USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 11 HIS : no HD1:sc= -6.03! C(o=-13!,f=-14!) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -7.25! C(o=-13!,f=-16!) USER MOD Set 2.1: A 13 CYS SG : rot -160:sc= -0.0671 USER MOD Set 2.2: A 16 CYS SG : rot -132:sc= -0.959 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -2.47 K(o=-3.4,f=-15!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= 0.113 K(o=-3.4,f=-6.2) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= 0.0896 (180deg=0.0832) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0522 USER MOD Single : A 25 GLN : amide:sc= -0.167 K(o=-0.17,f=-2!) USER MOD Single : A 30 GLN : amide:sc= -0.372 K(o=-0.37,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 122 N HIS A 11 -0.835 -6.174 -4.354 1.00 0.00 N ATOM 123 CA HIS A 11 -0.854 -4.771 -4.754 1.00 0.00 C ATOM 124 C HIS A 11 -0.009 -3.925 -3.806 1.00 0.00 C ATOM 125 O HIS A 11 -0.372 -3.726 -2.648 1.00 0.00 O ATOM 126 CB HIS A 11 -2.289 -4.246 -4.783 1.00 0.00 C ATOM 127 CG HIS A 11 -2.978 -4.457 -6.097 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.640 -3.452 -6.769 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.103 -5.566 -6.862 1.00 0.00 C ATOM 130 CE1 HIS A 11 -4.144 -3.934 -7.891 1.00 0.00 C ATOM 131 NE2 HIS A 11 -3.832 -5.215 -7.972 1.00 0.00 N ATOM 0 HA HIS A 11 -0.429 -4.698 -5.755 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.863 -4.738 -3.998 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.282 -3.181 -4.553 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.704 -6.545 -6.641 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.714 -3.376 -8.619 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.090 -5.841 -8.734 1.00 0.00 H new ATOM 139 N GLU A 12 1.119 -3.431 -4.307 1.00 0.00 N ATOM 140 CA GLU A 12 2.015 -2.608 -3.504 1.00 0.00 C ATOM 141 C GLU A 12 1.695 -1.126 -3.679 1.00 0.00 C ATOM 142 O GLU A 12 1.094 -0.722 -4.674 1.00 0.00 O ATOM 143 CB GLU A 12 3.471 -2.876 -3.888 1.00 0.00 C ATOM 144 CG GLU A 12 3.936 -2.088 -5.101 1.00 0.00 C ATOM 145 CD GLU A 12 5.297 -2.533 -5.599 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.658 -3.706 -5.373 1.00 0.00 O ATOM 147 OE2 GLU A 12 6.002 -1.706 -6.216 1.00 0.00 O ATOM 0 H GLU A 12 1.434 -3.587 -5.265 1.00 0.00 H new ATOM 0 HA GLU A 12 1.869 -2.872 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.112 -2.634 -3.040 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.595 -3.940 -4.087 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.206 -2.198 -5.903 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.974 -1.028 -4.848 1.00 0.00 H new ATOM 154 N CYS A 13 2.102 -0.320 -2.703 1.00 0.00 N ATOM 155 CA CYS A 13 1.859 1.117 -2.747 1.00 0.00 C ATOM 156 C CYS A 13 2.795 1.796 -3.743 1.00 0.00 C ATOM 157 O CYS A 13 3.673 1.156 -4.322 1.00 0.00 O ATOM 158 CB CYS A 13 2.045 1.729 -1.357 1.00 0.00 C ATOM 159 SG CYS A 13 1.098 3.262 -1.088 1.00 0.00 S ATOM 0 H CYS A 13 2.601 -0.638 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 13 0.831 1.277 -3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.750 0.996 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.104 1.936 -1.202 1.00 0.00 H new ATOM 0 HG CYS A 13 1.615 3.923 -0.095 1.00 0.00 H new ATOM 164 N SER A 14 2.601 3.097 -3.936 1.00 0.00 N ATOM 165 CA SER A 14 3.425 3.863 -4.864 1.00 0.00 C ATOM 166 C SER A 14 4.329 4.836 -4.112 1.00 0.00 C ATOM 167 O SER A 14 5.406 5.192 -4.588 1.00 0.00 O ATOM 168 CB SER A 14 2.542 4.629 -5.850 1.00 0.00 C ATOM 169 OG SER A 14 3.285 5.621 -6.536 1.00 0.00 O ATOM 0 H SER A 14 1.881 3.642 -3.462 1.00 0.00 H new ATOM 0 HA SER A 14 4.052 3.164 -5.416 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.107 3.934 -6.569 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.714 5.095 -5.315 1.00 0.00 H new ATOM 0 HG SER A 14 2.698 6.095 -7.161 1.00 0.00 H new ATOM 175 N GLU A 15 3.881 5.260 -2.934 1.00 0.00 N ATOM 176 CA GLU A 15 4.649 6.192 -2.117 1.00 0.00 C ATOM 177 C GLU A 15 5.603 5.444 -1.189 1.00 0.00 C ATOM 178 O GLU A 15 6.787 5.770 -1.103 1.00 0.00 O ATOM 179 CB GLU A 15 3.710 7.077 -1.295 1.00 0.00 C ATOM 180 CG GLU A 15 3.146 8.253 -2.074 1.00 0.00 C ATOM 181 CD GLU A 15 4.228 9.123 -2.683 1.00 0.00 C ATOM 182 OE1 GLU A 15 4.633 8.848 -3.832 1.00 0.00 O ATOM 183 OE2 GLU A 15 4.670 10.079 -2.011 1.00 0.00 O ATOM 0 H GLU A 15 2.992 4.973 -2.525 1.00 0.00 H new ATOM 0 HA GLU A 15 5.238 6.821 -2.785 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.885 6.470 -0.922 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.248 7.453 -0.425 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.496 7.881 -2.866 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.527 8.859 -1.412 1.00 0.00 H new ATOM 190 N CYS A 16 5.077 4.439 -0.496 1.00 0.00 N ATOM 191 CA CYS A 16 5.879 3.644 0.426 1.00 0.00 C ATOM 192 C CYS A 16 6.274 2.312 -0.205 1.00 0.00 C ATOM 193 O CYS A 16 7.189 1.637 0.267 1.00 0.00 O ATOM 194 CB CYS A 16 5.107 3.397 1.724 1.00 0.00 C ATOM 195 SG CYS A 16 3.656 2.313 1.531 1.00 0.00 S ATOM 0 H CYS A 16 4.099 4.156 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 16 6.788 4.202 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.782 2.956 2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.780 4.355 2.128 1.00 0.00 H new ATOM 0 HG CYS A 16 2.627 2.858 2.110 1.00 0.00 H new ATOM 200 N ARG A 17 5.578 1.941 -1.274 1.00 0.00 N ATOM 201 CA ARG A 17 5.855 0.690 -1.970 1.00 0.00 C ATOM 202 C ARG A 17 5.664 -0.503 -1.039 1.00 0.00 C ATOM 203 O ARG A 17 6.478 -1.426 -1.019 1.00 0.00 O ATOM 204 CB ARG A 17 7.281 0.695 -2.524 1.00 0.00 C ATOM 205 CG ARG A 17 7.542 1.809 -3.524 1.00 0.00 C ATOM 206 CD ARG A 17 6.721 1.625 -4.791 1.00 0.00 C ATOM 207 NE ARG A 17 7.362 2.234 -5.953 1.00 0.00 N ATOM 208 CZ ARG A 17 8.327 1.647 -6.652 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.759 0.442 -6.309 1.00 0.00 N ATOM 210 NH2 ARG A 17 8.861 2.266 -7.697 1.00 0.00 N ATOM 0 H ARG A 17 4.818 2.489 -1.677 1.00 0.00 H new ATOM 0 HA ARG A 17 5.151 0.600 -2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.983 0.790 -1.696 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.479 -0.264 -3.002 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.302 2.770 -3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.602 1.832 -3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.573 0.561 -4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.734 2.065 -4.650 1.00 0.00 H new ATOM 0 HE ARG A 17 7.052 3.161 -6.244 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.350 -0.037 -5.507 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.500 -0.006 -6.848 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.531 3.193 -7.964 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.602 1.815 -8.233 1.00 0.00 H new ATOM 224 N LYS A 18 4.582 -0.478 -0.268 1.00 0.00 N ATOM 225 CA LYS A 18 4.281 -1.557 0.665 1.00 0.00 C ATOM 226 C LYS A 18 3.256 -2.519 0.073 1.00 0.00 C ATOM 227 O LYS A 18 2.218 -2.099 -0.439 1.00 0.00 O ATOM 228 CB LYS A 18 3.758 -0.987 1.986 1.00 0.00 C ATOM 229 CG LYS A 18 3.784 -1.983 3.131 1.00 0.00 C ATOM 230 CD LYS A 18 2.863 -1.556 4.263 1.00 0.00 C ATOM 231 CE LYS A 18 2.613 -2.695 5.238 1.00 0.00 C ATOM 232 NZ LYS A 18 1.515 -3.590 4.777 1.00 0.00 N ATOM 0 H LYS A 18 3.898 0.279 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 18 5.203 -2.107 0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.356 -0.117 2.259 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.735 -0.638 1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.483 -2.965 2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.803 -2.081 3.507 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.304 -0.712 4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.914 -1.213 3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.527 -3.276 5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.362 -2.286 6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.226 -4.215 5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.703 -3.015 4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.849 -4.166 3.978 1.00 0.00 H new ATOM 246 N THR A 19 3.553 -3.813 0.148 1.00 0.00 N ATOM 247 CA THR A 19 2.657 -4.834 -0.380 1.00 0.00 C ATOM 248 C THR A 19 1.526 -5.132 0.598 1.00 0.00 C ATOM 249 O THR A 19 1.669 -4.941 1.806 1.00 0.00 O ATOM 250 CB THR A 19 3.413 -6.141 -0.686 1.00 0.00 C ATOM 251 OG1 THR A 19 3.792 -6.785 0.535 1.00 0.00 O ATOM 252 CG2 THR A 19 4.651 -5.865 -1.525 1.00 0.00 C ATOM 0 H THR A 19 4.407 -4.178 0.569 1.00 0.00 H new ATOM 0 HA THR A 19 2.239 -4.439 -1.306 1.00 0.00 H new ATOM 0 HB THR A 19 2.749 -6.796 -1.250 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.270 -7.616 0.332 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.169 -6.802 -1.729 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.357 -5.401 -2.466 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.316 -5.194 -0.982 1.00 0.00 H new ATOM 260 N PHE A 20 0.401 -5.602 0.069 1.00 0.00 N ATOM 261 CA PHE A 20 -0.756 -5.926 0.896 1.00 0.00 C ATOM 262 C PHE A 20 -1.393 -7.238 0.449 1.00 0.00 C ATOM 263 O PHE A 20 -1.193 -7.685 -0.681 1.00 0.00 O ATOM 264 CB PHE A 20 -1.787 -4.798 0.832 1.00 0.00 C ATOM 265 CG PHE A 20 -1.298 -3.505 1.419 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.392 -2.714 0.730 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.743 -3.080 2.661 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.060 -1.524 1.266 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.295 -1.890 3.202 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.391 -1.111 2.505 1.00 0.00 C ATOM 0 H PHE A 20 0.266 -5.767 -0.928 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.415 -6.040 1.925 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.068 -4.632 -0.208 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.688 -5.110 1.360 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.035 -3.032 -0.238 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.448 -3.685 3.212 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.765 -0.917 0.717 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.651 -1.569 4.170 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.038 -0.182 2.928 1.00 0.00 H new ATOM 280 N SER A 21 -2.160 -7.852 1.344 1.00 0.00 N ATOM 281 CA SER A 21 -2.824 -9.116 1.044 1.00 0.00 C ATOM 282 C SER A 21 -3.826 -8.946 -0.093 1.00 0.00 C ATOM 283 O SER A 21 -3.881 -9.761 -1.015 1.00 0.00 O ATOM 284 CB SER A 21 -3.533 -9.651 2.289 1.00 0.00 C ATOM 285 OG SER A 21 -2.636 -9.762 3.380 1.00 0.00 O ATOM 0 H SER A 21 -2.337 -7.495 2.283 1.00 0.00 H new ATOM 0 HA SER A 21 -2.065 -9.833 0.731 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.355 -8.987 2.556 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.969 -10.626 2.072 1.00 0.00 H new ATOM 0 HG SER A 21 -3.115 -10.104 4.164 1.00 0.00 H new ATOM 291 N PHE A 22 -4.619 -7.882 -0.021 1.00 0.00 N ATOM 292 CA PHE A 22 -5.621 -7.605 -1.043 1.00 0.00 C ATOM 293 C PHE A 22 -5.639 -6.122 -1.400 1.00 0.00 C ATOM 294 O PHE A 22 -5.303 -5.269 -0.577 1.00 0.00 O ATOM 295 CB PHE A 22 -7.006 -8.041 -0.561 1.00 0.00 C ATOM 296 CG PHE A 22 -7.088 -9.500 -0.213 1.00 0.00 C ATOM 297 CD1 PHE A 22 -6.978 -10.468 -1.199 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.275 -9.903 1.099 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.053 -11.811 -0.881 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.351 -11.245 1.423 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.239 -12.200 0.431 1.00 0.00 C ATOM 0 H PHE A 22 -4.587 -7.198 0.735 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.359 -8.173 -1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.280 -7.451 0.314 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.738 -7.819 -1.337 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.832 -10.170 -2.227 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.362 -9.160 1.878 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.966 -12.556 -1.658 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.498 -11.546 2.450 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.297 -13.249 0.681 1.00 0.00 H new ATOM 311 N HIS A 23 -6.032 -5.820 -2.634 1.00 0.00 N ATOM 312 CA HIS A 23 -6.093 -4.440 -3.101 1.00 0.00 C ATOM 313 C HIS A 23 -6.914 -3.579 -2.145 1.00 0.00 C ATOM 314 O HIS A 23 -6.451 -2.538 -1.679 1.00 0.00 O ATOM 315 CB HIS A 23 -6.696 -4.380 -4.505 1.00 0.00 C ATOM 316 CG HIS A 23 -6.405 -3.102 -5.228 1.00 0.00 C ATOM 317 ND1 HIS A 23 -6.278 -3.024 -6.599 1.00 0.00 N ATOM 318 CD2 HIS A 23 -6.218 -1.844 -4.763 1.00 0.00 C ATOM 319 CE1 HIS A 23 -6.023 -1.775 -6.946 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.982 -1.039 -5.850 1.00 0.00 N ATOM 0 H HIS A 23 -6.313 -6.513 -3.328 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.076 -4.048 -3.134 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.313 -5.215 -5.092 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.776 -4.509 -4.433 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.249 -1.532 -3.730 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.874 -1.417 -7.954 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.804 -0.035 -5.817 1.00 0.00 H new ATOM 328 N SER A 24 -8.134 -4.020 -1.858 1.00 0.00 N ATOM 329 CA SER A 24 -9.021 -3.288 -0.962 1.00 0.00 C ATOM 330 C SER A 24 -8.228 -2.607 0.150 1.00 0.00 C ATOM 331 O SER A 24 -8.356 -1.403 0.370 1.00 0.00 O ATOM 332 CB SER A 24 -10.062 -4.231 -0.357 1.00 0.00 C ATOM 333 OG SER A 24 -9.442 -5.337 0.276 1.00 0.00 O ATOM 0 H SER A 24 -8.531 -4.881 -2.233 1.00 0.00 H new ATOM 0 HA SER A 24 -9.532 -2.520 -1.544 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.672 -3.689 0.366 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.734 -4.585 -1.139 1.00 0.00 H new ATOM 0 HG SER A 24 -10.129 -5.924 0.656 1.00 0.00 H new ATOM 339 N GLN A 25 -7.409 -3.388 0.847 1.00 0.00 N ATOM 340 CA GLN A 25 -6.596 -2.861 1.937 1.00 0.00 C ATOM 341 C GLN A 25 -5.718 -1.711 1.454 1.00 0.00 C ATOM 342 O GLN A 25 -5.818 -0.589 1.950 1.00 0.00 O ATOM 343 CB GLN A 25 -5.725 -3.968 2.533 1.00 0.00 C ATOM 344 CG GLN A 25 -6.397 -4.728 3.665 1.00 0.00 C ATOM 345 CD GLN A 25 -6.162 -4.087 5.018 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.222 -3.312 5.196 1.00 0.00 O ATOM 347 NE2 GLN A 25 -7.017 -4.407 5.982 1.00 0.00 N ATOM 0 H GLN A 25 -7.291 -4.387 0.677 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.267 -2.483 2.708 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.455 -4.671 1.745 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.797 -3.530 2.901 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.469 -4.783 3.475 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.023 -5.752 3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.782 -5.054 5.791 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.909 -4.006 6.914 1.00 0.00 H new ATOM 356 N LEU A 26 -4.857 -1.998 0.484 1.00 0.00 N ATOM 357 CA LEU A 26 -3.960 -0.988 -0.066 1.00 0.00 C ATOM 358 C LEU A 26 -4.644 0.374 -0.125 1.00 0.00 C ATOM 359 O LEU A 26 -4.253 1.308 0.576 1.00 0.00 O ATOM 360 CB LEU A 26 -3.494 -1.398 -1.464 1.00 0.00 C ATOM 361 CG LEU A 26 -2.939 -0.277 -2.343 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.682 0.314 -1.723 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.652 -0.791 -3.746 1.00 0.00 C ATOM 0 H LEU A 26 -4.761 -2.922 0.062 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.094 -0.911 0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.726 -2.164 -1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.334 -1.858 -1.984 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.690 0.510 -2.413 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.301 1.110 -2.362 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.918 0.720 -0.739 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.925 -0.464 -1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.258 0.021 -4.357 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.919 -1.596 -3.696 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.573 -1.166 -4.192 1.00 0.00 H new ATOM 375 N VAL A 27 -5.670 0.479 -0.964 1.00 0.00 N ATOM 376 CA VAL A 27 -6.411 1.726 -1.112 1.00 0.00 C ATOM 377 C VAL A 27 -6.582 2.427 0.232 1.00 0.00 C ATOM 378 O VAL A 27 -6.430 3.644 0.332 1.00 0.00 O ATOM 379 CB VAL A 27 -7.800 1.483 -1.732 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.474 2.805 -2.068 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.684 0.605 -2.968 1.00 0.00 C ATOM 0 H VAL A 27 -6.007 -0.284 -1.551 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.830 2.362 -1.779 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.419 0.963 -1.001 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.454 2.613 -2.505 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.591 3.395 -1.159 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.860 3.355 -2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.674 0.443 -3.394 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.048 1.096 -3.705 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.246 -0.355 -2.693 1.00 0.00 H new ATOM 391 N ILE A 28 -6.898 1.649 1.262 1.00 0.00 N ATOM 392 CA ILE A 28 -7.088 2.195 2.600 1.00 0.00 C ATOM 393 C ILE A 28 -5.791 2.788 3.141 1.00 0.00 C ATOM 394 O ILE A 28 -5.796 3.845 3.773 1.00 0.00 O ATOM 395 CB ILE A 28 -7.596 1.121 3.580 1.00 0.00 C ATOM 396 CG1 ILE A 28 -8.887 0.490 3.055 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.817 1.723 4.959 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.203 -0.850 3.680 1.00 0.00 C ATOM 0 H ILE A 28 -7.028 0.639 1.196 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.838 2.982 2.516 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.840 0.340 3.663 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.717 1.172 3.240 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.809 0.368 1.975 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.176 0.951 5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.877 2.129 5.334 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.556 2.521 4.893 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.131 -1.237 3.260 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.392 -1.548 3.473 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.314 -0.732 4.758 1.00 0.00 H new ATOM 410 N HIS A 29 -4.682 2.102 2.887 1.00 0.00 N ATOM 411 CA HIS A 29 -3.376 2.562 3.346 1.00 0.00 C ATOM 412 C HIS A 29 -3.018 3.902 2.710 1.00 0.00 C ATOM 413 O HIS A 29 -2.802 4.892 3.409 1.00 0.00 O ATOM 414 CB HIS A 29 -2.302 1.525 3.017 1.00 0.00 C ATOM 415 CG HIS A 29 -0.909 2.073 3.053 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.143 2.109 4.200 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.142 2.609 2.074 1.00 0.00 C ATOM 418 CE1 HIS A 29 1.033 2.644 3.925 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.059 2.956 2.642 1.00 0.00 N ATOM 0 H HIS A 29 -4.661 1.225 2.366 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.424 2.694 4.427 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.377 0.699 3.725 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.497 1.114 2.026 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.439 1.775 5.117 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.423 2.739 1.039 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.837 2.800 4.630 1.00 0.00 H new ATOM 427 N GLN A 30 -2.956 3.924 1.383 1.00 0.00 N ATOM 428 CA GLN A 30 -2.623 5.143 0.655 1.00 0.00 C ATOM 429 C GLN A 30 -3.176 6.372 1.368 1.00 0.00 C ATOM 430 O GLN A 30 -2.576 7.446 1.330 1.00 0.00 O ATOM 431 CB GLN A 30 -3.172 5.076 -0.772 1.00 0.00 C ATOM 432 CG GLN A 30 -2.529 3.991 -1.621 1.00 0.00 C ATOM 433 CD GLN A 30 -3.314 3.696 -2.883 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.439 4.167 -3.053 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.724 2.912 -3.778 1.00 0.00 N ATOM 0 H GLN A 30 -3.132 3.113 0.790 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.537 5.227 0.616 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.248 4.904 -0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.022 6.041 -1.256 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.518 4.297 -1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.440 3.079 -1.031 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.790 2.543 -3.596 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.204 2.679 -4.647 1.00 0.00 H new ATOM 444 N ARG A 31 -4.324 6.207 2.017 1.00 0.00 N ATOM 445 CA ARG A 31 -4.958 7.304 2.738 1.00 0.00 C ATOM 446 C ARG A 31 -3.972 7.970 3.693 1.00 0.00 C ATOM 447 O ARG A 31 -3.736 9.176 3.616 1.00 0.00 O ATOM 448 CB ARG A 31 -6.174 6.796 3.515 1.00 0.00 C ATOM 449 CG ARG A 31 -7.238 6.161 2.635 1.00 0.00 C ATOM 450 CD ARG A 31 -8.480 5.801 3.435 1.00 0.00 C ATOM 451 NE ARG A 31 -9.318 6.967 3.700 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.168 7.045 4.718 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.293 6.030 5.562 1.00 0.00 N ATOM 454 NH2 ARG A 31 -10.896 8.141 4.893 1.00 0.00 N ATOM 0 H ARG A 31 -4.834 5.324 2.058 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.285 8.044 2.008 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.843 6.066 4.254 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.617 7.627 4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.507 6.849 1.833 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.835 5.265 2.164 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.059 5.055 2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.183 5.346 4.380 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.247 7.765 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.736 5.186 5.431 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.947 6.093 6.343 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.803 8.924 4.246 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.548 8.200 5.675 1.00 0.00 H new ATOM 468 N ILE A 32 -3.400 7.176 4.592 1.00 0.00 N ATOM 469 CA ILE A 32 -2.440 7.689 5.561 1.00 0.00 C ATOM 470 C ILE A 32 -1.544 8.754 4.937 1.00 0.00 C ATOM 471 O ILE A 32 -1.099 9.681 5.614 1.00 0.00 O ATOM 472 CB ILE A 32 -1.558 6.562 6.130 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.483 6.164 5.117 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.412 5.360 6.505 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.522 5.173 5.659 1.00 0.00 C ATOM 0 H ILE A 32 -3.585 6.176 4.669 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.017 8.133 6.372 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.064 6.927 7.030 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.965 5.736 4.238 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.044 7.060 4.788 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.775 4.572 6.906 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.143 5.654 7.258 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.931 4.992 5.620 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.253 4.937 4.886 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.031 5.605 6.520 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.007 4.261 5.962 1.00 0.00 H new ATOM 487 N HIS A 33 -1.284 8.615 3.641 1.00 0.00 N ATOM 488 CA HIS A 33 -0.444 9.567 2.924 1.00 0.00 C ATOM 489 C HIS A 33 -1.253 10.783 2.483 1.00 0.00 C ATOM 490 O HIS A 33 -0.885 11.924 2.766 1.00 0.00 O ATOM 491 CB HIS A 33 0.197 8.898 1.707 1.00 0.00 C ATOM 492 CG HIS A 33 1.074 7.735 2.056 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.152 7.834 2.909 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.025 6.441 1.663 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.731 6.652 3.024 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.065 5.789 2.278 1.00 0.00 N ATOM 0 H HIS A 33 -1.643 7.853 3.066 1.00 0.00 H new ATOM 0 HA HIS A 33 0.341 9.902 3.602 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.589 8.560 1.032 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.786 9.637 1.165 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.302 6.003 0.991 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.600 6.429 3.625 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.287 4.799 2.175 1.00 0.00 H new