USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 160:sc= 0.434 USER MOD Set 1.2: A 14 THR OG1 : rot -170:sc= 0 USER MOD Set 1.3: A 17 CYS SG : rot 147:sc= 0.619 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.413 K(o=1.9,f=-4.5) USER MOD Set 1.5: A 34 HIS : no HE2:sc= 0.482 K(o=1.9,f=-4.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 160:sc= -0.13 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0.738 K(o=0.74,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.413 -5.272 -7.263 1.00 0.00 N ATOM 88 CA LEU A 9 -3.779 -4.595 -6.128 1.00 0.00 C ATOM 89 C LEU A 9 -2.970 -3.364 -6.567 1.00 0.00 C ATOM 90 O LEU A 9 -2.334 -3.351 -7.624 1.00 0.00 O ATOM 91 CB LEU A 9 -2.889 -5.581 -5.344 1.00 0.00 C ATOM 92 CG LEU A 9 -3.645 -6.469 -4.341 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.600 -7.476 -4.984 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.652 -7.243 -3.476 1.00 0.00 C ATOM 0 HA LEU A 9 -4.575 -4.239 -5.474 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.367 -6.222 -6.054 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.129 -5.015 -4.806 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.250 -5.782 -3.749 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.091 -8.060 -4.206 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.352 -6.944 -5.567 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.039 -8.143 -5.639 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.196 -7.869 -2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.028 -7.871 -4.112 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.022 -6.542 -2.929 1.00 0.00 H new ATOM 106 N LEU A 10 -2.961 -2.347 -5.706 1.00 0.00 N ATOM 107 CA LEU A 10 -2.087 -1.176 -5.766 1.00 0.00 C ATOM 108 C LEU A 10 -0.756 -1.511 -5.069 1.00 0.00 C ATOM 109 O LEU A 10 -0.727 -2.357 -4.170 1.00 0.00 O ATOM 110 CB LEU A 10 -2.774 0.024 -5.085 1.00 0.00 C ATOM 111 CG LEU A 10 -4.213 0.332 -5.543 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.763 1.502 -4.727 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.284 0.695 -7.027 1.00 0.00 C ATOM 0 H LEU A 10 -3.595 -2.316 -4.908 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.889 -0.910 -6.804 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.787 -0.153 -4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.163 0.911 -5.255 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.805 -0.570 -5.386 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.781 1.723 -5.048 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.765 1.239 -3.669 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.135 2.380 -4.881 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.318 0.903 -7.302 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.674 1.578 -7.215 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.911 -0.138 -7.623 1.00 0.00 H new ATOM 125 N LYS A 11 0.340 -0.852 -5.458 1.00 0.00 N ATOM 126 CA LYS A 11 1.701 -1.122 -4.954 1.00 0.00 C ATOM 127 C LYS A 11 2.375 0.134 -4.397 1.00 0.00 C ATOM 128 O LYS A 11 2.183 1.234 -4.919 1.00 0.00 O ATOM 129 CB LYS A 11 2.561 -1.753 -6.064 1.00 0.00 C ATOM 130 CG LYS A 11 2.030 -3.118 -6.531 1.00 0.00 C ATOM 131 CD LYS A 11 2.959 -3.742 -7.581 1.00 0.00 C ATOM 132 CE LYS A 11 2.404 -5.098 -8.038 1.00 0.00 C ATOM 133 NZ LYS A 11 3.281 -5.729 -9.059 1.00 0.00 N ATOM 0 H LYS A 11 0.311 -0.100 -6.146 1.00 0.00 H new ATOM 0 HA LYS A 11 1.610 -1.825 -4.126 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.601 -1.074 -6.916 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.582 -1.871 -5.702 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.940 -3.788 -5.676 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.031 -2.999 -6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.055 -3.073 -8.436 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.958 -3.871 -7.163 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.308 -5.762 -7.179 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.404 -4.963 -8.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.877 -6.643 -9.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.352 -5.106 -9.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.228 -5.880 -8.657 1.00 0.00 H new ATOM 147 N CYS A 12 3.199 -0.048 -3.365 1.00 0.00 N ATOM 148 CA CYS A 12 4.036 0.996 -2.781 1.00 0.00 C ATOM 149 C CYS A 12 5.176 1.400 -3.758 1.00 0.00 C ATOM 150 O CYS A 12 5.830 0.514 -4.324 1.00 0.00 O ATOM 151 CB CYS A 12 4.547 0.455 -1.444 1.00 0.00 C ATOM 152 SG CYS A 12 5.359 1.771 -0.498 1.00 0.00 S ATOM 0 H CYS A 12 3.304 -0.950 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 12 3.475 1.914 -2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.717 0.045 -0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.248 -0.361 -1.619 1.00 0.00 H new ATOM 0 HG CYS A 12 5.409 1.436 0.757 1.00 0.00 H new ATOM 157 N PRO A 13 5.427 2.705 -3.995 1.00 0.00 N ATOM 158 CA PRO A 13 6.398 3.183 -4.984 1.00 0.00 C ATOM 159 C PRO A 13 7.858 3.166 -4.490 1.00 0.00 C ATOM 160 O PRO A 13 8.775 3.328 -5.299 1.00 0.00 O ATOM 161 CB PRO A 13 5.938 4.607 -5.316 1.00 0.00 C ATOM 162 CG PRO A 13 5.353 5.094 -3.993 1.00 0.00 C ATOM 163 CD PRO A 13 4.696 3.832 -3.435 1.00 0.00 C ATOM 0 HA PRO A 13 6.415 2.523 -5.852 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.767 5.233 -5.646 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.195 4.616 -6.114 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.124 5.478 -3.326 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.630 5.896 -4.140 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.740 3.821 -2.346 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.643 3.788 -3.712 1.00 0.00 H new ATOM 171 N THR A 14 8.098 2.990 -3.186 1.00 0.00 N ATOM 172 CA THR A 14 9.443 3.045 -2.582 1.00 0.00 C ATOM 173 C THR A 14 10.296 1.839 -2.995 1.00 0.00 C ATOM 174 O THR A 14 9.857 0.692 -2.911 1.00 0.00 O ATOM 175 CB THR A 14 9.341 3.167 -1.053 1.00 0.00 C ATOM 176 OG1 THR A 14 8.648 4.353 -0.725 1.00 0.00 O ATOM 177 CG2 THR A 14 10.699 3.243 -0.352 1.00 0.00 C ATOM 0 H THR A 14 7.359 2.803 -2.509 1.00 0.00 H new ATOM 0 HA THR A 14 9.947 3.935 -2.960 1.00 0.00 H new ATOM 0 HB THR A 14 8.827 2.267 -0.715 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.717 4.516 0.239 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.549 3.328 0.724 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.271 2.341 -0.569 1.00 0.00 H new ATOM 0 HG23 THR A 14 11.246 4.115 -0.712 1.00 0.00 H new ATOM 185 N ASP A 15 11.541 2.079 -3.425 1.00 0.00 N ATOM 186 CA ASP A 15 12.415 1.050 -4.021 1.00 0.00 C ATOM 187 C ASP A 15 12.838 -0.059 -3.034 1.00 0.00 C ATOM 188 O ASP A 15 12.982 -1.220 -3.423 1.00 0.00 O ATOM 189 CB ASP A 15 13.643 1.751 -4.620 1.00 0.00 C ATOM 190 CG ASP A 15 14.564 0.773 -5.370 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.195 0.324 -6.482 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.673 0.472 -4.863 1.00 0.00 O ATOM 0 H ASP A 15 11.978 2.999 -3.370 1.00 0.00 H new ATOM 0 HA ASP A 15 11.845 0.535 -4.794 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.315 2.534 -5.303 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.205 2.238 -3.823 1.00 0.00 H new ATOM 197 N GLY A 16 12.992 0.280 -1.747 1.00 0.00 N ATOM 198 CA GLY A 16 13.282 -0.665 -0.658 1.00 0.00 C ATOM 199 C GLY A 16 12.058 -1.411 -0.095 1.00 0.00 C ATOM 200 O GLY A 16 12.213 -2.217 0.829 1.00 0.00 O ATOM 0 H GLY A 16 12.916 1.245 -1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 16 14.002 -1.400 -1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.762 -0.121 0.156 1.00 0.00 H new ATOM 204 N CYS A 17 10.857 -1.142 -0.616 1.00 0.00 N ATOM 205 CA CYS A 17 9.574 -1.672 -0.150 1.00 0.00 C ATOM 206 C CYS A 17 9.056 -2.830 -1.034 1.00 0.00 C ATOM 207 O CYS A 17 9.536 -3.070 -2.146 1.00 0.00 O ATOM 208 CB CYS A 17 8.607 -0.488 -0.055 1.00 0.00 C ATOM 209 SG CYS A 17 7.218 -0.861 1.060 1.00 0.00 S ATOM 0 H CYS A 17 10.749 -0.517 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 17 9.681 -2.130 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.140 0.392 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.226 -0.246 -1.047 1.00 0.00 H new ATOM 0 HG CYS A 17 6.842 0.227 1.664 1.00 0.00 H new ATOM 214 N ASP A 18 8.069 -3.555 -0.511 1.00 0.00 N ATOM 215 CA ASP A 18 7.438 -4.734 -1.132 1.00 0.00 C ATOM 216 C ASP A 18 5.906 -4.782 -0.909 1.00 0.00 C ATOM 217 O ASP A 18 5.244 -5.771 -1.231 1.00 0.00 O ATOM 218 CB ASP A 18 8.145 -5.995 -0.599 1.00 0.00 C ATOM 219 CG ASP A 18 7.795 -7.276 -1.381 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.953 -7.295 -2.626 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.419 -8.292 -0.745 1.00 0.00 O ATOM 0 H ASP A 18 7.664 -3.332 0.398 1.00 0.00 H new ATOM 0 HA ASP A 18 7.559 -4.675 -2.214 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.223 -5.840 -0.636 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.879 -6.135 0.449 1.00 0.00 H new ATOM 226 N TYR A 19 5.330 -3.723 -0.331 1.00 0.00 N ATOM 227 CA TYR A 19 3.931 -3.666 0.099 1.00 0.00 C ATOM 228 C TYR A 19 2.934 -3.497 -1.065 1.00 0.00 C ATOM 229 O TYR A 19 3.162 -2.720 -1.998 1.00 0.00 O ATOM 230 CB TYR A 19 3.791 -2.544 1.133 1.00 0.00 C ATOM 231 CG TYR A 19 2.385 -2.334 1.665 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.938 -3.081 2.773 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.529 -1.387 1.067 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.649 -2.866 3.297 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.246 -1.160 1.597 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.196 -1.896 2.719 1.00 0.00 C ATOM 237 OH TYR A 19 -1.424 -1.662 3.261 1.00 0.00 O ATOM 0 H TYR A 19 5.839 -2.859 -0.145 1.00 0.00 H new ATOM 0 HA TYR A 19 3.671 -4.626 0.546 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.453 -2.759 1.972 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.137 -1.612 0.685 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.586 -3.820 3.221 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.859 -0.834 0.200 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.307 -3.444 4.142 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.402 -0.423 1.146 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.881 -0.964 2.747 1.00 0.00 H new ATOM 247 N SER A 20 1.796 -4.189 -0.970 1.00 0.00 N ATOM 248 CA SER A 20 0.648 -4.071 -1.879 1.00 0.00 C ATOM 249 C SER A 20 -0.694 -4.254 -1.158 1.00 0.00 C ATOM 250 O SER A 20 -0.779 -4.926 -0.124 1.00 0.00 O ATOM 251 CB SER A 20 0.768 -5.064 -3.046 1.00 0.00 C ATOM 252 OG SER A 20 0.862 -6.404 -2.586 1.00 0.00 O ATOM 0 H SER A 20 1.641 -4.874 -0.230 1.00 0.00 H new ATOM 0 HA SER A 20 0.666 -3.055 -2.275 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.098 -4.963 -3.700 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.648 -4.821 -3.642 1.00 0.00 H new ATOM 0 HG SER A 20 0.935 -7.009 -3.354 1.00 0.00 H new ATOM 258 N THR A 21 -1.753 -3.637 -1.691 1.00 0.00 N ATOM 259 CA THR A 21 -3.115 -3.656 -1.118 1.00 0.00 C ATOM 260 C THR A 21 -4.182 -3.304 -2.168 1.00 0.00 C ATOM 261 O THR A 21 -3.903 -2.502 -3.060 1.00 0.00 O ATOM 262 CB THR A 21 -3.206 -2.685 0.073 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.514 -2.656 0.597 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.843 -1.239 -0.263 1.00 0.00 C ATOM 0 H THR A 21 -1.692 -3.096 -2.553 1.00 0.00 H new ATOM 0 HA THR A 21 -3.311 -4.671 -0.773 1.00 0.00 H new ATOM 0 HB THR A 21 -2.480 -3.071 0.788 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.492 -2.307 1.513 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.934 -0.624 0.632 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.817 -1.197 -0.630 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.519 -0.863 -1.032 1.00 0.00 H new ATOM 272 N PRO A 22 -5.407 -3.861 -2.109 1.00 0.00 N ATOM 273 CA PRO A 22 -6.484 -3.507 -3.038 1.00 0.00 C ATOM 274 C PRO A 22 -7.142 -2.141 -2.753 1.00 0.00 C ATOM 275 O PRO A 22 -7.970 -1.695 -3.551 1.00 0.00 O ATOM 276 CB PRO A 22 -7.483 -4.665 -2.931 1.00 0.00 C ATOM 277 CG PRO A 22 -7.331 -5.120 -1.481 1.00 0.00 C ATOM 278 CD PRO A 22 -5.836 -4.940 -1.226 1.00 0.00 C ATOM 0 HA PRO A 22 -6.094 -3.380 -4.048 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.501 -4.341 -3.147 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.248 -5.466 -3.632 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.933 -4.516 -0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.643 -6.156 -1.347 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.645 -4.690 -0.182 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.290 -5.859 -1.439 1.00 0.00 H new ATOM 286 N ASP A 23 -6.812 -1.466 -1.642 1.00 0.00 N ATOM 287 CA ASP A 23 -7.475 -0.228 -1.196 1.00 0.00 C ATOM 288 C ASP A 23 -6.547 1.008 -1.210 1.00 0.00 C ATOM 289 O ASP A 23 -5.443 0.986 -0.655 1.00 0.00 O ATOM 290 CB ASP A 23 -8.042 -0.446 0.209 1.00 0.00 C ATOM 291 CG ASP A 23 -9.007 0.674 0.599 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.508 1.733 1.037 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.238 0.510 0.440 1.00 0.00 O ATOM 0 H ASP A 23 -6.065 -1.769 -1.017 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.273 -0.013 -1.907 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.559 -1.405 0.250 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.226 -0.493 0.930 1.00 0.00 H new ATOM 298 N LYS A 24 -7.014 2.126 -1.788 1.00 0.00 N ATOM 299 CA LYS A 24 -6.239 3.377 -1.896 1.00 0.00 C ATOM 300 C LYS A 24 -6.016 4.108 -0.567 1.00 0.00 C ATOM 301 O LYS A 24 -5.032 4.836 -0.432 1.00 0.00 O ATOM 302 CB LYS A 24 -6.871 4.302 -2.952 1.00 0.00 C ATOM 303 CG LYS A 24 -8.240 4.882 -2.549 1.00 0.00 C ATOM 304 CD LYS A 24 -8.782 5.791 -3.658 1.00 0.00 C ATOM 305 CE LYS A 24 -10.133 6.389 -3.256 1.00 0.00 C ATOM 306 NZ LYS A 24 -10.685 7.266 -4.323 1.00 0.00 N ATOM 0 H LYS A 24 -7.946 2.190 -2.197 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.239 3.086 -2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.186 5.125 -3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.985 3.747 -3.883 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.943 4.072 -2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.144 5.446 -1.621 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.070 6.591 -3.859 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.891 5.222 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.838 5.585 -3.044 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.018 6.963 -2.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.600 7.653 -4.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.023 8.047 -4.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.818 6.712 -5.193 1.00 0.00 H new ATOM 320 N TYR A 25 -6.889 3.930 0.422 1.00 0.00 N ATOM 321 CA TYR A 25 -6.737 4.510 1.759 1.00 0.00 C ATOM 322 C TYR A 25 -5.842 3.631 2.642 1.00 0.00 C ATOM 323 O TYR A 25 -5.019 4.163 3.390 1.00 0.00 O ATOM 324 CB TYR A 25 -8.111 4.759 2.394 1.00 0.00 C ATOM 325 CG TYR A 25 -9.048 5.613 1.555 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.869 7.010 1.497 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.105 5.012 0.840 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.762 7.807 0.755 1.00 0.00 C ATOM 329 CE2 TYR A 25 -11.008 5.808 0.108 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.844 7.210 0.072 1.00 0.00 C ATOM 331 OH TYR A 25 -11.714 7.989 -0.629 1.00 0.00 O ATOM 0 H TYR A 25 -7.736 3.371 0.318 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.239 5.475 1.667 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.589 3.798 2.585 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.968 5.241 3.361 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.045 7.470 2.023 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.222 3.938 0.854 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.619 8.876 0.708 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.825 5.346 -0.425 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.400 7.424 -1.041 1.00 0.00 H new ATOM 341 N LYS A 26 -5.903 2.296 2.490 1.00 0.00 N ATOM 342 CA LYS A 26 -4.932 1.375 3.119 1.00 0.00 C ATOM 343 C LYS A 26 -3.506 1.630 2.615 1.00 0.00 C ATOM 344 O LYS A 26 -2.559 1.547 3.395 1.00 0.00 O ATOM 345 CB LYS A 26 -5.308 -0.091 2.895 1.00 0.00 C ATOM 346 CG LYS A 26 -6.657 -0.438 3.546 1.00 0.00 C ATOM 347 CD LYS A 26 -6.981 -1.930 3.464 1.00 0.00 C ATOM 348 CE LYS A 26 -6.081 -2.783 4.370 1.00 0.00 C ATOM 349 NZ LYS A 26 -6.445 -4.223 4.300 1.00 0.00 N ATOM 0 H LYS A 26 -6.618 1.826 1.934 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.965 1.576 4.190 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.357 -0.295 1.825 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.529 -0.733 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.642 -0.130 4.591 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.449 0.130 3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.023 -2.087 3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.873 -2.265 2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.040 -2.655 4.074 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.165 -2.435 5.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.818 -4.770 4.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.431 -4.347 4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.341 -4.560 3.322 1.00 0.00 H new ATOM 363 N LEU A 27 -3.346 1.988 1.335 1.00 0.00 N ATOM 364 CA LEU A 27 -2.052 2.386 0.772 1.00 0.00 C ATOM 365 C LEU A 27 -1.568 3.722 1.347 1.00 0.00 C ATOM 366 O LEU A 27 -0.432 3.792 1.799 1.00 0.00 O ATOM 367 CB LEU A 27 -2.129 2.416 -0.762 1.00 0.00 C ATOM 368 CG LEU A 27 -0.795 2.755 -1.460 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.340 1.792 -1.098 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.983 2.699 -2.973 1.00 0.00 C ATOM 0 H LEU A 27 -4.111 2.010 0.661 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.310 1.641 1.060 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.473 1.444 -1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.879 3.148 -1.062 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.517 3.752 -1.119 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.249 2.087 -1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.515 1.824 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.065 0.779 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.041 2.938 -3.466 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.300 1.697 -3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.743 3.421 -3.272 1.00 0.00 H new ATOM 382 N GLN A 28 -2.411 4.755 1.418 1.00 0.00 N ATOM 383 CA GLN A 28 -2.060 6.040 2.052 1.00 0.00 C ATOM 384 C GLN A 28 -1.615 5.878 3.514 1.00 0.00 C ATOM 385 O GLN A 28 -0.605 6.444 3.940 1.00 0.00 O ATOM 386 CB GLN A 28 -3.269 6.981 1.968 1.00 0.00 C ATOM 387 CG GLN A 28 -3.358 7.577 0.564 1.00 0.00 C ATOM 388 CD GLN A 28 -4.660 8.338 0.341 1.00 0.00 C ATOM 389 OE1 GLN A 28 -4.783 9.527 0.605 1.00 0.00 O ATOM 390 NE2 GLN A 28 -5.685 7.671 -0.143 1.00 0.00 N ATOM 0 H GLN A 28 -3.358 4.730 1.039 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.210 6.459 1.513 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.184 6.436 2.201 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.175 7.777 2.707 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.515 8.249 0.402 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.275 6.779 -0.173 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.590 6.680 -0.365 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.575 8.145 -0.296 1.00 0.00 H new ATOM 399 N ALA A 29 -2.326 5.026 4.249 1.00 0.00 N ATOM 400 CA ALA A 29 -1.985 4.610 5.612 1.00 0.00 C ATOM 401 C ALA A 29 -0.652 3.828 5.724 1.00 0.00 C ATOM 402 O ALA A 29 -0.088 3.752 6.818 1.00 0.00 O ATOM 403 CB ALA A 29 -3.163 3.811 6.182 1.00 0.00 C ATOM 0 H ALA A 29 -3.182 4.591 3.904 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.814 5.510 6.202 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.929 3.492 7.197 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.055 4.437 6.195 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.344 2.935 5.559 1.00 0.00 H new ATOM 409 N HIS A 30 -0.114 3.295 4.620 1.00 0.00 N ATOM 410 CA HIS A 30 1.238 2.726 4.542 1.00 0.00 C ATOM 411 C HIS A 30 2.280 3.730 4.015 1.00 0.00 C ATOM 412 O HIS A 30 3.395 3.756 4.528 1.00 0.00 O ATOM 413 CB HIS A 30 1.193 1.449 3.687 1.00 0.00 C ATOM 414 CG HIS A 30 2.566 0.892 3.417 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.316 0.116 4.267 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.346 1.174 2.330 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.525 -0.066 3.716 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.608 0.575 2.525 1.00 0.00 N ATOM 0 H HIS A 30 -0.618 3.246 3.735 1.00 0.00 H new ATOM 0 HA HIS A 30 1.564 2.477 5.552 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.591 0.695 4.195 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.699 1.666 2.740 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.006 -0.258 5.164 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.047 1.755 1.470 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.322 -0.644 4.160 1.00 0.00 H new ATOM 426 N LEU A 31 1.963 4.591 3.039 1.00 0.00 N ATOM 427 CA LEU A 31 2.919 5.551 2.455 1.00 0.00 C ATOM 428 C LEU A 31 3.550 6.472 3.516 1.00 0.00 C ATOM 429 O LEU A 31 4.750 6.756 3.446 1.00 0.00 O ATOM 430 CB LEU A 31 2.229 6.402 1.374 1.00 0.00 C ATOM 431 CG LEU A 31 1.830 5.666 0.081 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.030 6.602 -0.827 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.034 5.167 -0.710 1.00 0.00 C ATOM 0 H LEU A 31 1.031 4.644 2.627 1.00 0.00 H new ATOM 0 HA LEU A 31 3.722 4.966 2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.332 6.844 1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.894 7.224 1.109 1.00 0.00 H new ATOM 0 HG LEU A 31 1.236 4.805 0.389 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.752 6.074 -1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.129 6.930 -0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.638 7.470 -1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.692 4.657 -1.610 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.662 6.013 -0.989 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.610 4.474 -0.097 1.00 0.00 H new ATOM 445 N LYS A 32 2.782 6.861 4.544 1.00 0.00 N ATOM 446 CA LYS A 32 3.269 7.657 5.688 1.00 0.00 C ATOM 447 C LYS A 32 4.402 6.990 6.481 1.00 0.00 C ATOM 448 O LYS A 32 5.207 7.685 7.098 1.00 0.00 O ATOM 449 CB LYS A 32 2.092 8.050 6.597 1.00 0.00 C ATOM 450 CG LYS A 32 1.431 6.871 7.330 1.00 0.00 C ATOM 451 CD LYS A 32 0.297 7.363 8.241 1.00 0.00 C ATOM 452 CE LYS A 32 -0.285 6.197 9.052 1.00 0.00 C ATOM 453 NZ LYS A 32 -1.352 6.653 9.980 1.00 0.00 N ATOM 0 H LYS A 32 1.791 6.630 4.608 1.00 0.00 H new ATOM 0 HA LYS A 32 3.717 8.559 5.271 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.445 8.769 7.336 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.337 8.556 5.995 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.038 6.160 6.604 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.177 6.341 7.923 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.673 8.132 8.916 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.487 7.823 7.640 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.690 5.447 8.372 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.511 5.716 9.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.722 5.839 10.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.960 7.350 10.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.123 7.090 9.435 1.00 0.00 H new ATOM 467 N VAL A 33 4.528 5.661 6.424 1.00 0.00 N ATOM 468 CA VAL A 33 5.611 4.902 7.080 1.00 0.00 C ATOM 469 C VAL A 33 6.996 5.260 6.515 1.00 0.00 C ATOM 470 O VAL A 33 7.997 5.144 7.219 1.00 0.00 O ATOM 471 CB VAL A 33 5.316 3.381 7.010 1.00 0.00 C ATOM 472 CG1 VAL A 33 6.019 2.630 5.870 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.662 2.674 8.317 1.00 0.00 C ATOM 0 H VAL A 33 3.873 5.068 5.914 1.00 0.00 H new ATOM 0 HA VAL A 33 5.640 5.189 8.131 1.00 0.00 H new ATOM 0 HB VAL A 33 4.244 3.346 6.815 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.748 1.575 5.908 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.710 3.050 4.913 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.099 2.731 5.979 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.440 1.611 8.225 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.722 2.806 8.533 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.071 3.099 9.128 1.00 0.00 H new ATOM 483 N HIS A 34 7.052 5.751 5.270 1.00 0.00 N ATOM 484 CA HIS A 34 8.277 6.158 4.573 1.00 0.00 C ATOM 485 C HIS A 34 8.619 7.657 4.729 1.00 0.00 C ATOM 486 O HIS A 34 9.704 8.074 4.318 1.00 0.00 O ATOM 487 CB HIS A 34 8.155 5.768 3.090 1.00 0.00 C ATOM 488 CG HIS A 34 7.963 4.287 2.860 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.890 3.305 3.120 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.857 3.672 2.337 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.370 2.122 2.767 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.121 2.283 2.268 1.00 0.00 N ATOM 0 H HIS A 34 6.215 5.880 4.701 1.00 0.00 H new ATOM 0 HA HIS A 34 9.109 5.631 5.039 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.315 6.306 2.651 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.052 6.094 2.564 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.818 3.453 3.516 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.944 4.161 2.031 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.876 1.173 2.866 1.00 0.00 H new