USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 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 Set 1.1: A 8 ASN : amide:sc= -0.89! X(o=-0.067!,f=-0.28) USER MOD Set 1.2: A 12 SER OG : rot 86:sc= 0.823 USER MOD Single : A 1 GLY N :NH3+ -171:sc= 0 (180deg=-0.0845) USER MOD Single : A 5 LYS NZ :NH3+ 147:sc= 0.983 (180deg=-0.745!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.099 -2.749 0.797 1.00 0.00 N ATOM 2 CA GLY A 1 10.322 -3.625 -0.057 1.00 0.00 C ATOM 3 C GLY A 1 8.835 -3.371 0.071 1.00 0.00 C ATOM 4 O GLY A 1 8.101 -3.384 -0.919 1.00 0.00 O ATOM 0 H1 GLY A 1 12.109 -2.848 0.569 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.804 -1.764 0.643 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.942 -3.006 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.626 -3.483 -1.094 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.536 -4.663 0.198 1.00 0.00 H new ATOM 8 N CYS A 2 8.390 -3.143 1.296 1.00 0.00 N ATOM 9 CA CYS A 2 6.986 -2.880 1.556 1.00 0.00 C ATOM 10 C CYS A 2 6.638 -1.423 1.258 1.00 0.00 C ATOM 11 O CYS A 2 5.667 -1.142 0.563 1.00 0.00 O ATOM 12 CB CYS A 2 6.630 -3.242 2.999 1.00 0.00 C ATOM 13 SG CYS A 2 7.816 -2.643 4.246 1.00 0.00 S ATOM 0 H CYS A 2 8.982 -3.135 2.126 1.00 0.00 H new ATOM 0 HA CYS A 2 6.393 -3.507 0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.645 -2.836 3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.555 -4.326 3.080 1.00 0.00 H new ATOM 18 N ALA A 3 7.441 -0.506 1.787 1.00 0.00 N ATOM 19 CA ALA A 3 7.225 0.923 1.584 1.00 0.00 C ATOM 20 C ALA A 3 7.323 1.296 0.110 1.00 0.00 C ATOM 21 O ALA A 3 8.157 0.759 -0.617 1.00 0.00 O ATOM 22 CB ALA A 3 8.226 1.727 2.399 1.00 0.00 C ATOM 0 H ALA A 3 8.253 -0.729 2.363 1.00 0.00 H new ATOM 0 HA ALA A 3 6.217 1.161 1.923 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.054 2.791 2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.104 1.495 3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.238 1.472 2.086 1.00 0.00 H new ATOM 28 N GLY A 4 6.464 2.211 -0.325 1.00 0.00 N ATOM 29 CA GLY A 4 6.475 2.631 -1.715 1.00 0.00 C ATOM 30 C GLY A 4 5.449 1.891 -2.550 1.00 0.00 C ATOM 31 O GLY A 4 5.088 2.337 -3.638 1.00 0.00 O ATOM 0 H GLY A 4 5.762 2.668 0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.280 3.702 -1.770 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.468 2.466 -2.134 1.00 0.00 H new ATOM 35 N LYS A 5 4.983 0.758 -2.035 1.00 0.00 N ATOM 36 CA LYS A 5 3.990 -0.052 -2.731 1.00 0.00 C ATOM 37 C LYS A 5 2.681 0.684 -2.906 1.00 0.00 C ATOM 38 O LYS A 5 2.428 1.692 -2.264 1.00 0.00 O ATOM 39 CB LYS A 5 3.699 -1.341 -1.975 1.00 0.00 C ATOM 40 CG LYS A 5 4.543 -2.505 -2.416 1.00 0.00 C ATOM 41 CD LYS A 5 3.932 -3.825 -1.968 1.00 0.00 C ATOM 42 CE LYS A 5 4.884 -4.992 -2.168 1.00 0.00 C ATOM 43 NZ LYS A 5 5.885 -5.081 -1.074 1.00 0.00 N ATOM 0 H LYS A 5 5.278 0.379 -1.135 1.00 0.00 H new ATOM 0 HA LYS A 5 4.418 -0.275 -3.708 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.858 -1.171 -0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.647 -1.597 -2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.642 -2.496 -3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.547 -2.407 -2.004 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.657 -3.758 -0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.014 -4.007 -2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.315 -5.921 -2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.398 -4.882 -3.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.122 -6.079 -0.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.744 -4.563 -1.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.490 -4.664 -0.207 1.00 0.00 H new ATOM 57 N SER A 6 1.837 0.136 -3.750 1.00 0.00 N ATOM 58 CA SER A 6 0.523 0.696 -3.983 1.00 0.00 C ATOM 59 C SER A 6 -0.470 0.004 -3.056 1.00 0.00 C ATOM 60 O SER A 6 -0.302 -1.177 -2.751 1.00 0.00 O ATOM 61 CB SER A 6 0.127 0.514 -5.444 1.00 0.00 C ATOM 62 OG SER A 6 1.190 0.895 -6.301 1.00 0.00 O ATOM 0 H SER A 6 2.039 -0.705 -4.292 1.00 0.00 H new ATOM 0 HA SER A 6 0.526 1.765 -3.772 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.139 -0.527 -5.627 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.757 1.113 -5.664 1.00 0.00 H new ATOM 0 HG SER A 6 0.919 0.770 -7.234 1.00 0.00 H new ATOM 68 N CYS A 7 -1.472 0.730 -2.590 1.00 0.00 N ATOM 69 CA CYS A 7 -2.450 0.167 -1.677 1.00 0.00 C ATOM 70 C CYS A 7 -3.686 1.049 -1.613 1.00 0.00 C ATOM 71 O CYS A 7 -3.774 2.060 -2.312 1.00 0.00 O ATOM 72 CB CYS A 7 -1.832 0.028 -0.280 1.00 0.00 C ATOM 73 SG CYS A 7 -1.669 1.594 0.639 1.00 0.00 S ATOM 0 H CYS A 7 -1.629 1.709 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.745 -0.817 -2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.442 -0.660 0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.845 -0.425 -0.377 1.00 0.00 H new ATOM 78 N ASN A 8 -4.633 0.670 -0.768 1.00 0.00 N ATOM 79 CA ASN A 8 -5.863 1.429 -0.598 1.00 0.00 C ATOM 80 C ASN A 8 -6.430 1.207 0.792 1.00 0.00 C ATOM 81 O ASN A 8 -6.289 0.126 1.370 1.00 0.00 O ATOM 82 CB ASN A 8 -6.935 1.069 -1.639 1.00 0.00 C ATOM 83 CG ASN A 8 -6.560 -0.087 -2.544 1.00 0.00 C ATOM 84 OD1 ASN A 8 -5.910 0.097 -3.569 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.950 -1.285 -2.151 1.00 0.00 N ATOM 0 H ASN A 8 -4.572 -0.165 -0.185 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.600 2.477 -0.740 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.861 0.823 -1.120 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.137 1.946 -2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.712 -2.107 -2.707 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.489 -1.389 -1.291 1.00 0.00 H new ATOM 92 N ILE A 9 -7.080 2.241 1.312 1.00 0.00 N ATOM 93 CA ILE A 9 -7.696 2.213 2.638 1.00 0.00 C ATOM 94 C ILE A 9 -8.783 1.139 2.725 1.00 0.00 C ATOM 95 O ILE A 9 -9.226 0.769 3.809 1.00 0.00 O ATOM 96 CB ILE A 9 -8.300 3.594 2.981 1.00 0.00 C ATOM 97 CG1 ILE A 9 -8.579 3.707 4.483 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.570 3.846 2.175 1.00 0.00 C ATOM 99 CD1 ILE A 9 -9.078 5.072 4.910 1.00 0.00 C ATOM 0 H ILE A 9 -7.197 3.129 0.824 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.915 1.971 3.359 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.571 4.358 2.712 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.318 2.956 4.764 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.666 3.476 5.031 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.977 4.824 2.433 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.337 3.820 1.111 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.305 3.075 2.404 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.253 5.075 5.986 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.331 5.826 4.662 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.009 5.298 4.390 1.00 0.00 H new ATOM 111 N LEU A 10 -9.194 0.647 1.561 1.00 0.00 N ATOM 112 CA LEU A 10 -10.217 -0.385 1.456 1.00 0.00 C ATOM 113 C LEU A 10 -9.821 -1.638 2.237 1.00 0.00 C ATOM 114 O LEU A 10 -10.678 -2.407 2.665 1.00 0.00 O ATOM 115 CB LEU A 10 -10.442 -0.725 -0.016 1.00 0.00 C ATOM 116 CG LEU A 10 -10.772 0.477 -0.904 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.755 0.078 -2.371 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.126 1.061 -0.527 1.00 0.00 C ATOM 0 H LEU A 10 -8.825 0.955 0.661 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.142 -0.005 1.889 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.547 -1.212 -0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.255 -1.448 -0.088 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.010 1.240 -0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.992 0.946 -2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.766 -0.295 -2.635 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.495 -0.703 -2.544 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.345 1.915 -1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.898 0.303 -0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.106 1.384 0.514 1.00 0.00 H new ATOM 130 N GLY A 11 -8.519 -1.832 2.424 1.00 0.00 N ATOM 131 CA GLY A 11 -8.041 -2.986 3.169 1.00 0.00 C ATOM 132 C GLY A 11 -7.807 -4.198 2.292 1.00 0.00 C ATOM 133 O GLY A 11 -7.181 -5.166 2.720 1.00 0.00 O ATOM 0 H GLY A 11 -7.787 -1.213 2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.112 -2.726 3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.766 -3.238 3.943 1.00 0.00 H new ATOM 137 N SER A 12 -8.307 -4.141 1.068 1.00 0.00 N ATOM 138 CA SER A 12 -8.153 -5.230 0.117 1.00 0.00 C ATOM 139 C SER A 12 -6.702 -5.352 -0.316 1.00 0.00 C ATOM 140 O SER A 12 -6.196 -6.448 -0.557 1.00 0.00 O ATOM 141 CB SER A 12 -9.039 -4.973 -1.102 1.00 0.00 C ATOM 142 OG SER A 12 -8.809 -3.673 -1.627 1.00 0.00 O ATOM 0 H SER A 12 -8.829 -3.342 0.707 1.00 0.00 H new ATOM 0 HA SER A 12 -8.454 -6.163 0.594 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.837 -5.721 -1.869 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.088 -5.078 -0.824 1.00 0.00 H new ATOM 0 HG SER A 12 -8.048 -3.699 -2.244 1.00 0.00 H new ATOM 148 N ASP A 13 -6.053 -4.204 -0.425 1.00 0.00 N ATOM 149 CA ASP A 13 -4.669 -4.127 -0.853 1.00 0.00 C ATOM 150 C ASP A 13 -3.828 -3.381 0.173 1.00 0.00 C ATOM 151 O ASP A 13 -3.371 -2.283 -0.095 1.00 0.00 O ATOM 152 CB ASP A 13 -4.599 -3.392 -2.195 1.00 0.00 C ATOM 153 CG ASP A 13 -5.447 -4.057 -3.261 1.00 0.00 C ATOM 154 OD1 ASP A 13 -4.988 -5.048 -3.861 1.00 0.00 O ATOM 155 OD2 ASP A 13 -6.600 -3.603 -3.464 1.00 0.00 O ATOM 0 H ASP A 13 -6.474 -3.298 -0.218 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.276 -5.139 -0.956 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.930 -2.362 -2.060 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.563 -3.352 -2.531 1.00 0.00 H new ATOM 160 N PRO A 14 -3.630 -3.942 1.378 1.00 0.00 N ATOM 161 CA PRO A 14 -2.835 -3.292 2.425 1.00 0.00 C ATOM 162 C PRO A 14 -1.329 -3.342 2.124 1.00 0.00 C ATOM 163 O PRO A 14 -0.911 -3.111 0.992 1.00 0.00 O ATOM 164 CB PRO A 14 -3.207 -4.093 3.675 1.00 0.00 C ATOM 165 CG PRO A 14 -3.524 -5.445 3.163 1.00 0.00 C ATOM 166 CD PRO A 14 -4.172 -5.236 1.821 1.00 0.00 C ATOM 0 HA PRO A 14 -3.043 -2.227 2.524 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.384 -4.121 4.389 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.061 -3.653 4.190 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.622 -6.049 3.071 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.193 -5.973 3.842 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.921 -6.036 1.125 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.259 -5.211 1.899 1.00 0.00 H new ATOM 174 N CYS A 15 -0.507 -3.615 3.129 1.00 0.00 N ATOM 175 CA CYS A 15 0.933 -3.649 2.933 1.00 0.00 C ATOM 176 C CYS A 15 1.582 -4.813 3.661 1.00 0.00 C ATOM 177 O CYS A 15 0.990 -5.391 4.576 1.00 0.00 O ATOM 178 CB CYS A 15 1.539 -2.341 3.427 1.00 0.00 C ATOM 179 SG CYS A 15 0.865 -0.878 2.593 1.00 0.00 S ATOM 0 H CYS A 15 -0.812 -3.815 4.082 1.00 0.00 H new ATOM 0 HA CYS A 15 1.121 -3.780 1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.367 -2.251 4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.619 -2.370 3.279 1.00 0.00 H new ATOM 184 N ASP A 16 2.805 -5.137 3.244 1.00 0.00 N ATOM 185 CA ASP A 16 3.579 -6.218 3.842 1.00 0.00 C ATOM 186 C ASP A 16 3.785 -5.931 5.323 1.00 0.00 C ATOM 187 O ASP A 16 3.860 -4.766 5.725 1.00 0.00 O ATOM 188 CB ASP A 16 4.955 -6.356 3.169 1.00 0.00 C ATOM 189 CG ASP A 16 4.944 -6.077 1.674 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.628 -4.932 1.277 1.00 0.00 O ATOM 191 OD2 ASP A 16 5.290 -6.980 0.887 1.00 0.00 O ATOM 0 H ASP A 16 3.285 -4.657 2.483 1.00 0.00 H new ATOM 0 HA ASP A 16 3.027 -7.148 3.704 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.654 -5.672 3.651 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.330 -7.365 3.337 1.00 0.00 H new ATOM 196 N ALA A 17 3.870 -6.987 6.127 1.00 0.00 N ATOM 197 CA ALA A 17 4.061 -6.845 7.567 1.00 0.00 C ATOM 198 C ALA A 17 5.243 -5.932 7.879 1.00 0.00 C ATOM 199 O ALA A 17 6.372 -6.189 7.463 1.00 0.00 O ATOM 200 CB ALA A 17 4.262 -8.210 8.208 1.00 0.00 C ATOM 0 H ALA A 17 3.809 -7.953 5.805 1.00 0.00 H new ATOM 0 HA ALA A 17 3.164 -6.387 7.984 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.403 -8.090 9.282 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.385 -8.831 8.024 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.142 -8.688 7.777 1.00 0.00 H new ATOM 206 N GLY A 18 4.962 -4.853 8.597 1.00 0.00 N ATOM 207 CA GLY A 18 5.991 -3.896 8.942 1.00 0.00 C ATOM 208 C GLY A 18 5.674 -2.523 8.392 1.00 0.00 C ATOM 209 O GLY A 18 5.885 -1.510 9.054 1.00 0.00 O ATOM 0 H GLY A 18 4.032 -4.624 8.948 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.091 -3.841 10.026 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.950 -4.234 8.550 1.00 0.00 H new ATOM 213 N CYS A 19 5.148 -2.496 7.177 1.00 0.00 N ATOM 214 CA CYS A 19 4.779 -1.249 6.527 1.00 0.00 C ATOM 215 C CYS A 19 3.275 -1.017 6.606 1.00 0.00 C ATOM 216 O CYS A 19 2.490 -1.966 6.625 1.00 0.00 O ATOM 217 CB CYS A 19 5.245 -1.244 5.073 1.00 0.00 C ATOM 218 SG CYS A 19 7.021 -0.882 4.860 1.00 0.00 S ATOM 0 H CYS A 19 4.966 -3.330 6.618 1.00 0.00 H new ATOM 0 HA CYS A 19 5.276 -0.434 7.053 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.028 -2.216 4.630 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.666 -0.505 4.520 1.00 0.00 H new ATOM 223 N PHE A 20 2.878 0.245 6.654 1.00 0.00 N ATOM 224 CA PHE A 20 1.469 0.598 6.737 1.00 0.00 C ATOM 225 C PHE A 20 0.978 1.230 5.441 1.00 0.00 C ATOM 226 O PHE A 20 1.745 1.871 4.721 1.00 0.00 O ATOM 227 CB PHE A 20 1.207 1.534 7.927 1.00 0.00 C ATOM 228 CG PHE A 20 2.006 2.810 7.926 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.586 3.909 7.192 1.00 0.00 C ATOM 230 CD2 PHE A 20 3.160 2.919 8.685 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.305 5.087 7.208 1.00 0.00 C ATOM 232 CE2 PHE A 20 3.881 4.097 8.709 1.00 0.00 C ATOM 233 CZ PHE A 20 3.454 5.182 7.968 1.00 0.00 C ATOM 0 H PHE A 20 3.513 1.043 6.637 1.00 0.00 H new ATOM 0 HA PHE A 20 0.908 -0.323 6.894 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.147 1.788 7.943 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.419 0.992 8.849 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.685 3.842 6.600 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.500 2.073 9.264 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.969 5.933 6.627 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.778 4.170 9.307 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.018 6.103 7.983 1.00 0.00 H new ATOM 243 N CYS A 21 -0.303 1.045 5.159 1.00 0.00 N ATOM 244 CA CYS A 21 -0.918 1.600 3.964 1.00 0.00 C ATOM 245 C CYS A 21 -1.373 3.029 4.245 1.00 0.00 C ATOM 246 O CYS A 21 -2.189 3.261 5.139 1.00 0.00 O ATOM 247 CB CYS A 21 -2.108 0.732 3.522 1.00 0.00 C ATOM 248 SG CYS A 21 -3.049 1.419 2.120 1.00 0.00 S ATOM 0 H CYS A 21 -0.941 0.510 5.748 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.187 1.611 3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.741 -0.257 3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.782 0.600 4.368 1.00 0.00 H new ATOM 253 N LEU A 22 -0.837 3.985 3.498 1.00 0.00 N ATOM 254 CA LEU A 22 -1.188 5.381 3.686 1.00 0.00 C ATOM 255 C LEU A 22 -1.973 5.900 2.486 1.00 0.00 C ATOM 256 O LEU A 22 -1.495 5.842 1.353 1.00 0.00 O ATOM 257 CB LEU A 22 0.082 6.212 3.880 1.00 0.00 C ATOM 258 CG LEU A 22 -0.144 7.671 4.276 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.782 7.753 5.653 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.170 8.432 4.245 1.00 0.00 C ATOM 0 H LEU A 22 -0.157 3.816 2.756 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.814 5.469 4.574 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.694 5.736 4.646 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.656 6.189 2.954 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.824 8.129 3.558 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.937 8.798 5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.741 7.236 5.641 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.126 7.284 6.386 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.996 9.470 4.529 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.871 7.977 4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.588 8.396 3.239 1.00 0.00 H new ATOM 272 N PRO A 23 -3.191 6.411 2.718 1.00 0.00 N ATOM 273 CA PRO A 23 -4.043 6.939 1.649 1.00 0.00 C ATOM 274 C PRO A 23 -3.447 8.176 0.978 1.00 0.00 C ATOM 275 O PRO A 23 -3.040 9.128 1.645 1.00 0.00 O ATOM 276 CB PRO A 23 -5.351 7.292 2.364 1.00 0.00 C ATOM 277 CG PRO A 23 -4.976 7.456 3.797 1.00 0.00 C ATOM 278 CD PRO A 23 -3.835 6.510 4.037 1.00 0.00 C ATOM 0 HA PRO A 23 -4.168 6.216 0.843 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.785 8.208 1.963 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.094 6.505 2.238 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.682 8.484 4.008 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.818 7.225 4.450 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.148 6.892 4.792 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.185 5.539 4.387 1.00 0.00 H new ATOM 286 N VAL A 24 -3.409 8.150 -0.346 1.00 0.00 N ATOM 287 CA VAL A 24 -2.882 9.255 -1.132 1.00 0.00 C ATOM 288 C VAL A 24 -4.037 10.101 -1.662 1.00 0.00 C ATOM 289 O VAL A 24 -3.867 11.263 -2.025 1.00 0.00 O ATOM 290 CB VAL A 24 -2.009 8.750 -2.309 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.861 8.198 -3.445 1.00 0.00 C ATOM 292 CG2 VAL A 24 -1.085 9.851 -2.809 1.00 0.00 C ATOM 0 H VAL A 24 -3.742 7.364 -0.904 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.248 9.861 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.395 7.931 -1.934 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.213 7.854 -4.251 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.459 7.364 -3.079 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.521 8.981 -3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.482 9.473 -3.635 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.680 10.698 -3.152 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.430 10.172 -1.999 1.00 0.00 H new ATOM 302 N GLY A 25 -5.214 9.490 -1.703 1.00 0.00 N ATOM 303 CA GLY A 25 -6.392 10.174 -2.185 1.00 0.00 C ATOM 304 C GLY A 25 -7.604 9.887 -1.327 1.00 0.00 C ATOM 305 O GLY A 25 -7.530 9.944 -0.104 1.00 0.00 O ATOM 0 H GLY A 25 -5.371 8.526 -1.408 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.206 11.248 -2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.594 9.869 -3.212 1.00 0.00 H new ATOM 309 N ILE A 26 -8.722 9.570 -1.968 1.00 0.00 N ATOM 310 CA ILE A 26 -9.952 9.274 -1.245 1.00 0.00 C ATOM 311 C ILE A 26 -9.933 7.859 -0.686 1.00 0.00 C ATOM 312 O ILE A 26 -10.369 7.616 0.436 1.00 0.00 O ATOM 313 CB ILE A 26 -11.202 9.465 -2.134 1.00 0.00 C ATOM 314 CG1 ILE A 26 -11.051 8.710 -3.462 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.444 10.946 -2.382 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.284 8.764 -4.339 1.00 0.00 C ATOM 0 H ILE A 26 -8.802 9.511 -2.983 1.00 0.00 H new ATOM 0 HA ILE A 26 -10.008 9.982 -0.418 1.00 0.00 H new ATOM 0 HB ILE A 26 -12.065 9.052 -1.611 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.207 9.126 -4.012 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.812 7.668 -3.251 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.327 11.070 -3.009 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.601 11.453 -1.430 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.578 11.377 -2.885 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -12.101 8.209 -5.259 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -13.127 8.321 -3.809 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.513 9.802 -4.581 1.00 0.00 H new ATOM 328 N VAL A 27 -9.423 6.929 -1.478 1.00 0.00 N ATOM 329 CA VAL A 27 -9.346 5.537 -1.065 1.00 0.00 C ATOM 330 C VAL A 27 -7.994 4.934 -1.426 1.00 0.00 C ATOM 331 O VAL A 27 -7.474 4.087 -0.705 1.00 0.00 O ATOM 332 CB VAL A 27 -10.472 4.676 -1.690 1.00 0.00 C ATOM 333 CG1 VAL A 27 -11.825 5.040 -1.098 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.500 4.825 -3.206 1.00 0.00 C ATOM 0 H VAL A 27 -9.056 7.113 -2.412 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.472 5.530 0.018 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.261 3.633 -1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.599 4.422 -1.553 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.809 4.868 -0.022 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.037 6.091 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.300 4.210 -3.617 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.675 5.869 -3.466 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.545 4.503 -3.621 1.00 0.00 H new ATOM 344 N ALA A 28 -7.431 5.376 -2.546 1.00 0.00 N ATOM 345 CA ALA A 28 -6.140 4.874 -3.005 1.00 0.00 C ATOM 346 C ALA A 28 -5.002 5.460 -2.184 1.00 0.00 C ATOM 347 O ALA A 28 -5.129 6.555 -1.635 1.00 0.00 O ATOM 348 CB ALA A 28 -5.936 5.199 -4.477 1.00 0.00 C ATOM 0 H ALA A 28 -7.849 6.081 -3.153 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.137 3.792 -2.875 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.968 4.818 -4.803 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.727 4.733 -5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.967 6.279 -4.619 1.00 0.00 H new ATOM 354 N GLY A 29 -3.895 4.735 -2.111 1.00 0.00 N ATOM 355 CA GLY A 29 -2.745 5.195 -1.366 1.00 0.00 C ATOM 356 C GLY A 29 -1.492 4.414 -1.703 1.00 0.00 C ATOM 357 O GLY A 29 -1.433 3.737 -2.733 1.00 0.00 O ATOM 0 H GLY A 29 -3.774 3.827 -2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.579 6.252 -1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.948 5.109 -0.299 1.00 0.00 H new ATOM 361 N VAL A 30 -0.500 4.497 -0.830 1.00 0.00 N ATOM 362 CA VAL A 30 0.763 3.793 -1.014 1.00 0.00 C ATOM 363 C VAL A 30 1.313 3.330 0.320 1.00 0.00 C ATOM 364 O VAL A 30 1.023 3.914 1.367 1.00 0.00 O ATOM 365 CB VAL A 30 1.846 4.649 -1.711 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.462 4.970 -3.148 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.124 5.925 -0.929 1.00 0.00 C ATOM 0 H VAL A 30 -0.546 5.052 0.024 1.00 0.00 H new ATOM 0 HA VAL A 30 0.535 2.945 -1.659 1.00 0.00 H new ATOM 0 HB VAL A 30 2.762 4.059 -1.735 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.245 5.573 -3.608 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.342 4.043 -3.708 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.524 5.525 -3.159 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.889 6.507 -1.442 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.209 6.513 -0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.473 5.670 0.072 1.00 0.00 H new ATOM 377 N CYS A 31 2.100 2.276 0.278 1.00 0.00 N ATOM 378 CA CYS A 31 2.696 1.727 1.470 1.00 0.00 C ATOM 379 C CYS A 31 3.828 2.600 1.974 1.00 0.00 C ATOM 380 O CYS A 31 4.561 3.201 1.193 1.00 0.00 O ATOM 381 CB CYS A 31 3.204 0.333 1.185 1.00 0.00 C ATOM 382 SG CYS A 31 1.879 -0.853 0.843 1.00 0.00 S ATOM 0 H CYS A 31 2.342 1.780 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 31 1.934 1.688 2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.881 0.367 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.785 -0.017 2.039 1.00 0.00 H new ATOM 387 N VAL A 32 3.963 2.674 3.283 1.00 0.00 N ATOM 388 CA VAL A 32 5.001 3.479 3.901 1.00 0.00 C ATOM 389 C VAL A 32 5.685 2.695 5.013 1.00 0.00 C ATOM 390 O VAL A 32 5.043 1.888 5.689 1.00 0.00 O ATOM 391 CB VAL A 32 4.412 4.764 4.499 1.00 0.00 C ATOM 392 CG1 VAL A 32 5.505 5.650 5.074 1.00 0.00 C ATOM 393 CG2 VAL A 32 3.578 5.519 3.477 1.00 0.00 C ATOM 0 H VAL A 32 3.362 2.183 3.945 1.00 0.00 H new ATOM 0 HA VAL A 32 5.725 3.738 3.128 1.00 0.00 H new ATOM 0 HB VAL A 32 3.750 4.475 5.315 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.059 6.553 5.491 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.035 5.111 5.859 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.206 5.922 4.285 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.176 6.424 3.933 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.203 5.789 2.625 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.757 4.887 3.139 1.00 0.00 H new TER 403 VAL A 32