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 -161:sc= -1.58 USER MOD Set 1.2: A 14 THR OG1 : rot 94:sc= 0.0516 USER MOD Set 1.3: A 17 CYS SG : rot 70:sc= 0.328 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.0584 K(o=-1.6,f=-5.1) USER MOD Set 1.5: A 34 HIS : no HE2:sc= -0.386 X(o=-1.6,f=-1.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 130:sc= -0.068 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.832 USER MOD Single : A 24 LYS NZ :NH3+ -157:sc= -0.101 (180deg=-0.485) 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 K(o=0,f=-1) USER MOD Single : A 32 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.265) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.983 -7.308 -3.405 1.00 0.00 N ATOM 105 CA LEU A 10 -3.008 -6.484 -4.112 1.00 0.00 C ATOM 106 C LEU A 10 -1.707 -6.383 -3.323 1.00 0.00 C ATOM 107 O LEU A 10 -1.651 -5.738 -2.276 1.00 0.00 O ATOM 108 CB LEU A 10 -3.578 -5.086 -4.360 1.00 0.00 C ATOM 109 CG LEU A 10 -4.966 -5.030 -4.998 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.507 -3.609 -4.977 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.919 -5.564 -6.423 1.00 0.00 C ATOM 0 HA LEU A 10 -2.794 -6.958 -5.070 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.616 -4.557 -3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.884 -4.541 -5.000 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.638 -5.661 -4.416 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.496 -3.589 -5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.578 -3.262 -3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.836 -2.956 -5.534 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.915 -5.517 -6.862 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.232 -4.960 -7.016 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.576 -6.598 -6.413 1.00 0.00 H new ATOM 123 N LYS A 11 -0.660 -7.023 -3.833 1.00 0.00 N ATOM 124 CA LYS A 11 0.643 -7.003 -3.180 1.00 0.00 C ATOM 125 C LYS A 11 1.420 -5.745 -3.553 1.00 0.00 C ATOM 126 O LYS A 11 1.572 -5.424 -4.733 1.00 0.00 O ATOM 127 CB LYS A 11 1.449 -8.246 -3.565 1.00 0.00 C ATOM 128 CG LYS A 11 1.103 -9.474 -2.740 1.00 0.00 C ATOM 129 CD LYS A 11 2.189 -10.533 -2.835 1.00 0.00 C ATOM 130 CE LYS A 11 1.932 -11.682 -1.873 1.00 0.00 C ATOM 131 NZ LYS A 11 2.545 -11.437 -0.538 1.00 0.00 N ATOM 0 H LYS A 11 -0.689 -7.563 -4.698 1.00 0.00 H new ATOM 0 HA LYS A 11 0.481 -7.002 -2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.279 -8.467 -4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.511 -8.030 -3.452 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.964 -9.186 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.156 -9.890 -3.085 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.238 -10.915 -3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.157 -10.083 -2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.858 -11.826 -1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.334 -12.604 -2.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.347 -12.243 0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.574 -11.325 -0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.143 -10.571 -0.125 1.00 0.00 H new ATOM 145 N CYS A 12 1.911 -5.036 -2.542 1.00 0.00 N ATOM 146 CA CYS A 12 2.674 -3.813 -2.764 1.00 0.00 C ATOM 147 C CYS A 12 3.825 -4.059 -3.736 1.00 0.00 C ATOM 148 O CYS A 12 4.524 -5.070 -3.666 1.00 0.00 O ATOM 149 CB CYS A 12 3.217 -3.279 -1.438 1.00 0.00 C ATOM 150 SG CYS A 12 4.345 -1.859 -1.614 1.00 0.00 S ATOM 0 H CYS A 12 1.794 -5.287 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 12 2.005 -3.071 -3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.379 -2.987 -0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.741 -4.084 -0.922 1.00 0.00 H new ATOM 0 HG CYS A 12 5.056 -1.733 -0.533 1.00 0.00 H new ATOM 155 N PRO A 13 4.027 -3.112 -4.664 1.00 0.00 N ATOM 156 CA PRO A 13 5.092 -3.202 -5.667 1.00 0.00 C ATOM 157 C PRO A 13 6.480 -3.038 -5.056 1.00 0.00 C ATOM 158 O PRO A 13 7.452 -3.628 -5.527 1.00 0.00 O ATOM 159 CB PRO A 13 4.785 -2.041 -6.616 1.00 0.00 C ATOM 160 CG PRO A 13 4.028 -1.063 -5.786 1.00 0.00 C ATOM 161 CD PRO A 13 3.232 -1.881 -4.806 1.00 0.00 C ATOM 0 HA PRO A 13 5.110 -4.176 -6.155 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.700 -1.600 -7.011 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.197 -2.374 -7.471 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.705 -0.384 -5.268 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.373 -0.450 -6.405 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.116 -1.365 -3.853 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.229 -2.091 -5.179 1.00 0.00 H new ATOM 169 N THR A 14 6.565 -2.231 -4.002 1.00 0.00 N ATOM 170 CA THR A 14 7.834 -1.988 -3.327 1.00 0.00 C ATOM 171 C THR A 14 8.547 -3.297 -3.009 1.00 0.00 C ATOM 172 O THR A 14 8.136 -4.038 -2.116 1.00 0.00 O ATOM 173 CB THR A 14 7.632 -1.197 -2.021 1.00 0.00 C ATOM 174 OG1 THR A 14 7.002 0.059 -2.301 1.00 0.00 O ATOM 175 CG2 THR A 14 8.962 -0.958 -1.322 1.00 0.00 C ATOM 0 H THR A 14 5.770 -1.735 -3.598 1.00 0.00 H new ATOM 0 HA THR A 14 8.448 -1.400 -4.009 1.00 0.00 H new ATOM 0 HB THR A 14 6.993 -1.784 -1.362 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.032 -0.030 -2.193 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.794 -0.398 -0.402 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.425 -1.916 -1.084 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.621 -0.389 -1.978 1.00 0.00 H new ATOM 183 N ASP A 15 9.617 -3.576 -3.745 1.00 0.00 N ATOM 184 CA ASP A 15 10.389 -4.796 -3.540 1.00 0.00 C ATOM 185 C ASP A 15 10.492 -5.131 -2.055 1.00 0.00 C ATOM 186 O ASP A 15 10.027 -6.179 -1.611 1.00 0.00 O ATOM 187 CB ASP A 15 11.788 -4.647 -4.140 1.00 0.00 C ATOM 188 CG ASP A 15 11.753 -4.395 -5.635 1.00 0.00 C ATOM 189 OD1 ASP A 15 11.437 -3.255 -6.037 1.00 0.00 O ATOM 190 OD2 ASP A 15 12.039 -5.337 -6.403 1.00 0.00 O ATOM 0 H ASP A 15 9.970 -2.974 -4.489 1.00 0.00 H new ATOM 0 HA ASP A 15 9.871 -5.613 -4.043 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.305 -3.824 -3.648 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.364 -5.551 -3.940 1.00 0.00 H new ATOM 195 N GLY A 16 11.108 -4.232 -1.292 1.00 0.00 N ATOM 196 CA GLY A 16 11.262 -4.451 0.134 1.00 0.00 C ATOM 197 C GLY A 16 9.978 -4.206 0.901 1.00 0.00 C ATOM 198 O GLY A 16 9.962 -3.453 1.874 1.00 0.00 O ATOM 0 H GLY A 16 11.503 -3.357 -1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.595 -5.474 0.307 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.042 -3.793 0.517 1.00 0.00 H new ATOM 202 N CYS A 17 8.897 -4.842 0.461 1.00 0.00 N ATOM 203 CA CYS A 17 7.601 -4.688 1.110 1.00 0.00 C ATOM 204 C CYS A 17 6.695 -5.877 0.805 1.00 0.00 C ATOM 205 O CYS A 17 6.660 -6.371 -0.322 1.00 0.00 O ATOM 206 CB CYS A 17 6.930 -3.391 0.654 1.00 0.00 C ATOM 207 SG CYS A 17 5.633 -2.788 1.783 1.00 0.00 S ATOM 0 H CYS A 17 8.893 -5.469 -0.343 1.00 0.00 H new ATOM 0 HA CYS A 17 7.765 -4.646 2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.692 -2.619 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.494 -3.547 -0.333 1.00 0.00 H new ATOM 0 HG CYS A 17 6.179 -2.363 2.884 1.00 0.00 H new ATOM 212 N ASP A 18 5.964 -6.331 1.816 1.00 0.00 N ATOM 213 CA ASP A 18 5.056 -7.462 1.657 1.00 0.00 C ATOM 214 C ASP A 18 3.657 -7.109 2.151 1.00 0.00 C ATOM 215 O ASP A 18 2.990 -7.922 2.792 1.00 0.00 O ATOM 216 CB ASP A 18 5.586 -8.680 2.415 1.00 0.00 C ATOM 217 CG ASP A 18 6.617 -9.454 1.618 1.00 0.00 C ATOM 218 OD1 ASP A 18 7.226 -8.862 0.702 1.00 0.00 O ATOM 219 OD2 ASP A 18 6.815 -10.652 1.909 1.00 0.00 O ATOM 0 H ASP A 18 5.982 -5.934 2.755 1.00 0.00 H new ATOM 0 HA ASP A 18 4.997 -7.702 0.595 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.028 -8.354 3.356 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.754 -9.339 2.665 1.00 0.00 H new ATOM 224 N TYR A 19 3.218 -5.892 1.850 1.00 0.00 N ATOM 225 CA TYR A 19 1.899 -5.430 2.267 1.00 0.00 C ATOM 226 C TYR A 19 0.847 -5.765 1.214 1.00 0.00 C ATOM 227 O TYR A 19 1.038 -5.509 0.025 1.00 0.00 O ATOM 228 CB TYR A 19 1.921 -3.922 2.521 1.00 0.00 C ATOM 229 CG TYR A 19 0.544 -3.300 2.596 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.146 -3.236 3.800 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.067 -2.779 1.462 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.404 -2.670 3.873 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.324 -2.209 1.527 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.988 -2.158 2.734 1.00 0.00 C ATOM 235 OH TYR A 19 -3.241 -1.593 2.802 1.00 0.00 O ATOM 0 H TYR A 19 3.756 -5.207 1.319 1.00 0.00 H new ATOM 0 HA TYR A 19 1.637 -5.944 3.192 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.450 -3.727 3.454 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.487 -3.436 1.726 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.309 -3.636 4.694 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.449 -2.820 0.514 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.927 -2.629 4.817 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.784 -1.806 0.637 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.227 -0.713 2.371 1.00 0.00 H new ATOM 245 N SER A 20 -0.266 -6.338 1.661 1.00 0.00 N ATOM 246 CA SER A 20 -1.349 -6.712 0.759 1.00 0.00 C ATOM 247 C SER A 20 -2.705 -6.358 1.361 1.00 0.00 C ATOM 248 O SER A 20 -2.946 -6.574 2.550 1.00 0.00 O ATOM 249 CB SER A 20 -1.290 -8.209 0.450 1.00 0.00 C ATOM 250 OG SER A 20 -1.132 -8.968 1.636 1.00 0.00 O ATOM 0 H SER A 20 -0.441 -6.553 2.642 1.00 0.00 H new ATOM 0 HA SER A 20 -1.226 -6.152 -0.168 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.203 -8.514 -0.062 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.461 -8.411 -0.228 1.00 0.00 H new ATOM 0 HG SER A 20 -1.099 -9.922 1.412 1.00 0.00 H new ATOM 256 N THR A 21 -3.589 -5.811 0.533 1.00 0.00 N ATOM 257 CA THR A 21 -4.921 -5.425 0.982 1.00 0.00 C ATOM 258 C THR A 21 -5.953 -5.626 -0.121 1.00 0.00 C ATOM 259 O THR A 21 -5.688 -5.397 -1.302 1.00 0.00 O ATOM 260 CB THR A 21 -4.955 -3.955 1.440 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.290 -3.585 1.803 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.450 -3.033 0.340 1.00 0.00 C ATOM 0 H THR A 21 -3.406 -5.625 -0.453 1.00 0.00 H new ATOM 0 HA THR A 21 -5.168 -6.067 1.827 1.00 0.00 H new ATOM 0 HB THR A 21 -4.302 -3.853 2.307 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.302 -2.649 2.095 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.483 -2.000 0.687 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.423 -3.297 0.086 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.081 -3.140 -0.542 1.00 0.00 H new ATOM 270 N PRO A 22 -7.160 -6.062 0.269 1.00 0.00 N ATOM 271 CA PRO A 22 -8.258 -6.302 -0.673 1.00 0.00 C ATOM 272 C PRO A 22 -8.808 -5.009 -1.263 1.00 0.00 C ATOM 273 O PRO A 22 -9.581 -5.032 -2.221 1.00 0.00 O ATOM 274 CB PRO A 22 -9.319 -6.992 0.188 1.00 0.00 C ATOM 275 CG PRO A 22 -9.037 -6.533 1.577 1.00 0.00 C ATOM 276 CD PRO A 22 -7.546 -6.355 1.659 1.00 0.00 C ATOM 0 HA PRO A 22 -7.937 -6.892 -1.532 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.325 -6.713 -0.125 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.250 -8.077 0.108 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.554 -5.598 1.792 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.384 -7.264 2.308 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.275 -5.541 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.054 -7.253 2.032 1.00 0.00 H new ATOM 284 N ASP A 23 -8.405 -3.882 -0.686 1.00 0.00 N ATOM 285 CA ASP A 23 -8.857 -2.578 -1.156 1.00 0.00 C ATOM 286 C ASP A 23 -7.817 -1.940 -2.073 1.00 0.00 C ATOM 287 O ASP A 23 -6.636 -1.869 -1.734 1.00 0.00 O ATOM 288 CB ASP A 23 -9.144 -1.656 0.030 1.00 0.00 C ATOM 289 CG ASP A 23 -10.578 -1.761 0.512 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.454 -2.112 -0.306 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.823 -1.494 1.706 1.00 0.00 O ATOM 0 H ASP A 23 -7.766 -3.846 0.108 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.776 -2.723 -1.724 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.469 -1.903 0.850 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.935 -0.625 -0.256 1.00 0.00 H new ATOM 296 N LYS A 24 -8.265 -1.478 -3.235 1.00 0.00 N ATOM 297 CA LYS A 24 -7.374 -0.846 -4.201 1.00 0.00 C ATOM 298 C LYS A 24 -6.792 0.447 -3.640 1.00 0.00 C ATOM 299 O LYS A 24 -5.577 0.646 -3.645 1.00 0.00 O ATOM 300 CB LYS A 24 -8.124 -0.557 -5.504 1.00 0.00 C ATOM 301 CG LYS A 24 -7.320 0.261 -6.500 1.00 0.00 C ATOM 302 CD LYS A 24 -8.213 0.880 -7.562 1.00 0.00 C ATOM 303 CE LYS A 24 -7.487 1.972 -8.333 1.00 0.00 C ATOM 304 NZ LYS A 24 -7.124 3.121 -7.458 1.00 0.00 N ATOM 0 H LYS A 24 -9.240 -1.529 -3.531 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.554 -1.534 -4.405 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.407 -1.502 -5.967 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.047 -0.026 -5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.780 1.048 -5.974 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.574 -0.375 -6.976 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.548 0.107 -8.253 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.104 1.296 -7.092 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.584 1.559 -8.784 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.119 2.322 -9.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.999 3.974 -8.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.882 3.282 -6.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.237 2.910 -6.958 1.00 0.00 H new ATOM 318 N TYR A 25 -7.666 1.322 -3.155 1.00 0.00 N ATOM 319 CA TYR A 25 -7.238 2.597 -2.591 1.00 0.00 C ATOM 320 C TYR A 25 -6.270 2.382 -1.432 1.00 0.00 C ATOM 321 O TYR A 25 -5.159 2.914 -1.427 1.00 0.00 O ATOM 322 CB TYR A 25 -8.450 3.401 -2.116 1.00 0.00 C ATOM 323 CG TYR A 25 -9.450 3.692 -3.211 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.062 4.327 -4.384 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.785 3.331 -3.073 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.973 4.596 -5.387 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.703 3.594 -4.072 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.292 4.227 -5.226 1.00 0.00 C ATOM 329 OH TYR A 25 -12.203 4.492 -6.223 1.00 0.00 O ATOM 0 H TYR A 25 -8.675 1.172 -3.141 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.723 3.156 -3.372 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.948 2.853 -1.317 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.106 4.343 -1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.029 4.616 -4.514 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.111 2.837 -2.170 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.654 5.092 -6.292 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.736 3.305 -3.950 1.00 0.00 H new ATOM 0 HH TYR A 25 -13.087 4.167 -5.953 1.00 0.00 H new ATOM 339 N LYS A 26 -6.699 1.597 -0.449 1.00 0.00 N ATOM 340 CA LYS A 26 -5.872 1.308 0.716 1.00 0.00 C ATOM 341 C LYS A 26 -4.420 1.079 0.310 1.00 0.00 C ATOM 342 O LYS A 26 -3.498 1.350 1.081 1.00 0.00 O ATOM 343 CB LYS A 26 -6.406 0.078 1.454 1.00 0.00 C ATOM 344 CG LYS A 26 -7.454 0.405 2.503 1.00 0.00 C ATOM 345 CD LYS A 26 -7.705 -0.774 3.428 1.00 0.00 C ATOM 346 CE LYS A 26 -8.625 -0.394 4.578 1.00 0.00 C ATOM 347 NZ LYS A 26 -9.145 -1.593 5.291 1.00 0.00 N ATOM 0 H LYS A 26 -7.616 1.149 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.913 2.170 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.834 -0.613 0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.574 -0.438 1.933 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.128 1.265 3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.385 0.688 2.012 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.148 -1.594 2.862 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.756 -1.136 3.824 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.085 0.241 5.281 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.461 0.192 4.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.768 -1.292 6.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.682 -2.186 4.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.349 -2.139 5.678 1.00 0.00 H new ATOM 361 N LEU A 27 -4.222 0.581 -0.906 1.00 0.00 N ATOM 362 CA LEU A 27 -2.881 0.318 -1.416 1.00 0.00 C ATOM 363 C LEU A 27 -2.189 1.614 -1.823 1.00 0.00 C ATOM 364 O LEU A 27 -1.163 1.986 -1.253 1.00 0.00 O ATOM 365 CB LEU A 27 -2.946 -0.636 -2.610 1.00 0.00 C ATOM 366 CG LEU A 27 -1.606 -1.017 -3.239 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.760 -1.809 -2.254 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.824 -1.813 -4.518 1.00 0.00 C ATOM 0 H LEU A 27 -4.973 0.351 -1.557 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.301 -0.147 -0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.448 -1.550 -2.292 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.569 -0.181 -3.380 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.072 -0.101 -3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.190 -2.071 -2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.574 -1.205 -1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.289 -2.719 -1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.859 -2.076 -4.952 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.379 -2.723 -4.290 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.390 -1.211 -5.229 1.00 0.00 H new ATOM 380 N GLN A 28 -2.757 2.298 -2.811 1.00 0.00 N ATOM 381 CA GLN A 28 -2.195 3.554 -3.293 1.00 0.00 C ATOM 382 C GLN A 28 -1.794 4.453 -2.128 1.00 0.00 C ATOM 383 O GLN A 28 -0.782 5.150 -2.190 1.00 0.00 O ATOM 384 CB GLN A 28 -3.202 4.278 -4.188 1.00 0.00 C ATOM 385 CG GLN A 28 -4.121 5.222 -3.430 1.00 0.00 C ATOM 386 CD GLN A 28 -5.007 6.038 -4.351 1.00 0.00 C ATOM 387 OE1 GLN A 28 -4.671 6.266 -5.513 1.00 0.00 O ATOM 388 NE2 GLN A 28 -6.146 6.484 -3.835 1.00 0.00 N ATOM 0 H GLN A 28 -3.606 2.003 -3.293 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.303 3.324 -3.875 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.661 4.843 -4.947 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.807 3.538 -4.712 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.746 4.645 -2.748 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.520 5.896 -2.819 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -6.385 6.271 -2.866 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.782 7.039 -4.407 1.00 0.00 H new ATOM 397 N ALA A 29 -2.595 4.432 -1.068 1.00 0.00 N ATOM 398 CA ALA A 29 -2.322 5.244 0.111 1.00 0.00 C ATOM 399 C ALA A 29 -1.115 4.713 0.877 1.00 0.00 C ATOM 400 O ALA A 29 -0.346 5.481 1.454 1.00 0.00 O ATOM 401 CB ALA A 29 -3.545 5.289 1.016 1.00 0.00 C ATOM 0 H ALA A 29 -3.438 3.862 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.092 6.256 -0.222 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.327 5.899 1.893 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.384 5.723 0.472 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.801 4.278 1.332 1.00 0.00 H new ATOM 407 N HIS A 30 -0.956 3.393 0.879 1.00 0.00 N ATOM 408 CA HIS A 30 0.158 2.758 1.574 1.00 0.00 C ATOM 409 C HIS A 30 1.480 3.068 0.878 1.00 0.00 C ATOM 410 O HIS A 30 2.494 3.318 1.532 1.00 0.00 O ATOM 411 CB HIS A 30 -0.052 1.246 1.645 1.00 0.00 C ATOM 412 CG HIS A 30 1.215 0.473 1.848 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.716 0.163 3.095 1.00 0.00 N ATOM 414 CD2 HIS A 30 2.084 -0.053 0.954 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.838 -0.520 2.959 1.00 0.00 C ATOM 416 NE2 HIS A 30 3.084 -0.665 1.669 1.00 0.00 N ATOM 0 H HIS A 30 -1.584 2.743 0.407 1.00 0.00 H new ATOM 0 HA HIS A 30 0.198 3.159 2.587 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.739 1.021 2.460 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.529 0.910 0.724 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.006 -0.001 -0.122 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.450 -0.896 3.765 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.886 -1.152 1.269 1.00 0.00 H new ATOM 424 N LEU A 31 1.462 3.049 -0.450 1.00 0.00 N ATOM 425 CA LEU A 31 2.660 3.327 -1.235 1.00 0.00 C ATOM 426 C LEU A 31 3.320 4.625 -0.781 1.00 0.00 C ATOM 427 O LEU A 31 4.494 4.868 -1.060 1.00 0.00 O ATOM 428 CB LEU A 31 2.311 3.412 -2.722 1.00 0.00 C ATOM 429 CG LEU A 31 1.500 2.245 -3.288 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.179 2.481 -4.756 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.254 0.935 -3.110 1.00 0.00 C ATOM 0 H LEU A 31 0.632 2.844 -1.006 1.00 0.00 H new ATOM 0 HA LEU A 31 3.364 2.509 -1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.753 4.333 -2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.239 3.493 -3.289 1.00 0.00 H new ATOM 0 HG LEU A 31 0.562 2.179 -2.737 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.602 1.641 -5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.598 3.398 -4.859 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.107 2.574 -5.321 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.662 0.116 -3.518 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.208 0.990 -3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.433 0.759 -2.049 1.00 0.00 H new ATOM 443 N LYS A 32 2.557 5.456 -0.078 1.00 0.00 N ATOM 444 CA LYS A 32 3.067 6.728 0.419 1.00 0.00 C ATOM 445 C LYS A 32 3.896 6.526 1.684 1.00 0.00 C ATOM 446 O LYS A 32 4.853 7.258 1.934 1.00 0.00 O ATOM 447 CB LYS A 32 1.910 7.689 0.702 1.00 0.00 C ATOM 448 CG LYS A 32 1.110 8.059 -0.534 1.00 0.00 C ATOM 449 CD LYS A 32 0.396 9.389 -0.360 1.00 0.00 C ATOM 450 CE LYS A 32 -0.950 9.213 0.327 1.00 0.00 C ATOM 451 NZ LYS A 32 -0.821 9.213 1.810 1.00 0.00 N ATOM 0 H LYS A 32 1.583 5.271 0.160 1.00 0.00 H new ATOM 0 HA LYS A 32 3.709 7.158 -0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.242 7.235 1.434 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.306 8.598 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.775 8.112 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.379 7.278 -0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.020 10.064 0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.250 9.855 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.621 10.015 0.021 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.404 8.277 0.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.735 9.464 2.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.535 8.267 2.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.102 9.908 2.096 1.00 0.00 H new ATOM 465 N VAL A 33 3.522 5.527 2.477 1.00 0.00 N ATOM 466 CA VAL A 33 4.232 5.227 3.714 1.00 0.00 C ATOM 467 C VAL A 33 5.735 5.130 3.476 1.00 0.00 C ATOM 468 O VAL A 33 6.535 5.350 4.386 1.00 0.00 O ATOM 469 CB VAL A 33 3.737 3.909 4.340 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.231 3.950 4.547 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.133 2.725 3.472 1.00 0.00 C ATOM 0 H VAL A 33 2.731 4.912 2.285 1.00 0.00 H new ATOM 0 HA VAL A 33 4.028 6.047 4.402 1.00 0.00 H new ATOM 0 HB VAL A 33 4.210 3.789 5.314 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.899 3.011 4.990 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.978 4.775 5.213 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.736 4.093 3.587 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.775 1.803 3.930 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.690 2.835 2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.219 2.687 3.381 1.00 0.00 H new ATOM 481 N HIS A 34 6.113 4.799 2.245 1.00 0.00 N ATOM 482 CA HIS A 34 7.521 4.674 1.886 1.00 0.00 C ATOM 483 C HIS A 34 8.141 6.045 1.633 1.00 0.00 C ATOM 484 O HIS A 34 9.178 6.385 2.204 1.00 0.00 O ATOM 485 CB HIS A 34 7.677 3.795 0.645 1.00 0.00 C ATOM 486 CG HIS A 34 7.014 2.458 0.771 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.207 1.621 1.851 1.00 0.00 N ATOM 488 CD2 HIS A 34 6.154 1.814 -0.053 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.496 0.520 1.684 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.848 0.612 0.537 1.00 0.00 N ATOM 0 H HIS A 34 5.464 4.613 1.480 1.00 0.00 H new ATOM 0 HA HIS A 34 8.043 4.207 2.721 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.260 4.318 -0.216 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.738 3.648 0.445 1.00 0.00 H new ATOM 0 HD1 HIS A 34 7.805 1.821 2.653 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.779 2.178 -0.998 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.452 -0.314 2.369 1.00 0.00 H new