USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 GLY N :NH3+ 171:sc= 0 (180deg=-0.0743) USER MOD Single : A 5 LYS NZ :NH3+ -120:sc= 2.29 (180deg=-1.25) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.965 F(o=-1.6,f=-0.97) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.389 -4.646 -0.163 1.00 0.00 N ATOM 2 CA GLY A 1 9.978 -3.506 -0.962 1.00 0.00 C ATOM 3 C GLY A 1 8.512 -3.181 -0.773 1.00 0.00 C ATOM 4 O GLY A 1 7.805 -2.875 -1.731 1.00 0.00 O ATOM 0 H1 GLY A 1 11.352 -4.930 -0.433 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.374 -4.388 0.844 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.736 -5.438 -0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.580 -2.638 -0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.171 -3.713 -2.015 1.00 0.00 H new ATOM 8 N CYS A 2 8.055 -3.255 0.467 1.00 0.00 N ATOM 9 CA CYS A 2 6.665 -2.970 0.785 1.00 0.00 C ATOM 10 C CYS A 2 6.399 -1.467 0.788 1.00 0.00 C ATOM 11 O CYS A 2 5.339 -1.017 0.362 1.00 0.00 O ATOM 12 CB CYS A 2 6.288 -3.593 2.131 1.00 0.00 C ATOM 13 SG CYS A 2 7.539 -3.367 3.437 1.00 0.00 S ATOM 0 H CYS A 2 8.628 -3.511 1.271 1.00 0.00 H new ATOM 0 HA CYS A 2 6.040 -3.416 0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.346 -3.160 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.116 -4.660 1.989 1.00 0.00 H new ATOM 18 N ALA A 3 7.366 -0.692 1.265 1.00 0.00 N ATOM 19 CA ALA A 3 7.229 0.758 1.312 1.00 0.00 C ATOM 20 C ALA A 3 7.141 1.338 -0.097 1.00 0.00 C ATOM 21 O ALA A 3 7.912 0.960 -0.977 1.00 0.00 O ATOM 22 CB ALA A 3 8.393 1.376 2.070 1.00 0.00 C ATOM 0 H ALA A 3 8.253 -1.044 1.625 1.00 0.00 H new ATOM 0 HA ALA A 3 6.305 0.998 1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.276 2.459 2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.411 0.988 3.089 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.328 1.124 1.569 1.00 0.00 H new ATOM 28 N GLY A 4 6.194 2.242 -0.307 1.00 0.00 N ATOM 29 CA GLY A 4 6.024 2.844 -1.619 1.00 0.00 C ATOM 30 C GLY A 4 4.966 2.137 -2.444 1.00 0.00 C ATOM 31 O GLY A 4 4.471 2.683 -3.430 1.00 0.00 O ATOM 0 H GLY A 4 5.541 2.570 0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.750 3.893 -1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.974 2.820 -2.153 1.00 0.00 H new ATOM 35 N LYS A 5 4.629 0.915 -2.040 1.00 0.00 N ATOM 36 CA LYS A 5 3.633 0.106 -2.733 1.00 0.00 C ATOM 37 C LYS A 5 2.308 0.835 -2.855 1.00 0.00 C ATOM 38 O LYS A 5 1.896 1.532 -1.947 1.00 0.00 O ATOM 39 CB LYS A 5 3.373 -1.179 -1.969 1.00 0.00 C ATOM 40 CG LYS A 5 3.327 -2.401 -2.849 1.00 0.00 C ATOM 41 CD LYS A 5 2.559 -3.537 -2.191 1.00 0.00 C ATOM 42 CE LYS A 5 1.143 -3.107 -1.835 1.00 0.00 C ATOM 43 NZ LYS A 5 0.297 -4.252 -1.411 1.00 0.00 N ATOM 0 H LYS A 5 5.038 0.459 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 5 4.033 -0.102 -3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.152 -1.310 -1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.427 -1.090 -1.434 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.859 -2.148 -3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.343 -2.728 -3.071 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.524 -4.394 -2.864 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.082 -3.860 -1.291 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.180 -2.369 -1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.686 -2.620 -2.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.519 -4.337 -2.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.856 -5.128 -1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.040 -4.094 -0.440 1.00 0.00 H new ATOM 57 N SER A 6 1.627 0.631 -3.959 1.00 0.00 N ATOM 58 CA SER A 6 0.328 1.242 -4.168 1.00 0.00 C ATOM 59 C SER A 6 -0.745 0.419 -3.459 1.00 0.00 C ATOM 60 O SER A 6 -0.614 -0.799 -3.342 1.00 0.00 O ATOM 61 CB SER A 6 0.040 1.335 -5.660 1.00 0.00 C ATOM 62 OG SER A 6 1.147 1.894 -6.348 1.00 0.00 O ATOM 0 H SER A 6 1.949 0.046 -4.730 1.00 0.00 H new ATOM 0 HA SER A 6 0.324 2.249 -3.752 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.178 0.343 -6.056 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.846 1.947 -5.827 1.00 0.00 H new ATOM 0 HG SER A 6 0.945 1.945 -7.306 1.00 0.00 H new ATOM 68 N CYS A 7 -1.789 1.078 -2.974 1.00 0.00 N ATOM 69 CA CYS A 7 -2.860 0.396 -2.269 1.00 0.00 C ATOM 70 C CYS A 7 -4.084 1.298 -2.143 1.00 0.00 C ATOM 71 O CYS A 7 -4.229 2.274 -2.882 1.00 0.00 O ATOM 72 CB CYS A 7 -2.377 -0.038 -0.882 1.00 0.00 C ATOM 73 SG CYS A 7 -1.922 1.330 0.232 1.00 0.00 S ATOM 0 H CYS A 7 -1.915 2.087 -3.058 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.145 -0.487 -2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.161 -0.628 -0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.514 -0.693 -1.002 1.00 0.00 H new ATOM 78 N ASN A 8 -4.962 0.963 -1.206 1.00 0.00 N ATOM 79 CA ASN A 8 -6.179 1.724 -0.968 1.00 0.00 C ATOM 80 C ASN A 8 -6.756 1.424 0.406 1.00 0.00 C ATOM 81 O ASN A 8 -6.532 0.345 0.962 1.00 0.00 O ATOM 82 CB ASN A 8 -7.249 1.453 -2.037 1.00 0.00 C ATOM 83 CG ASN A 8 -7.304 0.013 -2.537 1.00 0.00 C ATOM 84 OD1 ASN A 8 -6.910 -0.940 -1.706 1.00 0.00 O flip ATOM 85 ND2 ASN A 8 -7.747 -0.241 -3.652 1.00 0.00 N flip ATOM 0 H ASN A 8 -4.850 0.157 -0.591 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.898 2.776 -1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.225 1.719 -1.630 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.068 2.111 -2.887 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.042 0.516 -4.268 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.820 -1.210 -3.963 1.00 0.00 H new ATOM 92 N ILE A 9 -7.500 2.398 0.924 1.00 0.00 N ATOM 93 CA ILE A 9 -8.153 2.321 2.235 1.00 0.00 C ATOM 94 C ILE A 9 -9.003 1.055 2.372 1.00 0.00 C ATOM 95 O ILE A 9 -9.215 0.556 3.474 1.00 0.00 O ATOM 96 CB ILE A 9 -9.049 3.560 2.466 1.00 0.00 C ATOM 97 CG1 ILE A 9 -8.230 4.843 2.298 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.694 3.520 3.847 1.00 0.00 C ATOM 99 CD1 ILE A 9 -9.046 6.111 2.443 1.00 0.00 C ATOM 0 H ILE A 9 -7.671 3.279 0.439 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.363 2.290 2.986 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.845 3.548 1.721 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.429 4.851 3.037 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.758 4.836 1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.318 4.403 3.983 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.308 2.624 3.936 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.917 3.504 4.611 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.398 6.978 2.311 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.831 6.127 1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.497 6.142 3.435 1.00 0.00 H new ATOM 111 N LEU A 10 -9.475 0.549 1.237 1.00 0.00 N ATOM 112 CA LEU A 10 -10.300 -0.659 1.188 1.00 0.00 C ATOM 113 C LEU A 10 -9.629 -1.835 1.902 1.00 0.00 C ATOM 114 O LEU A 10 -10.294 -2.782 2.315 1.00 0.00 O ATOM 115 CB LEU A 10 -10.562 -1.042 -0.268 1.00 0.00 C ATOM 116 CG LEU A 10 -11.183 0.054 -1.132 1.00 0.00 C ATOM 117 CD1 LEU A 10 -11.094 -0.324 -2.600 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.630 0.298 -0.729 1.00 0.00 C ATOM 0 H LEU A 10 -9.297 0.964 0.322 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.238 -0.440 1.699 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.619 -1.348 -0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.220 -1.911 -0.285 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.626 0.978 -0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.540 0.464 -3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.048 -0.450 -2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.630 -1.258 -2.768 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.055 1.082 -1.356 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.203 -0.620 -0.858 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.670 0.607 0.315 1.00 0.00 H new ATOM 130 N GLY A 11 -8.308 -1.769 2.032 1.00 0.00 N ATOM 131 CA GLY A 11 -7.566 -2.827 2.688 1.00 0.00 C ATOM 132 C GLY A 11 -7.360 -4.015 1.777 1.00 0.00 C ATOM 133 O GLY A 11 -6.958 -5.088 2.218 1.00 0.00 O ATOM 0 H GLY A 11 -7.736 -0.996 1.692 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.598 -2.445 3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.100 -3.144 3.584 1.00 0.00 H new ATOM 137 N SER A 12 -7.639 -3.812 0.498 1.00 0.00 N ATOM 138 CA SER A 12 -7.490 -4.857 -0.499 1.00 0.00 C ATOM 139 C SER A 12 -6.018 -5.122 -0.790 1.00 0.00 C ATOM 140 O SER A 12 -5.629 -6.245 -1.095 1.00 0.00 O ATOM 141 CB SER A 12 -8.212 -4.446 -1.780 1.00 0.00 C ATOM 142 OG SER A 12 -9.468 -3.861 -1.478 1.00 0.00 O ATOM 0 H SER A 12 -7.973 -2.923 0.125 1.00 0.00 H new ATOM 0 HA SER A 12 -7.930 -5.776 -0.112 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.599 -3.738 -2.338 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.355 -5.317 -2.419 1.00 0.00 H new ATOM 0 HG SER A 12 -9.917 -3.602 -2.310 1.00 0.00 H new ATOM 148 N ASP A 13 -5.204 -4.074 -0.694 1.00 0.00 N ATOM 149 CA ASP A 13 -3.774 -4.196 -0.957 1.00 0.00 C ATOM 150 C ASP A 13 -2.932 -3.678 0.209 1.00 0.00 C ATOM 151 O ASP A 13 -2.181 -2.723 0.051 1.00 0.00 O ATOM 152 CB ASP A 13 -3.391 -3.420 -2.221 1.00 0.00 C ATOM 153 CG ASP A 13 -2.630 -4.282 -3.206 1.00 0.00 C ATOM 154 OD1 ASP A 13 -3.244 -5.173 -3.814 1.00 0.00 O ATOM 155 OD2 ASP A 13 -1.404 -4.087 -3.343 1.00 0.00 O ATOM 0 H ASP A 13 -5.509 -3.135 -0.437 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.569 -5.258 -1.092 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.293 -3.035 -2.697 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.782 -2.558 -1.947 1.00 0.00 H new ATOM 160 N PRO A 14 -3.019 -4.290 1.399 1.00 0.00 N ATOM 161 CA PRO A 14 -2.231 -3.851 2.552 1.00 0.00 C ATOM 162 C PRO A 14 -0.755 -4.237 2.417 1.00 0.00 C ATOM 163 O PRO A 14 -0.248 -4.407 1.306 1.00 0.00 O ATOM 164 CB PRO A 14 -2.894 -4.577 3.721 1.00 0.00 C ATOM 165 CG PRO A 14 -3.449 -5.817 3.118 1.00 0.00 C ATOM 166 CD PRO A 14 -3.861 -5.456 1.718 1.00 0.00 C ATOM 0 HA PRO A 14 -2.222 -2.767 2.669 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.174 -4.805 4.507 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.678 -3.969 4.173 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.705 -6.613 3.111 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.301 -6.182 3.692 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.687 -6.278 1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.922 -5.212 1.663 1.00 0.00 H new ATOM 174 N CYS A 15 -0.066 -4.379 3.543 1.00 0.00 N ATOM 175 CA CYS A 15 1.343 -4.741 3.533 1.00 0.00 C ATOM 176 C CYS A 15 1.721 -5.484 4.806 1.00 0.00 C ATOM 177 O CYS A 15 1.076 -5.321 5.844 1.00 0.00 O ATOM 178 CB CYS A 15 2.216 -3.493 3.355 1.00 0.00 C ATOM 179 SG CYS A 15 2.407 -2.970 1.618 1.00 0.00 S ATOM 0 H CYS A 15 -0.462 -4.249 4.474 1.00 0.00 H new ATOM 0 HA CYS A 15 1.518 -5.408 2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.781 -2.673 3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.202 -3.688 3.777 1.00 0.00 H new ATOM 184 N ASP A 16 2.744 -6.319 4.690 1.00 0.00 N ATOM 185 CA ASP A 16 3.238 -7.142 5.790 1.00 0.00 C ATOM 186 C ASP A 16 3.716 -6.289 6.960 1.00 0.00 C ATOM 187 O ASP A 16 3.899 -5.075 6.825 1.00 0.00 O ATOM 188 CB ASP A 16 4.392 -8.028 5.308 1.00 0.00 C ATOM 189 CG ASP A 16 4.083 -8.741 4.006 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.913 -8.048 2.974 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.008 -9.986 4.014 1.00 0.00 O ATOM 0 H ASP A 16 3.262 -6.447 3.820 1.00 0.00 H new ATOM 0 HA ASP A 16 2.410 -7.762 6.132 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.284 -7.415 5.178 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.621 -8.767 6.076 1.00 0.00 H new ATOM 196 N ALA A 17 3.921 -6.939 8.105 1.00 0.00 N ATOM 197 CA ALA A 17 4.382 -6.264 9.315 1.00 0.00 C ATOM 198 C ALA A 17 5.616 -5.416 9.031 1.00 0.00 C ATOM 199 O ALA A 17 6.619 -5.907 8.517 1.00 0.00 O ATOM 200 CB ALA A 17 4.678 -7.281 10.407 1.00 0.00 C ATOM 0 H ALA A 17 3.773 -7.942 8.219 1.00 0.00 H new ATOM 0 HA ALA A 17 3.587 -5.601 9.658 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.021 -6.763 11.303 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.772 -7.843 10.636 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.453 -7.967 10.065 1.00 0.00 H new ATOM 206 N GLY A 18 5.516 -4.136 9.349 1.00 0.00 N ATOM 207 CA GLY A 18 6.604 -3.217 9.102 1.00 0.00 C ATOM 208 C GLY A 18 6.167 -2.122 8.158 1.00 0.00 C ATOM 209 O GLY A 18 6.541 -0.961 8.313 1.00 0.00 O ATOM 0 H GLY A 18 4.692 -3.714 9.778 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.941 -2.781 10.043 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.452 -3.754 8.678 1.00 0.00 H new ATOM 213 N CYS A 19 5.348 -2.499 7.188 1.00 0.00 N ATOM 214 CA CYS A 19 4.825 -1.558 6.217 1.00 0.00 C ATOM 215 C CYS A 19 3.312 -1.448 6.347 1.00 0.00 C ATOM 216 O CYS A 19 2.619 -2.446 6.534 1.00 0.00 O ATOM 217 CB CYS A 19 5.210 -1.978 4.800 1.00 0.00 C ATOM 218 SG CYS A 19 6.956 -1.665 4.375 1.00 0.00 S ATOM 0 H CYS A 19 5.031 -3.459 7.054 1.00 0.00 H new ATOM 0 HA CYS A 19 5.263 -0.580 6.415 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.004 -3.042 4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.575 -1.448 4.091 1.00 0.00 H new ATOM 223 N PHE A 20 2.802 -0.232 6.261 1.00 0.00 N ATOM 224 CA PHE A 20 1.371 0.002 6.385 1.00 0.00 C ATOM 225 C PHE A 20 0.834 0.787 5.198 1.00 0.00 C ATOM 226 O PHE A 20 1.501 1.679 4.684 1.00 0.00 O ATOM 227 CB PHE A 20 1.063 0.738 7.699 1.00 0.00 C ATOM 228 CG PHE A 20 1.825 2.024 7.896 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.386 3.208 7.321 1.00 0.00 C ATOM 230 CD2 PHE A 20 2.980 2.046 8.662 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.084 4.385 7.508 1.00 0.00 C ATOM 232 CE2 PHE A 20 3.683 3.220 8.850 1.00 0.00 C ATOM 233 CZ PHE A 20 3.234 4.391 8.272 1.00 0.00 C ATOM 0 H PHE A 20 3.356 0.610 6.106 1.00 0.00 H new ATOM 0 HA PHE A 20 0.872 -0.967 6.398 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.005 0.955 7.736 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.282 0.071 8.533 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.488 3.209 6.720 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.335 1.133 9.118 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.730 5.300 7.057 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.582 3.222 9.448 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.782 5.310 8.417 1.00 0.00 H new ATOM 243 N CYS A 21 -0.375 0.454 4.776 1.00 0.00 N ATOM 244 CA CYS A 21 -1.016 1.139 3.662 1.00 0.00 C ATOM 245 C CYS A 21 -1.560 2.485 4.141 1.00 0.00 C ATOM 246 O CYS A 21 -2.477 2.534 4.962 1.00 0.00 O ATOM 247 CB CYS A 21 -2.143 0.268 3.082 1.00 0.00 C ATOM 248 SG CYS A 21 -3.168 1.097 1.818 1.00 0.00 S ATOM 0 H CYS A 21 -0.936 -0.291 5.190 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.286 1.315 2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.703 -0.628 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.788 -0.059 3.897 1.00 0.00 H new ATOM 253 N LEU A 22 -0.976 3.567 3.648 1.00 0.00 N ATOM 254 CA LEU A 22 -1.385 4.906 4.040 1.00 0.00 C ATOM 255 C LEU A 22 -2.158 5.585 2.913 1.00 0.00 C ATOM 256 O LEU A 22 -1.682 5.650 1.780 1.00 0.00 O ATOM 257 CB LEU A 22 -0.150 5.735 4.401 1.00 0.00 C ATOM 258 CG LEU A 22 -0.432 7.104 5.022 1.00 0.00 C ATOM 259 CD1 LEU A 22 -1.053 6.943 6.400 1.00 0.00 C ATOM 260 CD2 LEU A 22 0.847 7.920 5.101 1.00 0.00 C ATOM 0 H LEU A 22 -0.213 3.542 2.972 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.039 4.832 4.909 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.461 5.160 5.096 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.444 5.881 3.499 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.141 7.636 4.388 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.248 7.926 6.829 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.990 6.392 6.315 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.367 6.395 7.046 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.632 8.892 5.545 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.577 7.394 5.716 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.251 8.061 4.099 1.00 0.00 H new ATOM 272 N PRO A 23 -3.362 6.099 3.209 1.00 0.00 N ATOM 273 CA PRO A 23 -4.204 6.779 2.219 1.00 0.00 C ATOM 274 C PRO A 23 -3.547 8.041 1.665 1.00 0.00 C ATOM 275 O PRO A 23 -3.026 8.863 2.418 1.00 0.00 O ATOM 276 CB PRO A 23 -5.471 7.145 3.001 1.00 0.00 C ATOM 277 CG PRO A 23 -5.447 6.282 4.215 1.00 0.00 C ATOM 278 CD PRO A 23 -4.000 6.056 4.532 1.00 0.00 C ATOM 0 HA PRO A 23 -4.392 6.145 1.353 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.476 8.201 3.269 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.366 6.963 2.407 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.958 6.765 5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.959 5.337 4.032 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.607 6.827 5.195 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.840 5.098 5.027 1.00 0.00 H new ATOM 286 N VAL A 24 -3.578 8.186 0.347 1.00 0.00 N ATOM 287 CA VAL A 24 -2.991 9.344 -0.310 1.00 0.00 C ATOM 288 C VAL A 24 -4.087 10.242 -0.880 1.00 0.00 C ATOM 289 O VAL A 24 -3.869 11.423 -1.150 1.00 0.00 O ATOM 290 CB VAL A 24 -2.011 8.923 -1.435 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.750 8.466 -2.686 1.00 0.00 C ATOM 292 CG2 VAL A 24 -1.042 10.052 -1.760 1.00 0.00 C ATOM 0 H VAL A 24 -4.005 7.513 -0.289 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.425 9.899 0.439 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.437 8.073 -1.066 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.028 8.179 -3.451 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.381 7.611 -2.444 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.371 9.280 -3.060 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.364 9.733 -2.552 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.601 10.927 -2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.466 10.305 -0.870 1.00 0.00 H new ATOM 302 N GLY A 25 -5.270 9.668 -1.062 1.00 0.00 N ATOM 303 CA GLY A 25 -6.381 10.423 -1.601 1.00 0.00 C ATOM 304 C GLY A 25 -7.702 10.064 -0.949 1.00 0.00 C ATOM 305 O GLY A 25 -7.785 9.944 0.270 1.00 0.00 O ATOM 0 H GLY A 25 -5.478 8.693 -0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.191 11.488 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.450 10.245 -2.674 1.00 0.00 H new ATOM 309 N ILE A 26 -8.735 9.896 -1.767 1.00 0.00 N ATOM 310 CA ILE A 26 -10.065 9.556 -1.267 1.00 0.00 C ATOM 311 C ILE A 26 -10.141 8.095 -0.861 1.00 0.00 C ATOM 312 O ILE A 26 -10.820 7.732 0.094 1.00 0.00 O ATOM 313 CB ILE A 26 -11.160 9.852 -2.312 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.803 9.233 -3.670 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.364 11.353 -2.440 1.00 0.00 C ATOM 316 CD1 ILE A 26 -11.885 9.392 -4.718 1.00 0.00 C ATOM 0 H ILE A 26 -8.678 9.990 -2.781 1.00 0.00 H new ATOM 0 HA ILE A 26 -10.240 10.182 -0.392 1.00 0.00 H new ATOM 0 HB ILE A 26 -12.093 9.400 -1.976 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.885 9.691 -4.037 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.597 8.172 -3.532 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.139 11.553 -3.180 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.668 11.762 -1.477 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.432 11.821 -2.755 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.560 8.930 -5.650 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.799 8.909 -4.373 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.076 10.452 -4.886 1.00 0.00 H new ATOM 328 N VAL A 27 -9.429 7.265 -1.598 1.00 0.00 N ATOM 329 CA VAL A 27 -9.397 5.841 -1.328 1.00 0.00 C ATOM 330 C VAL A 27 -8.018 5.279 -1.645 1.00 0.00 C ATOM 331 O VAL A 27 -7.527 4.394 -0.951 1.00 0.00 O ATOM 332 CB VAL A 27 -10.482 5.073 -2.127 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.326 5.284 -3.627 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.454 3.589 -1.787 1.00 0.00 C ATOM 0 H VAL A 27 -8.861 7.555 -2.394 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.612 5.704 -0.268 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.452 5.476 -1.835 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.103 4.731 -4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.416 6.346 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.347 4.926 -3.945 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.223 3.070 -2.359 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.476 3.177 -2.037 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.642 3.456 -0.722 1.00 0.00 H new ATOM 344 N ALA A 28 -7.396 5.809 -2.692 1.00 0.00 N ATOM 345 CA ALA A 28 -6.071 5.364 -3.098 1.00 0.00 C ATOM 346 C ALA A 28 -5.030 5.737 -2.054 1.00 0.00 C ATOM 347 O ALA A 28 -5.170 6.744 -1.357 1.00 0.00 O ATOM 348 CB ALA A 28 -5.702 5.962 -4.446 1.00 0.00 C ATOM 0 H ALA A 28 -7.790 6.548 -3.275 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.090 4.278 -3.188 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.709 5.620 -4.736 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.428 5.646 -5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.705 7.050 -4.375 1.00 0.00 H new ATOM 354 N GLY A 29 -3.993 4.924 -1.953 1.00 0.00 N ATOM 355 CA GLY A 29 -2.936 5.176 -1.003 1.00 0.00 C ATOM 356 C GLY A 29 -1.684 4.407 -1.351 1.00 0.00 C ATOM 357 O GLY A 29 -1.609 3.799 -2.421 1.00 0.00 O ATOM 0 H GLY A 29 -3.865 4.085 -2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.714 6.243 -0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.270 4.897 -0.004 1.00 0.00 H new ATOM 361 N VAL A 30 -0.711 4.422 -0.454 1.00 0.00 N ATOM 362 CA VAL A 30 0.544 3.714 -0.663 1.00 0.00 C ATOM 363 C VAL A 30 1.100 3.190 0.651 1.00 0.00 C ATOM 364 O VAL A 30 0.943 3.814 1.701 1.00 0.00 O ATOM 365 CB VAL A 30 1.632 4.592 -1.328 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.292 4.890 -2.781 1.00 0.00 C ATOM 367 CG2 VAL A 30 1.842 5.884 -0.551 1.00 0.00 C ATOM 0 H VAL A 30 -0.767 4.921 0.434 1.00 0.00 H new ATOM 0 HA VAL A 30 0.304 2.890 -1.335 1.00 0.00 H new ATOM 0 HB VAL A 30 2.564 4.027 -1.310 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.076 5.508 -3.219 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.215 3.955 -3.336 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.341 5.421 -2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.611 6.482 -1.040 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.909 6.447 -0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.156 5.650 0.466 1.00 0.00 H new ATOM 377 N CYS A 31 1.762 2.050 0.582 1.00 0.00 N ATOM 378 CA CYS A 31 2.364 1.449 1.750 1.00 0.00 C ATOM 379 C CYS A 31 3.573 2.259 2.191 1.00 0.00 C ATOM 380 O CYS A 31 4.282 2.830 1.368 1.00 0.00 O ATOM 381 CB CYS A 31 2.784 0.020 1.456 1.00 0.00 C ATOM 382 SG CYS A 31 1.429 -1.195 1.509 1.00 0.00 S ATOM 0 H CYS A 31 1.895 1.521 -0.280 1.00 0.00 H new ATOM 0 HA CYS A 31 1.626 1.441 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.246 -0.013 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.548 -0.276 2.175 1.00 0.00 H new ATOM 387 N VAL A 32 3.794 2.322 3.486 1.00 0.00 N ATOM 388 CA VAL A 32 4.909 3.075 4.034 1.00 0.00 C ATOM 389 C VAL A 32 5.696 2.212 5.007 1.00 0.00 C ATOM 390 O VAL A 32 5.119 1.336 5.651 1.00 0.00 O ATOM 391 CB VAL A 32 4.417 4.328 4.772 1.00 0.00 C ATOM 392 CG1 VAL A 32 5.584 5.193 5.221 1.00 0.00 C ATOM 393 CG2 VAL A 32 3.446 5.124 3.915 1.00 0.00 C ATOM 0 H VAL A 32 3.214 1.859 4.186 1.00 0.00 H new ATOM 0 HA VAL A 32 5.546 3.377 3.203 1.00 0.00 H new ATOM 0 HB VAL A 32 3.883 3.999 5.663 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.206 6.073 5.741 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.223 4.621 5.894 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.161 5.506 4.351 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.115 6.005 4.464 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.942 5.434 2.996 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.584 4.504 3.670 1.00 0.00 H new TER 403 VAL A 32