USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 195 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 177:sc= -0.893 USER MOD Set 1.2: A 14 THR OG1 : rot 95:sc= 0.854 USER MOD Set 1.3: A 17 CYS SG : rot 60:sc= -0.272 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -2.3 K(o=-3.1,f=-4.3) USER MOD Set 1.5: A 34 HIS : no HE2:sc= -0.462 K(o=-3.1,f=-1.8) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 21 THR OG1 : rot -130:sc= -0.589 USER MOD Single : A 24 LYS NZ :NH3+ -158:sc= -0.128 (180deg=-0.808) 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= -0.115 K(o=-0.12,f=-1.5!) USER MOD Single : A 32 LYS NZ :NH3+ -148:sc= -0.0263 (180deg=-0.82) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.967 -7.399 -3.372 1.00 0.00 N ATOM 105 CA LEU A 10 -3.000 -6.578 -4.092 1.00 0.00 C ATOM 106 C LEU A 10 -1.712 -6.424 -3.289 1.00 0.00 C ATOM 107 O LEU A 10 -1.672 -5.703 -2.292 1.00 0.00 O ATOM 108 CB LEU A 10 -3.594 -5.202 -4.395 1.00 0.00 C ATOM 109 CG LEU A 10 -4.952 -5.197 -5.097 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.579 -3.812 -5.037 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.808 -5.657 -6.540 1.00 0.00 C ATOM 0 HA LEU A 10 -2.763 -7.078 -5.031 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.690 -4.656 -3.457 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.886 -4.651 -5.014 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.610 -5.894 -4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.545 -3.828 -5.542 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.718 -3.520 -3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.924 -3.094 -5.530 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.785 -5.647 -7.024 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.133 -4.985 -7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.403 -6.669 -6.561 1.00 0.00 H new ATOM 123 N LYS A 11 -0.660 -7.103 -3.732 1.00 0.00 N ATOM 124 CA LYS A 11 0.632 -7.039 -3.058 1.00 0.00 C ATOM 125 C LYS A 11 1.415 -5.807 -3.497 1.00 0.00 C ATOM 126 O LYS A 11 1.532 -5.526 -4.690 1.00 0.00 O ATOM 127 CB LYS A 11 1.444 -8.303 -3.348 1.00 0.00 C ATOM 128 CG LYS A 11 1.213 -9.419 -2.344 1.00 0.00 C ATOM 129 CD LYS A 11 2.131 -9.287 -1.140 1.00 0.00 C ATOM 130 CE LYS A 11 2.449 -10.643 -0.530 1.00 0.00 C ATOM 131 NZ LYS A 11 1.314 -11.168 0.278 1.00 0.00 N ATOM 0 H LYS A 11 -0.676 -7.705 -4.556 1.00 0.00 H new ATOM 0 HA LYS A 11 0.451 -6.968 -1.985 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.193 -8.665 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.504 -8.049 -3.359 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.174 -9.403 -2.014 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.380 -10.383 -2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.057 -8.795 -1.439 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.660 -8.651 -0.390 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.688 -11.351 -1.324 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.335 -10.559 0.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.571 -12.094 0.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.102 -10.505 1.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.475 -11.272 -0.328 1.00 0.00 H new ATOM 145 N CYS A 12 1.951 -5.074 -2.526 1.00 0.00 N ATOM 146 CA CYS A 12 2.724 -3.872 -2.813 1.00 0.00 C ATOM 147 C CYS A 12 3.925 -4.195 -3.698 1.00 0.00 C ATOM 148 O CYS A 12 4.630 -5.183 -3.493 1.00 0.00 O ATOM 149 CB CYS A 12 3.197 -3.223 -1.511 1.00 0.00 C ATOM 150 SG CYS A 12 4.249 -1.755 -1.751 1.00 0.00 S ATOM 0 H CYS A 12 1.864 -5.292 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 12 2.079 -3.174 -3.347 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.325 -2.940 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.749 -3.961 -0.929 1.00 0.00 H new ATOM 0 HG CYS A 12 4.544 -1.239 -0.595 1.00 0.00 H new ATOM 155 N PRO A 13 4.163 -3.343 -4.706 1.00 0.00 N ATOM 156 CA PRO A 13 5.278 -3.516 -5.642 1.00 0.00 C ATOM 157 C PRO A 13 6.631 -3.270 -4.983 1.00 0.00 C ATOM 158 O PRO A 13 7.643 -3.848 -5.383 1.00 0.00 O ATOM 159 CB PRO A 13 5.006 -2.460 -6.716 1.00 0.00 C ATOM 160 CG PRO A 13 4.198 -1.416 -6.026 1.00 0.00 C ATOM 161 CD PRO A 13 3.363 -2.144 -5.009 1.00 0.00 C ATOM 0 HA PRO A 13 5.332 -4.533 -6.029 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.935 -2.046 -7.108 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.464 -2.885 -7.561 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.841 -0.678 -5.547 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.569 -0.878 -6.735 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.195 -1.538 -4.119 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.382 -2.405 -5.407 1.00 0.00 H new ATOM 169 N THR A 14 6.644 -2.408 -3.971 1.00 0.00 N ATOM 170 CA THR A 14 7.873 -2.085 -3.257 1.00 0.00 C ATOM 171 C THR A 14 8.659 -3.346 -2.918 1.00 0.00 C ATOM 172 O THR A 14 8.106 -4.313 -2.394 1.00 0.00 O ATOM 173 CB THR A 14 7.581 -1.311 -1.958 1.00 0.00 C ATOM 174 OG1 THR A 14 6.905 -0.085 -2.259 1.00 0.00 O ATOM 175 CG2 THR A 14 8.869 -1.014 -1.204 1.00 0.00 C ATOM 0 H THR A 14 5.816 -1.921 -3.627 1.00 0.00 H new ATOM 0 HA THR A 14 8.468 -1.456 -3.920 1.00 0.00 H new ATOM 0 HB THR A 14 6.944 -1.931 -1.327 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.937 -0.218 -2.183 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.638 -0.467 -0.290 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.366 -1.950 -0.950 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.527 -0.412 -1.831 1.00 0.00 H new ATOM 183 N ASP A 15 9.953 -3.330 -3.220 1.00 0.00 N ATOM 184 CA ASP A 15 10.817 -4.472 -2.946 1.00 0.00 C ATOM 185 C ASP A 15 10.791 -4.829 -1.463 1.00 0.00 C ATOM 186 O ASP A 15 10.826 -3.951 -0.602 1.00 0.00 O ATOM 187 CB ASP A 15 12.251 -4.172 -3.386 1.00 0.00 C ATOM 188 CG ASP A 15 13.263 -5.086 -2.723 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.997 -6.302 -2.639 1.00 0.00 O ATOM 190 OD2 ASP A 15 14.321 -4.584 -2.289 1.00 0.00 O ATOM 0 H ASP A 15 10.427 -2.538 -3.655 1.00 0.00 H new ATOM 0 HA ASP A 15 10.442 -5.324 -3.513 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.325 -4.277 -4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.492 -3.136 -3.149 1.00 0.00 H new ATOM 195 N GLY A 16 10.727 -6.125 -1.173 1.00 0.00 N ATOM 196 CA GLY A 16 10.696 -6.575 0.207 1.00 0.00 C ATOM 197 C GLY A 16 9.330 -6.403 0.842 1.00 0.00 C ATOM 198 O GLY A 16 8.808 -7.325 1.469 1.00 0.00 O ATOM 0 H GLY A 16 10.696 -6.871 -1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.984 -7.625 0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.434 -6.018 0.784 1.00 0.00 H new ATOM 202 N CYS A 17 8.750 -5.218 0.682 1.00 0.00 N ATOM 203 CA CYS A 17 7.438 -4.926 1.246 1.00 0.00 C ATOM 204 C CYS A 17 6.457 -6.060 0.958 1.00 0.00 C ATOM 205 O CYS A 17 6.250 -6.437 -0.195 1.00 0.00 O ATOM 206 CB CYS A 17 6.897 -3.613 0.679 1.00 0.00 C ATOM 207 SG CYS A 17 5.658 -2.800 1.738 1.00 0.00 S ATOM 0 H CYS A 17 9.169 -4.444 0.166 1.00 0.00 H new ATOM 0 HA CYS A 17 7.548 -4.830 2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.730 -2.928 0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.453 -3.807 -0.298 1.00 0.00 H new ATOM 0 HG CYS A 17 6.186 -2.530 2.895 1.00 0.00 H new ATOM 212 N ASP A 18 5.857 -6.597 2.014 1.00 0.00 N ATOM 213 CA ASP A 18 4.897 -7.686 1.875 1.00 0.00 C ATOM 214 C ASP A 18 3.497 -7.232 2.277 1.00 0.00 C ATOM 215 O ASP A 18 2.726 -7.999 2.852 1.00 0.00 O ATOM 216 CB ASP A 18 5.323 -8.882 2.730 1.00 0.00 C ATOM 217 CG ASP A 18 5.903 -8.461 4.066 1.00 0.00 C ATOM 218 OD1 ASP A 18 5.488 -7.405 4.586 1.00 0.00 O ATOM 219 OD2 ASP A 18 6.772 -9.188 4.591 1.00 0.00 O ATOM 0 H ASP A 18 6.018 -6.296 2.975 1.00 0.00 H new ATOM 0 HA ASP A 18 4.875 -7.986 0.827 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.462 -9.529 2.899 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.062 -9.470 2.185 1.00 0.00 H new ATOM 224 N TYR A 19 3.178 -5.979 1.971 1.00 0.00 N ATOM 225 CA TYR A 19 1.872 -5.421 2.302 1.00 0.00 C ATOM 226 C TYR A 19 0.842 -5.770 1.233 1.00 0.00 C ATOM 227 O TYR A 19 1.096 -5.619 0.038 1.00 0.00 O ATOM 228 CB TYR A 19 1.968 -3.902 2.457 1.00 0.00 C ATOM 229 CG TYR A 19 0.625 -3.220 2.580 1.00 0.00 C ATOM 230 CD1 TYR A 19 0.017 -3.058 3.819 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.037 -2.738 1.458 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.211 -2.436 3.936 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.265 -2.113 1.565 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.848 -1.965 2.807 1.00 0.00 C ATOM 235 OH TYR A 19 -3.071 -1.344 2.918 1.00 0.00 O ATOM 0 H TYR A 19 3.805 -5.331 1.495 1.00 0.00 H new ATOM 0 HA TYR A 19 1.549 -5.857 3.247 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.565 -3.672 3.340 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.498 -3.490 1.598 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.513 -3.425 4.706 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.416 -2.854 0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.670 -2.319 4.907 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.765 -1.743 0.682 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.271 -0.865 2.087 1.00 0.00 H new ATOM 245 N SER A 20 -0.322 -6.238 1.672 1.00 0.00 N ATOM 246 CA SER A 20 -1.391 -6.613 0.753 1.00 0.00 C ATOM 247 C SER A 20 -2.757 -6.272 1.341 1.00 0.00 C ATOM 248 O SER A 20 -2.966 -6.363 2.551 1.00 0.00 O ATOM 249 CB SER A 20 -1.318 -8.107 0.435 1.00 0.00 C ATOM 250 OG SER A 20 -1.296 -8.881 1.622 1.00 0.00 O ATOM 0 H SER A 20 -0.549 -6.367 2.658 1.00 0.00 H new ATOM 0 HA SER A 20 -1.260 -6.046 -0.169 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.175 -8.394 -0.174 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.424 -8.313 -0.154 1.00 0.00 H new ATOM 0 HG SER A 20 -1.251 -9.832 1.391 1.00 0.00 H new ATOM 256 N THR A 21 -3.685 -5.878 0.475 1.00 0.00 N ATOM 257 CA THR A 21 -5.031 -5.522 0.906 1.00 0.00 C ATOM 258 C THR A 21 -6.044 -5.747 -0.211 1.00 0.00 C ATOM 259 O THR A 21 -5.762 -5.532 -1.390 1.00 0.00 O ATOM 260 CB THR A 21 -5.104 -4.053 1.363 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.470 -3.665 1.547 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.444 -3.136 0.344 1.00 0.00 C ATOM 0 H THR A 21 -3.529 -5.797 -0.530 1.00 0.00 H new ATOM 0 HA THR A 21 -5.275 -6.169 1.749 1.00 0.00 H new ATOM 0 HB THR A 21 -4.570 -3.963 2.309 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.637 -2.823 1.075 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.508 -2.104 0.688 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.397 -3.416 0.227 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.954 -3.231 -0.615 1.00 0.00 H new ATOM 270 N PRO A 22 -7.253 -6.188 0.166 1.00 0.00 N ATOM 271 CA PRO A 22 -8.334 -6.449 -0.790 1.00 0.00 C ATOM 272 C PRO A 22 -8.885 -5.168 -1.407 1.00 0.00 C ATOM 273 O PRO A 22 -9.802 -5.208 -2.227 1.00 0.00 O ATOM 274 CB PRO A 22 -9.404 -7.135 0.063 1.00 0.00 C ATOM 275 CG PRO A 22 -9.147 -6.655 1.450 1.00 0.00 C ATOM 276 CD PRO A 22 -7.660 -6.464 1.554 1.00 0.00 C ATOM 0 HA PRO A 22 -7.994 -7.048 -1.635 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.407 -6.867 -0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.326 -8.220 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.675 -5.721 1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.500 -7.379 2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.407 -5.638 2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.167 -7.353 1.948 1.00 0.00 H new ATOM 284 N ASP A 23 -8.319 -4.034 -1.008 1.00 0.00 N ATOM 285 CA ASP A 23 -8.753 -2.741 -1.523 1.00 0.00 C ATOM 286 C ASP A 23 -7.662 -2.102 -2.377 1.00 0.00 C ATOM 287 O ASP A 23 -6.484 -2.133 -2.022 1.00 0.00 O ATOM 288 CB ASP A 23 -9.127 -1.808 -0.370 1.00 0.00 C ATOM 289 CG ASP A 23 -10.047 -0.686 -0.809 1.00 0.00 C ATOM 290 OD1 ASP A 23 -10.001 -0.311 -1.999 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.814 -0.182 0.038 1.00 0.00 O ATOM 0 H ASP A 23 -7.559 -3.984 -0.330 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.631 -2.903 -2.148 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.612 -2.385 0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.219 -1.383 0.059 1.00 0.00 H new ATOM 296 N LYS A 24 -8.063 -1.525 -3.505 1.00 0.00 N ATOM 297 CA LYS A 24 -7.121 -0.879 -4.411 1.00 0.00 C ATOM 298 C LYS A 24 -6.735 0.505 -3.898 1.00 0.00 C ATOM 299 O LYS A 24 -5.594 0.939 -4.052 1.00 0.00 O ATOM 300 CB LYS A 24 -7.725 -0.766 -5.812 1.00 0.00 C ATOM 301 CG LYS A 24 -8.782 0.318 -5.933 1.00 0.00 C ATOM 302 CD LYS A 24 -8.172 1.651 -6.331 1.00 0.00 C ATOM 303 CE LYS A 24 -8.121 1.812 -7.843 1.00 0.00 C ATOM 304 NZ LYS A 24 -6.883 1.222 -8.423 1.00 0.00 N ATOM 0 H LYS A 24 -9.035 -1.492 -3.813 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.222 -1.493 -4.459 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.927 -0.565 -6.527 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.166 -1.724 -6.087 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.525 0.022 -6.673 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.304 0.425 -4.982 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.755 2.463 -5.897 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.165 1.728 -5.922 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.994 1.335 -8.289 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.172 2.871 -8.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.693 1.655 -9.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.081 1.402 -7.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.009 0.196 -8.540 1.00 0.00 H new ATOM 318 N TYR A 25 -7.694 1.192 -3.287 1.00 0.00 N ATOM 319 CA TYR A 25 -7.455 2.528 -2.753 1.00 0.00 C ATOM 320 C TYR A 25 -6.486 2.478 -1.576 1.00 0.00 C ATOM 321 O TYR A 25 -5.559 3.283 -1.483 1.00 0.00 O ATOM 322 CB TYR A 25 -8.773 3.169 -2.316 1.00 0.00 C ATOM 323 CG TYR A 25 -9.672 3.553 -3.470 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.246 4.456 -4.436 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.945 3.012 -3.594 1.00 0.00 C ATOM 326 CE1 TYR A 25 -10.064 4.810 -5.491 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.770 3.360 -4.647 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.325 4.260 -5.592 1.00 0.00 C ATOM 329 OH TYR A 25 -12.142 4.609 -6.643 1.00 0.00 O ATOM 0 H TYR A 25 -8.644 0.846 -3.149 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.009 3.133 -3.542 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.307 2.476 -1.666 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.556 4.058 -1.724 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.259 4.888 -4.361 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.296 2.307 -2.855 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.718 5.514 -6.233 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.757 2.930 -4.729 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.995 4.132 -6.567 1.00 0.00 H new ATOM 339 N LYS A 26 -6.706 1.525 -0.676 1.00 0.00 N ATOM 340 CA LYS A 26 -5.853 1.366 0.495 1.00 0.00 C ATOM 341 C LYS A 26 -4.383 1.305 0.094 1.00 0.00 C ATOM 342 O LYS A 26 -3.552 2.042 0.627 1.00 0.00 O ATOM 343 CB LYS A 26 -6.236 0.098 1.262 1.00 0.00 C ATOM 344 CG LYS A 26 -7.515 0.238 2.070 1.00 0.00 C ATOM 345 CD LYS A 26 -7.664 -0.889 3.078 1.00 0.00 C ATOM 346 CE LYS A 26 -8.530 -0.472 4.257 1.00 0.00 C ATOM 347 NZ LYS A 26 -9.944 -0.241 3.852 1.00 0.00 N ATOM 0 H LYS A 26 -7.469 0.851 -0.736 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.000 2.232 1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.351 -0.723 0.555 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.420 -0.171 1.933 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.514 1.195 2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.373 0.242 1.397 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.105 -1.758 2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.680 -1.190 3.437 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.494 -1.244 5.025 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.126 0.438 4.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.502 0.041 4.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.982 0.514 3.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.338 -1.116 3.452 1.00 0.00 H new ATOM 361 N LEU A 27 -4.068 0.424 -0.849 1.00 0.00 N ATOM 362 CA LEU A 27 -2.697 0.269 -1.324 1.00 0.00 C ATOM 363 C LEU A 27 -2.077 1.624 -1.651 1.00 0.00 C ATOM 364 O LEU A 27 -0.998 1.957 -1.162 1.00 0.00 O ATOM 365 CB LEU A 27 -2.663 -0.632 -2.560 1.00 0.00 C ATOM 366 CG LEU A 27 -1.275 -0.986 -3.095 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.473 -1.736 -2.043 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.389 -1.809 -4.369 1.00 0.00 C ATOM 0 H LEU A 27 -4.743 -0.194 -1.300 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.113 -0.194 -0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.187 -1.558 -2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.224 -0.143 -3.357 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.750 -0.060 -3.330 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.512 -1.980 -2.442 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.361 -1.111 -1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.994 -2.655 -1.776 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.392 -2.052 -4.736 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.933 -2.730 -4.160 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.924 -1.236 -5.126 1.00 0.00 H new ATOM 380 N GLN A 28 -2.768 2.401 -2.479 1.00 0.00 N ATOM 381 CA GLN A 28 -2.285 3.720 -2.869 1.00 0.00 C ATOM 382 C GLN A 28 -1.844 4.521 -1.648 1.00 0.00 C ATOM 383 O GLN A 28 -0.749 5.081 -1.624 1.00 0.00 O ATOM 384 CB GLN A 28 -3.374 4.481 -3.627 1.00 0.00 C ATOM 385 CG GLN A 28 -3.875 3.755 -4.865 1.00 0.00 C ATOM 386 CD GLN A 28 -4.600 4.674 -5.828 1.00 0.00 C ATOM 387 OE1 GLN A 28 -4.341 5.877 -5.870 1.00 0.00 O ATOM 388 NE2 GLN A 28 -5.515 4.112 -6.609 1.00 0.00 N ATOM 0 H GLN A 28 -3.663 2.140 -2.892 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.423 3.585 -3.523 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.214 4.660 -2.956 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.987 5.457 -3.920 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.031 3.292 -5.376 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.545 2.950 -4.563 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.698 3.111 -6.541 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.035 4.681 -7.277 1.00 0.00 H new ATOM 397 N ALA A 29 -2.705 4.572 -0.637 1.00 0.00 N ATOM 398 CA ALA A 29 -2.403 5.303 0.587 1.00 0.00 C ATOM 399 C ALA A 29 -1.244 4.659 1.340 1.00 0.00 C ATOM 400 O ALA A 29 -0.660 5.265 2.238 1.00 0.00 O ATOM 401 CB ALA A 29 -3.636 5.377 1.475 1.00 0.00 C ATOM 0 H ALA A 29 -3.617 4.116 -0.642 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.105 6.315 0.312 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.396 5.926 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.437 5.890 0.943 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.959 4.369 1.733 1.00 0.00 H new ATOM 407 N HIS A 30 -0.917 3.425 0.969 1.00 0.00 N ATOM 408 CA HIS A 30 0.173 2.698 1.610 1.00 0.00 C ATOM 409 C HIS A 30 1.489 2.928 0.872 1.00 0.00 C ATOM 410 O HIS A 30 2.558 2.962 1.483 1.00 0.00 O ATOM 411 CB HIS A 30 -0.142 1.202 1.659 1.00 0.00 C ATOM 412 CG HIS A 30 1.072 0.338 1.806 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.637 0.036 3.027 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.829 -0.291 0.877 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.690 -0.740 2.843 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.828 -0.954 1.547 1.00 0.00 N ATOM 0 H HIS A 30 -1.391 2.908 0.228 1.00 0.00 H new ATOM 0 HA HIS A 30 0.277 3.074 2.628 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.818 1.009 2.492 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.670 0.920 0.748 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.676 -0.275 -0.192 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.329 -1.133 3.620 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.558 -1.520 1.114 1.00 0.00 H new ATOM 424 N LEU A 31 1.403 3.086 -0.444 1.00 0.00 N ATOM 425 CA LEU A 31 2.586 3.313 -1.266 1.00 0.00 C ATOM 426 C LEU A 31 3.267 4.625 -0.891 1.00 0.00 C ATOM 427 O LEU A 31 4.409 4.877 -1.275 1.00 0.00 O ATOM 428 CB LEU A 31 2.207 3.328 -2.748 1.00 0.00 C ATOM 429 CG LEU A 31 1.470 2.092 -3.265 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.188 2.222 -4.754 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.275 0.833 -2.980 1.00 0.00 C ATOM 0 H LEU A 31 0.526 3.061 -0.965 1.00 0.00 H new ATOM 0 HA LEU A 31 3.285 2.497 -1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.583 4.202 -2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.117 3.455 -3.334 1.00 0.00 H new ATOM 0 HG LEU A 31 0.517 2.016 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.663 1.333 -5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.570 3.102 -4.932 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.129 2.324 -5.295 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.735 -0.037 -3.355 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.243 0.900 -3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.424 0.732 -1.905 1.00 0.00 H new ATOM 443 N LYS A 32 2.559 5.458 -0.136 1.00 0.00 N ATOM 444 CA LYS A 32 3.094 6.744 0.296 1.00 0.00 C ATOM 445 C LYS A 32 3.935 6.586 1.559 1.00 0.00 C ATOM 446 O LYS A 32 4.865 7.356 1.797 1.00 0.00 O ATOM 447 CB LYS A 32 1.956 7.735 0.548 1.00 0.00 C ATOM 448 CG LYS A 32 1.435 7.713 1.975 1.00 0.00 C ATOM 449 CD LYS A 32 0.444 8.838 2.224 1.00 0.00 C ATOM 450 CE LYS A 32 -0.955 8.460 1.763 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.192 8.838 0.342 1.00 0.00 N ATOM 0 H LYS A 32 1.612 5.265 0.190 1.00 0.00 H new ATOM 0 HA LYS A 32 3.733 7.129 -0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.303 8.741 0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.135 7.513 -0.133 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.956 6.754 2.174 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.270 7.802 2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.425 9.079 3.287 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.771 9.735 1.699 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.099 7.386 1.882 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.692 8.952 2.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.194 9.083 0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.600 9.657 0.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.947 8.038 -0.276 1.00 0.00 H new ATOM 465 N VAL A 33 3.601 5.584 2.366 1.00 0.00 N ATOM 466 CA VAL A 33 4.327 5.324 3.603 1.00 0.00 C ATOM 467 C VAL A 33 5.821 5.173 3.343 1.00 0.00 C ATOM 468 O VAL A 33 6.642 5.380 4.237 1.00 0.00 O ATOM 469 CB VAL A 33 3.808 4.053 4.302 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.291 3.978 4.216 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.447 2.813 3.695 1.00 0.00 C ATOM 0 H VAL A 33 2.832 4.939 2.185 1.00 0.00 H new ATOM 0 HA VAL A 33 4.160 6.182 4.254 1.00 0.00 H new ATOM 0 HB VAL A 33 4.086 4.099 5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.943 3.074 4.715 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.855 4.851 4.702 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.987 3.955 3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.069 1.924 4.201 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.201 2.759 2.634 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.529 2.866 3.814 1.00 0.00 H new ATOM 481 N HIS A 34 6.168 4.812 2.111 1.00 0.00 N ATOM 482 CA HIS A 34 7.565 4.634 1.732 1.00 0.00 C ATOM 483 C HIS A 34 8.207 5.973 1.381 1.00 0.00 C ATOM 484 O HIS A 34 9.272 6.318 1.896 1.00 0.00 O ATOM 485 CB HIS A 34 7.676 3.676 0.546 1.00 0.00 C ATOM 486 CG HIS A 34 6.983 2.367 0.767 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.347 1.481 1.760 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.942 1.795 0.118 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.560 0.421 1.711 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.699 0.586 0.723 1.00 0.00 N ATOM 0 H HIS A 34 5.501 4.637 1.359 1.00 0.00 H new ATOM 0 HA HIS A 34 8.095 4.208 2.584 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.256 4.155 -0.338 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.729 3.489 0.337 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.105 1.622 2.428 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.403 2.212 -0.720 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.612 -0.435 2.367 1.00 0.00 H new