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 -155:sc= 0.683 USER MOD Set 1.2: A 14 THR OG1 : rot 93:sc= 0.121 USER MOD Set 1.3: A 17 CYS SG : rot 149:sc= 1.04 USER MOD Set 1.4: A 30 HIS : no HE2:sc= -0.236 K(o=2.1,f=-4) USER MOD Set 1.5: A 34 HIS : no HE2:sc= 0.469 K(o=2.1,f=-3.7) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 160:sc= -0.0741 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 X(o=0,f=-0.46) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -4.846 -5.167 -7.066 1.00 0.00 N ATOM 88 CA LEU A 9 -3.800 -4.732 -6.134 1.00 0.00 C ATOM 89 C LEU A 9 -3.134 -3.421 -6.589 1.00 0.00 C ATOM 90 O LEU A 9 -2.754 -3.260 -7.752 1.00 0.00 O ATOM 91 CB LEU A 9 -2.731 -5.833 -5.949 1.00 0.00 C ATOM 92 CG LEU A 9 -3.055 -7.009 -5.003 1.00 0.00 C ATOM 93 CD1 LEU A 9 -3.309 -6.548 -3.569 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.247 -7.849 -5.455 1.00 0.00 C ATOM 0 HA LEU A 9 -4.286 -4.546 -5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.506 -6.248 -6.932 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.820 -5.356 -5.588 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.161 -7.632 -5.039 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.532 -7.412 -2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.422 -6.043 -3.187 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.154 -5.860 -3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.415 -8.656 -4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.136 -7.220 -5.508 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.042 -8.271 -6.439 1.00 0.00 H new ATOM 106 N LEU A 10 -2.936 -2.519 -5.630 1.00 0.00 N ATOM 107 CA LEU A 10 -2.133 -1.299 -5.719 1.00 0.00 C ATOM 108 C LEU A 10 -0.807 -1.537 -4.976 1.00 0.00 C ATOM 109 O LEU A 10 -0.782 -2.277 -3.988 1.00 0.00 O ATOM 110 CB LEU A 10 -2.910 -0.116 -5.107 1.00 0.00 C ATOM 111 CG LEU A 10 -4.356 0.076 -5.603 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.998 1.242 -4.852 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.421 0.370 -7.103 1.00 0.00 C ATOM 0 H LEU A 10 -3.360 -2.627 -4.709 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.922 -1.054 -6.760 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.933 -0.244 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.354 0.800 -5.308 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.890 -0.856 -5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.021 1.380 -5.201 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.005 1.027 -3.783 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.426 2.152 -5.035 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.461 0.497 -7.404 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.866 1.283 -7.319 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.982 -0.461 -7.656 1.00 0.00 H new ATOM 125 N LYS A 11 0.294 -0.928 -5.432 1.00 0.00 N ATOM 126 CA LYS A 11 1.659 -1.198 -4.934 1.00 0.00 C ATOM 127 C LYS A 11 2.346 0.058 -4.393 1.00 0.00 C ATOM 128 O LYS A 11 2.136 1.160 -4.908 1.00 0.00 O ATOM 129 CB LYS A 11 2.509 -1.848 -6.041 1.00 0.00 C ATOM 130 CG LYS A 11 1.951 -3.204 -6.506 1.00 0.00 C ATOM 131 CD LYS A 11 2.871 -3.850 -7.551 1.00 0.00 C ATOM 132 CE LYS A 11 2.291 -5.197 -8.003 1.00 0.00 C ATOM 133 NZ LYS A 11 3.158 -5.851 -9.018 1.00 0.00 N ATOM 0 H LYS A 11 0.267 -0.222 -6.168 1.00 0.00 H new ATOM 0 HA LYS A 11 1.567 -1.890 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.564 -1.172 -6.894 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.527 -1.985 -5.677 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.844 -3.870 -5.650 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.956 -3.066 -6.929 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.982 -3.187 -8.409 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.866 -3.996 -7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.180 -5.854 -7.140 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.295 -5.044 -8.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.737 -6.759 -9.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.244 -5.234 -9.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.101 -6.019 -8.613 1.00 0.00 H new ATOM 147 N CYS A 12 3.200 -0.122 -3.384 1.00 0.00 N ATOM 148 CA CYS A 12 4.035 0.933 -2.817 1.00 0.00 C ATOM 149 C CYS A 12 5.099 1.417 -3.838 1.00 0.00 C ATOM 150 O CYS A 12 5.789 0.582 -4.438 1.00 0.00 O ATOM 151 CB CYS A 12 4.653 0.381 -1.531 1.00 0.00 C ATOM 152 SG CYS A 12 5.532 1.693 -0.623 1.00 0.00 S ATOM 0 H CYS A 12 3.332 -1.026 -2.930 1.00 0.00 H new ATOM 0 HA CYS A 12 3.442 1.817 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.872 -0.044 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.344 -0.427 -1.772 1.00 0.00 H new ATOM 0 HG CYS A 12 6.449 1.161 0.129 1.00 0.00 H new ATOM 157 N PRO A 13 5.252 2.739 -4.060 1.00 0.00 N ATOM 158 CA PRO A 13 6.217 3.303 -5.007 1.00 0.00 C ATOM 159 C PRO A 13 7.647 3.406 -4.442 1.00 0.00 C ATOM 160 O PRO A 13 8.571 3.769 -5.174 1.00 0.00 O ATOM 161 CB PRO A 13 5.648 4.686 -5.343 1.00 0.00 C ATOM 162 CG PRO A 13 5.003 5.117 -4.026 1.00 0.00 C ATOM 163 CD PRO A 13 4.442 3.803 -3.484 1.00 0.00 C ATOM 0 HA PRO A 13 6.329 2.660 -5.880 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.429 5.379 -5.657 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.920 4.638 -6.153 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.730 5.559 -3.344 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.220 5.859 -4.182 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.489 3.781 -2.395 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.394 3.685 -3.760 1.00 0.00 H new ATOM 171 N THR A 14 7.846 3.131 -3.147 1.00 0.00 N ATOM 172 CA THR A 14 9.111 3.394 -2.437 1.00 0.00 C ATOM 173 C THR A 14 10.181 2.339 -2.746 1.00 0.00 C ATOM 174 O THR A 14 9.895 1.141 -2.803 1.00 0.00 O ATOM 175 CB THR A 14 8.886 3.512 -0.918 1.00 0.00 C ATOM 176 OG1 THR A 14 7.813 4.392 -0.642 1.00 0.00 O ATOM 177 CG2 THR A 14 10.105 4.077 -0.190 1.00 0.00 C ATOM 0 H THR A 14 7.128 2.715 -2.554 1.00 0.00 H new ATOM 0 HA THR A 14 9.483 4.351 -2.804 1.00 0.00 H new ATOM 0 HB THR A 14 8.681 2.500 -0.570 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.982 3.879 -0.562 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.894 4.140 0.878 1.00 0.00 H new ATOM 0 HG22 THR A 14 10.962 3.423 -0.353 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.330 5.072 -0.575 1.00 0.00 H new ATOM 185 N ASP A 15 11.435 2.766 -2.921 1.00 0.00 N ATOM 186 CA ASP A 15 12.573 1.871 -3.174 1.00 0.00 C ATOM 187 C ASP A 15 12.834 0.916 -1.991 1.00 0.00 C ATOM 188 O ASP A 15 12.800 1.318 -0.825 1.00 0.00 O ATOM 189 CB ASP A 15 13.835 2.688 -3.489 1.00 0.00 C ATOM 190 CG ASP A 15 13.711 3.460 -4.812 1.00 0.00 C ATOM 191 OD1 ASP A 15 13.885 2.842 -5.891 1.00 0.00 O ATOM 192 OD2 ASP A 15 13.449 4.687 -4.779 1.00 0.00 O ATOM 0 H ASP A 15 11.693 3.752 -2.891 1.00 0.00 H new ATOM 0 HA ASP A 15 12.318 1.257 -4.038 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.023 3.390 -2.677 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.695 2.020 -3.539 1.00 0.00 H new ATOM 197 N GLY A 16 13.094 -0.362 -2.292 1.00 0.00 N ATOM 198 CA GLY A 16 13.325 -1.425 -1.302 1.00 0.00 C ATOM 199 C GLY A 16 12.069 -1.950 -0.581 1.00 0.00 C ATOM 200 O GLY A 16 12.167 -2.929 0.166 1.00 0.00 O ATOM 0 H GLY A 16 13.151 -0.695 -3.254 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.811 -2.263 -1.802 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.023 -1.053 -0.552 1.00 0.00 H new ATOM 204 N CYS A 17 10.897 -1.343 -0.809 1.00 0.00 N ATOM 205 CA CYS A 17 9.602 -1.783 -0.288 1.00 0.00 C ATOM 206 C CYS A 17 8.966 -2.872 -1.184 1.00 0.00 C ATOM 207 O CYS A 17 9.285 -3.004 -2.370 1.00 0.00 O ATOM 208 CB CYS A 17 8.727 -0.539 -0.096 1.00 0.00 C ATOM 209 SG CYS A 17 7.340 -0.906 1.024 1.00 0.00 S ATOM 0 H CYS A 17 10.825 -0.502 -1.382 1.00 0.00 H new ATOM 0 HA CYS A 17 9.718 -2.271 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.326 0.275 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.345 -0.203 -1.060 1.00 0.00 H new ATOM 0 HG CYS A 17 7.017 0.168 1.681 1.00 0.00 H new ATOM 214 N ASP A 18 8.070 -3.665 -0.597 1.00 0.00 N ATOM 215 CA ASP A 18 7.410 -4.829 -1.214 1.00 0.00 C ATOM 216 C ASP A 18 5.888 -4.875 -0.938 1.00 0.00 C ATOM 217 O ASP A 18 5.206 -5.850 -1.265 1.00 0.00 O ATOM 218 CB ASP A 18 8.135 -6.101 -0.733 1.00 0.00 C ATOM 219 CG ASP A 18 7.747 -7.367 -1.521 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.868 -7.368 -2.772 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.379 -8.388 -0.890 1.00 0.00 O ATOM 0 H ASP A 18 7.767 -3.512 0.365 1.00 0.00 H new ATOM 0 HA ASP A 18 7.488 -4.751 -2.298 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.211 -5.948 -0.814 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.914 -6.258 0.323 1.00 0.00 H new ATOM 226 N TYR A 19 5.341 -3.824 -0.318 1.00 0.00 N ATOM 227 CA TYR A 19 3.946 -3.749 0.118 1.00 0.00 C ATOM 228 C TYR A 19 2.949 -3.583 -1.046 1.00 0.00 C ATOM 229 O TYR A 19 3.178 -2.814 -1.987 1.00 0.00 O ATOM 230 CB TYR A 19 3.821 -2.608 1.136 1.00 0.00 C ATOM 231 CG TYR A 19 2.408 -2.344 1.628 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.909 -3.046 2.742 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.594 -1.395 0.976 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.605 -2.795 3.213 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.294 -1.139 1.447 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.205 -1.836 2.567 1.00 0.00 C ATOM 237 OH TYR A 19 -1.462 -1.576 3.021 1.00 0.00 O ATOM 0 H TYR A 19 5.872 -2.981 -0.101 1.00 0.00 H new ATOM 0 HA TYR A 19 3.679 -4.699 0.580 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.453 -2.835 1.995 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.211 -1.695 0.686 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.528 -3.779 3.237 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.969 -0.864 0.114 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.225 -3.336 4.067 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.324 -0.406 0.950 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.786 -0.740 2.626 1.00 0.00 H new ATOM 247 N SER A 20 1.807 -4.270 -0.942 1.00 0.00 N ATOM 248 CA SER A 20 0.644 -4.106 -1.825 1.00 0.00 C ATOM 249 C SER A 20 -0.688 -4.298 -1.083 1.00 0.00 C ATOM 250 O SER A 20 -0.755 -4.973 -0.052 1.00 0.00 O ATOM 251 CB SER A 20 0.733 -5.047 -3.036 1.00 0.00 C ATOM 252 OG SER A 20 0.718 -6.413 -2.655 1.00 0.00 O ATOM 0 H SER A 20 1.660 -4.976 -0.221 1.00 0.00 H new ATOM 0 HA SER A 20 0.665 -3.077 -2.183 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.101 -4.850 -3.709 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.647 -4.836 -3.591 1.00 0.00 H new ATOM 0 HG SER A 20 0.775 -6.976 -3.455 1.00 0.00 H new ATOM 258 N THR A 21 -1.757 -3.684 -1.599 1.00 0.00 N ATOM 259 CA THR A 21 -3.111 -3.697 -1.011 1.00 0.00 C ATOM 260 C THR A 21 -4.182 -3.382 -2.064 1.00 0.00 C ATOM 261 O THR A 21 -3.906 -2.610 -2.984 1.00 0.00 O ATOM 262 CB THR A 21 -3.198 -2.686 0.148 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.503 -2.634 0.676 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.832 -1.254 -0.242 1.00 0.00 C ATOM 0 H THR A 21 -1.708 -3.146 -2.464 1.00 0.00 H new ATOM 0 HA THR A 21 -3.299 -4.700 -0.628 1.00 0.00 H new ATOM 0 HB THR A 21 -2.473 -3.051 0.876 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.476 -2.254 1.579 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.919 -0.606 0.630 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.807 -1.228 -0.612 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.509 -0.905 -1.022 1.00 0.00 H new ATOM 272 N PRO A 22 -5.411 -3.930 -1.977 1.00 0.00 N ATOM 273 CA PRO A 22 -6.497 -3.579 -2.894 1.00 0.00 C ATOM 274 C PRO A 22 -7.143 -2.206 -2.598 1.00 0.00 C ATOM 275 O PRO A 22 -8.000 -1.767 -3.366 1.00 0.00 O ATOM 276 CB PRO A 22 -7.496 -4.734 -2.770 1.00 0.00 C ATOM 277 CG PRO A 22 -7.334 -5.173 -1.316 1.00 0.00 C ATOM 278 CD PRO A 22 -5.839 -4.984 -1.065 1.00 0.00 C ATOM 0 HA PRO A 22 -6.125 -3.460 -3.912 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.515 -4.411 -2.983 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.266 -5.543 -3.464 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.937 -4.565 -0.641 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.640 -6.209 -1.171 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.649 -4.705 -0.029 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.292 -5.908 -1.251 1.00 0.00 H new ATOM 286 N ASP A 23 -6.768 -1.522 -1.506 1.00 0.00 N ATOM 287 CA ASP A 23 -7.396 -0.267 -1.057 1.00 0.00 C ATOM 288 C ASP A 23 -6.469 0.961 -1.172 1.00 0.00 C ATOM 289 O ASP A 23 -5.353 0.975 -0.644 1.00 0.00 O ATOM 290 CB ASP A 23 -7.872 -0.432 0.390 1.00 0.00 C ATOM 291 CG ASP A 23 -8.834 0.688 0.789 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.339 1.788 1.118 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.069 0.476 0.752 1.00 0.00 O ATOM 0 H ASP A 23 -6.008 -1.829 -0.900 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.238 -0.075 -1.722 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.366 -1.397 0.505 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.012 -0.432 1.060 1.00 0.00 H new ATOM 298 N LYS A 24 -6.954 2.039 -1.806 1.00 0.00 N ATOM 299 CA LYS A 24 -6.198 3.294 -1.994 1.00 0.00 C ATOM 300 C LYS A 24 -5.873 4.030 -0.686 1.00 0.00 C ATOM 301 O LYS A 24 -4.807 4.635 -0.578 1.00 0.00 O ATOM 302 CB LYS A 24 -6.936 4.205 -2.997 1.00 0.00 C ATOM 303 CG LYS A 24 -8.320 4.677 -2.510 1.00 0.00 C ATOM 304 CD LYS A 24 -9.078 5.526 -3.540 1.00 0.00 C ATOM 305 CE LYS A 24 -8.434 6.906 -3.730 1.00 0.00 C ATOM 306 NZ LYS A 24 -9.248 7.766 -4.627 1.00 0.00 N ATOM 0 H LYS A 24 -7.891 2.068 -2.208 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.226 3.019 -2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.317 5.078 -3.203 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.056 3.670 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.923 3.805 -2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.196 5.256 -1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.102 5.002 -4.495 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.112 5.649 -3.218 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.321 7.393 -2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.434 6.788 -4.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.785 8.691 -4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.335 7.312 -5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.194 7.898 -4.217 1.00 0.00 H new ATOM 320 N TYR A 25 -6.740 3.957 0.323 1.00 0.00 N ATOM 321 CA TYR A 25 -6.551 4.618 1.617 1.00 0.00 C ATOM 322 C TYR A 25 -5.651 3.793 2.545 1.00 0.00 C ATOM 323 O TYR A 25 -4.837 4.373 3.267 1.00 0.00 O ATOM 324 CB TYR A 25 -7.910 4.944 2.252 1.00 0.00 C ATOM 325 CG TYR A 25 -8.828 5.747 1.346 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.551 7.106 1.092 1.00 0.00 C ATOM 327 CD2 TYR A 25 -9.928 5.126 0.720 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.366 7.842 0.210 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.745 5.860 -0.162 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.465 7.218 -0.423 1.00 0.00 C ATOM 331 OH TYR A 25 -11.245 7.916 -1.295 1.00 0.00 O ATOM 0 H TYR A 25 -7.610 3.428 0.265 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.032 5.562 1.452 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.407 4.013 2.525 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.746 5.501 3.175 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.712 7.584 1.575 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.144 4.086 0.917 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.151 8.883 0.017 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.588 5.382 -0.640 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.954 7.333 -1.638 1.00 0.00 H new ATOM 341 N LYS A 26 -5.701 2.452 2.467 1.00 0.00 N ATOM 342 CA LYS A 26 -4.713 1.583 3.141 1.00 0.00 C ATOM 343 C LYS A 26 -3.302 1.816 2.584 1.00 0.00 C ATOM 344 O LYS A 26 -2.346 1.874 3.356 1.00 0.00 O ATOM 345 CB LYS A 26 -5.090 0.097 3.028 1.00 0.00 C ATOM 346 CG LYS A 26 -6.437 -0.246 3.689 1.00 0.00 C ATOM 347 CD LYS A 26 -6.715 -1.758 3.649 1.00 0.00 C ATOM 348 CE LYS A 26 -8.112 -2.115 4.179 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.247 -1.879 5.642 1.00 0.00 N ATOM 0 H LYS A 26 -6.414 1.943 1.944 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.720 1.852 4.197 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.130 -0.181 1.975 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.305 -0.505 3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.434 0.097 4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.240 0.286 3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.617 -2.115 2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.962 -2.278 4.241 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.859 -1.524 3.649 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.322 -3.163 3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.207 -2.136 5.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.554 -2.462 6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.075 -0.874 5.849 1.00 0.00 H new ATOM 363 N LEU A 27 -3.173 2.048 1.271 1.00 0.00 N ATOM 364 CA LEU A 27 -1.895 2.411 0.649 1.00 0.00 C ATOM 365 C LEU A 27 -1.390 3.780 1.129 1.00 0.00 C ATOM 366 O LEU A 27 -0.238 3.876 1.538 1.00 0.00 O ATOM 367 CB LEU A 27 -2.020 2.351 -0.882 1.00 0.00 C ATOM 368 CG LEU A 27 -0.701 2.626 -1.634 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.413 1.644 -1.263 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.937 2.510 -3.137 1.00 0.00 C ATOM 0 H LEU A 27 -3.950 1.989 0.613 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.145 1.684 0.961 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.389 1.366 -1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.767 3.077 -1.203 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.385 3.629 -1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.315 1.888 -1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.619 1.715 -0.195 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.099 0.629 -1.505 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.005 2.704 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.287 1.505 -3.374 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.688 3.238 -3.445 1.00 0.00 H new ATOM 382 N GLN A 28 -2.235 4.816 1.165 1.00 0.00 N ATOM 383 CA GLN A 28 -1.868 6.132 1.724 1.00 0.00 C ATOM 384 C GLN A 28 -1.418 6.032 3.191 1.00 0.00 C ATOM 385 O GLN A 28 -0.396 6.607 3.570 1.00 0.00 O ATOM 386 CB GLN A 28 -3.061 7.094 1.616 1.00 0.00 C ATOM 387 CG GLN A 28 -3.330 7.569 0.180 1.00 0.00 C ATOM 388 CD GLN A 28 -2.333 8.604 -0.349 1.00 0.00 C ATOM 389 OE1 GLN A 28 -1.455 9.105 0.343 1.00 0.00 O ATOM 390 NE2 GLN A 28 -2.431 8.972 -1.609 1.00 0.00 N ATOM 0 H GLN A 28 -3.190 4.772 0.810 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.027 6.511 1.144 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.953 6.600 2.001 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.878 7.962 2.250 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.320 6.703 -0.482 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.333 7.994 0.134 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.155 8.568 -2.204 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.783 9.661 -1.991 1.00 0.00 H new ATOM 399 N ALA A 29 -2.127 5.243 4.002 1.00 0.00 N ATOM 400 CA ALA A 29 -1.738 4.940 5.382 1.00 0.00 C ATOM 401 C ALA A 29 -0.396 4.176 5.487 1.00 0.00 C ATOM 402 O ALA A 29 0.316 4.329 6.481 1.00 0.00 O ATOM 403 CB ALA A 29 -2.883 4.174 6.055 1.00 0.00 C ATOM 0 H ALA A 29 -2.996 4.792 3.716 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.564 5.882 5.903 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.609 3.941 7.084 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.784 4.788 6.049 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.071 3.249 5.511 1.00 0.00 H new ATOM 409 N HIS A 30 -0.006 3.411 4.459 1.00 0.00 N ATOM 410 CA HIS A 30 1.322 2.797 4.359 1.00 0.00 C ATOM 411 C HIS A 30 2.403 3.785 3.880 1.00 0.00 C ATOM 412 O HIS A 30 3.525 3.721 4.375 1.00 0.00 O ATOM 413 CB HIS A 30 1.248 1.548 3.467 1.00 0.00 C ATOM 414 CG HIS A 30 2.603 0.936 3.223 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.294 0.112 4.078 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.421 1.195 2.159 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.505 -0.122 3.550 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.647 0.532 2.371 1.00 0.00 N ATOM 0 H HIS A 30 -0.611 3.200 3.666 1.00 0.00 H new ATOM 0 HA HIS A 30 1.629 2.496 5.361 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.597 0.809 3.934 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.795 1.813 2.512 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.946 -0.258 4.962 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.171 1.803 1.302 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.262 -0.745 4.002 1.00 0.00 H new ATOM 426 N LEU A 31 2.110 4.743 2.989 1.00 0.00 N ATOM 427 CA LEU A 31 3.099 5.762 2.574 1.00 0.00 C ATOM 428 C LEU A 31 3.626 6.576 3.772 1.00 0.00 C ATOM 429 O LEU A 31 4.813 6.907 3.824 1.00 0.00 O ATOM 430 CB LEU A 31 2.520 6.714 1.509 1.00 0.00 C ATOM 431 CG LEU A 31 2.022 6.085 0.195 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.676 7.186 -0.808 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.036 5.149 -0.459 1.00 0.00 C ATOM 0 H LEU A 31 1.199 4.838 2.540 1.00 0.00 H new ATOM 0 HA LEU A 31 3.936 5.217 2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.689 7.258 1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.286 7.449 1.262 1.00 0.00 H new ATOM 0 HG LEU A 31 1.147 5.492 0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.324 6.735 -1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.894 7.822 -0.394 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.563 7.786 -1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.616 4.743 -1.379 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.947 5.702 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.270 4.332 0.224 1.00 0.00 H new ATOM 445 N LYS A 32 2.778 6.807 4.787 1.00 0.00 N ATOM 446 CA LYS A 32 3.150 7.442 6.068 1.00 0.00 C ATOM 447 C LYS A 32 4.249 6.692 6.838 1.00 0.00 C ATOM 448 O LYS A 32 4.961 7.316 7.621 1.00 0.00 O ATOM 449 CB LYS A 32 1.901 7.616 6.949 1.00 0.00 C ATOM 450 CG LYS A 32 0.897 8.616 6.352 1.00 0.00 C ATOM 451 CD LYS A 32 -0.345 8.746 7.246 1.00 0.00 C ATOM 452 CE LYS A 32 -1.416 9.661 6.631 1.00 0.00 C ATOM 453 NZ LYS A 32 -0.999 11.089 6.603 1.00 0.00 N ATOM 0 H LYS A 32 1.791 6.553 4.742 1.00 0.00 H new ATOM 0 HA LYS A 32 3.572 8.415 5.818 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.414 6.650 7.079 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.203 7.956 7.940 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.372 9.590 6.239 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.600 8.288 5.356 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.771 7.757 7.418 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.050 9.139 8.219 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.633 9.329 5.616 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.340 9.567 7.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.756 11.663 6.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.817 11.417 7.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.132 11.186 6.037 1.00 0.00 H new ATOM 467 N VAL A 33 4.443 5.391 6.589 1.00 0.00 N ATOM 468 CA VAL A 33 5.530 4.581 7.178 1.00 0.00 C ATOM 469 C VAL A 33 6.913 4.945 6.612 1.00 0.00 C ATOM 470 O VAL A 33 7.935 4.674 7.246 1.00 0.00 O ATOM 471 CB VAL A 33 5.213 3.071 7.027 1.00 0.00 C ATOM 472 CG1 VAL A 33 5.957 2.343 5.896 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.507 2.322 8.324 1.00 0.00 C ATOM 0 H VAL A 33 3.841 4.857 5.962 1.00 0.00 H new ATOM 0 HA VAL A 33 5.580 4.814 8.242 1.00 0.00 H new ATOM 0 HB VAL A 33 4.153 3.059 6.773 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.660 1.294 5.881 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.707 2.804 4.940 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.032 2.414 6.063 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.277 1.265 8.194 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.561 2.435 8.579 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.894 2.730 9.127 1.00 0.00 H new ATOM 483 N HIS A 34 6.945 5.572 5.431 1.00 0.00 N ATOM 484 CA HIS A 34 8.157 6.038 4.752 1.00 0.00 C ATOM 485 C HIS A 34 8.394 7.548 4.933 1.00 0.00 C ATOM 486 O HIS A 34 9.541 7.973 5.087 1.00 0.00 O ATOM 487 CB HIS A 34 8.069 5.676 3.261 1.00 0.00 C ATOM 488 CG HIS A 34 7.914 4.199 2.991 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.836 3.220 3.281 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.863 3.593 2.360 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.367 2.049 2.828 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.155 2.214 2.246 1.00 0.00 N ATOM 0 H HIS A 34 6.096 5.776 4.903 1.00 0.00 H new ATOM 0 HA HIS A 34 9.012 5.538 5.207 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.225 6.205 2.819 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.968 6.034 2.758 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.726 3.361 3.760 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.966 4.082 2.010 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.884 1.105 2.915 1.00 0.00 H new