 CA HIS A 18 20.020 30.800 24.212 1.00 0.00 C ATOM 264 C HIS A 18 21.552 30.841 24.185 1.00 0.00 C ATOM 265 O HIS A 18 22.166 31.860 24.454 1.00 0.00 O ATOM 266 CB HIS A 18 19.555 30.202 25.560 1.00 0.00 C ATOM 267 CG HIS A 18 18.302 29.364 25.422 1.00 0.00 C ATOM 268 ND1 HIS A 18 18.241 28.254 24.610 1.00 0.00 N ATOM 269 CD2 HIS A 18 17.079 29.445 26.024 1.00 0.00 C ATOM 270 CE1 HIS A 18 17.023 27.717 24.740 1.00 0.00 C ATOM 271 NE2 HIS A 18 16.267 28.409 25.588 1.00 0.00 N ATOM 0 H HIS A 18 20.041 29.050 22.974 1.00 0.00 H new ATOM 0 HA HIS A 18 19.639 31.813 24.080 1.00 0.00 H new ATOM 0 HB2 HIS A 18 20.354 29.589 25.976 1.00 0.00 H new ATOM 0 HB3 HIS A 18 19.371 31.010 26.268 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.787 30.204 26.735 1.00 0.00 H new ATOM 0 HE1 HIS A 18 16.693 26.830 24.220 1.00 0.00 H new ATOM 0 HE2 HIS A 18 15.302 28.219 25.858 1.00 0.00 H new ATOM 279 N SER A 19 22.188 29.742 23.874 1.00 0.00 N ATOM 280 CA SER A 19 23.680 29.733 23.826 1.00 0.00 C ATOM 281 C SER A 19 24.124 29.765 22.361 1.00 0.00 C ATOM 282 O SER A 19 23.750 28.907 21.582 1.00 0.00 O ATOM 283 CB SER A 19 24.139 28.424 24.492 1.00 0.00 C ATOM 284 OG SER A 19 23.054 27.822 25.204 1.00 0.00 O ATOM 0 H SER A 19 21.740 28.853 23.652 1.00 0.00 H new ATOM 0 HA SER A 19 24.109 30.593 24.340 1.00 0.00 H new ATOM 0 HB2 SER A 19 24.513 27.735 23.735 1.00 0.00 H new ATOM 0 HB3 SER A 19 24.964 28.625 25.175 1.00 0.00 H new ATOM 0 HG SER A 19 22.726 28.444 25.887 1.00 0.00 H new ATOM 290 N ARG A 20 24.908 30.743 21.971 1.00 0.00 N ATOM 291 CA ARG A 20 25.370 30.825 20.540 1.00 0.00 C ATOM 292 C ARG A 20 26.364 29.691 20.227 1.00 0.00 C ATOM 293 O ARG A 20 27.469 29.927 19.775 1.00 0.00 O ATOM 294 CB ARG A 20 26.061 32.191 20.425 1.00 0.00 C ATOM 295 CG ARG A 20 25.432 33.002 19.286 1.00 0.00 C ATOM 296 CD ARG A 20 26.348 34.176 18.923 1.00 0.00 C ATOM 297 NE ARG A 20 27.450 33.576 18.117 1.00 0.00 N ATOM 298 CZ ARG A 20 27.729 34.060 16.937 1.00 0.00 C ATOM 299 NH1 ARG A 20 26.947 33.791 15.921 1.00 0.00 N ATOM 300 NH2 ARG A 20 28.780 34.824 16.778 1.00 0.00 N ATOM 0 H ARG A 20 25.249 31.488 22.578 1.00 0.00 H new ATOM 0 HA ARG A 20 24.544 30.721 19.836 1.00 0.00 H new ATOM 0 HB2 ARG A 20 25.968 32.735 21.365 1.00 0.00 H new ATOM 0 HB3 ARG A 20 27.126 32.054 20.240 1.00 0.00 H new ATOM 0 HG2 ARG A 20 25.278 32.365 18.415 1.00 0.00 H new ATOM 0 HG3 ARG A 20 24.452 33.372 19.588 1.00 0.00 H new ATOM 0 HD2 ARG A 20 25.810 34.934 18.353 1.00 0.00 H new ATOM 0 HD3 ARG A 20 26.735 34.665 19.817 1.00 0.00 H new ATOM 0 HE ARG A 20 27.984 32.790 18.487 1.00 0.00 H new ATOM 0 HH11 ARG A 20 26.123 33.205 16.053 1.00 0.00 H new ATOM 0 HH12 ARG A 20 27.162 34.168 14.998 1.00 0.00 H new ATOM 0 HH21 ARG A 20 29.379 35.040 17.575 1.00 0.00 H new ATOM 0 HH22 ARG A 20 29.000 35.203 15.857 1.00 0.00 H new ATOM 314 N CYS A 21 25.973 28.465 20.460 1.00 0.00 N ATOM 315 CA CYS A 21 26.874 27.305 20.177 1.00 0.00 C ATOM 316 C CYS A 21 26.050 26.074 19.759 1.00 0.00 C ATOM 317 O CYS A 21 26.441 24.953 20.011 1.00 0.00 O ATOM 318 CB CYS A 21 27.603 27.023 21.498 1.00 0.00 C ATOM 319 SG CYS A 21 28.357 28.538 22.154 1.00 0.00 S ATOM 0 H CYS A 21 25.059 28.214 20.838 1.00 0.00 H new ATOM 0 HA CYS A 21 27.567 27.522 19.364 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.901 26.616 22.226 1.00 0.00 H new ATOM 0 HB3 CYS A 21 28.373 26.267 21.340 1.00 0.00 H new ATOM 324 N CYS A 22 24.913 26.275 19.128 1.00 0.00 N ATOM 325 CA CYS A 22 24.066 25.108 18.698 1.00 0.00 C ATOM 326 C CYS A 22 22.930 25.575 17.774 1.00 0.00 C ATOM 327 O CYS A 22 22.432 26.669 17.978 1.00 0.00 O ATOM 328 CB CYS A 22 23.480 24.530 19.991 1.00 0.00 C ATOM 329 SG CYS A 22 23.464 22.719 19.907 1.00 0.00 S ATOM 330 OXT CYS A 22 22.564 24.823 16.888 1.00 0.00 O ATOM 0 H CYS A 22 24.535 27.193 18.892 1.00 0.00 H new ATOM 0 HA CYS A 22 24.651 24.373 18.145 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.071 24.858 20.846 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.467 24.905 20.141 1.00 0.00 H new