USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 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 26 SER OG : rot 180:sc= -0.0829 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.571 K(o=-0.65,f=-3.9!) USER MOD Set 2.1: A 15 CYS SG : rot 168:sc=-0.00868 USER MOD Set 2.2: A 18 CYS SG : rot -33:sc= 0.414 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -4.14! C(o=-13!,f=-17!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -8.98! C(o=-13!,f=-13!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= -0.0943 (180deg=-0.647!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.358 K(o=-0.36,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 1.070 9.662 -3.704 1.00 0.00 N ATOM 137 CA HIS A 13 0.497 8.345 -3.447 1.00 0.00 C ATOM 138 C HIS A 13 -0.872 8.468 -2.785 1.00 0.00 C ATOM 139 O HIS A 13 -0.987 8.960 -1.662 1.00 0.00 O ATOM 140 CB HIS A 13 1.433 7.522 -2.561 1.00 0.00 C ATOM 141 CG HIS A 13 2.811 7.367 -3.127 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.152 6.368 -4.014 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.936 8.093 -2.929 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.428 6.485 -4.336 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.927 7.524 -3.691 1.00 0.00 N ATOM 0 HA HIS A 13 0.374 7.837 -4.403 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.503 7.996 -1.582 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.999 6.534 -2.407 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.036 8.958 -2.291 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.971 5.841 -5.012 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.892 7.851 -3.749 1.00 0.00 H new ATOM 153 N ARG A 14 -1.906 8.019 -3.488 1.00 0.00 N ATOM 154 CA ARG A 14 -3.267 8.081 -2.969 1.00 0.00 C ATOM 155 C ARG A 14 -3.682 6.741 -2.370 1.00 0.00 C ATOM 156 O ARG A 14 -3.344 5.681 -2.898 1.00 0.00 O ATOM 157 CB ARG A 14 -4.242 8.479 -4.079 1.00 0.00 C ATOM 158 CG ARG A 14 -5.696 8.492 -3.637 1.00 0.00 C ATOM 159 CD ARG A 14 -6.635 8.223 -4.803 1.00 0.00 C ATOM 160 NE ARG A 14 -6.503 6.859 -5.308 1.00 0.00 N ATOM 161 CZ ARG A 14 -6.935 6.473 -6.503 1.00 0.00 C ATOM 162 NH1 ARG A 14 -7.523 7.344 -7.312 1.00 0.00 N ATOM 163 NH2 ARG A 14 -6.778 5.214 -6.892 1.00 0.00 N ATOM 0 H ARG A 14 -1.828 7.608 -4.418 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.295 8.835 -2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.974 9.469 -4.448 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.131 7.787 -4.914 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.849 7.739 -2.864 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.934 9.458 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.664 8.395 -4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.426 8.929 -5.607 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.054 6.165 -4.710 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.644 8.313 -7.017 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.854 7.045 -8.229 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.325 4.542 -6.273 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.110 4.919 -7.810 1.00 0.00 H new ATOM 177 N CYS A 15 -4.416 6.795 -1.264 1.00 0.00 N ATOM 178 CA CYS A 15 -4.877 5.586 -0.591 1.00 0.00 C ATOM 179 C CYS A 15 -6.175 5.078 -1.214 1.00 0.00 C ATOM 180 O CYS A 15 -6.918 5.840 -1.832 1.00 0.00 O ATOM 181 CB CYS A 15 -5.085 5.855 0.900 1.00 0.00 C ATOM 182 SG CYS A 15 -5.857 4.474 1.804 1.00 0.00 S ATOM 0 H CYS A 15 -4.705 7.664 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.112 4.819 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.121 6.080 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.707 6.743 1.015 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.758 4.683 3.083 1.00 0.00 H new ATOM 187 N SER A 16 -6.440 3.787 -1.045 1.00 0.00 N ATOM 188 CA SER A 16 -7.645 3.176 -1.593 1.00 0.00 C ATOM 189 C SER A 16 -8.649 2.866 -0.486 1.00 0.00 C ATOM 190 O SER A 16 -9.860 2.903 -0.703 1.00 0.00 O ATOM 191 CB SER A 16 -7.294 1.894 -2.351 1.00 0.00 C ATOM 192 OG SER A 16 -8.404 1.420 -3.093 1.00 0.00 O ATOM 0 H SER A 16 -5.836 3.144 -0.533 1.00 0.00 H new ATOM 0 HA SER A 16 -8.099 3.886 -2.284 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.457 2.083 -3.023 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.970 1.128 -1.646 1.00 0.00 H new ATOM 0 HG SER A 16 -8.153 0.601 -3.569 1.00 0.00 H new ATOM 198 N ASP A 17 -8.135 2.562 0.701 1.00 0.00 N ATOM 199 CA ASP A 17 -8.985 2.247 1.843 1.00 0.00 C ATOM 200 C ASP A 17 -9.924 3.407 2.158 1.00 0.00 C ATOM 201 O ASP A 17 -11.139 3.227 2.256 1.00 0.00 O ATOM 202 CB ASP A 17 -8.129 1.921 3.068 1.00 0.00 C ATOM 203 CG ASP A 17 -7.508 0.540 2.990 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.024 -0.300 2.223 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.506 0.300 3.695 1.00 0.00 O ATOM 0 H ASP A 17 -7.135 2.527 0.897 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.587 1.375 1.587 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.339 2.666 3.165 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.744 1.990 3.966 1.00 0.00 H new ATOM 210 N CYS A 18 -9.355 4.597 2.317 1.00 0.00 N ATOM 211 CA CYS A 18 -10.140 5.786 2.622 1.00 0.00 C ATOM 212 C CYS A 18 -10.220 6.711 1.411 1.00 0.00 C ATOM 213 O CYS A 18 -11.286 7.230 1.082 1.00 0.00 O ATOM 214 CB CYS A 18 -9.530 6.535 3.810 1.00 0.00 C ATOM 215 SG CYS A 18 -7.756 6.902 3.625 1.00 0.00 S ATOM 0 H CYS A 18 -8.352 4.763 2.239 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.150 5.467 2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.071 7.471 3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.675 5.942 4.713 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.184 5.949 2.951 1.00 0.00 H new ATOM 220 N GLY A 19 -9.083 6.913 0.751 1.00 0.00 N ATOM 221 CA GLY A 19 -9.046 7.775 -0.416 1.00 0.00 C ATOM 222 C GLY A 19 -8.282 9.059 -0.164 1.00 0.00 C ATOM 223 O GLY A 19 -8.628 10.112 -0.700 1.00 0.00 O ATOM 0 H GLY A 19 -8.188 6.495 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.585 7.239 -1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.065 8.016 -0.719 1.00 0.00 H new ATOM 227 N LYS A 20 -7.240 8.975 0.656 1.00 0.00 N ATOM 228 CA LYS A 20 -6.424 10.140 0.980 1.00 0.00 C ATOM 229 C LYS A 20 -5.308 10.323 -0.043 1.00 0.00 C ATOM 230 O LYS A 20 -5.216 9.575 -1.017 1.00 0.00 O ATOM 231 CB LYS A 20 -5.827 9.996 2.381 1.00 0.00 C ATOM 232 CG LYS A 20 -6.699 10.582 3.478 1.00 0.00 C ATOM 233 CD LYS A 20 -6.018 10.506 4.834 1.00 0.00 C ATOM 234 CE LYS A 20 -5.188 11.750 5.111 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.086 11.913 4.123 1.00 0.00 N ATOM 0 H LYS A 20 -6.940 8.112 1.109 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.065 11.021 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.659 8.939 2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.853 10.484 2.403 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.930 11.621 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.647 10.045 3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.770 10.388 5.614 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.378 9.624 4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.832 12.629 5.085 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.769 11.691 6.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.426 12.645 4.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.578 11.012 4.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.483 12.197 3.204 1.00 0.00 H new ATOM 249 N PHE A 21 -4.462 11.323 0.184 1.00 0.00 N ATOM 250 CA PHE A 21 -3.352 11.604 -0.719 1.00 0.00 C ATOM 251 C PHE A 21 -2.076 11.902 0.064 1.00 0.00 C ATOM 252 O PHE A 21 -2.128 12.380 1.197 1.00 0.00 O ATOM 253 CB PHE A 21 -3.693 12.787 -1.628 1.00 0.00 C ATOM 254 CG PHE A 21 -2.704 12.993 -2.740 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.806 12.270 -3.917 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.673 13.909 -2.607 1.00 0.00 C ATOM 257 CE1 PHE A 21 -1.898 12.458 -4.943 1.00 0.00 C ATOM 258 CE2 PHE A 21 -0.763 14.101 -3.629 1.00 0.00 C ATOM 259 CZ PHE A 21 -0.874 13.373 -4.798 1.00 0.00 C ATOM 0 H PHE A 21 -4.524 11.952 0.985 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.183 10.719 -1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.683 12.632 -2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.745 13.694 -1.026 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.604 11.551 -4.035 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.580 14.479 -1.695 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.990 11.890 -5.857 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.035 14.820 -3.514 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.162 13.519 -5.596 1.00 0.00 H new ATOM 269 N PHE A 22 -0.933 11.613 -0.548 1.00 0.00 N ATOM 270 CA PHE A 22 0.357 11.848 0.092 1.00 0.00 C ATOM 271 C PHE A 22 1.424 12.188 -0.945 1.00 0.00 C ATOM 272 O PHE A 22 1.195 12.073 -2.150 1.00 0.00 O ATOM 273 CB PHE A 22 0.783 10.617 0.894 1.00 0.00 C ATOM 274 CG PHE A 22 -0.224 10.196 1.926 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.462 9.705 1.545 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.068 10.291 3.277 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.391 9.318 2.493 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.857 9.905 4.230 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.087 9.417 3.836 1.00 0.00 C ATOM 0 H PHE A 22 -0.873 11.216 -1.486 1.00 0.00 H new ATOM 0 HA PHE A 22 0.250 12.695 0.769 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.956 9.788 0.208 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.732 10.826 1.388 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.704 9.624 0.496 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.029 10.671 3.590 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.354 8.939 2.183 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.618 9.985 5.280 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.811 9.113 4.578 1.00 0.00 H new ATOM 289 N LEU A 23 2.590 12.608 -0.468 1.00 0.00 N ATOM 290 CA LEU A 23 3.694 12.965 -1.352 1.00 0.00 C ATOM 291 C LEU A 23 4.917 12.096 -1.076 1.00 0.00 C ATOM 292 O LEU A 23 5.650 11.730 -1.994 1.00 0.00 O ATOM 293 CB LEU A 23 4.055 14.442 -1.178 1.00 0.00 C ATOM 294 CG LEU A 23 3.044 15.448 -1.728 1.00 0.00 C ATOM 295 CD1 LEU A 23 3.066 15.451 -3.249 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.646 15.136 -1.214 1.00 0.00 C ATOM 0 H LEU A 23 2.796 12.710 0.526 1.00 0.00 H new ATOM 0 HA LEU A 23 3.374 12.793 -2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.192 14.639 -0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.015 14.620 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 23 3.324 16.442 -1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.340 16.173 -3.622 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.062 15.724 -3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.812 14.457 -3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.940 15.863 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.357 14.134 -1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.639 15.187 -0.125 1.00 0.00 H new ATOM 308 N GLN A 24 5.129 11.768 0.195 1.00 0.00 N ATOM 309 CA GLN A 24 6.262 10.940 0.591 1.00 0.00 C ATOM 310 C GLN A 24 5.827 9.497 0.821 1.00 0.00 C ATOM 311 O GLN A 24 4.990 9.220 1.680 1.00 0.00 O ATOM 312 CB GLN A 24 6.910 11.499 1.859 1.00 0.00 C ATOM 313 CG GLN A 24 7.317 12.958 1.742 1.00 0.00 C ATOM 314 CD GLN A 24 8.731 13.130 1.222 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.702 12.886 1.938 1.00 0.00 O ATOM 316 NE2 GLN A 24 8.854 13.553 -0.031 1.00 0.00 N ATOM 0 H GLN A 24 4.531 12.063 0.967 1.00 0.00 H new ATOM 0 HA GLN A 24 6.992 10.955 -0.218 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.214 11.390 2.691 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.790 10.903 2.100 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.624 13.472 1.076 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.233 13.434 2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.022 13.743 -0.589 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.781 13.687 -0.435 1.00 0.00 H new ATOM 325 N ALA A 25 6.401 8.580 0.048 1.00 0.00 N ATOM 326 CA ALA A 25 6.073 7.165 0.170 1.00 0.00 C ATOM 327 C ALA A 25 5.927 6.759 1.632 1.00 0.00 C ATOM 328 O ALA A 25 4.845 6.374 2.074 1.00 0.00 O ATOM 329 CB ALA A 25 7.137 6.317 -0.512 1.00 0.00 C ATOM 0 H ALA A 25 7.095 8.792 -0.669 1.00 0.00 H new ATOM 0 HA ALA A 25 5.116 6.995 -0.324 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.880 5.262 -0.414 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.190 6.580 -1.568 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.104 6.500 -0.043 1.00 0.00 H new ATOM 335 N SER A 26 7.024 6.846 2.378 1.00 0.00 N ATOM 336 CA SER A 26 7.018 6.483 3.790 1.00 0.00 C ATOM 337 C SER A 26 5.726 6.936 4.463 1.00 0.00 C ATOM 338 O SER A 26 5.021 6.137 5.079 1.00 0.00 O ATOM 339 CB SER A 26 8.222 7.103 4.503 1.00 0.00 C ATOM 340 OG SER A 26 8.261 8.506 4.309 1.00 0.00 O ATOM 0 H SER A 26 7.928 7.165 2.028 1.00 0.00 H new ATOM 0 HA SER A 26 7.082 5.397 3.860 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.172 6.881 5.569 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.142 6.655 4.127 1.00 0.00 H new ATOM 0 HG SER A 26 9.038 8.879 4.775 1.00 0.00 H new ATOM 346 N ASN A 27 5.422 8.224 4.340 1.00 0.00 N ATOM 347 CA ASN A 27 4.215 8.784 4.935 1.00 0.00 C ATOM 348 C ASN A 27 2.970 8.075 4.412 1.00 0.00 C ATOM 349 O ASN A 27 1.984 7.915 5.132 1.00 0.00 O ATOM 350 CB ASN A 27 4.124 10.283 4.640 1.00 0.00 C ATOM 351 CG ASN A 27 5.298 11.056 5.209 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.449 10.636 5.089 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.011 12.193 5.833 1.00 0.00 N ATOM 0 H ASN A 27 5.995 8.899 3.834 1.00 0.00 H new ATOM 0 HA ASN A 27 4.269 8.635 6.013 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.080 10.436 3.562 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.197 10.677 5.056 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.760 12.756 6.236 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.042 12.503 5.909 1.00 0.00 H new ATOM 360 N PHE A 28 3.022 7.652 3.153 1.00 0.00 N ATOM 361 CA PHE A 28 1.898 6.960 2.532 1.00 0.00 C ATOM 362 C PHE A 28 1.803 5.521 3.031 1.00 0.00 C ATOM 363 O PHE A 28 0.709 4.970 3.161 1.00 0.00 O ATOM 364 CB PHE A 28 2.042 6.975 1.009 1.00 0.00 C ATOM 365 CG PHE A 28 1.127 6.010 0.311 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.169 6.376 -0.015 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.562 4.737 -0.019 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.014 5.490 -0.657 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.722 3.846 -0.661 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.567 4.224 -0.981 1.00 0.00 C ATOM 0 H PHE A 28 3.830 7.776 2.543 1.00 0.00 H new ATOM 0 HA PHE A 28 0.983 7.483 2.809 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.842 7.982 0.643 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.074 6.739 0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.523 7.365 0.235 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.570 4.437 0.228 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.022 5.787 -0.905 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.073 2.856 -0.912 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.225 3.531 -1.484 1.00 0.00 H new ATOM 380 N ILE A 29 2.954 4.920 3.309 1.00 0.00 N ATOM 381 CA ILE A 29 3.001 3.546 3.794 1.00 0.00 C ATOM 382 C ILE A 29 2.487 3.451 5.226 1.00 0.00 C ATOM 383 O ILE A 29 1.639 2.615 5.538 1.00 0.00 O ATOM 384 CB ILE A 29 4.430 2.976 3.734 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.999 3.113 2.320 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.438 1.520 4.176 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.459 2.731 2.217 1.00 0.00 C ATOM 0 H ILE A 29 3.867 5.363 3.207 1.00 0.00 H new ATOM 0 HA ILE A 29 2.357 2.958 3.140 1.00 0.00 H new ATOM 0 HB ILE A 29 5.062 3.546 4.415 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.419 2.487 1.642 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.877 4.143 1.986 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.455 1.131 4.128 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.070 1.448 5.199 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.795 0.936 3.517 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.795 2.852 1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.050 3.373 2.870 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.585 1.692 2.520 1.00 0.00 H new ATOM 399 N GLN A 30 3.005 4.315 6.093 1.00 0.00 N ATOM 400 CA GLN A 30 2.597 4.329 7.493 1.00 0.00 C ATOM 401 C GLN A 30 1.123 4.697 7.627 1.00 0.00 C ATOM 402 O GLN A 30 0.562 4.663 8.723 1.00 0.00 O ATOM 403 CB GLN A 30 3.455 5.317 8.286 1.00 0.00 C ATOM 404 CG GLN A 30 4.946 5.179 8.019 1.00 0.00 C ATOM 405 CD GLN A 30 5.637 4.275 9.021 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.682 3.057 8.847 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.180 4.868 10.077 1.00 0.00 N ATOM 0 H GLN A 30 3.707 5.014 5.851 1.00 0.00 H new ATOM 0 HA GLN A 30 2.741 3.327 7.897 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.143 6.333 8.043 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.270 5.173 9.351 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.096 4.783 7.014 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.409 6.165 8.046 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.119 5.881 10.181 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.659 4.311 10.785 1.00 0.00 H new ATOM 416 N HIS A 31 0.502 5.048 6.506 1.00 0.00 N ATOM 417 CA HIS A 31 -0.908 5.421 6.498 1.00 0.00 C ATOM 418 C HIS A 31 -1.784 4.231 6.120 1.00 0.00 C ATOM 419 O HIS A 31 -2.898 4.083 6.622 1.00 0.00 O ATOM 420 CB HIS A 31 -1.147 6.575 5.523 1.00 0.00 C ATOM 421 CG HIS A 31 -2.564 6.676 5.050 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.557 7.299 5.776 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.153 6.229 3.916 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.696 7.230 5.109 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.477 6.587 3.977 1.00 0.00 N ATOM 0 H HIS A 31 0.953 5.082 5.592 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.178 5.743 7.504 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.866 7.511 6.005 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.493 6.452 4.660 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.432 7.744 6.685 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.671 5.691 3.113 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.644 7.631 5.435 1.00 0.00 H new ATOM 433 N ARG A 32 -1.272 3.384 5.232 1.00 0.00 N ATOM 434 CA ARG A 32 -2.009 2.208 4.785 1.00 0.00 C ATOM 435 C ARG A 32 -2.095 1.166 5.897 1.00 0.00 C ATOM 436 O ARG A 32 -2.837 0.189 5.789 1.00 0.00 O ATOM 437 CB ARG A 32 -1.339 1.599 3.552 1.00 0.00 C ATOM 438 CG ARG A 32 -1.176 2.579 2.401 1.00 0.00 C ATOM 439 CD ARG A 32 -2.442 2.669 1.563 1.00 0.00 C ATOM 440 NE ARG A 32 -2.781 1.391 0.943 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.590 0.496 1.499 1.00 0.00 C ATOM 442 NH1 ARG A 32 -4.142 0.740 2.679 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.850 -0.644 0.873 1.00 0.00 N ATOM 0 H ARG A 32 -0.350 3.490 4.808 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.020 2.521 4.524 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.358 1.216 3.834 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.928 0.747 3.212 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.927 3.565 2.794 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.343 2.267 1.771 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.270 2.998 2.191 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.311 3.424 0.788 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.374 1.174 0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.946 1.617 3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.763 0.051 3.104 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.429 -0.834 -0.036 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.471 -1.331 1.301 1.00 0.00 H new ATOM 457 N ARG A 33 -1.332 1.382 6.963 1.00 0.00 N ATOM 458 CA ARG A 33 -1.321 0.461 8.093 1.00 0.00 C ATOM 459 C ARG A 33 -2.574 0.632 8.947 1.00 0.00 C ATOM 460 O ARG A 33 -3.172 -0.348 9.393 1.00 0.00 O ATOM 461 CB ARG A 33 -0.073 0.685 8.950 1.00 0.00 C ATOM 462 CG ARG A 33 0.986 1.539 8.271 1.00 0.00 C ATOM 463 CD ARG A 33 2.385 1.161 8.731 1.00 0.00 C ATOM 464 NE ARG A 33 2.796 1.917 9.911 1.00 0.00 N ATOM 465 CZ ARG A 33 3.871 1.623 10.634 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.639 0.596 10.299 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.180 2.358 11.694 1.00 0.00 N ATOM 0 H ARG A 33 -0.714 2.186 7.068 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.306 -0.555 7.700 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.366 1.160 9.886 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.361 -0.282 9.205 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.913 1.420 7.190 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.802 2.591 8.489 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.417 0.095 8.954 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.093 1.339 7.922 1.00 0.00 H new ATOM 0 HE ARG A 33 2.227 2.714 10.195 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.405 0.029 9.484 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.464 0.373 10.856 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.592 3.150 11.955 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.006 2.132 12.249 1.00 0.00 H new ATOM 481 N ILE A 34 -2.965 1.882 9.170 1.00 0.00 N ATOM 482 CA ILE A 34 -4.147 2.181 9.969 1.00 0.00 C ATOM 483 C ILE A 34 -5.309 1.269 9.593 1.00 0.00 C ATOM 484 O ILE A 34 -6.071 0.830 10.455 1.00 0.00 O ATOM 485 CB ILE A 34 -4.584 3.648 9.800 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.448 3.804 8.547 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.368 4.559 9.727 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.999 5.201 8.362 1.00 0.00 C ATOM 0 H ILE A 34 -2.481 2.704 8.809 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.876 2.009 11.011 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.178 3.936 10.667 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.856 3.537 7.672 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.278 3.099 8.598 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.694 5.592 9.608 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.788 4.465 10.645 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.750 4.273 8.876 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.601 5.237 7.454 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.619 5.464 9.219 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.175 5.909 8.279 1.00 0.00 H new ATOM 500 N HIS A 35 -5.439 0.986 8.301 1.00 0.00 N ATOM 501 CA HIS A 35 -6.508 0.124 7.811 1.00 0.00 C ATOM 502 C HIS A 35 -6.221 -1.338 8.140 1.00 0.00 C ATOM 503 O HIS A 35 -7.139 -2.145 8.288 1.00 0.00 O ATOM 504 CB HIS A 35 -6.679 0.295 6.301 1.00 0.00 C ATOM 505 CG HIS A 35 -6.735 1.726 5.863 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.771 2.574 6.194 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.875 2.458 5.117 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.546 3.765 5.669 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.402 3.722 5.011 1.00 0.00 N ATOM 0 H HIS A 35 -4.817 1.341 7.575 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.433 0.416 8.309 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.852 -0.200 5.792 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.594 -0.208 5.988 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.584 2.321 6.756 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.947 2.113 4.685 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.189 4.628 5.762 1.00 0.00 H new