USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 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= -0.0161 K(o=-0.016,f=-1.2) USER MOD Single : A 11 SER OG : rot -41:sc= 0.0981 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HE2:sc= -0.0923 K(o=-0.092,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.459 3.431 5.345 1.00 0.00 N ATOM 28 CA GLY A 2 1.679 4.463 4.370 1.00 0.00 C ATOM 29 C GLY A 2 1.042 4.130 3.062 1.00 0.00 C ATOM 30 O GLY A 2 1.642 4.295 2.005 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.277 5.406 4.741 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.750 4.607 4.227 1.00 0.00 H new ATOM 34 N CYS A 3 -0.173 3.690 3.137 1.00 0.00 N ATOM 35 CA CYS A 3 -0.911 3.244 1.972 1.00 0.00 C ATOM 36 C CYS A 3 -1.774 4.348 1.427 1.00 0.00 C ATOM 37 O CYS A 3 -2.752 4.116 0.704 1.00 0.00 O ATOM 38 CB CYS A 3 -1.717 2.027 2.313 1.00 0.00 C ATOM 39 SG CYS A 3 -0.695 0.703 3.009 1.00 0.00 S ATOM 0 H CYS A 3 -0.696 3.625 4.010 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.204 2.974 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.495 2.297 3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.219 1.663 1.417 1.00 0.00 H new ATOM 44 N CYS A 4 -1.449 5.522 1.840 1.00 0.00 N ATOM 45 CA CYS A 4 -1.950 6.731 1.261 1.00 0.00 C ATOM 46 C CYS A 4 -0.721 7.490 0.795 1.00 0.00 C ATOM 47 O CYS A 4 -0.652 7.976 -0.337 1.00 0.00 O ATOM 48 CB CYS A 4 -2.765 7.545 2.273 1.00 0.00 C ATOM 49 SG CYS A 4 -4.053 6.580 3.171 1.00 0.00 S ATOM 0 H CYS A 4 -0.806 5.679 2.616 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.634 6.528 0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.083 7.982 3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.247 8.372 1.751 1.00 0.00 H new ATOM 54 N ASN A 5 0.267 7.530 1.679 1.00 0.00 N ATOM 55 CA ASN A 5 1.576 8.089 1.427 1.00 0.00 C ATOM 56 C ASN A 5 2.405 7.872 2.674 1.00 0.00 C ATOM 57 O ASN A 5 1.976 8.254 3.774 1.00 0.00 O ATOM 58 CB ASN A 5 1.492 9.584 1.110 1.00 0.00 C ATOM 59 CG ASN A 5 2.784 10.145 0.535 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.537 9.440 -0.135 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.046 11.402 0.775 1.00 0.00 N ATOM 0 H ASN A 5 0.169 7.159 2.624 1.00 0.00 H new ATOM 0 HA ASN A 5 2.027 7.601 0.563 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.682 9.754 0.401 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.239 10.129 2.020 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.896 11.826 0.403 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.401 11.960 1.334 1.00 0.00 H new ATOM 68 N GLY A 6 3.525 7.200 2.534 1.00 0.00 N ATOM 69 CA GLY A 6 4.393 6.974 3.675 1.00 0.00 C ATOM 70 C GLY A 6 5.155 5.665 3.596 1.00 0.00 C ATOM 71 O GLY A 6 6.273 5.558 4.094 1.00 0.00 O ATOM 0 H GLY A 6 3.856 6.803 1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.104 7.797 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.795 6.984 4.586 1.00 0.00 H new ATOM 75 N ARG A 7 4.573 4.672 2.957 1.00 0.00 N ATOM 76 CA ARG A 7 5.218 3.374 2.842 1.00 0.00 C ATOM 77 C ARG A 7 6.205 3.430 1.695 1.00 0.00 C ATOM 78 O ARG A 7 6.007 4.193 0.746 1.00 0.00 O ATOM 79 CB ARG A 7 4.172 2.265 2.585 1.00 0.00 C ATOM 80 CG ARG A 7 4.703 0.827 2.426 1.00 0.00 C ATOM 81 CD ARG A 7 4.900 0.086 3.757 1.00 0.00 C ATOM 82 NE ARG A 7 5.832 0.750 4.681 1.00 0.00 N ATOM 83 CZ ARG A 7 6.362 0.174 5.778 1.00 0.00 C ATOM 84 NH1 ARG A 7 6.227 -1.128 5.984 1.00 0.00 N ATOM 85 NH2 ARG A 7 7.066 0.898 6.623 1.00 0.00 N ATOM 0 H ARG A 7 3.658 4.735 2.510 1.00 0.00 H new ATOM 0 HA ARG A 7 5.734 3.140 3.773 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.459 2.274 3.410 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.619 2.524 1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.009 0.260 1.805 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.654 0.858 1.894 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.933 -0.021 4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.265 -0.920 3.550 1.00 0.00 H new ATOM 0 HE ARG A 7 6.096 1.714 4.477 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.719 -1.701 5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.631 -1.557 6.817 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.209 1.892 6.447 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.468 0.464 7.454 1.00 0.00 H new ATOM 99 N GLY A 8 7.274 2.684 1.801 1.00 0.00 N ATOM 100 CA GLY A 8 8.227 2.600 0.725 1.00 0.00 C ATOM 101 C GLY A 8 7.690 1.748 -0.402 1.00 0.00 C ATOM 102 O GLY A 8 7.977 0.546 -0.483 1.00 0.00 O ATOM 0 H GLY A 8 7.507 2.125 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.454 3.600 0.355 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.162 2.177 1.093 1.00 0.00 H new ATOM 106 N GLY A 9 6.894 2.359 -1.234 1.00 0.00 N ATOM 107 CA GLY A 9 6.270 1.700 -2.333 1.00 0.00 C ATOM 108 C GLY A 9 4.881 1.274 -1.989 1.00 0.00 C ATOM 109 O GLY A 9 4.666 0.463 -1.086 1.00 0.00 O ATOM 0 H GLY A 9 6.660 3.349 -1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.246 2.367 -3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.859 0.829 -2.621 1.00 0.00 H new ATOM 113 N CYS A 10 3.949 1.790 -2.705 1.00 0.00 N ATOM 114 CA CYS A 10 2.553 1.488 -2.471 1.00 0.00 C ATOM 115 C CYS A 10 2.181 0.182 -3.151 1.00 0.00 C ATOM 116 O CYS A 10 1.247 -0.510 -2.746 1.00 0.00 O ATOM 117 CB CYS A 10 1.634 2.627 -2.942 1.00 0.00 C ATOM 118 SG CYS A 10 -0.120 2.359 -2.507 1.00 0.00 S ATOM 0 H CYS A 10 4.116 2.437 -3.476 1.00 0.00 H new ATOM 0 HA CYS A 10 2.410 1.383 -1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.972 3.565 -2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.722 2.733 -4.023 1.00 0.00 H new ATOM 123 N SER A 11 2.959 -0.192 -4.144 1.00 0.00 N ATOM 124 CA SER A 11 2.709 -1.409 -4.871 1.00 0.00 C ATOM 125 C SER A 11 3.322 -2.603 -4.109 1.00 0.00 C ATOM 126 O SER A 11 3.187 -3.762 -4.519 1.00 0.00 O ATOM 127 CB SER A 11 3.263 -1.291 -6.304 1.00 0.00 C ATOM 128 OG SER A 11 2.835 -2.369 -7.142 1.00 0.00 O ATOM 0 H SER A 11 3.772 0.334 -4.464 1.00 0.00 H new ATOM 0 HA SER A 11 1.635 -1.580 -4.950 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.940 -0.345 -6.739 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.352 -1.271 -6.270 1.00 0.00 H new ATOM 0 HG SER A 11 2.870 -3.209 -6.638 1.00 0.00 H new ATOM 134 N SER A 12 3.974 -2.307 -2.987 1.00 0.00 N ATOM 135 CA SER A 12 4.540 -3.320 -2.130 1.00 0.00 C ATOM 136 C SER A 12 3.371 -4.042 -1.463 1.00 0.00 C ATOM 137 O SER A 12 2.296 -3.451 -1.311 1.00 0.00 O ATOM 138 CB SER A 12 5.428 -2.655 -1.079 1.00 0.00 C ATOM 139 OG SER A 12 6.230 -3.584 -0.363 1.00 0.00 O ATOM 0 H SER A 12 4.119 -1.354 -2.655 1.00 0.00 H new ATOM 0 HA SER A 12 5.152 -4.025 -2.693 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.074 -1.925 -1.566 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.801 -2.107 -0.376 1.00 0.00 H new ATOM 0 HG SER A 12 6.778 -3.105 0.293 1.00 0.00 H new ATOM 145 N ARG A 13 3.592 -5.265 -1.027 1.00 0.00 N ATOM 146 CA ARG A 13 2.516 -6.156 -0.538 1.00 0.00 C ATOM 147 C ARG A 13 1.641 -5.548 0.540 1.00 0.00 C ATOM 148 O ARG A 13 0.434 -5.755 0.526 1.00 0.00 O ATOM 149 CB ARG A 13 3.055 -7.525 -0.106 1.00 0.00 C ATOM 150 CG ARG A 13 2.010 -8.462 0.494 1.00 0.00 C ATOM 151 CD ARG A 13 2.528 -9.880 0.576 1.00 0.00 C ATOM 152 NE ARG A 13 2.769 -10.428 -0.769 1.00 0.00 N ATOM 153 CZ ARG A 13 3.361 -11.598 -1.041 1.00 0.00 C ATOM 154 NH1 ARG A 13 3.889 -12.330 -0.067 1.00 0.00 N ATOM 155 NH2 ARG A 13 3.448 -12.013 -2.298 1.00 0.00 N ATOM 0 H ARG A 13 4.520 -5.687 -0.995 1.00 0.00 H new ATOM 0 HA ARG A 13 1.864 -6.299 -1.400 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.506 -8.012 -0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.849 -7.373 0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.736 -8.114 1.490 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.105 -8.437 -0.113 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.452 -9.901 1.153 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.808 -10.505 1.104 1.00 0.00 H new ATOM 0 HE ARG A 13 2.458 -9.868 -1.563 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.846 -12.002 0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.338 -13.220 -0.284 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.065 -11.442 -3.051 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.898 -12.903 -2.511 1.00 0.00 H new ATOM 169 N TRP A 14 2.235 -4.770 1.424 1.00 0.00 N ATOM 170 CA TRP A 14 1.499 -4.177 2.532 1.00 0.00 C ATOM 171 C TRP A 14 0.363 -3.314 2.008 1.00 0.00 C ATOM 172 O TRP A 14 -0.787 -3.560 2.287 1.00 0.00 O ATOM 173 CB TRP A 14 2.431 -3.355 3.436 1.00 0.00 C ATOM 174 CG TRP A 14 2.029 -3.345 4.885 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.627 -4.050 5.879 1.00 0.00 C ATOM 176 CD2 TRP A 14 0.952 -2.623 5.507 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.000 -3.817 7.075 1.00 0.00 N ATOM 178 CE2 TRP A 14 0.966 -2.952 6.876 1.00 0.00 C ATOM 179 CE3 TRP A 14 -0.017 -1.742 5.048 1.00 0.00 C ATOM 180 CZ2 TRP A 14 0.048 -2.428 7.776 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -0.926 -1.223 5.943 1.00 0.00 C ATOM 182 CH2 TRP A 14 -0.887 -1.569 7.291 1.00 0.00 C ATOM 0 H TRP A 14 3.226 -4.531 1.399 1.00 0.00 H new ATOM 0 HA TRP A 14 1.077 -4.983 3.132 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.443 -3.752 3.353 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.461 -2.328 3.071 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.477 -4.703 5.746 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.265 -4.226 7.971 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.058 -1.467 4.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.076 -2.693 8.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.682 -0.536 5.593 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.616 -1.145 7.966 1.00 0.00 H new ATOM 193 N CYS A 15 0.689 -2.375 1.197 1.00 0.00 N ATOM 194 CA CYS A 15 -0.270 -1.475 0.659 1.00 0.00 C ATOM 195 C CYS A 15 -1.003 -2.054 -0.539 1.00 0.00 C ATOM 196 O CYS A 15 -2.095 -1.610 -0.880 1.00 0.00 O ATOM 197 CB CYS A 15 0.418 -0.198 0.335 1.00 0.00 C ATOM 198 SG CYS A 15 0.970 0.692 1.825 1.00 0.00 S ATOM 0 H CYS A 15 1.644 -2.205 0.882 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.046 -1.291 1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.279 -0.404 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.256 0.440 -0.237 1.00 0.00 H new ATOM 203 N ARG A 16 -0.409 -3.039 -1.172 1.00 0.00 N ATOM 204 CA ARG A 16 -1.059 -3.746 -2.261 1.00 0.00 C ATOM 205 C ARG A 16 -2.258 -4.528 -1.711 1.00 0.00 C ATOM 206 O ARG A 16 -3.273 -4.704 -2.387 1.00 0.00 O ATOM 207 CB ARG A 16 -0.077 -4.712 -2.947 1.00 0.00 C ATOM 208 CG ARG A 16 -0.651 -5.433 -4.158 1.00 0.00 C ATOM 209 CD ARG A 16 0.307 -6.478 -4.714 1.00 0.00 C ATOM 210 NE ARG A 16 1.583 -5.920 -5.199 1.00 0.00 N ATOM 211 CZ ARG A 16 2.367 -6.496 -6.127 1.00 0.00 C ATOM 212 NH1 ARG A 16 1.988 -7.629 -6.715 1.00 0.00 N ATOM 213 NH2 ARG A 16 3.525 -5.927 -6.469 1.00 0.00 N ATOM 0 H ARG A 16 0.529 -3.374 -0.953 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.398 -3.020 -3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.807 -4.154 -3.256 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.253 -5.454 -2.220 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.589 -5.914 -3.881 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.883 -4.705 -4.936 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.515 -7.215 -3.938 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.182 -7.006 -5.533 1.00 0.00 H new ATOM 0 HE ARG A 16 1.893 -5.033 -4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.100 -8.063 -6.462 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.585 -8.063 -7.419 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.815 -5.055 -6.026 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.120 -6.364 -7.173 1.00 0.00 H new ATOM 227 N ASP A 17 -2.135 -4.973 -0.475 1.00 0.00 N ATOM 228 CA ASP A 17 -3.179 -5.762 0.153 1.00 0.00 C ATOM 229 C ASP A 17 -4.047 -4.900 1.059 1.00 0.00 C ATOM 230 O ASP A 17 -5.255 -4.818 0.890 1.00 0.00 O ATOM 231 CB ASP A 17 -2.552 -6.853 1.018 1.00 0.00 C ATOM 232 CG ASP A 17 -3.553 -7.912 1.435 1.00 0.00 C ATOM 233 OD1 ASP A 17 -3.579 -8.991 0.797 1.00 0.00 O ATOM 234 OD2 ASP A 17 -4.342 -7.684 2.393 1.00 0.00 O ATOM 0 H ASP A 17 -1.321 -4.801 0.115 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.789 -6.193 -0.641 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.737 -7.324 0.468 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.115 -6.400 1.908 1.00 0.00 H new ATOM 239 N HIS A 18 -3.403 -4.193 1.958 1.00 0.00 N ATOM 240 CA HIS A 18 -4.061 -3.474 3.055 1.00 0.00 C ATOM 241 C HIS A 18 -4.274 -2.001 2.674 1.00 0.00 C ATOM 242 O HIS A 18 -4.266 -1.107 3.543 1.00 0.00 O ATOM 243 CB HIS A 18 -3.168 -3.532 4.324 1.00 0.00 C ATOM 244 CG HIS A 18 -2.599 -4.889 4.714 1.00 0.00 C ATOM 245 ND1 HIS A 18 -3.069 -6.111 4.273 1.00 0.00 N ATOM 246 CD2 HIS A 18 -1.542 -5.175 5.509 1.00 0.00 C ATOM 247 CE1 HIS A 18 -2.311 -7.067 4.799 1.00 0.00 C ATOM 248 NE2 HIS A 18 -1.361 -6.554 5.563 1.00 0.00 N ATOM 0 H HIS A 18 -2.388 -4.091 1.959 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.025 -3.944 3.249 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.334 -2.845 4.182 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.751 -3.156 5.165 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -3.863 -6.255 3.649 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.933 -4.446 6.022 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.452 -8.124 4.626 1.00 0.00 H new ATOM 256 N ALA A 19 -4.479 -1.771 1.388 1.00 0.00 N ATOM 257 CA ALA A 19 -4.673 -0.440 0.794 1.00 0.00 C ATOM 258 C ALA A 19 -5.678 0.414 1.549 1.00 0.00 C ATOM 259 O ALA A 19 -6.810 0.000 1.782 1.00 0.00 O ATOM 260 CB ALA A 19 -5.130 -0.578 -0.630 1.00 0.00 C ATOM 0 H ALA A 19 -4.518 -2.522 0.699 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.708 0.064 0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.272 0.412 -1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.378 -1.121 -1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.072 -1.125 -0.658 1.00 0.00 H new ATOM 266 N ARG A 20 -5.258 1.600 1.931 1.00 0.00 N ATOM 267 CA ARG A 20 -6.121 2.513 2.667 1.00 0.00 C ATOM 268 C ARG A 20 -6.623 3.652 1.781 1.00 0.00 C ATOM 269 O ARG A 20 -7.789 4.034 1.860 1.00 0.00 O ATOM 270 CB ARG A 20 -5.417 3.064 3.916 1.00 0.00 C ATOM 271 CG ARG A 20 -5.046 2.019 4.991 1.00 0.00 C ATOM 272 CD ARG A 20 -6.275 1.340 5.624 1.00 0.00 C ATOM 273 NE ARG A 20 -6.987 0.464 4.685 1.00 0.00 N ATOM 274 CZ ARG A 20 -8.278 0.127 4.759 1.00 0.00 C ATOM 275 NH1 ARG A 20 -9.004 0.465 5.812 1.00 0.00 N ATOM 276 NH2 ARG A 20 -8.824 -0.579 3.783 1.00 0.00 N ATOM 0 H ARG A 20 -4.322 1.960 1.746 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.989 1.940 2.994 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.506 3.574 3.602 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.062 3.815 4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.408 1.257 4.543 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.463 2.504 5.774 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.957 0.757 6.488 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.959 2.106 5.990 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.449 0.079 3.908 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.579 0.988 6.578 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.989 0.203 5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.260 -0.862 2.981 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.809 -0.840 3.832 1.00 0.00 H new ATOM 290 N CYS A 21 -5.743 4.201 0.963 1.00 0.00 N ATOM 291 CA CYS A 21 -6.120 5.281 0.041 1.00 0.00 C ATOM 292 C CYS A 21 -5.608 4.950 -1.359 1.00 0.00 C ATOM 293 O CYS A 21 -6.231 5.281 -2.366 1.00 0.00 O ATOM 294 CB CYS A 21 -5.519 6.614 0.500 1.00 0.00 C ATOM 295 SG CYS A 21 -5.813 7.026 2.254 1.00 0.00 S ATOM 0 H CYS A 21 -4.763 3.924 0.911 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.206 5.372 0.030 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.444 6.591 0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.928 7.413 -0.119 1.00 0.00 H new ATOM 300 N CYS A 22 -4.462 4.319 -1.392 1.00 0.00 N ATOM 301 CA CYS A 22 -3.805 3.857 -2.587 1.00 0.00 C ATOM 302 C CYS A 22 -3.866 2.337 -2.614 1.00 0.00 C ATOM 303 O CYS A 22 -3.153 1.664 -1.870 1.00 0.00 O ATOM 304 CB CYS A 22 -2.343 4.364 -2.571 1.00 0.00 C ATOM 305 SG CYS A 22 -1.190 3.570 -3.738 1.00 0.00 S ATOM 0 H CYS A 22 -3.937 4.103 -0.545 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.294 4.239 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.352 5.435 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.949 4.236 -1.563 1.00 0.00 H new