USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 15 LYS NZ :NH3+ -107:sc= 0.289 (180deg=-1.78!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 164:sc= 1.34 USER MOD Single : A 20 TYR OH : rot 165:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00923 USER MOD Single : A 22 ASN : amide:sc= -0.297 K(o=-0.3,f=-5.8!) USER MOD Single : A 24 CYS SG : rot -70:sc= 0.318 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HE2:sc= 0.125 K(o=0.13,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 10 -3.090 -6.732 -0.641 1.00 25.00 N ATOM 132 CA ASP A 10 -2.235 -6.284 -1.728 1.00 25.00 C ATOM 133 C ASP A 10 -1.005 -5.595 -1.151 1.00 25.00 C ATOM 134 O ASP A 10 -0.910 -4.366 -1.190 1.00 25.00 O ATOM 135 CB ASP A 10 -3.023 -5.319 -2.618 1.00 25.00 C ATOM 136 CG ASP A 10 -2.261 -4.888 -3.836 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.588 -5.844 -4.401 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.299 -3.774 -4.267 1.00 25.00 O ATOM 0 HA ASP A 10 -1.910 -7.135 -2.327 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.952 -5.797 -2.928 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.296 -4.438 -2.037 1.00 25.00 H new ATOM 143 N PRO A 11 -0.070 -6.370 -0.574 1.00 25.00 N ATOM 144 CA PRO A 11 1.045 -5.682 0.074 1.00 25.00 C ATOM 145 C PRO A 11 1.924 -4.942 -0.899 1.00 25.00 C ATOM 146 O PRO A 11 2.278 -5.449 -1.969 1.00 25.00 O ATOM 147 CB PRO A 11 1.801 -6.812 0.771 1.00 25.00 C ATOM 148 CG PRO A 11 1.449 -8.036 0.006 1.00 25.00 C ATOM 149 CD PRO A 11 0.015 -7.825 -0.385 1.00 25.00 C ATOM 0 HA PRO A 11 0.704 -4.905 0.758 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.876 -6.634 0.759 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.504 -6.900 1.816 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.087 -8.156 -0.869 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.569 -8.933 0.613 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.237 -8.365 -1.297 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.669 -8.171 0.390 1.00 25.00 H new ATOM 157 N VAL A 12 2.253 -3.725 -0.518 1.00 25.00 N ATOM 158 CA VAL A 12 3.093 -2.849 -1.311 1.00 25.00 C ATOM 159 C VAL A 12 3.983 -2.112 -0.330 1.00 25.00 C ATOM 160 O VAL A 12 3.703 -2.083 0.872 1.00 25.00 O ATOM 161 CB VAL A 12 2.258 -1.829 -2.135 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.505 -2.529 -3.273 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.265 -1.074 -1.239 1.00 25.00 C ATOM 0 H VAL A 12 1.942 -3.311 0.361 1.00 25.00 H new ATOM 0 HA VAL A 12 3.667 -3.432 -2.031 1.00 25.00 H new ATOM 0 HB VAL A 12 2.954 -1.109 -2.566 1.00 25.00 H new ATOM 0 HG11 VAL A 12 0.929 -1.794 -3.834 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.220 -3.014 -3.938 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.831 -3.278 -2.857 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.695 -0.368 -1.842 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.583 -1.785 -0.772 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.811 -0.533 -0.466 1.00 25.00 H new ATOM 173 N CYS A 13 5.044 -1.512 -0.836 1.00 25.00 N ATOM 174 CA CYS A 13 6.000 -0.800 -0.007 1.00 25.00 C ATOM 175 C CYS A 13 6.231 0.578 -0.602 1.00 25.00 C ATOM 176 O CYS A 13 6.482 0.711 -1.804 1.00 25.00 O ATOM 177 CB CYS A 13 7.292 -1.600 0.029 1.00 25.00 C ATOM 178 SG CYS A 13 8.610 -0.920 1.074 1.00 25.00 S ATOM 0 H CYS A 13 5.268 -1.504 -1.831 1.00 25.00 H new ATOM 0 HA CYS A 13 5.628 -0.682 1.011 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.064 -2.608 0.374 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.671 -1.690 -0.989 1.00 25.00 H new ATOM 183 N GLY A 14 6.106 1.603 0.227 1.00 25.00 N ATOM 184 CA GLY A 14 6.274 2.969 -0.240 1.00 25.00 C ATOM 185 C GLY A 14 7.725 3.401 -0.246 1.00 25.00 C ATOM 186 O GLY A 14 8.586 2.694 0.266 1.00 25.00 O ATOM 0 H GLY A 14 5.890 1.515 1.220 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.867 3.059 -1.247 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.700 3.641 0.397 1.00 25.00 H new ATOM 190 N LYS A 15 7.999 4.584 -0.783 1.00 25.00 N ATOM 191 CA LYS A 15 9.369 5.119 -0.856 1.00 25.00 C ATOM 192 C LYS A 15 9.995 5.427 0.504 1.00 25.00 C ATOM 193 O LYS A 15 11.196 5.600 0.604 1.00 25.00 O ATOM 194 CB LYS A 15 9.410 6.371 -1.739 1.00 25.00 C ATOM 195 CG LYS A 15 9.063 6.083 -3.206 1.00 25.00 C ATOM 196 CD LYS A 15 9.784 7.007 -4.184 1.00 25.00 C ATOM 197 CE LYS A 15 11.272 6.630 -4.371 1.00 25.00 C ATOM 198 NZ LYS A 15 11.462 5.256 -4.973 1.00 25.00 N ATOM 0 H LYS A 15 7.290 5.201 -1.179 1.00 25.00 H new ATOM 0 HA LYS A 15 9.969 4.323 -1.297 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.712 7.110 -1.345 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.405 6.813 -1.687 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.318 5.049 -3.437 1.00 25.00 H new ATOM 0 HG3 LYS A 15 7.987 6.185 -3.345 1.00 25.00 H new ATOM 0 HD2 LYS A 15 9.280 6.972 -5.150 1.00 25.00 H new ATOM 0 HD3 LYS A 15 9.715 8.034 -3.826 1.00 25.00 H new ATOM 0 HE2 LYS A 15 11.751 7.371 -5.011 1.00 25.00 H new ATOM 0 HE3 LYS A 15 11.776 6.670 -3.405 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 11.803 4.600 -4.241 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 10.555 4.913 -5.349 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 12.159 5.308 -5.743 1.00 25.00 H new ATOM 212 N ASP A 16 9.190 5.425 1.557 1.00 25.00 N ATOM 213 CA ASP A 16 9.712 5.585 2.922 1.00 25.00 C ATOM 214 C ASP A 16 10.054 4.217 3.518 1.00 25.00 C ATOM 215 O ASP A 16 10.333 4.099 4.703 1.00 25.00 O ATOM 216 CB ASP A 16 8.695 6.302 3.820 1.00 25.00 C ATOM 217 CG ASP A 16 8.552 7.757 3.481 1.00 25.00 C ATOM 218 OD1 ASP A 16 9.673 8.372 3.347 1.00 25.00 O ATOM 219 OD2 ASP A 16 7.505 8.303 3.338 1.00 25.00 O ATOM 0 H ASP A 16 8.177 5.316 1.501 1.00 25.00 H new ATOM 0 HA ASP A 16 10.615 6.193 2.870 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.725 5.814 3.726 1.00 25.00 H new ATOM 0 HB3 ASP A 16 9.002 6.204 4.861 1.00 25.00 H new ATOM 224 N GLY A 17 10.005 3.180 2.691 1.00 25.00 N ATOM 225 CA GLY A 17 10.371 1.841 3.123 1.00 25.00 C ATOM 226 C GLY A 17 9.308 1.120 3.925 1.00 25.00 C ATOM 227 O GLY A 17 9.542 0.022 4.403 1.00 25.00 O ATOM 0 H GLY A 17 9.714 3.243 1.715 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.610 1.243 2.243 1.00 25.00 H new ATOM 0 HA3 GLY A 17 11.279 1.903 3.723 1.00 25.00 H new ATOM 231 N LYS A 18 8.145 1.730 4.112 1.00 25.00 N ATOM 232 CA LYS A 18 7.116 1.110 4.948 1.00 25.00 C ATOM 233 C LYS A 18 6.088 0.343 4.146 1.00 25.00 C ATOM 234 O LYS A 18 5.650 0.773 3.074 1.00 25.00 O ATOM 235 CB LYS A 18 6.431 2.144 5.852 1.00 25.00 C ATOM 236 CG LYS A 18 7.397 2.932 6.797 1.00 25.00 C ATOM 237 CD LYS A 18 8.500 2.059 7.497 1.00 25.00 C ATOM 238 CE LYS A 18 7.948 0.906 8.371 1.00 25.00 C ATOM 239 NZ LYS A 18 9.042 -0.115 8.690 1.00 25.00 N ATOM 0 H LYS A 18 7.890 2.632 3.709 1.00 25.00 H new ATOM 0 HA LYS A 18 7.635 0.386 5.576 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.897 2.858 5.224 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.684 1.635 6.462 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.888 3.715 6.219 1.00 25.00 H new ATOM 0 HG3 LYS A 18 6.805 3.427 7.566 1.00 25.00 H new ATOM 0 HD2 LYS A 18 9.152 1.638 6.732 1.00 25.00 H new ATOM 0 HD3 LYS A 18 9.117 2.707 8.120 1.00 25.00 H new ATOM 0 HE2 LYS A 18 7.542 1.310 9.298 1.00 25.00 H new ATOM 0 HE3 LYS A 18 7.126 0.413 7.852 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 8.646 -0.877 9.277 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 9.411 -0.516 7.804 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 9.814 0.353 9.206 1.00 25.00 H new ATOM 253 N THR A 19 5.735 -0.810 4.690 1.00 25.00 N ATOM 254 CA THR A 19 4.771 -1.723 4.097 1.00 25.00 C ATOM 255 C THR A 19 3.347 -1.313 4.408 1.00 25.00 C ATOM 256 O THR A 19 3.008 -1.058 5.561 1.00 25.00 O ATOM 257 CB THR A 19 4.968 -3.125 4.694 1.00 25.00 C ATOM 258 OG1 THR A 19 6.332 -3.496 4.527 1.00 25.00 O ATOM 259 CG2 THR A 19 4.096 -4.160 4.014 1.00 25.00 C ATOM 0 H THR A 19 6.118 -1.144 5.574 1.00 25.00 H new ATOM 0 HA THR A 19 4.932 -1.708 3.019 1.00 25.00 H new ATOM 0 HB THR A 19 4.688 -3.090 5.747 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.541 -4.249 5.118 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.268 -5.136 4.468 1.00 25.00 H new ATOM 0 HG22 THR A 19 3.048 -3.886 4.130 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.344 -4.205 2.953 1.00 25.00 H new ATOM 267 N TYR A 20 2.509 -1.296 3.386 1.00 25.00 N ATOM 268 CA TYR A 20 1.086 -1.061 3.555 1.00 25.00 C ATOM 269 C TYR A 20 0.348 -2.323 3.148 1.00 25.00 C ATOM 270 O TYR A 20 0.719 -2.969 2.170 1.00 25.00 O ATOM 271 CB TYR A 20 0.669 0.147 2.735 1.00 25.00 C ATOM 272 CG TYR A 20 1.257 1.412 3.311 1.00 25.00 C ATOM 273 CD1 TYR A 20 0.560 2.132 4.295 1.00 25.00 C ATOM 274 CD2 TYR A 20 2.531 1.874 2.916 1.00 25.00 C ATOM 275 CE1 TYR A 20 1.117 3.301 4.873 1.00 25.00 C ATOM 276 CE2 TYR A 20 3.090 3.044 3.488 1.00 25.00 C ATOM 277 CZ TYR A 20 2.376 3.742 4.467 1.00 25.00 C ATOM 278 OH TYR A 20 2.916 4.863 5.044 1.00 25.00 O ATOM 0 H TYR A 20 2.795 -1.444 2.418 1.00 25.00 H new ATOM 0 HA TYR A 20 0.840 -0.839 4.593 1.00 25.00 H new ATOM 0 HB2 TYR A 20 0.999 0.024 1.703 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.418 0.222 2.715 1.00 25.00 H new ATOM 0 HD1 TYR A 20 -0.413 1.791 4.616 1.00 25.00 H new ATOM 0 HD2 TYR A 20 3.087 1.329 2.168 1.00 25.00 H new ATOM 0 HE1 TYR A 20 0.568 3.848 5.625 1.00 25.00 H new ATOM 0 HE2 TYR A 20 4.061 3.394 3.170 1.00 25.00 H new ATOM 0 HH TYR A 20 3.874 4.907 4.841 1.00 25.00 H new ATOM 288 N SER A 21 -0.654 -2.701 3.933 1.00 25.00 N ATOM 289 CA SER A 21 -1.373 -3.957 3.721 1.00 25.00 C ATOM 290 C SER A 21 -2.016 -4.041 2.344 1.00 25.00 C ATOM 291 O SER A 21 -1.803 -5.001 1.618 1.00 25.00 O ATOM 292 CB SER A 21 -2.441 -4.121 4.799 1.00 25.00 C ATOM 293 OG SER A 21 -1.891 -3.821 6.071 1.00 25.00 O ATOM 0 H SER A 21 -0.990 -2.155 4.726 1.00 25.00 H new ATOM 0 HA SER A 21 -0.642 -4.763 3.783 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.283 -3.461 4.592 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.826 -5.141 4.790 1.00 25.00 H new ATOM 0 HG SER A 21 -2.581 -3.926 6.759 1.00 25.00 H new ATOM 299 N ASN A 22 -2.869 -3.082 2.014 1.00 25.00 N ATOM 300 CA ASN A 22 -3.304 -2.888 0.631 1.00 25.00 C ATOM 301 C ASN A 22 -2.700 -1.597 0.049 1.00 25.00 C ATOM 302 O ASN A 22 -2.237 -0.714 0.789 1.00 25.00 O ATOM 303 CB ASN A 22 -4.834 -2.978 0.477 1.00 25.00 C ATOM 304 CG ASN A 22 -5.572 -1.936 1.264 1.00 25.00 C ATOM 305 OD1 ASN A 22 -4.986 -1.025 1.814 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.869 -2.052 1.302 1.00 25.00 N ATOM 0 H ASN A 22 -3.275 -2.425 2.681 1.00 25.00 H new ATOM 0 HA ASN A 22 -2.917 -3.714 0.035 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.093 -2.878 -0.577 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.167 -3.966 0.794 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.428 -1.364 1.806 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.325 -2.831 0.828 1.00 25.00 H new ATOM 313 N LEU A 23 -2.831 -1.435 -1.261 1.00 25.00 N ATOM 314 CA LEU A 23 -2.454 -0.192 -1.937 1.00 25.00 C ATOM 315 C LEU A 23 -3.313 0.989 -1.456 1.00 25.00 C ATOM 316 O LEU A 23 -2.904 2.138 -1.538 1.00 25.00 O ATOM 317 CB LEU A 23 -2.618 -0.376 -3.453 1.00 25.00 C ATOM 318 CG LEU A 23 -2.146 0.763 -4.379 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.635 0.980 -4.298 1.00 25.00 C ATOM 320 CD2 LEU A 23 -2.536 0.434 -5.816 1.00 25.00 C ATOM 0 H LEU A 23 -3.198 -2.153 -1.885 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.415 0.034 -1.698 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.082 -1.281 -3.739 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.674 -0.553 -3.655 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.629 1.684 -4.052 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.348 1.791 -4.967 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.359 1.237 -3.275 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.120 0.066 -4.594 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.205 1.236 -6.476 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.063 -0.501 -6.116 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -3.619 0.332 -5.885 1.00 25.00 H new ATOM 332 N CYS A 24 -4.489 0.701 -0.915 1.00 25.00 N ATOM 333 CA CYS A 24 -5.368 1.753 -0.407 1.00 25.00 C ATOM 334 C CYS A 24 -4.714 2.527 0.734 1.00 25.00 C ATOM 335 O CYS A 24 -4.751 3.754 0.757 1.00 25.00 O ATOM 336 CB CYS A 24 -6.684 1.158 0.088 1.00 25.00 C ATOM 337 SG CYS A 24 -8.041 2.364 0.169 1.00 25.00 S ATOM 0 H CYS A 24 -4.857 -0.245 -0.816 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.559 2.439 -1.232 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -6.974 0.340 -0.571 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.530 0.730 1.078 1.00 25.00 H new ATOM 0 HG CYS A 24 -7.813 3.209 1.130 1.00 25.00 H new ATOM 342 N TRP A 25 -4.102 1.827 1.678 1.00 25.00 N ATOM 343 CA TRP A 25 -3.442 2.507 2.788 1.00 25.00 C ATOM 344 C TRP A 25 -2.179 3.218 2.314 1.00 25.00 C ATOM 345 O TRP A 25 -1.844 4.274 2.829 1.00 25.00 O ATOM 346 CB TRP A 25 -3.121 1.535 3.923 1.00 25.00 C ATOM 347 CG TRP A 25 -4.355 1.008 4.601 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.761 -0.283 4.691 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.363 1.773 5.297 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.937 -0.397 5.370 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.348 0.847 5.756 1.00 25.00 C ATOM 352 CE3 TRP A 25 -5.538 3.144 5.577 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.493 1.255 6.469 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -6.690 3.559 6.294 1.00 25.00 C ATOM 355 CH2 TRP A 25 -7.659 2.605 6.726 1.00 25.00 C ATOM 0 H TRP A 25 -4.047 0.809 1.701 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.133 3.256 3.175 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.543 0.699 3.528 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.493 2.037 4.659 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.218 -1.119 4.275 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -6.430 -1.270 5.559 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -4.806 3.868 5.250 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.222 0.533 6.806 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -6.835 4.606 6.515 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -8.535 2.941 7.261 1.00 25.00 H new ATOM 366 N LEU A 26 -1.526 2.684 1.288 1.00 25.00 N ATOM 367 CA LEU A 26 -0.356 3.354 0.701 1.00 25.00 C ATOM 368 C LEU A 26 -0.790 4.705 0.124 1.00 25.00 C ATOM 369 O LEU A 26 -0.177 5.741 0.390 1.00 25.00 O ATOM 370 CB LEU A 26 0.263 2.458 -0.392 1.00 25.00 C ATOM 371 CG LEU A 26 1.510 2.890 -1.196 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.182 3.903 -2.294 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.603 3.428 -0.311 1.00 25.00 C ATOM 0 H LEU A 26 -1.777 1.800 0.845 1.00 25.00 H new ATOM 0 HA LEU A 26 0.401 3.526 1.467 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.509 1.508 0.082 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.525 2.258 -1.118 1.00 25.00 H new ATOM 0 HG LEU A 26 1.873 1.981 -1.675 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.095 4.171 -2.826 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.470 3.464 -2.993 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.747 4.797 -1.846 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.457 3.718 -0.923 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.235 4.298 0.234 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.909 2.659 0.398 1.00 25.00 H new ATOM 385 N ASN A 27 -1.873 4.686 -0.640 1.00 25.00 N ATOM 386 CA ASN A 27 -2.401 5.892 -1.269 1.00 25.00 C ATOM 387 C ASN A 27 -2.873 6.915 -0.241 1.00 25.00 C ATOM 388 O ASN A 27 -2.608 8.099 -0.382 1.00 25.00 O ATOM 389 CB ASN A 27 -3.568 5.521 -2.187 1.00 25.00 C ATOM 390 CG ASN A 27 -4.251 6.730 -2.772 1.00 25.00 C ATOM 391 OD1 ASN A 27 -5.417 6.969 -2.518 1.00 25.00 O ATOM 392 ND2 ASN A 27 -3.538 7.487 -3.561 1.00 25.00 N ATOM 0 H ASN A 27 -2.408 3.841 -0.841 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.593 6.345 -1.844 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.203 4.888 -2.995 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.295 4.934 -1.626 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -3.956 8.313 -3.990 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -2.563 7.252 -3.749 1.00 25.00 H new ATOM 399 N GLU A 28 -3.558 6.453 0.794 1.00 25.00 N ATOM 400 CA GLU A 28 -4.071 7.348 1.836 1.00 25.00 C ATOM 401 C GLU A 28 -2.940 7.994 2.634 1.00 25.00 C ATOM 402 O GLU A 28 -3.069 9.121 3.094 1.00 25.00 O ATOM 403 CB GLU A 28 -4.989 6.574 2.781 1.00 25.00 C ATOM 404 CG GLU A 28 -6.350 6.263 2.171 1.00 25.00 C ATOM 405 CD GLU A 28 -7.111 5.238 2.957 1.00 25.00 C ATOM 406 OE1 GLU A 28 -6.728 4.028 2.717 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.989 5.507 3.725 1.00 25.00 O ATOM 0 H GLU A 28 -3.774 5.467 0.940 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.631 8.143 1.343 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.503 5.641 3.066 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.130 7.152 3.695 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.936 7.180 2.112 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.214 5.906 1.150 1.00 25.00 H new ATOM 414 N ALA A 29 -1.827 7.288 2.779 1.00 25.00 N ATOM 415 CA ALA A 29 -0.668 7.822 3.489 1.00 25.00 C ATOM 416 C ALA A 29 0.112 8.815 2.609 1.00 25.00 C ATOM 417 O ALA A 29 0.957 9.556 3.099 1.00 25.00 O ATOM 418 CB ALA A 29 0.230 6.676 3.936 1.00 25.00 C ATOM 0 H ALA A 29 -1.700 6.344 2.415 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.016 8.365 4.367 1.00 25.00 H new ATOM 0 HB1 ALA A 29 1.094 7.076 4.466 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.327 6.014 4.599 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.567 6.116 3.064 1.00 25.00 H new ATOM 424 N GLY A 30 -0.184 8.825 1.315 1.00 25.00 N ATOM 425 CA GLY A 30 0.423 9.785 0.404 1.00 25.00 C ATOM 426 C GLY A 30 1.859 9.481 0.025 1.00 25.00 C ATOM 427 O GLY A 30 2.563 10.340 -0.505 1.00 25.00 O ATOM 0 H GLY A 30 -0.840 8.180 0.874 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.176 9.831 -0.505 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.384 10.774 0.861 1.00 25.00 H new ATOM 431 N VAL A 31 2.314 8.270 0.298 1.00 25.00 N ATOM 432 CA VAL A 31 3.678 7.891 -0.016 1.00 25.00 C ATOM 433 C VAL A 31 3.721 7.471 -1.464 1.00 25.00 C ATOM 434 O VAL A 31 2.833 6.777 -1.950 1.00 25.00 O ATOM 435 CB VAL A 31 4.183 6.690 0.832 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.704 6.751 0.992 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.513 6.660 2.200 1.00 25.00 C ATOM 0 H VAL A 31 1.759 7.535 0.736 1.00 25.00 H new ATOM 0 HA VAL A 31 4.316 8.748 0.199 1.00 25.00 H new ATOM 0 HB VAL A 31 3.918 5.774 0.304 1.00 25.00 H new ATOM 0 HG11 VAL A 31 6.041 5.903 1.588 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.175 6.714 0.010 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.980 7.679 1.492 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.887 5.809 2.770 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.738 7.582 2.736 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.434 6.567 2.075 1.00 25.00 H new ATOM 447 N GLY A 32 4.790 7.842 -2.139 1.00 25.00 N ATOM 448 CA GLY A 32 5.005 7.351 -3.484 1.00 25.00 C ATOM 449 C GLY A 32 5.224 5.854 -3.388 1.00 25.00 C ATOM 450 O GLY A 32 5.813 5.372 -2.416 1.00 25.00 O ATOM 0 H GLY A 32 5.512 8.471 -1.786 1.00 25.00 H new ATOM 0 HA2 GLY A 32 4.146 7.574 -4.116 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.869 7.837 -3.937 1.00 25.00 H new ATOM 454 N LEU A 33 4.750 5.117 -4.377 1.00 25.00 N ATOM 455 CA LEU A 33 4.926 3.670 -4.418 1.00 25.00 C ATOM 456 C LEU A 33 6.372 3.382 -4.794 1.00 25.00 C ATOM 457 O LEU A 33 6.966 4.132 -5.568 1.00 25.00 O ATOM 458 CB LEU A 33 3.987 3.086 -5.476 1.00 25.00 C ATOM 459 CG LEU A 33 3.970 1.568 -5.699 1.00 25.00 C ATOM 460 CD1 LEU A 33 3.561 0.815 -4.442 1.00 25.00 C ATOM 461 CD2 LEU A 33 2.992 1.266 -6.831 1.00 25.00 C ATOM 0 H LEU A 33 4.235 5.498 -5.171 1.00 25.00 H new ATOM 0 HA LEU A 33 4.696 3.222 -3.451 1.00 25.00 H new ATOM 0 HB2 LEU A 33 2.973 3.392 -5.221 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.232 3.556 -6.429 1.00 25.00 H new ATOM 0 HG LEU A 33 4.976 1.236 -5.956 1.00 25.00 H new ATOM 0 HD11 LEU A 33 3.562 -0.256 -4.643 1.00 25.00 H new ATOM 0 HD12 LEU A 33 4.267 1.034 -3.641 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.561 1.127 -4.140 1.00 25.00 H new ATOM 0 HD21 LEU A 33 2.962 0.191 -7.009 1.00 25.00 H new ATOM 0 HD22 LEU A 33 1.997 1.616 -6.555 1.00 25.00 H new ATOM 0 HD23 LEU A 33 3.317 1.775 -7.738 1.00 25.00 H new ATOM 473 N ASP A 34 6.935 2.306 -4.267 1.00 25.00 N ATOM 474 CA ASP A 34 8.299 1.923 -4.619 1.00 25.00 C ATOM 475 C ASP A 34 8.389 0.451 -5.005 1.00 25.00 C ATOM 476 O ASP A 34 8.823 0.107 -6.100 1.00 25.00 O ATOM 477 CB ASP A 34 9.205 2.188 -3.410 1.00 25.00 C ATOM 478 CG ASP A 34 10.643 2.460 -3.797 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.080 2.062 -4.888 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.333 3.147 -3.019 1.00 25.00 O ATOM 0 H ASP A 34 6.476 1.686 -3.600 1.00 25.00 H new ATOM 0 HA ASP A 34 8.615 2.512 -5.480 1.00 25.00 H new ATOM 0 HB2 ASP A 34 8.817 3.040 -2.852 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.171 1.328 -2.742 1.00 25.00 H new ATOM 485 N HIS A 35 8.009 -0.422 -4.084 1.00 25.00 N ATOM 486 CA HIS A 35 8.063 -1.868 -4.324 1.00 25.00 C ATOM 487 C HIS A 35 6.688 -2.506 -4.309 1.00 25.00 C ATOM 488 O HIS A 35 5.802 -2.053 -3.585 1.00 25.00 O ATOM 489 CB HIS A 35 9.005 -2.547 -3.322 1.00 25.00 C ATOM 490 CG HIS A 35 10.249 -1.758 -3.043 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.835 -1.653 -1.779 1.00 25.00 N ATOM 492 CD2 HIS A 35 11.030 -0.987 -3.848 1.00 25.00 C ATOM 493 CE1 HIS A 35 11.891 -0.851 -1.863 1.00 25.00 C ATOM 494 NE2 HIS A 35 12.022 -0.442 -3.097 1.00 25.00 N ATOM 0 H HIS A 35 7.659 -0.161 -3.162 1.00 25.00 H new ATOM 0 HA HIS A 35 8.463 -2.016 -5.327 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.471 -2.711 -2.386 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.285 -3.528 -3.705 1.00 25.00 H new ATOM 0 HD1 HIS A 35 10.506 -2.116 -0.931 1.00 25.00 H new ATOM 0 HD2 HIS A 35 10.885 -0.834 -4.907 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.538 -0.580 -1.042 1.00 25.00 H new ATOM 502 N GLU A 36 6.561 -3.637 -4.979 1.00 25.00 N ATOM 503 CA GLU A 36 5.401 -4.497 -4.806 1.00 25.00 C ATOM 504 C GLU A 36 5.837 -5.520 -3.770 1.00 25.00 C ATOM 505 O GLU A 36 6.999 -5.918 -3.759 1.00 25.00 O ATOM 506 CB GLU A 36 5.030 -5.190 -6.119 1.00 25.00 C ATOM 507 CG GLU A 36 4.608 -4.216 -7.210 1.00 25.00 C ATOM 508 CD GLU A 36 3.452 -3.355 -6.792 1.00 25.00 C ATOM 509 OE1 GLU A 36 2.363 -4.020 -6.568 1.00 25.00 O ATOM 510 OE2 GLU A 36 3.532 -2.176 -6.650 1.00 25.00 O ATOM 0 H GLU A 36 7.247 -3.983 -5.649 1.00 25.00 H new ATOM 0 HA GLU A 36 4.519 -3.937 -4.497 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.883 -5.772 -6.469 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.218 -5.894 -5.935 1.00 25.00 H new ATOM 0 HG2 GLU A 36 5.454 -3.581 -7.474 1.00 25.00 H new ATOM 0 HG3 GLU A 36 4.337 -4.774 -8.106 1.00 25.00 H new ATOM 517 N GLY A 37 4.930 -5.930 -2.900 1.00 25.00 N ATOM 518 CA GLY A 37 5.276 -6.864 -1.844 1.00 25.00 C ATOM 519 C GLY A 37 5.696 -6.130 -0.586 1.00 25.00 C ATOM 520 O GLY A 37 5.762 -4.902 -0.557 1.00 25.00 O ATOM 0 H GLY A 37 3.954 -5.633 -2.904 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.422 -7.506 -1.627 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.086 -7.513 -2.178 1.00 25.00 H new ATOM 524 N GLU A 38 5.930 -6.887 0.474 1.00 25.00 N ATOM 525 CA GLU A 38 6.288 -6.309 1.766 1.00 25.00 C ATOM 526 C GLU A 38 7.751 -5.855 1.859 1.00 25.00 C ATOM 527 O GLU A 38 8.622 -6.346 1.149 1.00 25.00 O ATOM 528 CB GLU A 38 6.031 -7.338 2.876 1.00 25.00 C ATOM 529 CG GLU A 38 4.582 -7.815 2.951 1.00 25.00 C ATOM 530 CD GLU A 38 4.334 -8.712 4.127 1.00 25.00 C ATOM 531 OE1 GLU A 38 4.812 -9.797 4.247 1.00 25.00 O ATOM 532 OE2 GLU A 38 3.536 -8.208 5.000 1.00 25.00 O ATOM 0 H GLU A 38 5.879 -7.906 0.468 1.00 25.00 H new ATOM 0 HA GLU A 38 5.665 -5.422 1.883 1.00 25.00 H new ATOM 0 HB2 GLU A 38 6.680 -8.200 2.717 1.00 25.00 H new ATOM 0 HB3 GLU A 38 6.310 -6.901 3.835 1.00 25.00 H new ATOM 0 HG2 GLU A 38 3.921 -6.951 3.011 1.00 25.00 H new ATOM 0 HG3 GLU A 38 4.329 -8.346 2.033 1.00 25.00 H new ATOM 539 N CYS A 39 7.993 -4.973 2.816 1.00 25.00 N ATOM 540 CA CYS A 39 9.327 -4.540 3.230 1.00 25.00 C ATOM 541 C CYS A 39 9.385 -4.839 4.726 1.00 25.00 C ATOM 542 O CYS A 39 8.363 -5.192 5.325 1.00 25.00 O ATOM 543 CB CYS A 39 9.508 -3.030 3.025 1.00 25.00 C ATOM 544 SG CYS A 39 9.831 -2.515 1.313 1.00 25.00 S ATOM 0 H CYS A 39 7.246 -4.522 3.345 1.00 25.00 H new ATOM 0 HA CYS A 39 10.102 -5.044 2.653 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.610 -2.522 3.377 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.333 -2.691 3.651 1.00 25.00 H new