USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 142 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 1 CYS N :NH3+ 130:sc= 0.0384 (180deg=0) USER MOD Single : A 1 CYS SG : rot -60:sc= -0.927 USER MOD Single : A 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 77:sc= 0.538 USER MOD Single : A 14 ASN : amide:sc= -0.773 K(o=-0.77,f=-2.1) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 CYS SG : rot -160:sc= -3.74! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 12.655 -5.802 3.195 1.00 0.00 N ATOM 2 CA CYS A 1 13.855 -5.125 2.626 1.00 0.00 C ATOM 3 C CYS A 1 14.054 -5.581 1.185 1.00 0.00 C ATOM 4 O CYS A 1 13.795 -6.737 0.847 1.00 0.00 O ATOM 5 CB CYS A 1 15.086 -5.481 3.463 1.00 0.00 C ATOM 6 SG CYS A 1 16.560 -4.771 2.694 1.00 0.00 S ATOM 0 H1 CYS A 1 12.898 -6.226 4.113 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.893 -5.106 3.326 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.335 -6.547 2.544 1.00 0.00 H new ATOM 0 HA CYS A 1 13.713 -4.044 2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 1 14.972 -5.100 4.478 1.00 0.00 H new ATOM 0 HB3 CYS A 1 15.187 -6.564 3.539 1.00 0.00 H new ATOM 0 HG CYS A 1 16.699 -5.253 1.495 1.00 0.00 H new ATOM 13 N CYS A 2 14.515 -4.666 0.337 1.00 0.00 N ATOM 14 CA CYS A 2 14.745 -4.988 -1.068 1.00 0.00 C ATOM 15 C CYS A 2 16.159 -5.522 -1.266 1.00 0.00 C ATOM 16 O CYS A 2 16.360 -6.722 -1.458 1.00 0.00 O ATOM 17 CB CYS A 2 14.544 -3.738 -1.926 1.00 0.00 C ATOM 18 SG CYS A 2 12.863 -3.106 -1.690 1.00 0.00 S ATOM 0 H CYS A 2 14.735 -3.704 0.595 1.00 0.00 H new ATOM 0 HA CYS A 2 14.033 -5.755 -1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 2 15.272 -2.975 -1.652 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.711 -3.975 -2.977 1.00 0.00 H new ATOM 0 HG CYS A 2 12.693 -2.042 -2.418 1.00 0.00 H new ATOM 23 N ILE A 3 17.134 -4.621 -1.211 1.00 0.00 N ATOM 24 CA ILE A 3 18.530 -5.007 -1.377 1.00 0.00 C ATOM 25 C ILE A 3 19.011 -5.786 -0.162 1.00 0.00 C ATOM 26 O ILE A 3 20.143 -6.267 -0.125 1.00 0.00 O ATOM 27 CB ILE A 3 19.397 -3.764 -1.572 1.00 0.00 C ATOM 28 CG1 ILE A 3 19.318 -3.331 -3.035 1.00 0.00 C ATOM 29 CG2 ILE A 3 20.847 -4.082 -1.207 1.00 0.00 C ATOM 30 CD1 ILE A 3 18.743 -1.915 -3.120 1.00 0.00 C ATOM 0 H ILE A 3 16.985 -3.624 -1.054 1.00 0.00 H new ATOM 0 HA ILE A 3 18.613 -5.643 -2.258 1.00 0.00 H new ATOM 0 HB ILE A 3 19.038 -2.961 -0.928 1.00 0.00 H new ATOM 0 HG12 ILE A 3 20.309 -3.360 -3.487 1.00 0.00 H new ATOM 0 HG13 ILE A 3 18.691 -4.024 -3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 3 21.461 -3.193 -1.348 1.00 0.00 H new ATOM 0 HG22 ILE A 3 20.899 -4.398 -0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 3 21.216 -4.883 -1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 3 18.687 -1.607 -4.164 1.00 0.00 H new ATOM 0 HD12 ILE A 3 17.744 -1.901 -2.684 1.00 0.00 H new ATOM 0 HD13 ILE A 3 19.388 -1.227 -2.573 1.00 0.00 H new ATOM 54 N GLY A 5 20.539 -5.388 2.279 1.00 0.00 N ATOM 55 CA GLY A 5 21.973 -5.214 2.489 1.00 0.00 C ATOM 56 C GLY A 5 22.312 -3.758 2.801 1.00 0.00 C ATOM 57 O GLY A 5 23.399 -3.457 3.294 1.00 0.00 O ATOM 0 HA2 GLY A 5 22.303 -5.851 3.310 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.515 -5.534 1.599 1.00 0.00 H new ATOM 61 N GLU A 6 21.375 -2.860 2.511 1.00 0.00 N ATOM 62 CA GLU A 6 21.586 -1.439 2.762 1.00 0.00 C ATOM 63 C GLU A 6 21.033 -1.056 4.127 1.00 0.00 C ATOM 64 O GLU A 6 21.782 -0.696 5.036 1.00 0.00 O ATOM 65 CB GLU A 6 20.906 -0.590 1.678 1.00 0.00 C ATOM 66 CG GLU A 6 20.178 -1.492 0.678 1.00 0.00 C ATOM 67 CD GLU A 6 18.916 -2.065 1.316 1.00 0.00 C ATOM 68 OE1 GLU A 6 18.289 -1.349 2.078 1.00 0.00 O ATOM 69 OE2 GLU A 6 18.600 -3.209 1.039 1.00 0.00 O1- ATOM 0 H GLU A 6 20.468 -3.089 2.105 1.00 0.00 H new ATOM 0 HA GLU A 6 22.659 -1.247 2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.199 0.101 2.137 1.00 0.00 H new ATOM 0 HB3 GLU A 6 21.650 0.014 1.159 1.00 0.00 H new ATOM 0 HG2 GLU A 6 19.918 -0.924 -0.215 1.00 0.00 H new ATOM 0 HG3 GLU A 6 20.835 -2.302 0.361 1.00 0.00 H new ATOM 76 N SER A 7 19.720 -1.140 4.257 1.00 0.00 N ATOM 77 CA SER A 7 19.061 -0.806 5.514 1.00 0.00 C ATOM 78 C SER A 7 17.607 -0.404 5.273 1.00 0.00 C ATOM 79 O SER A 7 16.682 -1.076 5.728 1.00 0.00 O ATOM 80 CB SER A 7 19.803 0.342 6.200 1.00 0.00 C ATOM 81 OG SER A 7 20.551 -0.172 7.294 1.00 0.00 O ATOM 0 H SER A 7 19.089 -1.435 3.512 1.00 0.00 H new ATOM 0 HA SER A 7 19.077 -1.687 6.156 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.467 0.837 5.491 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.093 1.092 6.550 1.00 0.00 H new ATOM 0 HG SER A 7 21.361 -0.610 6.959 1.00 0.00 H new ATOM 87 N PRO A 8 17.399 0.676 4.571 1.00 0.00 N ATOM 88 CA PRO A 8 16.033 1.191 4.258 1.00 0.00 C ATOM 89 C PRO A 8 15.268 0.259 3.322 1.00 0.00 C ATOM 90 O PRO A 8 14.046 0.347 3.204 1.00 0.00 O ATOM 91 CB PRO A 8 16.292 2.545 3.592 1.00 0.00 C ATOM 92 CG PRO A 8 17.689 2.475 3.073 1.00 0.00 C ATOM 93 CD PRO A 8 18.451 1.528 3.998 1.00 0.00 C ATOM 0 HA PRO A 8 15.412 1.267 5.151 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.582 2.727 2.785 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.179 3.361 4.306 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.703 2.109 2.047 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.149 3.463 3.065 1.00 0.00 H new ATOM 0 HD2 PRO A 8 19.188 0.940 3.450 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.990 2.073 4.773 1.00 0.00 H new ATOM 101 N GLY A 9 15.998 -0.628 2.657 1.00 0.00 N ATOM 102 CA GLY A 9 15.380 -1.569 1.729 1.00 0.00 C ATOM 103 C GLY A 9 14.921 -0.858 0.461 1.00 0.00 C ATOM 104 O GLY A 9 15.694 -0.135 -0.169 1.00 0.00 O ATOM 0 H GLY A 9 17.011 -0.716 2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.091 -2.355 1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.529 -2.053 2.208 1.00 0.00 H new ATOM 117 N ALA A 11 13.933 1.766 -0.525 1.00 0.00 N ATOM 118 CA ALA A 11 14.642 3.016 -0.756 1.00 0.00 C ATOM 119 C ALA A 11 14.671 3.343 -2.243 1.00 0.00 C ATOM 120 O ALA A 11 15.733 3.350 -2.866 1.00 0.00 O ATOM 121 CB ALA A 11 16.074 2.908 -0.228 1.00 0.00 C ATOM 0 HA ALA A 11 14.120 3.814 -0.228 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.599 3.847 -0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.053 2.700 0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.592 2.100 -0.745 1.00 0.00 H new ATOM 127 N PRO A 12 13.530 3.614 -2.817 1.00 0.00 N ATOM 128 CA PRO A 12 13.426 3.952 -4.263 1.00 0.00 C ATOM 129 C PRO A 12 14.271 5.172 -4.599 1.00 0.00 C ATOM 130 O PRO A 12 14.258 6.166 -3.872 1.00 0.00 O ATOM 131 CB PRO A 12 11.932 4.228 -4.480 1.00 0.00 C ATOM 132 CG PRO A 12 11.354 4.437 -3.118 1.00 0.00 C ATOM 133 CD PRO A 12 12.224 3.635 -2.153 1.00 0.00 C ATOM 0 HA PRO A 12 13.794 3.154 -4.907 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.784 5.107 -5.107 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.449 3.392 -4.985 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.354 5.495 -2.854 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.318 4.099 -3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.279 4.108 -1.172 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.834 2.629 -2.000 1.00 0.00 H new ATOM 153 N ASN A 14 16.595 6.003 -3.791 1.00 0.00 N ATOM 154 CA ASN A 14 17.180 6.449 -2.535 1.00 0.00 C ATOM 155 C ASN A 14 18.433 5.644 -2.209 1.00 0.00 C ATOM 156 O ASN A 14 19.065 5.855 -1.174 1.00 0.00 O ATOM 157 CB ASN A 14 16.160 6.285 -1.407 1.00 0.00 C ATOM 158 CG ASN A 14 16.753 6.784 -0.093 1.00 0.00 C ATOM 159 OD1 ASN A 14 17.566 7.707 -0.091 1.00 0.00 O ATOM 160 ND2 ASN A 14 16.394 6.225 1.029 1.00 0.00 N ATOM 0 HA ASN A 14 17.455 7.499 -2.634 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.253 6.842 -1.641 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.875 5.237 -1.313 1.00 0.00 H new ATOM 0 HD21 ASN A 14 16.788 6.553 1.911 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.720 5.460 1.025 1.00 0.00 H new ATOM 167 N ASP A 15 18.782 4.716 -3.093 1.00 0.00 N ATOM 168 CA ASP A 15 19.956 3.880 -2.882 1.00 0.00 C ATOM 169 C ASP A 15 20.495 3.368 -4.213 1.00 0.00 C ATOM 170 O ASP A 15 21.389 3.971 -4.809 1.00 0.00 O ATOM 171 CB ASP A 15 19.595 2.695 -1.985 1.00 0.00 C ATOM 172 CG ASP A 15 20.813 1.801 -1.782 1.00 0.00 C ATOM 173 OD1 ASP A 15 21.694 2.194 -1.035 1.00 0.00 O ATOM 174 OD2 ASP A 15 20.847 0.736 -2.375 1.00 0.00 O1- ATOM 0 H ASP A 15 18.273 4.525 -3.956 1.00 0.00 H new ATOM 0 HA ASP A 15 20.727 4.481 -2.399 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.234 3.055 -1.022 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.785 2.122 -2.435 1.00 0.00 H new ATOM 179 N TYR A 16 19.947 2.248 -4.669 1.00 0.00 N ATOM 180 CA TYR A 16 20.379 1.651 -5.927 1.00 0.00 C ATOM 181 C TYR A 16 19.921 2.496 -7.112 1.00 0.00 C ATOM 182 O TYR A 16 18.754 2.875 -7.202 1.00 0.00 O ATOM 183 CB TYR A 16 19.801 0.241 -6.054 1.00 0.00 C ATOM 184 CG TYR A 16 20.351 -0.422 -7.294 1.00 0.00 C ATOM 185 CD1 TYR A 16 21.519 -1.188 -7.213 1.00 0.00 C ATOM 186 CD2 TYR A 16 19.697 -0.269 -8.521 1.00 0.00 C ATOM 187 CE1 TYR A 16 22.033 -1.803 -8.360 1.00 0.00 C ATOM 188 CE2 TYR A 16 20.211 -0.884 -9.670 1.00 0.00 C ATOM 189 CZ TYR A 16 21.378 -1.653 -9.588 1.00 0.00 C ATOM 190 OH TYR A 16 21.885 -2.259 -10.719 1.00 0.00 O ATOM 0 H TYR A 16 19.206 1.737 -4.189 1.00 0.00 H new ATOM 0 HA TYR A 16 21.468 1.605 -5.931 1.00 0.00 H new ATOM 0 HB2 TYR A 16 20.054 -0.347 -5.172 1.00 0.00 H new ATOM 0 HB3 TYR A 16 18.713 0.286 -6.106 1.00 0.00 H new ATOM 0 HD1 TYR A 16 22.024 -1.305 -6.265 1.00 0.00 H new ATOM 0 HD2 TYR A 16 18.796 0.323 -8.583 1.00 0.00 H new ATOM 0 HE1 TYR A 16 22.935 -2.393 -8.298 1.00 0.00 H new ATOM 0 HE2 TYR A 16 19.708 -0.765 -10.618 1.00 0.00 H new ATOM 0 HH TYR A 16 21.309 -2.055 -11.485 1.00 0.00 H new ATOM 200 N LYS A 17 20.847 2.774 -8.021 1.00 0.00 N ATOM 201 CA LYS A 17 20.533 3.564 -9.206 1.00 0.00 C ATOM 202 C LYS A 17 20.063 4.966 -8.822 1.00 0.00 C ATOM 203 O LYS A 17 19.232 5.559 -9.507 1.00 0.00 O ATOM 204 CB LYS A 17 19.445 2.861 -10.020 1.00 0.00 C ATOM 205 CG LYS A 17 20.076 2.203 -11.249 1.00 0.00 C ATOM 206 CD LYS A 17 19.031 1.346 -11.965 1.00 0.00 C ATOM 207 CE LYS A 17 17.958 2.249 -12.577 1.00 0.00 C ATOM 208 NZ LYS A 17 16.975 1.413 -13.323 1.00 0.00 N1+ ATOM 0 H LYS A 17 21.818 2.466 -7.962 1.00 0.00 H new ATOM 0 HA LYS A 17 21.439 3.658 -9.805 1.00 0.00 H new ATOM 0 HB2 LYS A 17 18.945 2.110 -9.408 1.00 0.00 H new ATOM 0 HB3 LYS A 17 18.685 3.579 -10.328 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.461 2.966 -11.926 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.923 1.586 -10.949 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.507 0.750 -12.744 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.576 0.648 -11.263 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.452 2.813 -11.794 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.417 2.975 -13.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 16.245 2.025 -13.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.464 0.893 -14.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.529 0.737 -12.671 1.00 0.00 H new ATOM 222 N CYS A 18 20.610 5.493 -7.729 1.00 0.00 N ATOM 223 CA CYS A 18 20.247 6.832 -7.275 1.00 0.00 C ATOM 224 C CYS A 18 21.490 7.610 -6.850 1.00 0.00 C ATOM 225 O CYS A 18 21.463 8.838 -6.758 1.00 0.00 O ATOM 226 CB CYS A 18 19.275 6.750 -6.095 1.00 0.00 C ATOM 227 SG CYS A 18 18.416 5.160 -6.119 1.00 0.00 S ATOM 0 H CYS A 18 21.300 5.018 -7.146 1.00 0.00 H new ATOM 0 HA CYS A 18 19.766 7.350 -8.105 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.817 6.867 -5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.553 7.565 -6.149 1.00 0.00 H new ATOM 0 HG CYS A 18 17.326 5.245 -5.415 1.00 0.00 H new ATOM 244 N LYS A 20 22.625 7.490 -4.059 1.00 0.00 N ATOM 245 CA LYS A 20 22.445 7.699 -2.628 1.00 0.00 C ATOM 246 C LYS A 20 22.690 6.405 -1.860 1.00 0.00 C ATOM 247 O LYS A 20 22.688 6.392 -0.628 1.00 0.00 O ATOM 248 CB LYS A 20 21.029 8.207 -2.352 1.00 0.00 C ATOM 249 CG LYS A 20 20.869 9.607 -2.948 1.00 0.00 C ATOM 250 CD LYS A 20 19.444 10.109 -2.707 1.00 0.00 C ATOM 251 CE LYS A 20 19.294 11.513 -3.295 1.00 0.00 C ATOM 252 NZ LYS A 20 17.903 12.000 -3.078 1.00 0.00 N1+ ATOM 0 HA LYS A 20 23.168 8.443 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.295 7.528 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.842 8.233 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 20 21.587 10.290 -2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.081 9.584 -4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.725 9.431 -3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 20 19.228 10.125 -1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.005 12.193 -2.826 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.523 11.498 -4.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.803 12.955 -3.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.233 11.356 -3.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 17.701 12.029 -2.058 1.00 0.00 H new ATOM 266 N GLY A 21 22.898 5.318 -2.593 1.00 0.00 N ATOM 267 CA GLY A 21 23.141 4.024 -1.970 1.00 0.00 C ATOM 268 C GLY A 21 24.636 3.733 -1.886 1.00 0.00 C ATOM 269 O GLY A 21 25.328 3.687 -2.903 1.00 0.00 O ATOM 0 H GLY A 21 22.903 5.307 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.707 4.010 -0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.646 3.241 -2.544 1.00 0.00 H new ATOM 273 N ARG A 22 25.125 3.535 -0.667 1.00 0.00 N ATOM 274 CA ARG A 22 26.541 3.248 -0.461 1.00 0.00 C ATOM 275 C ARG A 22 26.767 1.745 -0.337 1.00 0.00 C ATOM 276 O ARG A 22 27.896 1.290 -0.145 1.00 0.00 O ATOM 277 CB ARG A 22 27.038 3.947 0.806 1.00 0.00 C ATOM 278 CG ARG A 22 26.947 5.465 0.621 1.00 0.00 C ATOM 279 CD ARG A 22 27.436 6.163 1.889 1.00 0.00 C ATOM 280 NE ARG A 22 26.514 5.912 2.992 1.00 0.00 N ATOM 281 CZ ARG A 22 26.760 6.375 4.212 1.00 0.00 C ATOM 282 NH1 ARG A 22 27.841 7.070 4.442 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 25.920 6.136 5.182 1.00 0.00 N ATOM 0 H ARG A 22 24.568 3.567 0.187 1.00 0.00 H new ATOM 0 HA ARG A 22 27.098 3.620 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 22 26.440 3.638 1.663 1.00 0.00 H new ATOM 0 HB3 ARG A 22 28.068 3.656 1.014 1.00 0.00 H new ATOM 0 HG2 ARG A 22 27.550 5.775 -0.233 1.00 0.00 H new ATOM 0 HG3 ARG A 22 25.918 5.755 0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 22 28.432 5.804 2.149 1.00 0.00 H new ATOM 0 HD3 ARG A 22 27.520 7.235 1.713 1.00 0.00 H new ATOM 0 HE ARG A 22 25.666 5.371 2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 22 28.497 7.258 3.684 1.00 0.00 H new ATOM 0 HH12 ARG A 22 28.029 7.425 5.379 1.00 0.00 H new ATOM 0 HH21 ARG A 22 25.075 5.594 5.003 1.00 0.00 H new ATOM 0 HH22 ARG A 22 26.109 6.491 6.119 1.00 0.00 H new ATOM 297 N GLY A 23 25.686 0.979 -0.446 1.00 0.00 N ATOM 298 CA GLY A 23 25.777 -0.474 -0.343 1.00 0.00 C ATOM 299 C GLY A 23 26.771 -1.034 -1.354 1.00 0.00 C ATOM 300 O GLY A 23 27.715 -0.353 -1.756 1.00 0.00 O ATOM 0 H GLY A 23 24.744 1.336 -0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.084 -0.752 0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.795 -0.916 -0.511 1.00 0.00 H new ATOM 304 N PRO A 24 26.575 -2.258 -1.762 1.00 0.00 N ATOM 305 CA PRO A 24 27.469 -2.936 -2.746 1.00 0.00 C ATOM 306 C PRO A 24 27.646 -2.117 -4.023 1.00 0.00 C ATOM 307 O PRO A 24 28.740 -2.054 -4.584 1.00 0.00 O ATOM 308 CB PRO A 24 26.753 -4.258 -3.044 1.00 0.00 C ATOM 309 CG PRO A 24 25.866 -4.504 -1.870 1.00 0.00 C ATOM 310 CD PRO A 24 25.477 -3.131 -1.324 1.00 0.00 C ATOM 0 HA PRO A 24 28.476 -3.072 -2.353 1.00 0.00 H new ATOM 0 HB2 PRO A 24 26.175 -4.192 -3.966 1.00 0.00 H new ATOM 0 HB3 PRO A 24 27.468 -5.071 -3.173 1.00 0.00 H new ATOM 0 HG2 PRO A 24 24.982 -5.069 -2.164 1.00 0.00 H new ATOM 0 HG3 PRO A 24 26.382 -5.091 -1.110 1.00 0.00 H new ATOM 0 HD2 PRO A 24 24.518 -2.799 -1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 24 25.384 -3.144 -0.238 1.00 0.00 H new ATOM 318 N GLY A 25 26.563 -1.494 -4.477 1.00 0.00 N ATOM 319 CA GLY A 25 26.614 -0.683 -5.688 1.00 0.00 C ATOM 320 C GLY A 25 25.236 -0.122 -6.026 1.00 0.00 C ATOM 321 O GLY A 25 24.314 -0.181 -5.214 1.00 0.00 O ATOM 0 H GLY A 25 25.647 -1.534 -4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.321 0.135 -5.553 1.00 0.00 H new ATOM 0 HA3 GLY A 25 26.979 -1.286 -6.519 1.00 0.00 H new ATOM 325 N GLY A 26 25.105 0.420 -7.233 1.00 0.00 N ATOM 326 CA GLY A 26 23.834 0.986 -7.670 1.00 0.00 C ATOM 327 C GLY A 26 23.831 2.504 -7.529 1.00 0.00 C ATOM 328 O GLY A 26 23.693 3.035 -6.427 1.00 0.00 O ATOM 0 H GLY A 26 25.856 0.479 -7.920 1.00 0.00 H new ATOM 0 HA2 GLY A 26 23.650 0.714 -8.709 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.022 0.561 -7.080 1.00 0.00 H new ATOM 332 N CYS A 27 23.982 3.198 -8.652 1.00 0.00 N ATOM 333 CA CYS A 27 23.992 4.655 -8.642 1.00 0.00 C ATOM 334 C CYS A 27 23.138 5.207 -9.779 1.00 0.00 C ATOM 335 O CYS A 27 23.235 4.754 -10.919 1.00 0.00 O ATOM 336 CB CYS A 27 25.426 5.171 -8.775 1.00 0.00 C ATOM 337 SG CYS A 27 25.502 6.893 -8.222 1.00 0.00 S ATOM 0 H CYS A 27 24.098 2.778 -9.574 1.00 0.00 H new ATOM 0 HA CYS A 27 23.574 4.995 -7.695 1.00 0.00 H new ATOM 0 HB2 CYS A 27 26.101 4.557 -8.180 1.00 0.00 H new ATOM 0 HB3 CYS A 27 25.756 5.096 -9.811 1.00 0.00 H new ATOM 0 HG CYS A 27 26.721 7.331 -8.333 1.00 0.00 H new