USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 187 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 20:sc= -1.73 USER MOD Set 1.2: A 18 CYS SG : rot -170:sc= -1.1 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.09 K(o=-14,f=-17) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.2! C(o=-14!,f=-14!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.97! C(o=-3.8!,f=-4.5!) USER MOD Set 2.2: A 25 ASN : amide:sc= 0.175 K(o=-3.8,f=-4.5) USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= 0.74 (180deg=0.168) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.342 K(o=-0.34,f=-3.6!) USER MOD Single : A 32 GLN : amide:sc= -0.172 K(o=-0.17,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.876 -8.777 -0.539 1.00 0.00 N ATOM 125 CA PRO A 12 -2.385 -8.383 -1.856 1.00 0.00 C ATOM 126 C PRO A 12 -2.343 -6.873 -2.066 1.00 0.00 C ATOM 127 O PRO A 12 -2.818 -6.363 -3.081 1.00 0.00 O ATOM 128 CB PRO A 12 -3.833 -8.880 -1.840 1.00 0.00 C ATOM 129 CG PRO A 12 -4.203 -8.922 -0.397 1.00 0.00 C ATOM 130 CD PRO A 12 -2.943 -9.278 0.343 1.00 0.00 C ATOM 0 HA PRO A 12 -1.786 -8.799 -2.666 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.488 -8.210 -2.397 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.919 -9.865 -2.300 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.591 -7.959 -0.065 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.984 -9.660 -0.216 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.907 -8.806 1.325 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.861 -10.353 0.502 1.00 0.00 H new ATOM 138 N HIS A 13 -1.770 -6.162 -1.100 1.00 0.00 N ATOM 139 CA HIS A 13 -1.665 -4.709 -1.179 1.00 0.00 C ATOM 140 C HIS A 13 -0.425 -4.213 -0.442 1.00 0.00 C ATOM 141 O HIS A 13 -0.395 -4.180 0.788 1.00 0.00 O ATOM 142 CB HIS A 13 -2.916 -4.053 -0.596 1.00 0.00 C ATOM 143 CG HIS A 13 -4.178 -4.427 -1.311 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.485 -3.980 -2.578 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.212 -5.213 -0.930 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.655 -4.473 -2.945 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.117 -5.225 -1.963 1.00 0.00 N ATOM 0 H HIS A 13 -1.371 -6.568 -0.254 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.576 -4.433 -2.230 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.007 -4.332 0.454 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.797 -2.970 -0.629 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.308 -5.734 0.011 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.149 -4.292 -3.888 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.002 -5.732 -1.970 1.00 0.00 H new ATOM 155 N GLU A 14 0.596 -3.830 -1.202 1.00 0.00 N ATOM 156 CA GLU A 14 1.839 -3.337 -0.619 1.00 0.00 C ATOM 157 C GLU A 14 2.011 -1.844 -0.885 1.00 0.00 C ATOM 158 O GLU A 14 1.573 -1.332 -1.915 1.00 0.00 O ATOM 159 CB GLU A 14 3.034 -4.108 -1.183 1.00 0.00 C ATOM 160 CG GLU A 14 4.205 -4.205 -0.220 1.00 0.00 C ATOM 161 CD GLU A 14 5.173 -5.313 -0.589 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.204 -5.702 -1.775 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.898 -5.791 0.308 1.00 0.00 O ATOM 0 H GLU A 14 0.587 -3.851 -2.222 1.00 0.00 H new ATOM 0 HA GLU A 14 1.791 -3.493 0.459 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.712 -5.114 -1.453 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.368 -3.623 -2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.737 -3.254 -0.203 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.828 -4.377 0.788 1.00 0.00 H new ATOM 170 N CYS A 15 2.652 -1.152 0.051 1.00 0.00 N ATOM 171 CA CYS A 15 2.882 0.281 -0.081 1.00 0.00 C ATOM 172 C CYS A 15 4.247 0.558 -0.702 1.00 0.00 C ATOM 173 O CYS A 15 5.283 0.312 -0.084 1.00 0.00 O ATOM 174 CB CYS A 15 2.783 0.962 1.286 1.00 0.00 C ATOM 175 SG CYS A 15 2.641 2.776 1.204 1.00 0.00 S ATOM 0 H CYS A 15 3.021 -1.561 0.909 1.00 0.00 H new ATOM 0 HA CYS A 15 2.114 0.688 -0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.918 0.564 1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.664 0.703 1.874 1.00 0.00 H new ATOM 0 HG CYS A 15 2.233 3.126 0.020 1.00 0.00 H new ATOM 180 N ARG A 16 4.240 1.072 -1.928 1.00 0.00 N ATOM 181 CA ARG A 16 5.478 1.382 -2.633 1.00 0.00 C ATOM 182 C ARG A 16 6.138 2.629 -2.052 1.00 0.00 C ATOM 183 O ARG A 16 7.261 2.975 -2.416 1.00 0.00 O ATOM 184 CB ARG A 16 5.202 1.586 -4.124 1.00 0.00 C ATOM 185 CG ARG A 16 4.733 0.328 -4.835 1.00 0.00 C ATOM 186 CD ARG A 16 5.843 -0.708 -4.926 1.00 0.00 C ATOM 187 NE ARG A 16 6.911 -0.287 -5.829 1.00 0.00 N ATOM 188 CZ ARG A 16 8.112 -0.855 -5.861 1.00 0.00 C ATOM 189 NH1 ARG A 16 8.395 -1.861 -5.046 1.00 0.00 N ATOM 190 NH2 ARG A 16 9.032 -0.416 -6.711 1.00 0.00 N ATOM 0 H ARG A 16 3.391 1.282 -2.453 1.00 0.00 H new ATOM 0 HA ARG A 16 6.159 0.540 -2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.446 2.363 -4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.110 1.949 -4.606 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.881 -0.096 -4.303 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.388 0.582 -5.837 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.256 -0.885 -3.933 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.428 -1.655 -5.272 1.00 0.00 H new ATOM 0 HE ARG A 16 6.725 0.485 -6.470 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.690 -2.201 -4.392 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.318 -2.295 -5.073 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.817 0.358 -7.340 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.954 -0.852 -6.735 1.00 0.00 H new ATOM 204 N GLU A 17 5.431 3.299 -1.146 1.00 0.00 N ATOM 205 CA GLU A 17 5.949 4.507 -0.516 1.00 0.00 C ATOM 206 C GLU A 17 6.967 4.163 0.568 1.00 0.00 C ATOM 207 O GLU A 17 8.044 4.755 0.634 1.00 0.00 O ATOM 208 CB GLU A 17 4.805 5.326 0.085 1.00 0.00 C ATOM 209 CG GLU A 17 3.764 5.757 -0.934 1.00 0.00 C ATOM 210 CD GLU A 17 4.143 7.040 -1.648 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.871 7.859 -1.051 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.710 7.223 -2.806 1.00 0.00 O ATOM 0 H GLU A 17 4.500 3.025 -0.833 1.00 0.00 H new ATOM 0 HA GLU A 17 6.448 5.100 -1.283 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.318 4.738 0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.218 6.212 0.567 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.629 4.963 -1.668 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.806 5.894 -0.433 1.00 0.00 H new ATOM 219 N CYS A 18 6.617 3.202 1.416 1.00 0.00 N ATOM 220 CA CYS A 18 7.497 2.777 2.497 1.00 0.00 C ATOM 221 C CYS A 18 7.806 1.287 2.394 1.00 0.00 C ATOM 222 O CYS A 18 8.954 0.868 2.542 1.00 0.00 O ATOM 223 CB CYS A 18 6.858 3.084 3.853 1.00 0.00 C ATOM 224 SG CYS A 18 5.260 2.254 4.127 1.00 0.00 S ATOM 0 H CYS A 18 5.729 2.702 1.375 1.00 0.00 H new ATOM 0 HA CYS A 18 8.432 3.330 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.549 2.789 4.643 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.715 4.161 3.940 1.00 0.00 H new ATOM 0 HG CYS A 18 4.700 2.733 5.198 1.00 0.00 H new ATOM 229 N GLY A 19 6.773 0.490 2.139 1.00 0.00 N ATOM 230 CA GLY A 19 6.955 -0.945 2.020 1.00 0.00 C ATOM 231 C GLY A 19 5.986 -1.726 2.887 1.00 0.00 C ATOM 232 O GLY A 19 6.135 -2.935 3.064 1.00 0.00 O ATOM 0 H GLY A 19 5.814 0.812 2.013 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.825 -1.240 0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.977 -1.203 2.299 1.00 0.00 H new ATOM 236 N LYS A 20 4.991 -1.034 3.430 1.00 0.00 N ATOM 237 CA LYS A 20 3.994 -1.668 4.284 1.00 0.00 C ATOM 238 C LYS A 20 3.141 -2.650 3.487 1.00 0.00 C ATOM 239 O LYS A 20 3.227 -2.708 2.260 1.00 0.00 O ATOM 240 CB LYS A 20 3.099 -0.609 4.933 1.00 0.00 C ATOM 241 CG LYS A 20 3.646 -0.071 6.244 1.00 0.00 C ATOM 242 CD LYS A 20 2.528 0.341 7.187 1.00 0.00 C ATOM 243 CE LYS A 20 2.156 -0.787 8.137 1.00 0.00 C ATOM 244 NZ LYS A 20 1.045 -1.621 7.599 1.00 0.00 N ATOM 0 H LYS A 20 4.853 -0.033 3.294 1.00 0.00 H new ATOM 0 HA LYS A 20 4.519 -2.219 5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.967 0.219 4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.112 -1.038 5.109 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.264 -0.832 6.721 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.291 0.785 6.046 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.838 1.214 7.761 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.652 0.635 6.608 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.029 -1.415 8.314 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.863 -0.369 9.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.480 -1.997 8.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.440 -1.039 6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.439 -2.410 7.048 1.00 0.00 H new ATOM 258 N SER A 21 2.318 -3.420 4.192 1.00 0.00 N ATOM 259 CA SER A 21 1.451 -4.401 3.550 1.00 0.00 C ATOM 260 C SER A 21 0.112 -4.500 4.275 1.00 0.00 C ATOM 261 O SER A 21 0.062 -4.574 5.503 1.00 0.00 O ATOM 262 CB SER A 21 2.131 -5.772 3.521 1.00 0.00 C ATOM 263 OG SER A 21 2.195 -6.336 4.819 1.00 0.00 O ATOM 0 H SER A 21 2.234 -3.383 5.208 1.00 0.00 H new ATOM 0 HA SER A 21 1.267 -4.073 2.527 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.582 -6.440 2.857 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.137 -5.674 3.113 1.00 0.00 H new ATOM 0 HG SER A 21 2.632 -7.212 4.774 1.00 0.00 H new ATOM 269 N PHE A 22 -0.971 -4.500 3.505 1.00 0.00 N ATOM 270 CA PHE A 22 -2.312 -4.589 4.072 1.00 0.00 C ATOM 271 C PHE A 22 -3.123 -5.682 3.383 1.00 0.00 C ATOM 272 O PHE A 22 -3.249 -5.698 2.159 1.00 0.00 O ATOM 273 CB PHE A 22 -3.033 -3.245 3.944 1.00 0.00 C ATOM 274 CG PHE A 22 -2.209 -2.076 4.403 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.168 -1.597 3.624 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.476 -1.457 5.613 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.408 -0.522 4.045 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.719 -0.381 6.039 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.685 0.088 5.253 1.00 0.00 C ATOM 0 H PHE A 22 -0.947 -4.439 2.487 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.217 -4.843 5.128 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.317 -3.092 2.903 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.955 -3.280 4.525 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.948 -2.069 2.678 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.285 -1.819 6.231 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.402 -0.159 3.430 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.936 0.092 6.985 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.094 0.930 5.582 1.00 0.00 H new ATOM 289 N SER A 23 -3.670 -6.595 4.179 1.00 0.00 N ATOM 290 CA SER A 23 -4.466 -7.695 3.647 1.00 0.00 C ATOM 291 C SER A 23 -5.645 -7.169 2.835 1.00 0.00 C ATOM 292 O SER A 23 -6.181 -7.867 1.973 1.00 0.00 O ATOM 293 CB SER A 23 -4.971 -8.585 4.784 1.00 0.00 C ATOM 294 OG SER A 23 -5.364 -9.857 4.300 1.00 0.00 O ATOM 0 H SER A 23 -3.577 -6.595 5.195 1.00 0.00 H new ATOM 0 HA SER A 23 -3.829 -8.286 2.989 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.188 -8.703 5.533 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.815 -8.104 5.279 1.00 0.00 H new ATOM 0 HG SER A 23 -5.681 -10.407 5.046 1.00 0.00 H new ATOM 300 N PHE A 24 -6.045 -5.934 3.116 1.00 0.00 N ATOM 301 CA PHE A 24 -7.162 -5.313 2.413 1.00 0.00 C ATOM 302 C PHE A 24 -6.730 -4.008 1.750 1.00 0.00 C ATOM 303 O PHE A 24 -5.851 -3.308 2.249 1.00 0.00 O ATOM 304 CB PHE A 24 -8.317 -5.048 3.381 1.00 0.00 C ATOM 305 CG PHE A 24 -9.143 -6.267 3.677 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.552 -7.418 4.172 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.512 -6.261 3.460 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.310 -8.541 4.443 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.275 -7.381 3.730 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.674 -8.522 4.224 1.00 0.00 C ATOM 0 H PHE A 24 -5.612 -5.343 3.826 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.498 -6.001 1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.915 -4.656 4.315 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.962 -4.275 2.962 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.487 -7.438 4.348 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.988 -5.371 3.076 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.837 -9.433 4.826 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.341 -7.364 3.555 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.269 -9.397 4.439 1.00 0.00 H new ATOM 320 N ASN A 25 -7.355 -3.690 0.621 1.00 0.00 N ATOM 321 CA ASN A 25 -7.035 -2.471 -0.112 1.00 0.00 C ATOM 322 C ASN A 25 -7.418 -1.234 0.695 1.00 0.00 C ATOM 323 O ASN A 25 -6.567 -0.412 1.032 1.00 0.00 O ATOM 324 CB ASN A 25 -7.757 -2.458 -1.461 1.00 0.00 C ATOM 325 CG ASN A 25 -7.390 -1.250 -2.302 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.222 -0.378 -2.552 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.138 -1.194 -2.742 1.00 0.00 N ATOM 0 H ASN A 25 -8.086 -4.259 0.194 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.959 -2.452 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.512 -3.367 -2.010 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.834 -2.467 -1.294 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.832 -0.405 -3.312 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.482 -1.940 -2.510 1.00 0.00 H new ATOM 334 N SER A 26 -8.706 -1.110 1.001 1.00 0.00 N ATOM 335 CA SER A 26 -9.203 0.028 1.765 1.00 0.00 C ATOM 336 C SER A 26 -8.173 0.483 2.794 1.00 0.00 C ATOM 337 O SER A 26 -7.999 1.679 3.026 1.00 0.00 O ATOM 338 CB SER A 26 -10.514 -0.335 2.465 1.00 0.00 C ATOM 339 OG SER A 26 -10.333 -1.424 3.354 1.00 0.00 O ATOM 0 H SER A 26 -9.423 -1.783 0.732 1.00 0.00 H new ATOM 0 HA SER A 26 -9.385 0.849 1.071 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.888 0.529 3.015 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.269 -0.590 1.721 1.00 0.00 H new ATOM 0 HG SER A 26 -11.185 -1.635 3.790 1.00 0.00 H new ATOM 345 N GLN A 27 -7.493 -0.481 3.408 1.00 0.00 N ATOM 346 CA GLN A 27 -6.481 -0.179 4.413 1.00 0.00 C ATOM 347 C GLN A 27 -5.302 0.564 3.793 1.00 0.00 C ATOM 348 O GLN A 27 -5.037 1.719 4.128 1.00 0.00 O ATOM 349 CB GLN A 27 -5.993 -1.467 5.078 1.00 0.00 C ATOM 350 CG GLN A 27 -7.104 -2.270 5.737 1.00 0.00 C ATOM 351 CD GLN A 27 -6.575 -3.357 6.651 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.865 -4.539 6.462 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.793 -2.963 7.650 1.00 0.00 N ATOM 0 H GLN A 27 -7.625 -1.476 3.227 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.935 0.463 5.168 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.501 -2.089 4.330 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.243 -1.217 5.828 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.742 -1.598 6.310 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.728 -2.721 4.965 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.578 -1.973 7.770 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.407 -3.650 8.297 1.00 0.00 H new ATOM 362 N LEU A 28 -4.598 -0.105 2.887 1.00 0.00 N ATOM 363 CA LEU A 28 -3.447 0.492 2.219 1.00 0.00 C ATOM 364 C LEU A 28 -3.763 1.909 1.752 1.00 0.00 C ATOM 365 O LEU A 28 -2.886 2.773 1.720 1.00 0.00 O ATOM 366 CB LEU A 28 -3.021 -0.368 1.027 1.00 0.00 C ATOM 367 CG LEU A 28 -1.955 0.235 0.112 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.687 0.538 0.896 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.655 -0.703 -1.048 1.00 0.00 C ATOM 0 H LEU A 28 -4.804 -1.061 2.598 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.627 0.540 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.650 -1.320 1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.905 -0.586 0.428 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.339 1.171 -0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.060 0.967 0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.912 1.248 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.299 -0.383 1.331 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.894 -0.257 -1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.292 -1.655 -0.661 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.564 -0.869 -1.626 1.00 0.00 H new ATOM 381 N ILE A 29 -5.020 2.141 1.391 1.00 0.00 N ATOM 382 CA ILE A 29 -5.452 3.454 0.929 1.00 0.00 C ATOM 383 C ILE A 29 -5.454 4.465 2.070 1.00 0.00 C ATOM 384 O ILE A 29 -5.070 5.621 1.890 1.00 0.00 O ATOM 385 CB ILE A 29 -6.860 3.397 0.307 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.960 2.228 -0.675 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.185 4.710 -0.389 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.564 2.591 -2.089 1.00 0.00 C ATOM 0 H ILE A 29 -5.758 1.437 1.409 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.739 3.770 0.167 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.587 3.241 1.104 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.324 1.415 -0.325 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.983 1.853 -0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.183 4.654 -0.824 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.149 5.524 0.335 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.456 4.894 -1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.659 1.714 -2.730 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.216 3.383 -2.458 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.531 2.938 -2.100 1.00 0.00 H new ATOM 400 N VAL A 30 -5.886 4.022 3.246 1.00 0.00 N ATOM 401 CA VAL A 30 -5.935 4.887 4.419 1.00 0.00 C ATOM 402 C VAL A 30 -4.533 5.208 4.923 1.00 0.00 C ATOM 403 O VAL A 30 -4.314 6.231 5.573 1.00 0.00 O ATOM 404 CB VAL A 30 -6.744 4.242 5.559 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.630 5.070 6.830 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.200 4.074 5.151 1.00 0.00 C ATOM 0 H VAL A 30 -6.207 3.068 3.412 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.428 5.810 4.112 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.331 3.254 5.760 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.208 4.598 7.625 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.584 5.133 7.131 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.016 6.073 6.647 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.757 3.617 5.969 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.628 5.050 4.921 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.260 3.435 4.270 1.00 0.00 H new ATOM 416 N HIS A 31 -3.584 4.328 4.620 1.00 0.00 N ATOM 417 CA HIS A 31 -2.201 4.517 5.042 1.00 0.00 C ATOM 418 C HIS A 31 -1.456 5.426 4.069 1.00 0.00 C ATOM 419 O HIS A 31 -0.773 6.364 4.480 1.00 0.00 O ATOM 420 CB HIS A 31 -1.488 3.169 5.147 1.00 0.00 C ATOM 421 CG HIS A 31 0.003 3.270 5.045 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.802 3.681 6.091 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.839 3.010 4.013 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.066 3.670 5.706 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.116 3.266 4.450 1.00 0.00 N ATOM 0 H HIS A 31 -3.748 3.476 4.083 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.208 4.992 6.023 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.748 2.703 6.097 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.854 2.511 4.359 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.555 2.666 3.030 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.914 3.945 6.315 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.965 3.161 3.894 1.00 0.00 H new ATOM 433 N GLN A 32 -1.592 5.140 2.778 1.00 0.00 N ATOM 434 CA GLN A 32 -0.930 5.930 1.747 1.00 0.00 C ATOM 435 C GLN A 32 -1.219 7.417 1.931 1.00 0.00 C ATOM 436 O GLN A 32 -0.454 8.268 1.478 1.00 0.00 O ATOM 437 CB GLN A 32 -1.384 5.479 0.358 1.00 0.00 C ATOM 438 CG GLN A 32 -0.744 4.177 -0.098 1.00 0.00 C ATOM 439 CD GLN A 32 -0.651 4.070 -1.608 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.705 5.075 -2.317 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.510 2.848 -2.107 1.00 0.00 N ATOM 0 H GLN A 32 -2.154 4.367 2.421 1.00 0.00 H new ATOM 0 HA GLN A 32 0.145 5.773 1.839 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.468 5.361 0.360 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.150 6.262 -0.364 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.255 4.098 0.330 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.323 3.338 0.287 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.470 2.043 -1.482 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.442 2.714 -3.116 1.00 0.00 H new ATOM 450 N ARG A 33 -2.327 7.720 2.599 1.00 0.00 N ATOM 451 CA ARG A 33 -2.718 9.104 2.842 1.00 0.00 C ATOM 452 C ARG A 33 -1.697 9.809 3.730 1.00 0.00 C ATOM 453 O ARG A 33 -1.788 11.015 3.960 1.00 0.00 O ATOM 454 CB ARG A 33 -4.101 9.159 3.493 1.00 0.00 C ATOM 455 CG ARG A 33 -5.035 8.051 3.034 1.00 0.00 C ATOM 456 CD ARG A 33 -6.479 8.351 3.404 1.00 0.00 C ATOM 457 NE ARG A 33 -6.725 8.178 4.833 1.00 0.00 N ATOM 458 CZ ARG A 33 -6.574 9.149 5.727 1.00 0.00 C ATOM 459 NH1 ARG A 33 -6.181 10.355 5.342 1.00 0.00 N ATOM 460 NH2 ARG A 33 -6.818 8.914 7.010 1.00 0.00 N ATOM 0 H ARG A 33 -2.970 7.026 2.982 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.756 9.619 1.882 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.986 9.101 4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.559 10.123 3.272 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.953 7.928 1.954 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.731 7.107 3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.722 9.374 3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.142 7.695 2.840 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.029 7.262 5.163 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.993 10.540 4.357 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.066 11.098 6.031 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.122 7.988 7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.702 9.660 7.696 1.00 0.00 H new ATOM 474 N ILE A 34 -0.726 9.049 4.226 1.00 0.00 N ATOM 475 CA ILE A 34 0.311 9.601 5.088 1.00 0.00 C ATOM 476 C ILE A 34 1.490 10.115 4.269 1.00 0.00 C ATOM 477 O ILE A 34 2.183 11.049 4.676 1.00 0.00 O ATOM 478 CB ILE A 34 0.819 8.556 6.098 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.800 7.596 5.422 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.349 7.791 6.701 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.392 6.573 6.367 1.00 0.00 C ATOM 0 H ILE A 34 -0.636 8.049 4.045 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.140 10.431 5.632 1.00 0.00 H new ATOM 0 HB ILE A 34 1.342 9.074 6.902 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.288 7.077 4.612 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.608 8.173 4.971 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.026 7.056 7.413 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.014 8.486 7.214 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.898 7.282 5.909 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.078 5.926 5.820 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.933 7.084 7.164 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.592 5.971 6.799 1.00 0.00 H new ATOM 493 N HIS A 35 1.712 9.501 3.111 1.00 0.00 N ATOM 494 CA HIS A 35 2.807 9.897 2.233 1.00 0.00 C ATOM 495 C HIS A 35 2.422 11.118 1.402 1.00 0.00 C ATOM 496 O HIS A 35 3.074 12.160 1.469 1.00 0.00 O ATOM 497 CB HIS A 35 3.195 8.740 1.312 1.00 0.00 C ATOM 498 CG HIS A 35 3.753 7.557 2.040 1.00 0.00 C ATOM 499 ND1 HIS A 35 5.006 7.550 2.616 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.222 6.336 2.285 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.222 6.376 3.182 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.154 5.622 2.996 1.00 0.00 N ATOM 0 H HIS A 35 1.148 8.727 2.759 1.00 0.00 H new ATOM 0 HA HIS A 35 3.663 10.158 2.855 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.318 8.427 0.746 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.931 9.092 0.590 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.664 8.330 2.607 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.247 5.988 1.978 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.119 6.083 3.707 1.00 0.00 H new