USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 200 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 12 CYS SG : rot -163:sc= -0.0391 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= -2.82! USER MOD Set 1.3: A 28 HIS : no HD1:sc= 0.571 K(o=-4.2,f=-11) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -1.88 K(o=-4.2,f=-11) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= 1.19 (180deg=0.139) USER MOD Single : A 14 GLN : amide:sc= -0.425 K(o=-0.43,f=-2.6!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0106 USER MOD Single : A 19 SER OG : rot 100:sc= -0.617 USER MOD Single : A 22 LYS NZ :NH3+ -123:sc=-0.00223 (180deg=-0.748) USER MOD Single : A 24 ASN : amide:sc= -0.17 K(o=-0.17,f=-0.93) USER MOD Single : A 26 ASN : amide:sc= -0.238 K(o=-0.24,f=-2.6) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= -0.249 (180deg=-0.249) USER MOD Single : A 33 THR OG1 : rot -52:sc= 0.797 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.367 -8.462 -6.106 1.00 0.00 N ATOM 89 CA PRO A 9 -8.221 -8.371 -7.562 1.00 0.00 C ATOM 90 C PRO A 9 -7.091 -7.433 -7.974 1.00 0.00 C ATOM 91 O PRO A 9 -6.280 -7.766 -8.839 1.00 0.00 O ATOM 92 CB PRO A 9 -9.571 -7.815 -8.020 1.00 0.00 C ATOM 93 CG PRO A 9 -10.095 -7.072 -6.839 1.00 0.00 C ATOM 94 CD PRO A 9 -9.602 -7.817 -5.629 1.00 0.00 C ATOM 0 HA PRO A 9 -7.968 -9.333 -8.007 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.457 -7.158 -8.882 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.249 -8.615 -8.317 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.738 -6.042 -6.836 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.184 -7.031 -6.855 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.407 -7.144 -4.794 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.331 -8.550 -5.284 1.00 0.00 H new ATOM 102 N TYR A 10 -7.044 -6.262 -7.350 1.00 0.00 N ATOM 103 CA TYR A 10 -6.014 -5.275 -7.654 1.00 0.00 C ATOM 104 C TYR A 10 -4.671 -5.690 -7.061 1.00 0.00 C ATOM 105 O TYR A 10 -4.571 -6.001 -5.875 1.00 0.00 O ATOM 106 CB TYR A 10 -6.420 -3.902 -7.116 1.00 0.00 C ATOM 107 CG TYR A 10 -7.779 -3.442 -7.593 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.936 -3.814 -6.920 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.906 -2.634 -8.716 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.179 -3.396 -7.352 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.145 -2.210 -9.155 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.279 -2.595 -8.470 1.00 0.00 C ATOM 113 OH TYR A 10 -11.516 -2.175 -8.904 1.00 0.00 O ATOM 0 H TYR A 10 -7.707 -5.972 -6.631 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.910 -5.217 -8.737 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.418 -3.933 -6.026 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.672 -3.168 -7.415 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.862 -4.441 -6.044 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.020 -2.332 -9.255 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.068 -3.695 -6.817 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.226 -1.581 -10.029 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.410 -1.617 -9.703 1.00 0.00 H new ATOM 123 N LYS A 11 -3.638 -5.690 -7.898 1.00 0.00 N ATOM 124 CA LYS A 11 -2.299 -6.064 -7.459 1.00 0.00 C ATOM 125 C LYS A 11 -1.309 -4.930 -7.707 1.00 0.00 C ATOM 126 O LYS A 11 -1.471 -4.144 -8.640 1.00 0.00 O ATOM 127 CB LYS A 11 -1.835 -7.327 -8.188 1.00 0.00 C ATOM 128 CG LYS A 11 -2.503 -8.597 -7.689 1.00 0.00 C ATOM 129 CD LYS A 11 -3.950 -8.683 -8.147 1.00 0.00 C ATOM 130 CE LYS A 11 -4.459 -10.116 -8.121 1.00 0.00 C ATOM 131 NZ LYS A 11 -5.498 -10.355 -9.160 1.00 0.00 N ATOM 0 H LYS A 11 -3.703 -5.435 -8.884 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.337 -6.263 -6.388 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.035 -7.216 -9.254 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.755 -7.426 -8.075 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.953 -9.465 -8.052 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.463 -8.627 -6.600 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.574 -8.063 -7.504 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.037 -8.283 -9.157 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.625 -10.800 -8.277 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.872 -10.337 -7.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.117 -11.135 -8.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.065 -9.493 -9.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.039 -10.605 -10.059 1.00 0.00 H new ATOM 145 N CYS A 12 -0.283 -4.852 -6.865 1.00 0.00 N ATOM 146 CA CYS A 12 0.733 -3.815 -6.993 1.00 0.00 C ATOM 147 C CYS A 12 1.792 -4.214 -8.017 1.00 0.00 C ATOM 148 O CYS A 12 2.346 -5.313 -7.978 1.00 0.00 O ATOM 149 CB CYS A 12 1.393 -3.549 -5.638 1.00 0.00 C ATOM 150 SG CYS A 12 2.613 -2.196 -5.658 1.00 0.00 S ATOM 0 H CYS A 12 -0.134 -5.495 -6.087 1.00 0.00 H new ATOM 0 HA CYS A 12 0.245 -2.903 -7.338 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.618 -3.314 -4.908 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.884 -4.462 -5.300 1.00 0.00 H new ATOM 0 HG CYS A 12 3.370 -2.279 -4.605 1.00 0.00 H new ATOM 155 N PRO A 13 2.080 -3.301 -8.956 1.00 0.00 N ATOM 156 CA PRO A 13 3.074 -3.534 -10.008 1.00 0.00 C ATOM 157 C PRO A 13 4.498 -3.567 -9.463 1.00 0.00 C ATOM 158 O PRO A 13 5.449 -3.819 -10.202 1.00 0.00 O ATOM 159 CB PRO A 13 2.887 -2.338 -10.945 1.00 0.00 C ATOM 160 CG PRO A 13 2.313 -1.268 -10.082 1.00 0.00 C ATOM 161 CD PRO A 13 1.459 -1.971 -9.064 1.00 0.00 C ATOM 0 HA PRO A 13 2.934 -4.499 -10.494 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.835 -2.027 -11.384 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.218 -2.582 -11.770 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.102 -0.692 -9.599 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.721 -0.567 -10.671 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.461 -1.448 -8.108 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.420 -2.038 -9.388 1.00 0.00 H new ATOM 169 N GLN A 14 4.637 -3.310 -8.166 1.00 0.00 N ATOM 170 CA GLN A 14 5.946 -3.310 -7.524 1.00 0.00 C ATOM 171 C GLN A 14 6.108 -4.527 -6.619 1.00 0.00 C ATOM 172 O GLN A 14 6.943 -5.396 -6.873 1.00 0.00 O ATOM 173 CB GLN A 14 6.139 -2.027 -6.713 1.00 0.00 C ATOM 174 CG GLN A 14 5.940 -0.758 -7.525 1.00 0.00 C ATOM 175 CD GLN A 14 7.185 -0.353 -8.288 1.00 0.00 C ATOM 176 OE1 GLN A 14 7.881 -1.195 -8.856 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.473 0.943 -8.306 1.00 0.00 N ATOM 0 H GLN A 14 3.860 -3.099 -7.540 1.00 0.00 H new ATOM 0 HA GLN A 14 6.706 -3.356 -8.304 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.439 -2.027 -5.877 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.143 -2.023 -6.289 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.120 -0.906 -8.228 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.647 0.053 -6.859 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.868 1.607 -7.822 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.299 1.275 -8.804 1.00 0.00 H new ATOM 186 N CYS A 15 5.305 -4.584 -5.562 1.00 0.00 N ATOM 187 CA CYS A 15 5.359 -5.693 -4.618 1.00 0.00 C ATOM 188 C CYS A 15 4.146 -6.605 -4.780 1.00 0.00 C ATOM 189 O CYS A 15 3.317 -6.401 -5.667 1.00 0.00 O ATOM 190 CB CYS A 15 5.428 -5.167 -3.183 1.00 0.00 C ATOM 191 SG CYS A 15 3.893 -4.372 -2.608 1.00 0.00 S ATOM 0 H CYS A 15 4.608 -3.874 -5.338 1.00 0.00 H new ATOM 0 HA CYS A 15 6.258 -6.273 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.668 -5.994 -2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.246 -4.450 -3.109 1.00 0.00 H new ATOM 0 HG CYS A 15 4.049 -3.961 -1.384 1.00 0.00 H new ATOM 196 N SER A 16 4.049 -7.610 -3.915 1.00 0.00 N ATOM 197 CA SER A 16 2.939 -8.555 -3.964 1.00 0.00 C ATOM 198 C SER A 16 1.742 -8.028 -3.179 1.00 0.00 C ATOM 199 O SER A 16 0.960 -8.800 -2.623 1.00 0.00 O ATOM 200 CB SER A 16 3.372 -9.912 -3.405 1.00 0.00 C ATOM 201 OG SER A 16 3.822 -9.792 -2.067 1.00 0.00 O ATOM 0 H SER A 16 4.725 -7.791 -3.173 1.00 0.00 H new ATOM 0 HA SER A 16 2.643 -8.677 -5.006 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.537 -10.611 -3.450 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.168 -10.327 -4.024 1.00 0.00 H new ATOM 0 HG SER A 16 4.091 -10.673 -1.732 1.00 0.00 H new ATOM 207 N TYR A 17 1.605 -6.707 -3.138 1.00 0.00 N ATOM 208 CA TYR A 17 0.505 -6.075 -2.419 1.00 0.00 C ATOM 209 C TYR A 17 -0.769 -6.080 -3.259 1.00 0.00 C ATOM 210 O TYR A 17 -0.747 -5.740 -4.441 1.00 0.00 O ATOM 211 CB TYR A 17 0.874 -4.639 -2.040 1.00 0.00 C ATOM 212 CG TYR A 17 -0.281 -3.848 -1.469 1.00 0.00 C ATOM 213 CD1 TYR A 17 -0.560 -3.872 -0.108 1.00 0.00 C ATOM 214 CD2 TYR A 17 -1.094 -3.076 -2.291 1.00 0.00 C ATOM 215 CE1 TYR A 17 -1.614 -3.151 0.418 1.00 0.00 C ATOM 216 CE2 TYR A 17 -2.150 -2.351 -1.773 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.406 -2.392 -0.418 1.00 0.00 C ATOM 218 OH TYR A 17 -3.457 -1.672 0.102 1.00 0.00 O ATOM 0 H TYR A 17 2.242 -6.053 -3.594 1.00 0.00 H new ATOM 0 HA TYR A 17 0.322 -6.648 -1.510 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.684 -4.661 -1.311 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.254 -4.125 -2.923 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.058 -4.465 0.550 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.897 -3.042 -3.352 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.817 -3.181 1.478 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.772 -1.756 -2.425 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.913 -1.191 -0.620 1.00 0.00 H new ATOM 228 N ALA A 18 -1.878 -6.468 -2.637 1.00 0.00 N ATOM 229 CA ALA A 18 -3.162 -6.515 -3.325 1.00 0.00 C ATOM 230 C ALA A 18 -4.266 -5.905 -2.469 1.00 0.00 C ATOM 231 O ALA A 18 -4.369 -6.190 -1.276 1.00 0.00 O ATOM 232 CB ALA A 18 -3.510 -7.949 -3.695 1.00 0.00 C ATOM 0 H ALA A 18 -1.913 -6.754 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.079 -5.926 -4.238 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.471 -7.969 -4.208 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.739 -8.353 -4.352 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.569 -8.554 -2.790 1.00 0.00 H new ATOM 238 N SER A 19 -5.090 -5.063 -3.085 1.00 0.00 N ATOM 239 CA SER A 19 -6.184 -4.408 -2.377 1.00 0.00 C ATOM 240 C SER A 19 -7.503 -4.601 -3.119 1.00 0.00 C ATOM 241 O SER A 19 -7.521 -4.809 -4.332 1.00 0.00 O ATOM 242 CB SER A 19 -5.892 -2.916 -2.212 1.00 0.00 C ATOM 243 OG SER A 19 -7.077 -2.193 -1.927 1.00 0.00 O ATOM 0 H SER A 19 -5.021 -4.818 -4.073 1.00 0.00 H new ATOM 0 HA SER A 19 -6.271 -4.865 -1.391 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.171 -2.770 -1.408 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.436 -2.529 -3.123 1.00 0.00 H new ATOM 0 HG SER A 19 -7.129 -2.017 -0.964 1.00 0.00 H new ATOM 249 N ALA A 20 -8.606 -4.531 -2.381 1.00 0.00 N ATOM 250 CA ALA A 20 -9.930 -4.695 -2.968 1.00 0.00 C ATOM 251 C ALA A 20 -10.397 -3.408 -3.638 1.00 0.00 C ATOM 252 O ALA A 20 -11.222 -3.437 -4.552 1.00 0.00 O ATOM 253 CB ALA A 20 -10.928 -5.131 -1.905 1.00 0.00 C ATOM 0 H ALA A 20 -8.609 -4.362 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.868 -5.470 -3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.913 -5.250 -2.357 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.610 -6.080 -1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.978 -4.376 -1.121 1.00 0.00 H new ATOM 259 N ILE A 21 -9.865 -2.280 -3.179 1.00 0.00 N ATOM 260 CA ILE A 21 -10.227 -0.983 -3.736 1.00 0.00 C ATOM 261 C ILE A 21 -9.086 -0.401 -4.563 1.00 0.00 C ATOM 262 O ILE A 21 -7.939 -0.360 -4.117 1.00 0.00 O ATOM 263 CB ILE A 21 -10.607 0.018 -2.629 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.782 -0.517 -1.808 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.949 1.372 -3.234 1.00 0.00 C ATOM 266 CD1 ILE A 21 -11.806 -0.006 -0.384 1.00 0.00 C ATOM 0 H ILE A 21 -9.182 -2.239 -2.423 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.091 -1.146 -4.380 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.752 0.144 -1.965 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.714 -0.241 -2.300 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.739 -1.606 -1.794 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.216 2.069 -2.439 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.086 1.756 -3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.791 1.263 -3.918 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.665 -0.426 0.139 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -10.890 -0.305 0.125 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -11.880 1.081 -0.389 1.00 0.00 H new ATOM 278 N LYS A 22 -9.408 0.051 -5.770 1.00 0.00 N ATOM 279 CA LYS A 22 -8.411 0.634 -6.660 1.00 0.00 C ATOM 280 C LYS A 22 -7.712 1.816 -5.995 1.00 0.00 C ATOM 281 O LYS A 22 -6.488 1.929 -6.038 1.00 0.00 O ATOM 282 CB LYS A 22 -9.066 1.086 -7.967 1.00 0.00 C ATOM 283 CG LYS A 22 -8.122 1.830 -8.896 1.00 0.00 C ATOM 284 CD LYS A 22 -7.396 0.878 -9.832 1.00 0.00 C ATOM 285 CE LYS A 22 -6.089 0.390 -9.226 1.00 0.00 C ATOM 286 NZ LYS A 22 -5.306 -0.435 -10.188 1.00 0.00 N ATOM 0 H LYS A 22 -10.352 0.025 -6.155 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.665 -0.130 -6.879 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.460 0.213 -8.487 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.915 1.729 -7.735 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.684 2.558 -9.480 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.394 2.388 -8.306 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.037 0.024 -10.053 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.195 1.380 -10.779 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.492 1.246 -8.912 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.300 -0.197 -8.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.121 -1.370 -9.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.847 -0.548 -11.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.403 0.037 -10.395 1.00 0.00 H new ATOM 300 N ALA A 23 -8.499 2.692 -5.378 1.00 0.00 N ATOM 301 CA ALA A 23 -7.955 3.862 -4.701 1.00 0.00 C ATOM 302 C ALA A 23 -6.901 3.462 -3.675 1.00 0.00 C ATOM 303 O ALA A 23 -5.841 4.081 -3.586 1.00 0.00 O ATOM 304 CB ALA A 23 -9.071 4.651 -4.033 1.00 0.00 C ATOM 0 H ALA A 23 -9.515 2.613 -5.333 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.475 4.493 -5.449 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.650 5.522 -3.531 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.788 4.977 -4.787 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.576 4.020 -3.302 1.00 0.00 H new ATOM 310 N ASN A 24 -7.198 2.423 -2.901 1.00 0.00 N ATOM 311 CA ASN A 24 -6.276 1.941 -1.880 1.00 0.00 C ATOM 312 C ASN A 24 -4.892 1.689 -2.472 1.00 0.00 C ATOM 313 O ASN A 24 -3.882 2.143 -1.933 1.00 0.00 O ATOM 314 CB ASN A 24 -6.812 0.657 -1.244 1.00 0.00 C ATOM 315 CG ASN A 24 -7.687 0.931 -0.037 1.00 0.00 C ATOM 316 OD1 ASN A 24 -8.787 1.470 -0.164 1.00 0.00 O ATOM 317 ND2 ASN A 24 -7.202 0.561 1.142 1.00 0.00 N ATOM 0 H ASN A 24 -8.071 1.899 -2.962 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.189 2.710 -1.112 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.385 0.099 -1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.975 0.025 -0.947 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.746 0.720 1.990 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.285 0.117 1.200 1.00 0.00 H new ATOM 324 N LEU A 25 -4.854 0.964 -3.584 1.00 0.00 N ATOM 325 CA LEU A 25 -3.594 0.653 -4.251 1.00 0.00 C ATOM 326 C LEU A 25 -2.912 1.923 -4.748 1.00 0.00 C ATOM 327 O LEU A 25 -1.725 2.137 -4.506 1.00 0.00 O ATOM 328 CB LEU A 25 -3.837 -0.301 -5.422 1.00 0.00 C ATOM 329 CG LEU A 25 -2.666 -0.490 -6.388 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.413 -0.904 -5.633 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.014 -1.519 -7.453 1.00 0.00 C ATOM 0 H LEU A 25 -5.680 0.580 -4.043 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.937 0.171 -3.527 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.111 -1.276 -5.019 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.694 0.062 -5.989 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.470 0.462 -6.882 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.591 -1.034 -6.336 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.153 -0.132 -4.909 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.596 -1.844 -5.112 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.169 -1.640 -8.131 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.238 -2.474 -6.977 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.885 -1.181 -8.015 1.00 0.00 H new ATOM 343 N ASN A 26 -3.672 2.764 -5.442 1.00 0.00 N ATOM 344 CA ASN A 26 -3.141 4.015 -5.972 1.00 0.00 C ATOM 345 C ASN A 26 -2.255 4.709 -4.942 1.00 0.00 C ATOM 346 O ASN A 26 -1.141 5.133 -5.251 1.00 0.00 O ATOM 347 CB ASN A 26 -4.284 4.944 -6.386 1.00 0.00 C ATOM 348 CG ASN A 26 -5.001 4.460 -7.631 1.00 0.00 C ATOM 349 OD1 ASN A 26 -4.696 3.390 -8.160 1.00 0.00 O ATOM 350 ND2 ASN A 26 -5.959 5.247 -8.106 1.00 0.00 N ATOM 0 H ASN A 26 -4.657 2.602 -5.651 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.536 3.782 -6.848 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.998 5.024 -5.567 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.889 5.944 -6.563 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.476 4.974 -8.942 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.178 6.125 -7.635 1.00 0.00 H new ATOM 357 N VAL A 27 -2.756 4.820 -3.716 1.00 0.00 N ATOM 358 CA VAL A 27 -2.010 5.461 -2.640 1.00 0.00 C ATOM 359 C VAL A 27 -0.793 4.631 -2.245 1.00 0.00 C ATOM 360 O VAL A 27 0.281 5.171 -1.981 1.00 0.00 O ATOM 361 CB VAL A 27 -2.893 5.680 -1.398 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.085 6.307 -0.272 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.097 6.542 -1.745 1.00 0.00 C ATOM 0 H VAL A 27 -3.676 4.474 -3.443 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.680 6.429 -3.017 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.256 4.710 -1.057 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.726 6.454 0.597 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.259 5.648 -0.006 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.691 7.269 -0.599 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.710 6.686 -0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.757 7.510 -2.113 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.688 6.048 -2.516 1.00 0.00 H new ATOM 373 N HIS A 28 -0.969 3.314 -2.208 1.00 0.00 N ATOM 374 CA HIS A 28 0.115 2.408 -1.846 1.00 0.00 C ATOM 375 C HIS A 28 1.342 2.654 -2.719 1.00 0.00 C ATOM 376 O HIS A 28 2.478 2.491 -2.271 1.00 0.00 O ATOM 377 CB HIS A 28 -0.339 0.955 -1.983 1.00 0.00 C ATOM 378 CG HIS A 28 0.770 -0.038 -1.819 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.111 -0.591 -0.603 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.617 -0.578 -2.727 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.121 -1.427 -0.770 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.446 -1.437 -2.050 1.00 0.00 N ATOM 0 H HIS A 28 -1.852 2.851 -2.424 1.00 0.00 H new ATOM 0 HA HIS A 28 0.385 2.600 -0.807 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.110 0.752 -1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.797 0.817 -2.962 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.637 -0.371 -3.787 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.599 -2.004 0.008 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.192 -1.993 -2.468 1.00 0.00 H new ATOM 390 N LEU A 29 1.106 3.046 -3.966 1.00 0.00 N ATOM 391 CA LEU A 29 2.193 3.314 -4.902 1.00 0.00 C ATOM 392 C LEU A 29 2.930 4.596 -4.528 1.00 0.00 C ATOM 393 O LEU A 29 4.158 4.658 -4.591 1.00 0.00 O ATOM 394 CB LEU A 29 1.649 3.422 -6.328 1.00 0.00 C ATOM 395 CG LEU A 29 0.998 2.160 -6.896 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.107 2.524 -7.875 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.041 1.280 -7.569 1.00 0.00 C ATOM 0 H LEU A 29 0.172 3.185 -4.353 1.00 0.00 H new ATOM 0 HA LEU A 29 2.897 2.484 -4.850 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.916 4.228 -6.356 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.468 3.712 -6.987 1.00 0.00 H new ATOM 0 HG LEU A 29 0.555 1.600 -6.072 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.559 1.614 -8.269 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.867 3.114 -7.363 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.312 3.106 -8.696 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.561 0.386 -7.968 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.513 1.832 -8.382 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.798 0.991 -6.840 1.00 0.00 H new ATOM 409 N ARG A 30 2.173 5.615 -4.137 1.00 0.00 N ATOM 410 CA ARG A 30 2.754 6.895 -3.752 1.00 0.00 C ATOM 411 C ARG A 30 4.031 6.690 -2.942 1.00 0.00 C ATOM 412 O ARG A 30 4.905 7.557 -2.909 1.00 0.00 O ATOM 413 CB ARG A 30 1.748 7.713 -2.940 1.00 0.00 C ATOM 414 CG ARG A 30 0.591 8.249 -3.766 1.00 0.00 C ATOM 415 CD ARG A 30 -0.580 8.657 -2.886 1.00 0.00 C ATOM 416 NE ARG A 30 -1.852 8.585 -3.600 1.00 0.00 N ATOM 417 CZ ARG A 30 -2.931 9.276 -3.251 1.00 0.00 C ATOM 418 NH1 ARG A 30 -2.892 10.088 -2.203 1.00 0.00 N ATOM 419 NH2 ARG A 30 -4.052 9.157 -3.951 1.00 0.00 N ATOM 0 H ARG A 30 1.155 5.579 -4.078 1.00 0.00 H new ATOM 0 HA ARG A 30 3.004 7.440 -4.662 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.352 7.092 -2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.267 8.549 -2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.926 9.107 -4.349 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.266 7.488 -4.476 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.619 8.009 -2.010 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.425 9.673 -2.524 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.915 7.970 -4.411 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.032 10.183 -1.663 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.722 10.618 -1.937 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.086 8.534 -4.758 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.880 9.688 -3.682 1.00 0.00 H new ATOM 433 N LYS A 31 4.132 5.538 -2.288 1.00 0.00 N ATOM 434 CA LYS A 31 5.302 5.217 -1.478 1.00 0.00 C ATOM 435 C LYS A 31 6.356 4.492 -2.308 1.00 0.00 C ATOM 436 O LYS A 31 7.556 4.706 -2.131 1.00 0.00 O ATOM 437 CB LYS A 31 4.897 4.355 -0.280 1.00 0.00 C ATOM 438 CG LYS A 31 3.852 5.003 0.610 1.00 0.00 C ATOM 439 CD LYS A 31 3.051 3.964 1.377 1.00 0.00 C ATOM 440 CE LYS A 31 1.926 4.604 2.175 1.00 0.00 C ATOM 441 NZ LYS A 31 0.670 4.704 1.381 1.00 0.00 N ATOM 0 H LYS A 31 3.417 4.810 -2.303 1.00 0.00 H new ATOM 0 HA LYS A 31 5.731 6.152 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.513 3.402 -0.643 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.783 4.136 0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.340 5.679 1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.178 5.607 0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.635 3.236 0.680 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.712 3.419 2.051 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.741 4.018 3.075 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.231 5.599 2.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.073 5.146 1.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.840 5.284 0.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.365 3.752 1.093 1.00 0.00 H new ATOM 455 N HIS A 32 5.901 3.633 -3.215 1.00 0.00 N ATOM 456 CA HIS A 32 6.805 2.877 -4.074 1.00 0.00 C ATOM 457 C HIS A 32 7.650 3.815 -4.932 1.00 0.00 C ATOM 458 O HIS A 32 8.874 3.691 -4.985 1.00 0.00 O ATOM 459 CB HIS A 32 6.014 1.923 -4.969 1.00 0.00 C ATOM 460 CG HIS A 32 5.804 0.570 -4.362 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.837 -0.213 -3.892 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.670 -0.139 -4.149 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.348 -1.345 -3.417 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.035 -1.324 -3.561 1.00 0.00 N ATOM 0 H HIS A 32 4.911 3.443 -3.374 1.00 0.00 H new ATOM 0 HA HIS A 32 7.471 2.296 -3.436 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.044 2.367 -5.192 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.538 1.809 -5.918 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.825 0.042 -3.908 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.665 0.171 -4.396 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.924 -2.150 -2.985 1.00 0.00 H new ATOM 472 N THR A 33 6.989 4.752 -5.603 1.00 0.00 N ATOM 473 CA THR A 33 7.678 5.709 -6.460 1.00 0.00 C ATOM 474 C THR A 33 7.977 7.002 -5.710 1.00 0.00 C ATOM 475 O THR A 33 7.851 8.094 -6.262 1.00 0.00 O ATOM 476 CB THR A 33 6.849 6.037 -7.716 1.00 0.00 C ATOM 477 OG1 THR A 33 7.601 6.884 -8.592 1.00 0.00 O ATOM 478 CG2 THR A 33 5.543 6.721 -7.339 1.00 0.00 C ATOM 0 H THR A 33 5.976 4.869 -5.570 1.00 0.00 H new ATOM 0 HA THR A 33 8.615 5.243 -6.764 1.00 0.00 H new ATOM 0 HB THR A 33 6.617 5.102 -8.226 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.931 7.660 -8.093 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.975 6.943 -8.242 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.960 6.062 -6.696 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.758 7.649 -6.809 1.00 0.00 H new