USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 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 15 CYS SG : rot 6:sc= 0.422 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= 1.01 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.53 K(o=-3.9,f=-5.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.81! C(o=-3.9!,f=-6.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0.0112 (180deg=0.0112) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.82 K(o=-1.8,f=-5.6!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0131 K(o=-0.013,f=-0.66) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.743 -1.299 -6.063 1.00 0.00 N ATOM 125 CA PRO A 12 -9.538 -0.816 -7.432 1.00 0.00 C ATOM 126 C PRO A 12 -8.313 0.084 -7.552 1.00 0.00 C ATOM 127 O PRO A 12 -7.776 0.275 -8.643 1.00 0.00 O ATOM 128 CB PRO A 12 -10.815 -0.023 -7.723 1.00 0.00 C ATOM 129 CG PRO A 12 -11.309 0.404 -6.384 1.00 0.00 C ATOM 130 CD PRO A 12 -10.929 -0.696 -5.432 1.00 0.00 C ATOM 0 HA PRO A 12 -9.359 -1.634 -8.130 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.611 0.836 -8.362 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.553 -0.636 -8.240 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.859 1.351 -6.086 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.389 0.554 -6.396 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.702 -0.308 -4.439 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.734 -1.421 -5.314 1.00 0.00 H new ATOM 138 N TYR A 13 -7.876 0.634 -6.425 1.00 0.00 N ATOM 139 CA TYR A 13 -6.715 1.515 -6.404 1.00 0.00 C ATOM 140 C TYR A 13 -5.470 0.766 -5.940 1.00 0.00 C ATOM 141 O TYR A 13 -5.349 0.407 -4.768 1.00 0.00 O ATOM 142 CB TYR A 13 -6.973 2.713 -5.489 1.00 0.00 C ATOM 143 CG TYR A 13 -8.308 3.381 -5.729 1.00 0.00 C ATOM 144 CD1 TYR A 13 -9.455 2.939 -5.081 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.423 4.454 -6.604 1.00 0.00 C ATOM 146 CE1 TYR A 13 -10.677 3.546 -5.298 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.640 5.068 -6.826 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.765 4.611 -6.171 1.00 0.00 C ATOM 149 OH TYR A 13 -11.979 5.219 -6.390 1.00 0.00 O ATOM 0 H TYR A 13 -8.309 0.485 -5.513 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.545 1.872 -7.420 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.922 2.384 -4.451 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.179 3.446 -5.631 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.390 2.107 -4.396 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.545 4.814 -7.120 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.559 3.189 -4.787 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.711 5.902 -7.509 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.867 5.952 -7.031 1.00 0.00 H new ATOM 159 N ILE A 14 -4.547 0.533 -6.867 1.00 0.00 N ATOM 160 CA ILE A 14 -3.310 -0.172 -6.554 1.00 0.00 C ATOM 161 C ILE A 14 -2.096 0.593 -7.068 1.00 0.00 C ATOM 162 O ILE A 14 -1.944 0.803 -8.272 1.00 0.00 O ATOM 163 CB ILE A 14 -3.302 -1.590 -7.155 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.419 -2.435 -6.540 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.949 -2.250 -6.937 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.613 -3.771 -7.223 1.00 0.00 C ATOM 0 H ILE A 14 -4.632 0.822 -7.841 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.256 -0.247 -5.468 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.479 -1.515 -8.228 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.197 -2.604 -5.486 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.353 -1.875 -6.584 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.959 -3.251 -7.367 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.173 -1.656 -7.419 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.744 -2.316 -5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.421 -4.316 -6.734 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.866 -3.611 -8.271 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.692 -4.351 -7.157 1.00 0.00 H new ATOM 178 N CYS A 15 -1.231 1.007 -6.148 1.00 0.00 N ATOM 179 CA CYS A 15 -0.028 1.748 -6.507 1.00 0.00 C ATOM 180 C CYS A 15 0.710 1.065 -7.655 1.00 0.00 C ATOM 181 O CYS A 15 0.914 -0.149 -7.640 1.00 0.00 O ATOM 182 CB CYS A 15 0.898 1.877 -5.296 1.00 0.00 C ATOM 183 SG CYS A 15 2.333 2.964 -5.569 1.00 0.00 S ATOM 0 H CYS A 15 -1.341 0.842 -5.148 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.329 2.743 -6.833 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.323 2.257 -4.452 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.255 0.885 -5.018 1.00 0.00 H new ATOM 0 HG CYS A 15 2.234 3.528 -6.736 1.00 0.00 H new ATOM 188 N ALA A 16 1.108 1.853 -8.648 1.00 0.00 N ATOM 189 CA ALA A 16 1.825 1.325 -9.802 1.00 0.00 C ATOM 190 C ALA A 16 3.324 1.573 -9.678 1.00 0.00 C ATOM 191 O ALA A 16 4.029 1.681 -10.680 1.00 0.00 O ATOM 192 CB ALA A 16 1.290 1.945 -11.085 1.00 0.00 C ATOM 0 H ALA A 16 0.946 2.860 -8.677 1.00 0.00 H new ATOM 0 HA ALA A 16 1.663 0.248 -9.837 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.835 1.542 -11.939 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.230 1.712 -11.187 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.422 3.026 -11.049 1.00 0.00 H new ATOM 198 N GLU A 17 3.804 1.663 -8.441 1.00 0.00 N ATOM 199 CA GLU A 17 5.220 1.901 -8.188 1.00 0.00 C ATOM 200 C GLU A 17 5.813 0.788 -7.328 1.00 0.00 C ATOM 201 O GLU A 17 6.930 0.330 -7.569 1.00 0.00 O ATOM 202 CB GLU A 17 5.418 3.252 -7.498 1.00 0.00 C ATOM 203 CG GLU A 17 5.164 4.442 -8.408 1.00 0.00 C ATOM 204 CD GLU A 17 3.766 4.441 -8.995 1.00 0.00 C ATOM 205 OE1 GLU A 17 2.808 4.721 -8.244 1.00 0.00 O ATOM 206 OE2 GLU A 17 3.629 4.159 -10.203 1.00 0.00 O ATOM 0 H GLU A 17 3.234 1.575 -7.600 1.00 0.00 H new ATOM 0 HA GLU A 17 5.737 1.912 -9.147 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.750 3.313 -6.639 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.437 3.309 -7.115 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.317 5.363 -7.846 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.894 4.437 -9.218 1.00 0.00 H new ATOM 213 N CYS A 18 5.056 0.357 -6.324 1.00 0.00 N ATOM 214 CA CYS A 18 5.505 -0.701 -5.428 1.00 0.00 C ATOM 215 C CYS A 18 4.586 -1.917 -5.517 1.00 0.00 C ATOM 216 O CYS A 18 5.047 -3.046 -5.678 1.00 0.00 O ATOM 217 CB CYS A 18 5.553 -0.191 -3.986 1.00 0.00 C ATOM 218 SG CYS A 18 4.020 0.623 -3.434 1.00 0.00 S ATOM 0 H CYS A 18 4.129 0.725 -6.111 1.00 0.00 H new ATOM 0 HA CYS A 18 6.507 -1.001 -5.735 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.766 -1.029 -3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.381 0.512 -3.888 1.00 0.00 H new ATOM 0 HG CYS A 18 3.594 1.423 -4.366 1.00 0.00 H new ATOM 223 N GLY A 19 3.283 -1.675 -5.413 1.00 0.00 N ATOM 224 CA GLY A 19 2.320 -2.759 -5.485 1.00 0.00 C ATOM 225 C GLY A 19 1.373 -2.772 -4.302 1.00 0.00 C ATOM 226 O GLY A 19 0.915 -3.832 -3.875 1.00 0.00 O ATOM 0 H GLY A 19 2.877 -0.749 -5.280 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.744 -2.669 -6.406 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.851 -3.710 -5.532 1.00 0.00 H new ATOM 230 N LYS A 20 1.079 -1.592 -3.768 1.00 0.00 N ATOM 231 CA LYS A 20 0.181 -1.470 -2.625 1.00 0.00 C ATOM 232 C LYS A 20 -1.246 -1.187 -3.083 1.00 0.00 C ATOM 233 O LYS A 20 -1.472 -0.768 -4.218 1.00 0.00 O ATOM 234 CB LYS A 20 0.659 -0.356 -1.691 1.00 0.00 C ATOM 235 CG LYS A 20 -0.121 -0.278 -0.390 1.00 0.00 C ATOM 236 CD LYS A 20 0.435 0.796 0.530 1.00 0.00 C ATOM 237 CE LYS A 20 -0.451 1.000 1.749 1.00 0.00 C ATOM 238 NZ LYS A 20 -0.214 2.322 2.393 1.00 0.00 N ATOM 0 H LYS A 20 1.450 -0.705 -4.109 1.00 0.00 H new ATOM 0 HA LYS A 20 0.190 -2.417 -2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.714 -0.511 -1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.582 0.600 -2.209 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.169 -0.068 -0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.087 -1.244 0.114 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.439 0.517 0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.524 1.734 -0.017 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.498 0.922 1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.263 0.205 2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.837 2.422 3.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.778 2.387 2.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.418 3.081 1.712 1.00 0.00 H new ATOM 252 N ALA A 21 -2.205 -1.416 -2.193 1.00 0.00 N ATOM 253 CA ALA A 21 -3.610 -1.182 -2.504 1.00 0.00 C ATOM 254 C ALA A 21 -4.143 0.035 -1.756 1.00 0.00 C ATOM 255 O ALA A 21 -3.526 0.508 -0.802 1.00 0.00 O ATOM 256 CB ALA A 21 -4.437 -2.414 -2.170 1.00 0.00 C ATOM 0 H ALA A 21 -2.035 -1.764 -1.249 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.691 -0.983 -3.573 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.484 -2.225 -2.407 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.080 -3.262 -2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.341 -2.640 -1.108 1.00 0.00 H new ATOM 262 N PHE A 22 -5.292 0.537 -2.195 1.00 0.00 N ATOM 263 CA PHE A 22 -5.908 1.700 -1.567 1.00 0.00 C ATOM 264 C PHE A 22 -7.414 1.716 -1.810 1.00 0.00 C ATOM 265 O PHE A 22 -7.896 1.218 -2.828 1.00 0.00 O ATOM 266 CB PHE A 22 -5.280 2.988 -2.104 1.00 0.00 C ATOM 267 CG PHE A 22 -3.865 3.201 -1.647 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.818 2.522 -2.250 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.581 4.081 -0.615 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.516 2.715 -1.831 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.280 4.279 -0.192 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.246 3.596 -0.801 1.00 0.00 C ATOM 0 H PHE A 22 -5.816 0.157 -2.983 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.732 1.638 -0.493 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.302 2.967 -3.194 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.887 3.837 -1.789 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.023 1.834 -3.057 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.386 4.619 -0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.710 2.178 -2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.072 4.967 0.614 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.229 3.750 -0.473 1.00 0.00 H new ATOM 282 N THR A 23 -8.153 2.291 -0.866 1.00 0.00 N ATOM 283 CA THR A 23 -9.604 2.371 -0.975 1.00 0.00 C ATOM 284 C THR A 23 -10.041 3.721 -1.533 1.00 0.00 C ATOM 285 O THR A 23 -11.002 3.805 -2.297 1.00 0.00 O ATOM 286 CB THR A 23 -10.283 2.149 0.390 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.964 0.846 0.890 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.793 2.297 0.274 1.00 0.00 C ATOM 0 H THR A 23 -7.770 2.708 -0.018 1.00 0.00 H new ATOM 0 HA THR A 23 -9.913 1.581 -1.660 1.00 0.00 H new ATOM 0 HB THR A 23 -9.912 2.904 1.082 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.398 0.714 1.759 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.250 2.136 1.250 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.034 3.300 -0.079 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.177 1.562 -0.433 1.00 0.00 H new ATOM 296 N ILE A 24 -9.327 4.773 -1.148 1.00 0.00 N ATOM 297 CA ILE A 24 -9.641 6.119 -1.612 1.00 0.00 C ATOM 298 C ILE A 24 -8.534 6.663 -2.509 1.00 0.00 C ATOM 299 O ILE A 24 -7.349 6.522 -2.205 1.00 0.00 O ATOM 300 CB ILE A 24 -9.852 7.087 -0.432 1.00 0.00 C ATOM 301 CG1 ILE A 24 -11.016 6.614 0.441 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.104 8.497 -0.943 1.00 0.00 C ATOM 303 CD1 ILE A 24 -12.361 6.703 -0.245 1.00 0.00 C ATOM 0 H ILE A 24 -8.528 4.720 -0.516 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.567 6.048 -2.183 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.948 7.099 0.176 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.838 5.581 0.741 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -11.042 7.211 1.353 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.251 9.169 -0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.247 8.831 -1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.995 8.503 -1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.139 6.352 0.433 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -12.561 7.738 -0.521 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -12.354 6.083 -1.142 1.00 0.00 H new ATOM 315 N ARG A 25 -8.928 7.286 -3.614 1.00 0.00 N ATOM 316 CA ARG A 25 -7.970 7.852 -4.556 1.00 0.00 C ATOM 317 C ARG A 25 -6.919 8.685 -3.827 1.00 0.00 C ATOM 318 O ARG A 25 -5.721 8.543 -4.071 1.00 0.00 O ATOM 319 CB ARG A 25 -8.690 8.714 -5.594 1.00 0.00 C ATOM 320 CG ARG A 25 -10.095 8.233 -5.916 1.00 0.00 C ATOM 321 CD ARG A 25 -11.129 8.891 -5.014 1.00 0.00 C ATOM 322 NE ARG A 25 -11.644 10.132 -5.587 1.00 0.00 N ATOM 323 CZ ARG A 25 -12.784 10.698 -5.208 1.00 0.00 C ATOM 324 NH1 ARG A 25 -13.524 10.138 -4.261 1.00 0.00 N ATOM 325 NH2 ARG A 25 -13.186 11.828 -5.776 1.00 0.00 N ATOM 0 H ARG A 25 -9.905 7.412 -3.879 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.468 7.029 -5.064 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.741 9.740 -5.229 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.102 8.730 -6.511 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.326 8.453 -6.958 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.146 7.150 -5.800 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.955 8.200 -4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.682 9.099 -4.042 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.098 10.589 -6.318 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.218 9.270 -3.821 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.399 10.575 -3.972 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.619 12.262 -6.504 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.062 12.262 -5.484 1.00 0.00 H new ATOM 339 N SER A 26 -7.377 9.555 -2.932 1.00 0.00 N ATOM 340 CA SER A 26 -6.478 10.414 -2.171 1.00 0.00 C ATOM 341 C SER A 26 -5.457 9.584 -1.399 1.00 0.00 C ATOM 342 O SER A 26 -4.253 9.814 -1.496 1.00 0.00 O ATOM 343 CB SER A 26 -7.274 11.292 -1.205 1.00 0.00 C ATOM 344 OG SER A 26 -6.564 12.478 -0.890 1.00 0.00 O ATOM 0 H SER A 26 -8.366 9.683 -2.716 1.00 0.00 H new ATOM 0 HA SER A 26 -5.943 11.052 -2.874 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.236 11.548 -1.649 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.483 10.736 -0.291 1.00 0.00 H new ATOM 0 HG SER A 26 -7.095 13.023 -0.272 1.00 0.00 H new ATOM 350 N ASN A 27 -5.950 8.616 -0.632 1.00 0.00 N ATOM 351 CA ASN A 27 -5.082 7.751 0.158 1.00 0.00 C ATOM 352 C ASN A 27 -3.895 7.269 -0.669 1.00 0.00 C ATOM 353 O ASN A 27 -2.784 7.123 -0.156 1.00 0.00 O ATOM 354 CB ASN A 27 -5.869 6.551 0.688 1.00 0.00 C ATOM 355 CG ASN A 27 -6.965 6.959 1.654 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.431 8.098 1.636 1.00 0.00 O ATOM 357 ND2 ASN A 27 -7.381 6.027 2.504 1.00 0.00 N ATOM 0 H ASN A 27 -6.945 8.412 -0.541 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.704 8.330 1.000 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.310 6.010 -0.150 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.186 5.864 1.187 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.116 6.243 3.178 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.966 5.096 2.483 1.00 0.00 H new ATOM 364 N LEU A 28 -4.136 7.024 -1.953 1.00 0.00 N ATOM 365 CA LEU A 28 -3.086 6.560 -2.853 1.00 0.00 C ATOM 366 C LEU A 28 -2.275 7.732 -3.395 1.00 0.00 C ATOM 367 O LEU A 28 -1.044 7.689 -3.420 1.00 0.00 O ATOM 368 CB LEU A 28 -3.695 5.767 -4.012 1.00 0.00 C ATOM 369 CG LEU A 28 -2.750 5.435 -5.167 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.717 4.406 -4.733 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.535 4.931 -6.370 1.00 0.00 C ATOM 0 H LEU A 28 -5.049 7.139 -2.394 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.417 5.911 -2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.095 4.833 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.538 6.332 -4.409 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.226 6.346 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.053 4.182 -5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.134 4.804 -3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.223 3.494 -4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.847 4.700 -7.183 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.086 4.032 -6.094 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.235 5.700 -6.696 1.00 0.00 H new ATOM 383 N ILE A 29 -2.972 8.778 -3.827 1.00 0.00 N ATOM 384 CA ILE A 29 -2.316 9.963 -4.365 1.00 0.00 C ATOM 385 C ILE A 29 -1.334 10.553 -3.358 1.00 0.00 C ATOM 386 O ILE A 29 -0.335 11.166 -3.734 1.00 0.00 O ATOM 387 CB ILE A 29 -3.340 11.043 -4.759 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.323 10.492 -5.793 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.629 12.275 -5.299 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.696 11.122 -5.718 1.00 0.00 C ATOM 0 H ILE A 29 -3.991 8.829 -3.815 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.773 9.646 -5.256 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.901 11.332 -3.870 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.914 10.650 -6.791 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.418 9.415 -5.654 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.366 13.030 -5.573 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.966 12.677 -4.533 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.045 12.002 -6.178 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.340 10.683 -6.480 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.126 10.942 -4.732 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.613 12.196 -5.887 1.00 0.00 H new ATOM 402 N LYS A 30 -1.624 10.362 -2.075 1.00 0.00 N ATOM 403 CA LYS A 30 -0.766 10.871 -1.012 1.00 0.00 C ATOM 404 C LYS A 30 0.393 9.916 -0.743 1.00 0.00 C ATOM 405 O LYS A 30 1.453 10.327 -0.271 1.00 0.00 O ATOM 406 CB LYS A 30 -1.576 11.080 0.269 1.00 0.00 C ATOM 407 CG LYS A 30 -0.999 12.144 1.187 1.00 0.00 C ATOM 408 CD LYS A 30 -1.888 12.380 2.396 1.00 0.00 C ATOM 409 CE LYS A 30 -1.101 12.952 3.564 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.818 12.773 4.857 1.00 0.00 N ATOM 0 H LYS A 30 -2.448 9.858 -1.746 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.357 11.828 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.596 11.356 0.003 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.633 10.136 0.811 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.006 11.840 1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.879 13.076 0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.693 13.064 2.129 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.354 11.441 2.695 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.127 12.466 3.619 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.918 14.013 3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.249 13.176 5.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.737 13.258 4.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.970 11.759 5.032 1.00 0.00 H new ATOM 424 N HIS A 31 0.184 8.639 -1.048 1.00 0.00 N ATOM 425 CA HIS A 31 1.212 7.625 -0.841 1.00 0.00 C ATOM 426 C HIS A 31 2.327 7.763 -1.873 1.00 0.00 C ATOM 427 O HIS A 31 3.494 7.511 -1.577 1.00 0.00 O ATOM 428 CB HIS A 31 0.601 6.226 -0.916 1.00 0.00 C ATOM 429 CG HIS A 31 1.607 5.146 -1.174 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.341 4.546 -0.173 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.998 4.559 -2.329 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.141 3.637 -0.701 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.951 3.624 -2.009 1.00 0.00 N ATOM 0 H HIS A 31 -0.688 8.282 -1.439 1.00 0.00 H new ATOM 0 HA HIS A 31 1.639 7.773 0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.084 6.014 0.020 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.150 6.208 -1.706 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.629 4.784 -3.319 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.833 3.011 -0.157 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.434 3.018 -2.672 1.00 0.00 H new ATOM 441 N GLN A 32 1.957 8.163 -3.086 1.00 0.00 N ATOM 442 CA GLN A 32 2.926 8.332 -4.162 1.00 0.00 C ATOM 443 C GLN A 32 4.042 9.285 -3.745 1.00 0.00 C ATOM 444 O GLN A 32 5.082 9.365 -4.400 1.00 0.00 O ATOM 445 CB GLN A 32 2.235 8.858 -5.421 1.00 0.00 C ATOM 446 CG GLN A 32 1.326 7.838 -6.088 1.00 0.00 C ATOM 447 CD GLN A 32 0.984 8.207 -7.518 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.838 8.672 -8.273 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.272 8.001 -7.898 1.00 0.00 N ATOM 0 H GLN A 32 0.994 8.376 -3.347 1.00 0.00 H new ATOM 0 HA GLN A 32 3.366 7.358 -4.377 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.649 9.740 -5.162 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.994 9.178 -6.135 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.811 6.862 -6.075 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.406 7.745 -5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.947 7.613 -7.239 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.561 8.230 -8.849 1.00 0.00 H new ATOM 458 N LYS A 33 3.820 10.006 -2.652 1.00 0.00 N ATOM 459 CA LYS A 33 4.806 10.953 -2.146 1.00 0.00 C ATOM 460 C LYS A 33 6.130 10.255 -1.853 1.00 0.00 C ATOM 461 O LYS A 33 7.183 10.672 -2.336 1.00 0.00 O ATOM 462 CB LYS A 33 4.286 11.635 -0.879 1.00 0.00 C ATOM 463 CG LYS A 33 3.212 12.676 -1.145 1.00 0.00 C ATOM 464 CD LYS A 33 3.116 13.681 -0.010 1.00 0.00 C ATOM 465 CE LYS A 33 4.096 14.829 -0.197 1.00 0.00 C ATOM 466 NZ LYS A 33 3.988 15.834 0.897 1.00 0.00 N ATOM 0 H LYS A 33 2.965 9.953 -2.099 1.00 0.00 H new ATOM 0 HA LYS A 33 4.975 11.708 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.886 10.876 -0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.121 12.110 -0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.432 13.198 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.250 12.182 -1.277 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.101 14.073 0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.316 13.181 0.938 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.112 14.437 -0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.909 15.314 -1.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.672 16.600 0.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.025 16.227 0.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.191 15.378 1.809 1.00 0.00 H new ATOM 480 N ILE A 34 6.070 9.190 -1.060 1.00 0.00 N ATOM 481 CA ILE A 34 7.264 8.433 -0.705 1.00 0.00 C ATOM 482 C ILE A 34 7.982 7.925 -1.951 1.00 0.00 C ATOM 483 O ILE A 34 9.137 7.503 -1.886 1.00 0.00 O ATOM 484 CB ILE A 34 6.923 7.236 0.202 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.103 6.201 -0.570 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.167 7.706 1.436 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.320 4.781 -0.094 1.00 0.00 C ATOM 0 H ILE A 34 5.207 8.832 -0.651 1.00 0.00 H new ATOM 0 HA ILE A 34 7.920 9.113 -0.162 1.00 0.00 H new ATOM 0 HB ILE A 34 7.852 6.767 0.526 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.045 6.448 -0.481 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.357 6.264 -1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.933 6.849 2.068 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.784 8.410 1.994 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.242 8.196 1.131 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.707 4.101 -0.686 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.371 4.515 -0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.038 4.702 0.956 1.00 0.00 H new ATOM 499 N HIS A 35 7.291 7.969 -3.085 1.00 0.00 N ATOM 500 CA HIS A 35 7.864 7.515 -4.348 1.00 0.00 C ATOM 501 C HIS A 35 8.514 8.674 -5.098 1.00 0.00 C ATOM 502 O HIS A 35 9.340 8.467 -5.987 1.00 0.00 O ATOM 503 CB HIS A 35 6.786 6.869 -5.218 1.00 0.00 C ATOM 504 CG HIS A 35 6.482 5.452 -4.843 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.243 4.382 -5.265 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.494 4.930 -4.079 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.736 3.264 -4.778 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.674 3.569 -4.054 1.00 0.00 N ATOM 0 H HIS A 35 6.334 8.314 -3.156 1.00 0.00 H new ATOM 0 HA HIS A 35 8.632 6.774 -4.125 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.872 7.459 -5.147 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.105 6.900 -6.260 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.710 5.482 -3.582 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.124 2.270 -4.943 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.084 2.902 -3.557 1.00 0.00 H new ATOM 516 N THR A 36 8.135 9.895 -4.733 1.00 0.00 N ATOM 517 CA THR A 36 8.679 11.087 -5.373 1.00 0.00 C ATOM 518 C THR A 36 9.386 11.980 -4.360 1.00 0.00 C ATOM 519 O THR A 36 9.004 12.034 -3.191 1.00 0.00 O ATOM 520 CB THR A 36 7.576 11.900 -6.075 1.00 0.00 C ATOM 521 OG1 THR A 36 8.140 13.066 -6.686 1.00 0.00 O ATOM 522 CG2 THR A 36 6.494 12.312 -5.088 1.00 0.00 C ATOM 0 H THR A 36 7.454 10.084 -3.998 1.00 0.00 H new ATOM 0 HA THR A 36 9.398 10.746 -6.118 1.00 0.00 H new ATOM 0 HB THR A 36 7.125 11.270 -6.842 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.432 13.577 -7.132 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.726 12.885 -5.608 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.046 11.422 -4.647 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.934 12.925 -4.301 1.00 0.00 H new