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+ -176:sc= 0 (180deg=-0.0117) USER MOD Single : A 5 LYS NZ :NH3+ -154:sc= 0.383 (180deg=-1.18!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.921 F(o=-2.7,f=-0.92) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0934 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.975 -2.400 0.188 1.00 0.00 N ATOM 2 CA GLY A 1 10.182 -3.243 -0.686 1.00 0.00 C ATOM 3 C GLY A 1 8.698 -3.041 -0.476 1.00 0.00 C ATOM 4 O GLY A 1 7.940 -2.898 -1.433 1.00 0.00 O ATOM 0 H1 GLY A 1 11.984 -2.520 -0.035 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.706 -1.405 0.049 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.805 -2.670 1.178 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.434 -3.027 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.434 -4.288 -0.508 1.00 0.00 H new ATOM 8 N CYS A 2 8.288 -3.025 0.784 1.00 0.00 N ATOM 9 CA CYS A 2 6.888 -2.835 1.128 1.00 0.00 C ATOM 10 C CYS A 2 6.464 -1.396 0.844 1.00 0.00 C ATOM 11 O CYS A 2 5.418 -1.149 0.242 1.00 0.00 O ATOM 12 CB CYS A 2 6.655 -3.180 2.602 1.00 0.00 C ATOM 13 SG CYS A 2 7.566 -2.111 3.770 1.00 0.00 S ATOM 0 H CYS A 2 8.907 -3.142 1.586 1.00 0.00 H new ATOM 0 HA CYS A 2 6.282 -3.502 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.589 -3.109 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.946 -4.217 2.772 1.00 0.00 H new ATOM 18 N ALA A 3 7.290 -0.448 1.278 1.00 0.00 N ATOM 19 CA ALA A 3 7.017 0.968 1.075 1.00 0.00 C ATOM 20 C ALA A 3 7.020 1.310 -0.407 1.00 0.00 C ATOM 21 O ALA A 3 7.892 0.864 -1.153 1.00 0.00 O ATOM 22 CB ALA A 3 8.037 1.814 1.820 1.00 0.00 C ATOM 0 H ALA A 3 8.160 -0.639 1.776 1.00 0.00 H new ATOM 0 HA ALA A 3 6.026 1.188 1.472 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.821 2.870 1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.986 1.591 2.886 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.037 1.588 1.450 1.00 0.00 H new ATOM 28 N GLY A 4 6.038 2.091 -0.829 1.00 0.00 N ATOM 29 CA GLY A 4 5.944 2.466 -2.224 1.00 0.00 C ATOM 30 C GLY A 4 4.816 1.742 -2.927 1.00 0.00 C ATOM 31 O GLY A 4 4.276 2.236 -3.915 1.00 0.00 O ATOM 0 H GLY A 4 5.305 2.472 -0.231 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.789 3.542 -2.301 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.886 2.243 -2.724 1.00 0.00 H new ATOM 35 N LYS A 5 4.466 0.566 -2.410 1.00 0.00 N ATOM 36 CA LYS A 5 3.394 -0.239 -2.985 1.00 0.00 C ATOM 37 C LYS A 5 2.102 0.541 -3.077 1.00 0.00 C ATOM 38 O LYS A 5 1.678 1.162 -2.113 1.00 0.00 O ATOM 39 CB LYS A 5 3.134 -1.486 -2.146 1.00 0.00 C ATOM 40 CG LYS A 5 3.602 -2.760 -2.805 1.00 0.00 C ATOM 41 CD LYS A 5 3.294 -3.993 -1.962 1.00 0.00 C ATOM 42 CE LYS A 5 1.867 -4.502 -2.166 1.00 0.00 C ATOM 43 NZ LYS A 5 0.835 -3.620 -1.551 1.00 0.00 N ATOM 0 H LYS A 5 4.911 0.150 -1.592 1.00 0.00 H new ATOM 0 HA LYS A 5 3.722 -0.522 -3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.635 -1.378 -1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.066 -1.562 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.124 -2.860 -3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.676 -2.702 -2.982 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.998 -4.786 -2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.444 -3.756 -0.909 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.669 -4.591 -3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.781 -5.502 -1.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.011 -4.181 -1.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.214 -3.199 -0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.581 -2.864 -2.219 1.00 0.00 H new ATOM 57 N SER A 6 1.465 0.471 -4.220 1.00 0.00 N ATOM 58 CA SER A 6 0.198 1.140 -4.418 1.00 0.00 C ATOM 59 C SER A 6 -0.890 0.339 -3.714 1.00 0.00 C ATOM 60 O SER A 6 -0.722 -0.858 -3.498 1.00 0.00 O ATOM 61 CB SER A 6 -0.097 1.268 -5.905 1.00 0.00 C ATOM 62 OG SER A 6 1.033 1.781 -6.595 1.00 0.00 O ATOM 0 H SER A 6 1.803 -0.045 -5.032 1.00 0.00 H new ATOM 0 HA SER A 6 0.234 2.145 -3.997 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.368 0.294 -6.313 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.952 1.926 -6.056 1.00 0.00 H new ATOM 0 HG SER A 6 0.827 1.855 -7.550 1.00 0.00 H new ATOM 68 N CYS A 7 -1.975 0.995 -3.330 1.00 0.00 N ATOM 69 CA CYS A 7 -3.056 0.329 -2.629 1.00 0.00 C ATOM 70 C CYS A 7 -4.231 1.279 -2.427 1.00 0.00 C ATOM 71 O CYS A 7 -4.358 2.290 -3.122 1.00 0.00 O ATOM 72 CB CYS A 7 -2.552 -0.170 -1.273 1.00 0.00 C ATOM 73 SG CYS A 7 -1.986 1.145 -0.148 1.00 0.00 S ATOM 0 H CYS A 7 -2.128 1.990 -3.494 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.396 -0.516 -3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.351 -0.729 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.731 -0.867 -1.439 1.00 0.00 H new ATOM 78 N ASN A 8 -5.073 0.956 -1.457 1.00 0.00 N ATOM 79 CA ASN A 8 -6.230 1.767 -1.125 1.00 0.00 C ATOM 80 C ASN A 8 -6.640 1.560 0.320 1.00 0.00 C ATOM 81 O ASN A 8 -6.381 0.507 0.909 1.00 0.00 O ATOM 82 CB ASN A 8 -7.428 1.500 -2.044 1.00 0.00 C ATOM 83 CG ASN A 8 -7.633 0.043 -2.437 1.00 0.00 C ATOM 84 OD1 ASN A 8 -7.154 -0.883 -1.623 1.00 0.00 O flip ATOM 85 ND2 ASN A 8 -8.261 -0.247 -3.449 1.00 0.00 N flip ATOM 0 H ASN A 8 -4.971 0.122 -0.878 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.927 2.803 -1.274 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.331 1.857 -1.549 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.308 2.091 -2.952 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.618 0.490 -4.057 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.427 -1.226 -3.683 1.00 0.00 H new ATOM 92 N ILE A 9 -7.273 2.589 0.863 1.00 0.00 N ATOM 93 CA ILE A 9 -7.751 2.625 2.243 1.00 0.00 C ATOM 94 C ILE A 9 -8.632 1.420 2.592 1.00 0.00 C ATOM 95 O ILE A 9 -8.800 1.080 3.760 1.00 0.00 O ATOM 96 CB ILE A 9 -8.527 3.939 2.490 1.00 0.00 C ATOM 97 CG1 ILE A 9 -8.654 4.218 3.992 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.903 3.891 1.833 1.00 0.00 C ATOM 99 CD1 ILE A 9 -9.321 5.539 4.312 1.00 0.00 C ATOM 0 H ILE A 9 -7.475 3.445 0.346 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.877 2.579 2.893 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.964 4.755 2.036 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.223 3.412 4.455 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.660 4.205 4.440 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.429 4.827 2.021 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.788 3.749 0.758 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.476 3.063 2.249 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.375 5.667 5.393 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.741 6.354 3.879 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.328 5.549 3.894 1.00 0.00 H new ATOM 111 N LEU A 10 -9.185 0.782 1.565 1.00 0.00 N ATOM 112 CA LEU A 10 -10.043 -0.387 1.733 1.00 0.00 C ATOM 113 C LEU A 10 -9.294 -1.534 2.415 1.00 0.00 C ATOM 114 O LEU A 10 -9.906 -2.471 2.923 1.00 0.00 O ATOM 115 CB LEU A 10 -10.546 -0.853 0.368 1.00 0.00 C ATOM 116 CG LEU A 10 -11.225 0.222 -0.480 1.00 0.00 C ATOM 117 CD1 LEU A 10 -11.389 -0.264 -1.909 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.574 0.600 0.116 1.00 0.00 C ATOM 0 H LEU A 10 -9.051 1.060 0.593 1.00 0.00 H new ATOM 0 HA LEU A 10 -10.884 -0.102 2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.703 -1.256 -0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.250 -1.672 0.519 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.594 1.111 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.874 0.510 -2.503 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.409 -0.486 -2.332 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -12.002 -1.166 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.043 1.367 -0.501 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.216 -0.280 0.151 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.431 0.985 1.126 1.00 0.00 H new ATOM 130 N GLY A 11 -7.966 -1.455 2.410 1.00 0.00 N ATOM 131 CA GLY A 11 -7.151 -2.490 3.020 1.00 0.00 C ATOM 132 C GLY A 11 -7.054 -3.718 2.143 1.00 0.00 C ATOM 133 O GLY A 11 -6.663 -4.791 2.596 1.00 0.00 O ATOM 0 H GLY A 11 -7.438 -0.689 1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.151 -2.100 3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.576 -2.765 3.985 1.00 0.00 H new ATOM 137 N SER A 12 -7.413 -3.549 0.878 1.00 0.00 N ATOM 138 CA SER A 12 -7.376 -4.632 -0.089 1.00 0.00 C ATOM 139 C SER A 12 -5.942 -4.927 -0.507 1.00 0.00 C ATOM 140 O SER A 12 -5.620 -6.042 -0.906 1.00 0.00 O ATOM 141 CB SER A 12 -8.208 -4.255 -1.311 1.00 0.00 C ATOM 142 OG SER A 12 -9.401 -3.599 -0.919 1.00 0.00 O ATOM 0 H SER A 12 -7.737 -2.660 0.496 1.00 0.00 H new ATOM 0 HA SER A 12 -7.792 -5.528 0.371 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.628 -3.605 -1.966 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.450 -5.151 -1.883 1.00 0.00 H new ATOM 0 HG SER A 12 -9.921 -3.363 -1.715 1.00 0.00 H new ATOM 148 N ASP A 13 -5.087 -3.914 -0.413 1.00 0.00 N ATOM 149 CA ASP A 13 -3.687 -4.066 -0.788 1.00 0.00 C ATOM 150 C ASP A 13 -2.761 -3.628 0.350 1.00 0.00 C ATOM 151 O ASP A 13 -2.042 -2.639 0.226 1.00 0.00 O ATOM 152 CB ASP A 13 -3.372 -3.248 -2.044 1.00 0.00 C ATOM 153 CG ASP A 13 -2.181 -3.801 -2.806 1.00 0.00 C ATOM 154 OD1 ASP A 13 -1.454 -4.651 -2.246 1.00 0.00 O ATOM 155 OD2 ASP A 13 -1.953 -3.369 -3.950 1.00 0.00 O ATOM 0 H ASP A 13 -5.338 -2.983 -0.082 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.515 -5.122 -0.994 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.245 -3.237 -2.696 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.172 -2.214 -1.761 1.00 0.00 H new ATOM 160 N PRO A 14 -2.762 -4.347 1.486 1.00 0.00 N ATOM 161 CA PRO A 14 -1.905 -4.008 2.628 1.00 0.00 C ATOM 162 C PRO A 14 -0.426 -4.309 2.341 1.00 0.00 C ATOM 163 O PRO A 14 0.010 -4.261 1.191 1.00 0.00 O ATOM 164 CB PRO A 14 -2.451 -4.900 3.746 1.00 0.00 C ATOM 165 CG PRO A 14 -3.026 -6.070 3.037 1.00 0.00 C ATOM 166 CD PRO A 14 -3.588 -5.538 1.750 1.00 0.00 C ATOM 0 HA PRO A 14 -1.928 -2.947 2.875 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.662 -5.201 4.435 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.207 -4.381 4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.263 -6.825 2.847 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.803 -6.546 3.635 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.510 -6.268 0.945 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.643 -5.282 1.847 1.00 0.00 H new ATOM 174 N CYS A 15 0.348 -4.618 3.375 1.00 0.00 N ATOM 175 CA CYS A 15 1.761 -4.909 3.188 1.00 0.00 C ATOM 176 C CYS A 15 2.318 -5.772 4.310 1.00 0.00 C ATOM 177 O CYS A 15 1.588 -6.159 5.227 1.00 0.00 O ATOM 178 CB CYS A 15 2.552 -3.601 3.063 1.00 0.00 C ATOM 179 SG CYS A 15 2.757 -3.046 1.338 1.00 0.00 S ATOM 0 H CYS A 15 0.024 -4.673 4.341 1.00 0.00 H new ATOM 0 HA CYS A 15 1.866 -5.480 2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.044 -2.821 3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.535 -3.734 3.514 1.00 0.00 H new ATOM 184 N ASP A 16 3.606 -6.081 4.199 1.00 0.00 N ATOM 185 CA ASP A 16 4.327 -6.916 5.155 1.00 0.00 C ATOM 186 C ASP A 16 4.191 -6.381 6.573 1.00 0.00 C ATOM 187 O ASP A 16 3.945 -5.191 6.771 1.00 0.00 O ATOM 188 CB ASP A 16 5.812 -6.974 4.777 1.00 0.00 C ATOM 189 CG ASP A 16 6.035 -7.133 3.283 1.00 0.00 C ATOM 190 OD1 ASP A 16 5.654 -6.211 2.520 1.00 0.00 O ATOM 191 OD2 ASP A 16 6.585 -8.174 2.871 1.00 0.00 O ATOM 0 H ASP A 16 4.189 -5.753 3.429 1.00 0.00 H new ATOM 0 HA ASP A 16 3.893 -7.915 5.121 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.305 -6.063 5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.283 -7.806 5.300 1.00 0.00 H new ATOM 196 N ALA A 17 4.358 -7.267 7.553 1.00 0.00 N ATOM 197 CA ALA A 17 4.258 -6.893 8.962 1.00 0.00 C ATOM 198 C ALA A 17 5.135 -5.684 9.265 1.00 0.00 C ATOM 199 O ALA A 17 6.344 -5.705 9.036 1.00 0.00 O ATOM 200 CB ALA A 17 4.642 -8.068 9.849 1.00 0.00 C ATOM 0 H ALA A 17 4.564 -8.253 7.396 1.00 0.00 H new ATOM 0 HA ALA A 17 3.223 -6.622 9.173 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.563 -7.775 10.896 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.971 -8.905 9.655 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.668 -8.367 9.633 1.00 0.00 H new ATOM 206 N GLY A 18 4.508 -4.626 9.753 1.00 0.00 N ATOM 207 CA GLY A 18 5.225 -3.404 10.050 1.00 0.00 C ATOM 208 C GLY A 18 4.858 -2.316 9.065 1.00 0.00 C ATOM 209 O GLY A 18 4.665 -1.161 9.440 1.00 0.00 O ATOM 0 H GLY A 18 3.508 -4.592 9.950 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.993 -3.077 11.064 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.299 -3.588 10.013 1.00 0.00 H new ATOM 213 N CYS A 19 4.734 -2.702 7.805 1.00 0.00 N ATOM 214 CA CYS A 19 4.359 -1.781 6.753 1.00 0.00 C ATOM 215 C CYS A 19 2.846 -1.790 6.596 1.00 0.00 C ATOM 216 O CYS A 19 2.209 -2.836 6.719 1.00 0.00 O ATOM 217 CB CYS A 19 5.023 -2.179 5.435 1.00 0.00 C ATOM 218 SG CYS A 19 6.793 -2.593 5.584 1.00 0.00 S ATOM 0 H CYS A 19 4.890 -3.659 7.488 1.00 0.00 H new ATOM 0 HA CYS A 19 4.694 -0.778 7.018 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.495 -3.037 5.020 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.911 -1.361 4.723 1.00 0.00 H new ATOM 223 N PHE A 20 2.262 -0.638 6.339 1.00 0.00 N ATOM 224 CA PHE A 20 0.820 -0.557 6.189 1.00 0.00 C ATOM 225 C PHE A 20 0.428 0.344 5.033 1.00 0.00 C ATOM 226 O PHE A 20 1.174 1.250 4.654 1.00 0.00 O ATOM 227 CB PHE A 20 0.169 -0.079 7.495 1.00 0.00 C ATOM 228 CG PHE A 20 0.737 1.204 8.044 1.00 0.00 C ATOM 229 CD1 PHE A 20 0.380 2.428 7.502 1.00 0.00 C ATOM 230 CD2 PHE A 20 1.632 1.179 9.102 1.00 0.00 C ATOM 231 CE1 PHE A 20 0.902 3.603 8.007 1.00 0.00 C ATOM 232 CE2 PHE A 20 2.158 2.352 9.610 1.00 0.00 C ATOM 233 CZ PHE A 20 1.792 3.565 9.063 1.00 0.00 C ATOM 0 H PHE A 20 2.756 0.248 6.230 1.00 0.00 H new ATOM 0 HA PHE A 20 0.454 -1.558 5.963 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.899 0.055 7.326 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.277 -0.860 8.247 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.314 2.464 6.675 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.922 0.233 9.534 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.615 4.551 7.577 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.855 2.319 10.434 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.200 4.483 9.460 1.00 0.00 H new ATOM 243 N CYS A 21 -0.745 0.083 4.480 1.00 0.00 N ATOM 244 CA CYS A 21 -1.267 0.861 3.372 1.00 0.00 C ATOM 245 C CYS A 21 -1.797 2.197 3.884 1.00 0.00 C ATOM 246 O CYS A 21 -2.730 2.234 4.689 1.00 0.00 O ATOM 247 CB CYS A 21 -2.378 0.076 2.664 1.00 0.00 C ATOM 248 SG CYS A 21 -3.282 1.035 1.406 1.00 0.00 S ATOM 0 H CYS A 21 -1.359 -0.672 4.786 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.468 1.055 2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.941 -0.803 2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.087 -0.283 3.410 1.00 0.00 H new ATOM 253 N LEU A 22 -1.195 3.286 3.431 1.00 0.00 N ATOM 254 CA LEU A 22 -1.601 4.614 3.854 1.00 0.00 C ATOM 255 C LEU A 22 -2.312 5.341 2.716 1.00 0.00 C ATOM 256 O LEU A 22 -1.761 5.480 1.624 1.00 0.00 O ATOM 257 CB LEU A 22 -0.373 5.412 4.298 1.00 0.00 C ATOM 258 CG LEU A 22 -0.666 6.758 4.960 1.00 0.00 C ATOM 259 CD1 LEU A 22 -1.373 6.551 6.289 1.00 0.00 C ATOM 260 CD2 LEU A 22 0.620 7.543 5.151 1.00 0.00 C ATOM 0 H LEU A 22 -0.420 3.274 2.768 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.292 4.521 4.692 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.202 4.802 4.994 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.260 5.585 3.428 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.324 7.332 4.308 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.575 7.519 6.748 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.313 6.025 6.123 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.739 5.961 6.950 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.396 8.499 5.623 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.302 6.976 5.785 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.087 7.718 4.182 1.00 0.00 H new ATOM 272 N PRO A 23 -3.545 5.813 2.955 1.00 0.00 N ATOM 273 CA PRO A 23 -4.328 6.528 1.942 1.00 0.00 C ATOM 274 C PRO A 23 -3.672 7.843 1.520 1.00 0.00 C ATOM 275 O PRO A 23 -3.276 8.652 2.358 1.00 0.00 O ATOM 276 CB PRO A 23 -5.669 6.795 2.635 1.00 0.00 C ATOM 277 CG PRO A 23 -5.380 6.694 4.093 1.00 0.00 C ATOM 278 CD PRO A 23 -4.276 5.684 4.227 1.00 0.00 C ATOM 0 HA PRO A 23 -4.421 5.949 1.023 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.056 7.781 2.377 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.421 6.067 2.331 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.077 7.659 4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.266 6.380 4.646 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.636 5.898 5.083 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.667 4.676 4.366 1.00 0.00 H new ATOM 286 N VAL A 24 -3.566 8.041 0.215 1.00 0.00 N ATOM 287 CA VAL A 24 -2.968 9.246 -0.340 1.00 0.00 C ATOM 288 C VAL A 24 -4.059 10.202 -0.816 1.00 0.00 C ATOM 289 O VAL A 24 -3.842 11.405 -0.950 1.00 0.00 O ATOM 290 CB VAL A 24 -2.006 8.913 -1.509 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.768 8.534 -2.772 1.00 0.00 C ATOM 292 CG2 VAL A 24 -1.054 10.071 -1.774 1.00 0.00 C ATOM 0 H VAL A 24 -3.890 7.375 -0.486 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.387 9.726 0.448 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.415 8.047 -1.212 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.060 8.307 -3.570 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.386 7.658 -2.575 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.404 9.365 -3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.389 9.814 -2.598 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.627 10.961 -2.034 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.463 10.269 -0.879 1.00 0.00 H new ATOM 302 N GLY A 25 -5.236 9.648 -1.076 1.00 0.00 N ATOM 303 CA GLY A 25 -6.347 10.450 -1.539 1.00 0.00 C ATOM 304 C GLY A 25 -7.644 10.099 -0.842 1.00 0.00 C ATOM 305 O GLY A 25 -7.679 9.950 0.376 1.00 0.00 O ATOM 0 H GLY A 25 -5.440 8.654 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.124 11.504 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.467 10.313 -2.614 1.00 0.00 H new ATOM 309 N ILE A 26 -8.712 9.965 -1.619 1.00 0.00 N ATOM 310 CA ILE A 26 -10.023 9.632 -1.070 1.00 0.00 C ATOM 311 C ILE A 26 -10.112 8.153 -0.739 1.00 0.00 C ATOM 312 O ILE A 26 -10.749 7.754 0.230 1.00 0.00 O ATOM 313 CB ILE A 26 -11.162 10.012 -2.039 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.890 9.462 -3.444 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.333 11.522 -2.073 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.018 9.706 -4.425 1.00 0.00 C ATOM 0 H ILE A 26 -8.697 10.082 -2.632 1.00 0.00 H new ATOM 0 HA ILE A 26 -10.141 10.213 -0.156 1.00 0.00 H new ATOM 0 HB ILE A 26 -12.089 9.564 -1.680 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.979 9.917 -3.832 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.706 8.390 -3.375 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.139 11.782 -2.759 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.577 11.883 -1.074 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.406 11.986 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.752 9.289 -5.396 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.927 9.227 -4.061 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.188 10.778 -4.525 1.00 0.00 H new ATOM 328 N VAL A 27 -9.465 7.349 -1.559 1.00 0.00 N ATOM 329 CA VAL A 27 -9.460 5.913 -1.366 1.00 0.00 C ATOM 330 C VAL A 27 -8.099 5.335 -1.727 1.00 0.00 C ATOM 331 O VAL A 27 -7.615 4.419 -1.071 1.00 0.00 O ATOM 332 CB VAL A 27 -10.573 5.218 -2.194 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.450 5.542 -3.676 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.558 3.712 -1.970 1.00 0.00 C ATOM 0 H VAL A 27 -8.934 7.668 -2.369 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.662 5.722 -0.312 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.530 5.607 -1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.245 5.039 -4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.534 6.619 -3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.482 5.201 -4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.348 3.248 -2.561 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.592 3.309 -2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.724 3.500 -0.914 1.00 0.00 H new ATOM 344 N ALA A 28 -7.481 5.883 -2.767 1.00 0.00 N ATOM 345 CA ALA A 28 -6.172 5.417 -3.210 1.00 0.00 C ATOM 346 C ALA A 28 -5.100 5.738 -2.180 1.00 0.00 C ATOM 347 O ALA A 28 -5.205 6.729 -1.457 1.00 0.00 O ATOM 348 CB ALA A 28 -5.812 6.041 -4.549 1.00 0.00 C ATOM 0 H ALA A 28 -7.865 6.650 -3.319 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.223 4.334 -3.325 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.832 5.683 -4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.558 5.762 -5.293 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.787 7.126 -4.450 1.00 0.00 H new ATOM 354 N GLY A 29 -4.075 4.902 -2.121 1.00 0.00 N ATOM 355 CA GLY A 29 -2.994 5.111 -1.183 1.00 0.00 C ATOM 356 C GLY A 29 -1.762 4.314 -1.555 1.00 0.00 C ATOM 357 O GLY A 29 -1.709 3.722 -2.634 1.00 0.00 O ATOM 0 H GLY A 29 -3.973 4.076 -2.711 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.744 6.171 -1.148 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.321 4.828 -0.183 1.00 0.00 H new ATOM 361 N VAL A 30 -0.784 4.294 -0.659 1.00 0.00 N ATOM 362 CA VAL A 30 0.457 3.560 -0.878 1.00 0.00 C ATOM 363 C VAL A 30 1.017 3.044 0.441 1.00 0.00 C ATOM 364 O VAL A 30 0.817 3.651 1.495 1.00 0.00 O ATOM 365 CB VAL A 30 1.551 4.416 -1.565 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.211 4.685 -3.023 1.00 0.00 C ATOM 367 CG2 VAL A 30 1.769 5.724 -0.815 1.00 0.00 C ATOM 0 H VAL A 30 -0.827 4.783 0.235 1.00 0.00 H new ATOM 0 HA VAL A 30 0.200 2.733 -1.539 1.00 0.00 H new ATOM 0 HB VAL A 30 2.479 3.846 -1.538 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.999 5.288 -3.475 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.126 3.739 -3.557 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.264 5.222 -3.083 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.541 6.307 -1.317 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.839 6.293 -0.797 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.083 5.510 0.207 1.00 0.00 H new ATOM 377 N CYS A 31 1.713 1.921 0.378 1.00 0.00 N ATOM 378 CA CYS A 31 2.307 1.324 1.561 1.00 0.00 C ATOM 379 C CYS A 31 3.436 2.180 2.113 1.00 0.00 C ATOM 380 O CYS A 31 4.254 2.714 1.360 1.00 0.00 O ATOM 381 CB CYS A 31 2.853 -0.054 1.243 1.00 0.00 C ATOM 382 SG CYS A 31 1.612 -1.379 1.197 1.00 0.00 S ATOM 0 H CYS A 31 1.881 1.403 -0.484 1.00 0.00 H new ATOM 0 HA CYS A 31 1.520 1.250 2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.357 -0.015 0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.608 -0.310 1.986 1.00 0.00 H new ATOM 387 N VAL A 32 3.489 2.283 3.429 1.00 0.00 N ATOM 388 CA VAL A 32 4.526 3.049 4.099 1.00 0.00 C ATOM 389 C VAL A 32 5.046 2.282 5.310 1.00 0.00 C ATOM 390 O VAL A 32 4.478 1.249 5.678 1.00 0.00 O ATOM 391 CB VAL A 32 4.015 4.438 4.538 1.00 0.00 C ATOM 392 CG1 VAL A 32 2.883 4.308 5.537 1.00 0.00 C ATOM 393 CG2 VAL A 32 5.147 5.275 5.114 1.00 0.00 C ATOM 0 H VAL A 32 2.820 1.842 4.060 1.00 0.00 H new ATOM 0 HA VAL A 32 5.338 3.199 3.387 1.00 0.00 H new ATOM 0 HB VAL A 32 3.630 4.948 3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.541 5.300 5.830 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.058 3.759 5.083 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.235 3.770 6.418 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.762 6.249 5.416 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.570 4.767 5.981 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.921 5.409 4.358 1.00 0.00 H new TER 403 VAL A 32