USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot -128:sc= 0.858 USER MOD Set 1.2: A 19 CYS SG : rot 142:sc= 0.663 USER MOD Set 1.3: A 23 TYR OH : rot 150:sc= -1.89 USER MOD Set 1.4: A 32 HIS : no HE2:sc= -3.61 K(o=-14,f=-15) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -9.87! C(o=-14!,f=-18!) USER MOD Single : A 17 THR OG1 : rot -22:sc= 0.286 USER MOD Single : A 22 LYS NZ :NH3+ 153:sc= -0.173 (180deg=-0.736) USER MOD Single : A 24 SER OG : rot 180:sc= -0.026 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 86:sc= 0.551 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.317 K(o=-0.32,f=-1.7) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.254 13.346 0.384 1.00 0.00 N ATOM 143 CA PRO A 14 0.788 11.981 0.352 1.00 0.00 C ATOM 144 C PRO A 14 0.638 11.268 1.691 1.00 0.00 C ATOM 145 O PRO A 14 1.469 11.427 2.584 1.00 0.00 O ATOM 146 CB PRO A 14 2.267 12.187 0.017 1.00 0.00 C ATOM 147 CG PRO A 14 2.577 13.562 0.499 1.00 0.00 C ATOM 148 CD PRO A 14 1.318 14.361 0.307 1.00 0.00 C ATOM 0 HA PRO A 14 0.259 11.353 -0.364 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.892 11.444 0.512 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.447 12.093 -1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.876 13.550 1.547 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.404 13.996 -0.063 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.204 15.122 1.079 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.312 14.877 -0.653 1.00 0.00 H new ATOM 156 N GLU A 15 -0.426 10.483 1.823 1.00 0.00 N ATOM 157 CA GLU A 15 -0.683 9.746 3.055 1.00 0.00 C ATOM 158 C GLU A 15 -1.370 8.415 2.759 1.00 0.00 C ATOM 159 O GLU A 15 -1.862 8.189 1.654 1.00 0.00 O ATOM 160 CB GLU A 15 -1.548 10.579 4.002 1.00 0.00 C ATOM 161 CG GLU A 15 -3.031 10.531 3.674 1.00 0.00 C ATOM 162 CD GLU A 15 -3.772 11.769 4.139 1.00 0.00 C ATOM 163 OE1 GLU A 15 -4.025 11.886 5.357 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.099 12.621 3.287 1.00 0.00 O ATOM 0 H GLU A 15 -1.124 10.341 1.093 1.00 0.00 H new ATOM 0 HA GLU A 15 0.275 9.543 3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.399 10.226 5.022 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.211 11.615 3.971 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.158 10.420 2.597 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.474 9.651 4.140 1.00 0.00 H new ATOM 171 N CYS A 16 -1.398 7.537 3.756 1.00 0.00 N ATOM 172 CA CYS A 16 -2.022 6.228 3.605 1.00 0.00 C ATOM 173 C CYS A 16 -3.097 6.013 4.667 1.00 0.00 C ATOM 174 O CYS A 16 -2.876 5.321 5.661 1.00 0.00 O ATOM 175 CB CYS A 16 -0.968 5.123 3.700 1.00 0.00 C ATOM 176 SG CYS A 16 -1.394 3.609 2.782 1.00 0.00 S ATOM 0 H CYS A 16 -0.996 7.708 4.677 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.493 6.188 2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.019 5.507 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.817 4.869 4.749 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.282 2.579 3.568 1.00 0.00 H new ATOM 181 N THR A 17 -4.265 6.610 4.448 1.00 0.00 N ATOM 182 CA THR A 17 -5.375 6.485 5.384 1.00 0.00 C ATOM 183 C THR A 17 -5.659 5.023 5.708 1.00 0.00 C ATOM 184 O THR A 17 -6.334 4.714 6.691 1.00 0.00 O ATOM 185 CB THR A 17 -6.656 7.134 4.827 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.742 6.934 5.738 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.012 6.549 3.468 1.00 0.00 C ATOM 0 H THR A 17 -4.466 7.185 3.630 1.00 0.00 H new ATOM 0 HA THR A 17 -5.080 7.006 6.295 1.00 0.00 H new ATOM 0 HB THR A 17 -6.474 8.202 4.708 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.549 6.165 6.314 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.920 7.023 3.095 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.195 6.729 2.769 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.176 5.476 3.566 1.00 0.00 H new ATOM 195 N LEU A 18 -5.139 4.126 4.877 1.00 0.00 N ATOM 196 CA LEU A 18 -5.337 2.695 5.076 1.00 0.00 C ATOM 197 C LEU A 18 -4.404 2.162 6.160 1.00 0.00 C ATOM 198 O LEU A 18 -4.833 1.445 7.065 1.00 0.00 O ATOM 199 CB LEU A 18 -5.099 1.940 3.767 1.00 0.00 C ATOM 200 CG LEU A 18 -4.776 0.452 3.899 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.034 -0.340 4.223 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.130 -0.069 2.624 1.00 0.00 C ATOM 0 H LEU A 18 -4.577 4.365 4.060 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.366 2.537 5.398 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.987 2.044 3.144 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.279 2.423 3.236 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.069 0.325 4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.785 -1.397 4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.455 0.015 5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.764 -0.206 3.425 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.907 -1.130 2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.813 0.071 1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.206 0.478 2.434 1.00 0.00 H new ATOM 214 N CYS A 19 -3.128 2.518 6.062 1.00 0.00 N ATOM 215 CA CYS A 19 -2.135 2.078 7.035 1.00 0.00 C ATOM 216 C CYS A 19 -1.820 3.189 8.032 1.00 0.00 C ATOM 217 O CYS A 19 -0.939 3.047 8.878 1.00 0.00 O ATOM 218 CB CYS A 19 -0.853 1.639 6.323 1.00 0.00 C ATOM 219 SG CYS A 19 -1.140 0.648 4.821 1.00 0.00 S ATOM 0 H CYS A 19 -2.757 3.110 5.319 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.549 1.230 7.581 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.276 2.525 6.057 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.245 1.059 7.017 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.274 0.980 3.910 1.00 0.00 H new ATOM 224 N GLY A 20 -2.548 4.297 7.925 1.00 0.00 N ATOM 225 CA GLY A 20 -2.332 5.416 8.823 1.00 0.00 C ATOM 226 C GLY A 20 -0.929 5.979 8.721 1.00 0.00 C ATOM 227 O GLY A 20 -0.466 6.680 9.622 1.00 0.00 O ATOM 0 H GLY A 20 -3.283 4.439 7.232 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.053 6.202 8.599 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.518 5.096 9.848 1.00 0.00 H new ATOM 231 N VAL A 21 -0.248 5.671 7.622 1.00 0.00 N ATOM 232 CA VAL A 21 1.112 6.150 7.406 1.00 0.00 C ATOM 233 C VAL A 21 1.127 7.360 6.479 1.00 0.00 C ATOM 234 O VAL A 21 0.795 7.256 5.298 1.00 0.00 O ATOM 235 CB VAL A 21 2.008 5.048 6.809 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.436 5.547 6.652 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.963 3.798 7.675 1.00 0.00 C ATOM 0 H VAL A 21 -0.616 5.092 6.867 1.00 0.00 H new ATOM 0 HA VAL A 21 1.505 6.438 8.381 1.00 0.00 H new ATOM 0 HB VAL A 21 1.628 4.791 5.820 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.054 4.755 6.229 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.449 6.411 5.987 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.831 5.833 7.627 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.601 3.030 7.239 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.317 4.037 8.678 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.938 3.430 7.730 1.00 0.00 H new ATOM 247 N LYS A 22 1.516 8.509 7.021 1.00 0.00 N ATOM 248 CA LYS A 22 1.577 9.741 6.243 1.00 0.00 C ATOM 249 C LYS A 22 2.979 9.963 5.685 1.00 0.00 C ATOM 250 O LYS A 22 3.883 10.392 6.402 1.00 0.00 O ATOM 251 CB LYS A 22 1.166 10.935 7.107 1.00 0.00 C ATOM 252 CG LYS A 22 0.656 12.119 6.305 1.00 0.00 C ATOM 253 CD LYS A 22 1.791 12.858 5.617 1.00 0.00 C ATOM 254 CE LYS A 22 1.410 14.297 5.302 1.00 0.00 C ATOM 255 NZ LYS A 22 1.124 15.078 6.537 1.00 0.00 N ATOM 0 H LYS A 22 1.794 8.613 7.997 1.00 0.00 H new ATOM 0 HA LYS A 22 0.883 9.648 5.408 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.391 10.618 7.804 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.021 11.252 7.704 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.059 11.773 5.559 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.122 12.803 6.964 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.674 12.846 6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.057 12.341 4.695 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.219 14.774 4.750 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.533 14.307 4.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.317 16.085 6.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.125 14.957 6.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.730 14.738 7.311 1.00 0.00 H new ATOM 269 N TYR A 23 3.153 9.669 4.401 1.00 0.00 N ATOM 270 CA TYR A 23 4.445 9.836 3.746 1.00 0.00 C ATOM 271 C TYR A 23 4.962 11.261 3.917 1.00 0.00 C ATOM 272 O TYR A 23 4.212 12.166 4.280 1.00 0.00 O ATOM 273 CB TYR A 23 4.335 9.496 2.259 1.00 0.00 C ATOM 274 CG TYR A 23 3.287 8.450 1.953 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.183 7.297 2.722 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.402 8.613 0.894 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.228 6.338 2.445 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.443 7.660 0.612 1.00 0.00 C ATOM 279 CZ TYR A 23 1.360 6.524 1.390 1.00 0.00 C ATOM 280 OH TYR A 23 0.407 5.572 1.111 1.00 0.00 O ATOM 0 H TYR A 23 2.415 9.314 3.793 1.00 0.00 H new ATOM 0 HA TYR A 23 5.153 9.153 4.216 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.103 10.405 1.703 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.303 9.143 1.903 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.860 7.148 3.550 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.465 9.500 0.281 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.162 5.447 3.052 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.762 7.803 -0.213 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.379 6.002 0.714 1.00 0.00 H new ATOM 290 N SER A 24 6.251 11.451 3.652 1.00 0.00 N ATOM 291 CA SER A 24 6.871 12.765 3.779 1.00 0.00 C ATOM 292 C SER A 24 6.993 13.442 2.417 1.00 0.00 C ATOM 293 O SER A 24 6.686 12.845 1.385 1.00 0.00 O ATOM 294 CB SER A 24 8.253 12.639 4.424 1.00 0.00 C ATOM 295 OG SER A 24 8.721 13.898 4.875 1.00 0.00 O ATOM 0 H SER A 24 6.886 10.712 3.348 1.00 0.00 H new ATOM 0 HA SER A 24 6.235 13.380 4.415 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.205 11.944 5.262 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.957 12.222 3.704 1.00 0.00 H new ATOM 0 HG SER A 24 9.605 13.791 5.285 1.00 0.00 H new ATOM 301 N ALA A 25 7.442 14.693 2.423 1.00 0.00 N ATOM 302 CA ALA A 25 7.606 15.452 1.190 1.00 0.00 C ATOM 303 C ALA A 25 8.498 14.707 0.202 1.00 0.00 C ATOM 304 O ALA A 25 8.508 15.011 -0.991 1.00 0.00 O ATOM 305 CB ALA A 25 8.181 16.828 1.489 1.00 0.00 C ATOM 0 H ALA A 25 7.699 15.202 3.269 1.00 0.00 H new ATOM 0 HA ALA A 25 6.624 15.573 0.734 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.298 17.383 0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.505 17.369 2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.152 16.719 1.971 1.00 0.00 H new ATOM 311 N ARG A 26 9.247 13.732 0.707 1.00 0.00 N ATOM 312 CA ARG A 26 10.144 12.946 -0.132 1.00 0.00 C ATOM 313 C ARG A 26 9.502 11.617 -0.519 1.00 0.00 C ATOM 314 O ARG A 26 9.295 11.336 -1.700 1.00 0.00 O ATOM 315 CB ARG A 26 11.466 12.693 0.596 1.00 0.00 C ATOM 316 CG ARG A 26 12.572 12.178 -0.311 1.00 0.00 C ATOM 317 CD ARG A 26 13.916 12.171 0.399 1.00 0.00 C ATOM 318 NE ARG A 26 14.926 11.428 -0.349 1.00 0.00 N ATOM 319 CZ ARG A 26 15.016 10.103 -0.347 1.00 0.00 C ATOM 320 NH1 ARG A 26 14.159 9.378 0.360 1.00 0.00 N ATOM 321 NH2 ARG A 26 15.963 9.499 -1.054 1.00 0.00 N ATOM 0 H ARG A 26 9.251 13.468 1.692 1.00 0.00 H new ATOM 0 HA ARG A 26 10.340 13.513 -1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.795 13.620 1.066 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.298 11.972 1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.330 11.169 -0.645 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.633 12.802 -1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.254 13.197 0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.801 11.730 1.389 1.00 0.00 H new ATOM 0 HE ARG A 26 15.600 11.956 -0.904 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.429 9.838 0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.230 8.360 0.360 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.623 10.053 -1.600 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.031 8.481 -1.051 1.00 0.00 H new ATOM 335 N LEU A 27 9.188 10.804 0.484 1.00 0.00 N ATOM 336 CA LEU A 27 8.569 9.504 0.249 1.00 0.00 C ATOM 337 C LEU A 27 7.437 9.615 -0.767 1.00 0.00 C ATOM 338 O LEU A 27 6.840 10.679 -0.933 1.00 0.00 O ATOM 339 CB LEU A 27 8.036 8.926 1.562 1.00 0.00 C ATOM 340 CG LEU A 27 7.493 7.499 1.495 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.556 6.546 0.970 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.002 7.050 2.864 1.00 0.00 C ATOM 0 H LEU A 27 9.352 11.022 1.467 1.00 0.00 H new ATOM 0 HA LEU A 27 9.329 8.835 -0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.838 8.954 2.300 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.243 9.578 1.928 1.00 0.00 H new ATOM 0 HG LEU A 27 6.649 7.485 0.805 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.150 5.535 0.930 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.860 6.855 -0.030 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.420 6.564 1.634 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.619 6.032 2.797 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.828 7.081 3.575 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.207 7.715 3.202 1.00 0.00 H new ATOM 354 N SER A 28 7.146 8.509 -1.445 1.00 0.00 N ATOM 355 CA SER A 28 6.087 8.482 -2.446 1.00 0.00 C ATOM 356 C SER A 28 5.179 7.273 -2.245 1.00 0.00 C ATOM 357 O SER A 28 5.624 6.218 -1.792 1.00 0.00 O ATOM 358 CB SER A 28 6.687 8.455 -3.853 1.00 0.00 C ATOM 359 OG SER A 28 7.597 9.525 -4.041 1.00 0.00 O ATOM 0 H SER A 28 7.629 7.620 -1.319 1.00 0.00 H new ATOM 0 HA SER A 28 5.489 9.386 -2.331 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.198 7.506 -4.015 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.889 8.518 -4.593 1.00 0.00 H new ATOM 0 HG SER A 28 7.968 9.484 -4.947 1.00 0.00 H new ATOM 365 N ILE A 29 3.905 7.435 -2.585 1.00 0.00 N ATOM 366 CA ILE A 29 2.934 6.357 -2.443 1.00 0.00 C ATOM 367 C ILE A 29 3.560 5.006 -2.771 1.00 0.00 C ATOM 368 O ILE A 29 3.375 4.031 -2.043 1.00 0.00 O ATOM 369 CB ILE A 29 1.711 6.578 -3.352 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.729 5.412 -3.214 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.149 6.739 -4.800 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.035 5.417 -1.908 1.00 0.00 C ATOM 0 H ILE A 29 3.521 8.302 -2.961 1.00 0.00 H new ATOM 0 HA ILE A 29 2.609 6.361 -1.403 1.00 0.00 H new ATOM 0 HB ILE A 29 1.207 7.493 -3.041 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.020 5.445 -4.041 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.277 4.474 -3.302 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.273 6.894 -5.430 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.814 7.598 -4.885 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.674 5.840 -5.124 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.712 4.563 -1.879 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.666 5.353 -1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.611 6.339 -1.827 1.00 0.00 H new ATOM 384 N ARG A 30 4.304 4.957 -3.871 1.00 0.00 N ATOM 385 CA ARG A 30 4.959 3.725 -4.296 1.00 0.00 C ATOM 386 C ARG A 30 5.876 3.191 -3.199 1.00 0.00 C ATOM 387 O ARG A 30 5.602 2.151 -2.599 1.00 0.00 O ATOM 388 CB ARG A 30 5.763 3.965 -5.575 1.00 0.00 C ATOM 389 CG ARG A 30 4.942 3.824 -6.846 1.00 0.00 C ATOM 390 CD ARG A 30 4.300 5.144 -7.244 1.00 0.00 C ATOM 391 NE ARG A 30 3.032 4.948 -7.942 1.00 0.00 N ATOM 392 CZ ARG A 30 2.511 5.835 -8.782 1.00 0.00 C ATOM 393 NH1 ARG A 30 3.145 6.974 -9.027 1.00 0.00 N ATOM 394 NH2 ARG A 30 1.353 5.584 -9.379 1.00 0.00 N ATOM 0 H ARG A 30 4.468 5.755 -4.484 1.00 0.00 H new ATOM 0 HA ARG A 30 4.187 2.982 -4.494 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.195 4.965 -5.540 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.594 3.260 -5.609 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.580 3.470 -7.655 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.168 3.071 -6.699 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.133 5.749 -6.353 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.984 5.701 -7.884 1.00 0.00 H new ATOM 0 HE ARG A 30 2.519 4.083 -7.775 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.035 7.171 -8.570 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.742 7.653 -9.673 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.862 4.709 -9.193 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.953 6.266 -10.024 1.00 0.00 H new ATOM 408 N ASP A 31 6.964 3.908 -2.943 1.00 0.00 N ATOM 409 CA ASP A 31 7.921 3.507 -1.919 1.00 0.00 C ATOM 410 C ASP A 31 7.209 2.872 -0.729 1.00 0.00 C ATOM 411 O ASP A 31 7.677 1.880 -0.169 1.00 0.00 O ATOM 412 CB ASP A 31 8.740 4.712 -1.455 1.00 0.00 C ATOM 413 CG ASP A 31 9.696 5.208 -2.522 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.220 4.370 -3.285 1.00 0.00 O ATOM 415 OD2 ASP A 31 9.920 6.434 -2.594 1.00 0.00 O ATOM 0 H ASP A 31 7.205 4.771 -3.431 1.00 0.00 H new ATOM 0 HA ASP A 31 8.593 2.768 -2.355 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.065 5.520 -1.173 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.305 4.442 -0.563 1.00 0.00 H new ATOM 420 N HIS A 32 6.075 3.451 -0.346 1.00 0.00 N ATOM 421 CA HIS A 32 5.298 2.941 0.778 1.00 0.00 C ATOM 422 C HIS A 32 4.705 1.574 0.453 1.00 0.00 C ATOM 423 O HIS A 32 5.128 0.556 1.002 1.00 0.00 O ATOM 424 CB HIS A 32 4.182 3.922 1.139 1.00 0.00 C ATOM 425 CG HIS A 32 3.307 3.447 2.259 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.729 3.388 3.570 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.026 3.009 2.257 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.746 2.933 4.326 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.701 2.696 3.553 1.00 0.00 N ATOM 0 H HIS A 32 5.674 4.273 -0.797 1.00 0.00 H new ATOM 0 HA HIS A 32 5.967 2.833 1.632 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.625 4.878 1.416 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.566 4.099 0.257 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.655 3.654 3.904 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.380 2.922 1.396 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.789 2.781 5.394 1.00 0.00 H new ATOM 437 N ILE A 33 3.722 1.558 -0.441 1.00 0.00 N ATOM 438 CA ILE A 33 3.071 0.315 -0.838 1.00 0.00 C ATOM 439 C ILE A 33 4.098 -0.749 -1.209 1.00 0.00 C ATOM 440 O ILE A 33 3.814 -1.946 -1.159 1.00 0.00 O ATOM 441 CB ILE A 33 2.121 0.534 -2.031 1.00 0.00 C ATOM 442 CG1 ILE A 33 2.922 0.835 -3.300 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.147 1.663 -1.732 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.056 1.084 -4.515 1.00 0.00 C ATOM 0 H ILE A 33 3.359 2.391 -0.904 1.00 0.00 H new ATOM 0 HA ILE A 33 2.492 -0.026 0.020 1.00 0.00 H new ATOM 0 HB ILE A 33 1.549 -0.379 -2.194 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.549 1.709 -3.125 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.590 -0.001 -3.505 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.483 1.806 -2.584 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.558 1.411 -0.850 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.702 2.583 -1.547 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.690 1.291 -5.377 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.447 0.202 -4.715 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.406 1.939 -4.329 1.00 0.00 H new ATOM 456 N PHE A 34 5.295 -0.305 -1.581 1.00 0.00 N ATOM 457 CA PHE A 34 6.366 -1.219 -1.960 1.00 0.00 C ATOM 458 C PHE A 34 7.176 -1.643 -0.738 1.00 0.00 C ATOM 459 O PHE A 34 8.370 -1.928 -0.840 1.00 0.00 O ATOM 460 CB PHE A 34 7.284 -0.563 -2.993 1.00 0.00 C ATOM 461 CG PHE A 34 6.814 -0.738 -4.409 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.028 -1.930 -5.081 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.159 0.290 -5.067 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.598 -2.093 -6.384 1.00 0.00 C ATOM 465 CE2 PHE A 34 5.726 0.133 -6.370 1.00 0.00 C ATOM 466 CZ PHE A 34 5.945 -1.061 -7.029 1.00 0.00 C ATOM 0 H PHE A 34 5.547 0.682 -1.628 1.00 0.00 H new ATOM 0 HA PHE A 34 5.913 -2.107 -2.400 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.362 0.502 -2.774 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.285 -0.983 -2.896 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.537 -2.741 -4.581 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.985 1.225 -4.556 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.772 -3.027 -6.898 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.217 0.943 -6.872 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.606 -1.187 -8.047 1.00 0.00 H new ATOM 476 N SER A 35 6.519 -1.681 0.417 1.00 0.00 N ATOM 477 CA SER A 35 7.179 -2.065 1.659 1.00 0.00 C ATOM 478 C SER A 35 6.304 -3.020 2.466 1.00 0.00 C ATOM 479 O SER A 35 5.137 -2.735 2.733 1.00 0.00 O ATOM 480 CB SER A 35 7.504 -0.824 2.493 1.00 0.00 C ATOM 481 OG SER A 35 8.538 -0.063 1.893 1.00 0.00 O ATOM 0 H SER A 35 5.531 -1.451 0.518 1.00 0.00 H new ATOM 0 HA SER A 35 8.107 -2.577 1.406 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.610 -0.209 2.599 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.805 -1.125 3.496 1.00 0.00 H new ATOM 0 HG SER A 35 8.153 0.545 1.228 1.00 0.00 H new ATOM 487 N LYS A 36 6.878 -4.154 2.852 1.00 0.00 N ATOM 488 CA LYS A 36 6.154 -5.152 3.630 1.00 0.00 C ATOM 489 C LYS A 36 5.165 -4.487 4.582 1.00 0.00 C ATOM 490 O LYS A 36 3.988 -4.843 4.616 1.00 0.00 O ATOM 491 CB LYS A 36 7.133 -6.023 4.420 1.00 0.00 C ATOM 492 CG LYS A 36 6.597 -7.407 4.738 1.00 0.00 C ATOM 493 CD LYS A 36 5.844 -7.424 6.058 1.00 0.00 C ATOM 494 CE LYS A 36 6.796 -7.490 7.242 1.00 0.00 C ATOM 495 NZ LYS A 36 6.099 -7.905 8.491 1.00 0.00 N ATOM 0 H LYS A 36 7.843 -4.405 2.639 1.00 0.00 H new ATOM 0 HA LYS A 36 5.596 -5.782 2.937 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.058 -6.123 3.851 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.385 -5.517 5.352 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.935 -7.735 3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.423 -8.117 4.780 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.225 -6.530 6.137 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.171 -8.281 6.083 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.599 -8.194 7.023 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.259 -6.514 7.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.782 -7.938 9.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.349 -7.220 8.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.679 -8.847 8.358 1.00 0.00 H new ATOM 509 N GLN A 37 5.652 -3.521 5.354 1.00 0.00 N ATOM 510 CA GLN A 37 4.810 -2.806 6.306 1.00 0.00 C ATOM 511 C GLN A 37 3.412 -2.586 5.738 1.00 0.00 C ATOM 512 O GLN A 37 2.414 -2.948 6.361 1.00 0.00 O ATOM 513 CB GLN A 37 5.443 -1.462 6.670 1.00 0.00 C ATOM 514 CG GLN A 37 6.608 -1.581 7.640 1.00 0.00 C ATOM 515 CD GLN A 37 6.196 -2.165 8.977 1.00 0.00 C ATOM 516 OE1 GLN A 37 5.009 -2.233 9.299 1.00 0.00 O ATOM 517 NE2 GLN A 37 7.177 -2.592 9.764 1.00 0.00 N ATOM 0 H GLN A 37 6.625 -3.215 5.339 1.00 0.00 H new ATOM 0 HA GLN A 37 4.725 -3.415 7.206 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.788 -0.974 5.759 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.681 -0.817 7.108 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.382 -2.208 7.197 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.047 -0.596 7.798 1.00 0.00 H new ATOM 0 HE21 GLN A 37 8.147 -2.516 9.457 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.961 -2.996 10.675 1.00 0.00 H new ATOM 526 N HIS A 38 3.348 -1.990 4.552 1.00 0.00 N ATOM 527 CA HIS A 38 2.071 -1.722 3.899 1.00 0.00 C ATOM 528 C HIS A 38 1.453 -3.010 3.364 1.00 0.00 C ATOM 529 O HIS A 38 0.234 -3.183 3.390 1.00 0.00 O ATOM 530 CB HIS A 38 2.257 -0.720 2.760 1.00 0.00 C ATOM 531 CG HIS A 38 1.077 -0.630 1.842 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.232 0.459 1.807 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.603 -1.502 0.921 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.711 0.253 0.905 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.508 -0.930 0.353 1.00 0.00 N ATOM 0 H HIS A 38 4.165 -1.683 4.023 1.00 0.00 H new ATOM 0 HA HIS A 38 1.395 -1.296 4.640 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.454 0.265 3.183 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.137 -1.000 2.181 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.021 -2.468 0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.512 0.935 0.660 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.083 -1.350 -0.377 1.00 0.00 H new ATOM 543 N ILE A 39 2.302 -3.911 2.879 1.00 0.00 N ATOM 544 CA ILE A 39 1.839 -5.182 2.338 1.00 0.00 C ATOM 545 C ILE A 39 0.906 -5.889 3.316 1.00 0.00 C ATOM 546 O ILE A 39 -0.219 -6.248 2.968 1.00 0.00 O ATOM 547 CB ILE A 39 3.018 -6.116 2.005 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.992 -5.422 1.051 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.510 -7.416 1.400 1.00 0.00 C ATOM 550 CD1 ILE A 39 3.395 -5.117 -0.305 1.00 0.00 C ATOM 0 H ILE A 39 3.314 -3.783 2.850 1.00 0.00 H new ATOM 0 HA ILE A 39 1.296 -4.955 1.421 1.00 0.00 H new ATOM 0 HB ILE A 39 3.548 -6.351 2.928 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.333 -4.492 1.506 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.870 -6.054 0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.355 -8.065 1.170 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.852 -7.915 2.111 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.959 -7.200 0.485 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.141 -4.625 -0.929 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.079 -6.045 -0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.534 -4.460 -0.184 1.00 0.00 H new ATOM 562 N SER A 40 1.380 -6.083 4.542 1.00 0.00 N ATOM 563 CA SER A 40 0.590 -6.749 5.571 1.00 0.00 C ATOM 564 C SER A 40 -0.812 -6.153 5.649 1.00 0.00 C ATOM 565 O SER A 40 -1.802 -6.876 5.761 1.00 0.00 O ATOM 566 CB SER A 40 1.282 -6.633 6.930 1.00 0.00 C ATOM 567 OG SER A 40 0.840 -7.646 7.816 1.00 0.00 O ATOM 0 H SER A 40 2.308 -5.788 4.847 1.00 0.00 H new ATOM 0 HA SER A 40 0.504 -7.802 5.304 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.362 -6.706 6.799 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.079 -5.653 7.363 1.00 0.00 H new ATOM 0 HG SER A 40 1.299 -7.551 8.677 1.00 0.00 H new ATOM 573 N LYS A 41 -0.889 -4.828 5.588 1.00 0.00 N ATOM 574 CA LYS A 41 -2.169 -4.131 5.651 1.00 0.00 C ATOM 575 C LYS A 41 -3.043 -4.491 4.453 1.00 0.00 C ATOM 576 O LYS A 41 -4.260 -4.621 4.577 1.00 0.00 O ATOM 577 CB LYS A 41 -1.947 -2.618 5.698 1.00 0.00 C ATOM 578 CG LYS A 41 -3.031 -1.868 6.453 1.00 0.00 C ATOM 579 CD LYS A 41 -2.775 -1.878 7.951 1.00 0.00 C ATOM 580 CE LYS A 41 -3.940 -1.273 8.719 1.00 0.00 C ATOM 581 NZ LYS A 41 -5.057 -2.243 8.889 1.00 0.00 N ATOM 0 H LYS A 41 -0.080 -4.214 5.495 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.682 -4.445 6.560 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.983 -2.415 6.165 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.894 -2.235 4.679 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.078 -0.839 6.098 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.000 -2.321 6.245 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.609 -2.902 8.286 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.865 -1.320 8.169 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.596 -0.941 9.698 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.303 -0.390 8.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.831 -1.792 9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.403 -2.541 7.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.718 -3.074 9.414 1.00 0.00 H new ATOM 595 N VAL A 42 -2.413 -4.651 3.294 1.00 0.00 N ATOM 596 CA VAL A 42 -3.133 -4.998 2.074 1.00 0.00 C ATOM 597 C VAL A 42 -3.641 -6.435 2.126 1.00 0.00 C ATOM 598 O VAL A 42 -4.639 -6.774 1.491 1.00 0.00 O ATOM 599 CB VAL A 42 -2.244 -4.824 0.828 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.022 -5.160 -0.435 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.690 -3.408 0.763 1.00 0.00 C ATOM 0 H VAL A 42 -1.406 -4.546 3.174 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.982 -4.318 2.003 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.404 -5.515 0.902 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.377 -5.031 -1.304 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.365 -6.194 -0.387 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.882 -4.496 -0.520 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.064 -3.302 -0.123 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.514 -2.697 0.712 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.094 -3.209 1.654 1.00 0.00 H new