USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 -163:sc= -0.063 USER MOD Set 1.2: A 18 CYS SG : rot -161:sc= -1.24 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.95! C(o=-13!,f=-15!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.25! C(o=-13!,f=-12!) USER MOD Set 2.1: A 23 THR OG1 : rot 162:sc= -1.24 USER MOD Set 2.2: A 27 HIS : no HD1:sc= -8.08! C(o=-9.3!,f=-9!) USER MOD Single : A 13 HIS : no HD1:sc= -4.04! C(o=-4!,f=-5.7!) USER MOD Single : A 14 GLN : amide:sc= -0.0964 X(o=-0.096,f=-0.51) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0.00532 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 30 GLN : amide:sc= 0.297 X(o=0.3,f=-0.093) USER MOD Single : A 32 GLN : amide:sc= -0.0849 K(o=-0.085,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.661 -0.261 -1.844 1.00 0.00 N ATOM 136 CA HIS A 13 -7.704 0.840 -1.865 1.00 0.00 C ATOM 137 C HIS A 13 -6.341 0.384 -1.354 1.00 0.00 C ATOM 138 O HIS A 13 -6.002 0.594 -0.190 1.00 0.00 O ATOM 139 CB HIS A 13 -8.216 2.004 -1.016 1.00 0.00 C ATOM 140 CG HIS A 13 -9.691 2.234 -1.142 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.284 2.702 -2.296 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.694 2.057 -0.251 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.587 2.804 -2.109 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.862 2.418 -0.876 1.00 0.00 N ATOM 0 HA HIS A 13 -7.593 1.173 -2.897 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.974 1.814 0.030 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.689 2.913 -1.305 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.594 1.699 0.763 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.306 3.145 -2.840 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.791 2.392 -0.456 1.00 0.00 H new ATOM 152 N GLN A 14 -5.564 -0.241 -2.233 1.00 0.00 N ATOM 153 CA GLN A 14 -4.239 -0.728 -1.870 1.00 0.00 C ATOM 154 C GLN A 14 -3.174 0.324 -2.161 1.00 0.00 C ATOM 155 O GLN A 14 -3.261 1.054 -3.149 1.00 0.00 O ATOM 156 CB GLN A 14 -3.920 -2.017 -2.630 1.00 0.00 C ATOM 157 CG GLN A 14 -2.530 -2.564 -2.344 1.00 0.00 C ATOM 158 CD GLN A 14 -2.135 -3.677 -3.293 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.989 -4.337 -3.885 1.00 0.00 O ATOM 160 NE2 GLN A 14 -0.833 -3.892 -3.444 1.00 0.00 N ATOM 0 H GLN A 14 -5.829 -0.422 -3.201 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.237 -0.935 -0.800 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.660 -2.774 -2.371 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.015 -1.831 -3.700 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.803 -1.755 -2.416 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.493 -2.935 -1.320 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.159 -3.321 -2.934 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.507 -4.628 -4.070 1.00 0.00 H new ATOM 169 N CYS A 15 -2.169 0.398 -1.294 1.00 0.00 N ATOM 170 CA CYS A 15 -1.087 1.361 -1.457 1.00 0.00 C ATOM 171 C CYS A 15 -0.131 0.924 -2.562 1.00 0.00 C ATOM 172 O CYS A 15 -0.091 -0.249 -2.936 1.00 0.00 O ATOM 173 CB CYS A 15 -0.322 1.527 -0.142 1.00 0.00 C ATOM 174 SG CYS A 15 0.741 3.005 -0.082 1.00 0.00 S ATOM 0 H CYS A 15 -2.082 -0.198 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.526 2.318 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.038 1.574 0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.294 0.643 0.022 1.00 0.00 H new ATOM 0 HG CYS A 15 1.606 2.879 0.880 1.00 0.00 H new ATOM 179 N HIS A 16 0.639 1.875 -3.082 1.00 0.00 N ATOM 180 CA HIS A 16 1.596 1.588 -4.144 1.00 0.00 C ATOM 181 C HIS A 16 3.029 1.731 -3.638 1.00 0.00 C ATOM 182 O HIS A 16 3.961 1.182 -4.224 1.00 0.00 O ATOM 183 CB HIS A 16 1.367 2.523 -5.332 1.00 0.00 C ATOM 184 CG HIS A 16 2.104 2.112 -6.569 1.00 0.00 C ATOM 185 ND1 HIS A 16 3.317 2.654 -6.938 1.00 0.00 N ATOM 186 CD2 HIS A 16 1.794 1.203 -7.524 1.00 0.00 C ATOM 187 CE1 HIS A 16 3.720 2.098 -8.067 1.00 0.00 C ATOM 188 NE2 HIS A 16 2.814 1.214 -8.443 1.00 0.00 N ATOM 0 H HIS A 16 0.619 2.851 -2.785 1.00 0.00 H new ATOM 0 HA HIS A 16 1.444 0.558 -4.467 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.300 2.564 -5.551 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.674 3.531 -5.054 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.909 0.585 -7.557 1.00 0.00 H new ATOM 0 HE1 HIS A 16 4.635 2.328 -8.593 1.00 0.00 H new ATOM 0 HE2 HIS A 16 2.864 0.634 -9.280 1.00 0.00 H new ATOM 196 N GLU A 17 3.195 2.473 -2.548 1.00 0.00 N ATOM 197 CA GLU A 17 4.514 2.689 -1.965 1.00 0.00 C ATOM 198 C GLU A 17 4.990 1.445 -1.221 1.00 0.00 C ATOM 199 O GLU A 17 6.155 1.058 -1.317 1.00 0.00 O ATOM 200 CB GLU A 17 4.485 3.887 -1.013 1.00 0.00 C ATOM 201 CG GLU A 17 3.764 5.098 -1.580 1.00 0.00 C ATOM 202 CD GLU A 17 4.442 5.655 -2.817 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.682 5.807 -2.795 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.735 5.939 -3.805 1.00 0.00 O ATOM 0 H GLU A 17 2.433 2.934 -2.051 1.00 0.00 H new ATOM 0 HA GLU A 17 5.213 2.895 -2.776 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.001 3.589 -0.083 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.509 4.168 -0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.738 4.823 -1.825 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.712 5.875 -0.818 1.00 0.00 H new ATOM 211 N CYS A 18 4.081 0.823 -0.478 1.00 0.00 N ATOM 212 CA CYS A 18 4.406 -0.377 0.284 1.00 0.00 C ATOM 213 C CYS A 18 3.545 -1.555 -0.163 1.00 0.00 C ATOM 214 O CYS A 18 4.024 -2.683 -0.269 1.00 0.00 O ATOM 215 CB CYS A 18 4.209 -0.125 1.780 1.00 0.00 C ATOM 216 SG CYS A 18 2.506 0.328 2.240 1.00 0.00 S ATOM 0 H CYS A 18 3.113 1.130 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 18 5.452 -0.623 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.496 -1.022 2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.883 0.671 2.095 1.00 0.00 H new ATOM 0 HG CYS A 18 2.509 0.900 3.407 1.00 0.00 H new ATOM 221 N GLY A 19 2.269 -1.284 -0.423 1.00 0.00 N ATOM 222 CA GLY A 19 1.361 -2.330 -0.854 1.00 0.00 C ATOM 223 C GLY A 19 0.440 -2.793 0.257 1.00 0.00 C ATOM 224 O GLY A 19 0.084 -3.969 0.328 1.00 0.00 O ATOM 0 H GLY A 19 1.849 -0.358 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.763 -1.966 -1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.938 -3.179 -1.221 1.00 0.00 H new ATOM 228 N ARG A 20 0.053 -1.866 1.127 1.00 0.00 N ATOM 229 CA ARG A 20 -0.831 -2.185 2.242 1.00 0.00 C ATOM 230 C ARG A 20 -2.288 -2.212 1.790 1.00 0.00 C ATOM 231 O ARG A 20 -2.621 -1.739 0.704 1.00 0.00 O ATOM 232 CB ARG A 20 -0.654 -1.167 3.369 1.00 0.00 C ATOM 233 CG ARG A 20 0.431 -1.543 4.365 1.00 0.00 C ATOM 234 CD ARG A 20 0.269 -0.790 5.676 1.00 0.00 C ATOM 235 NE ARG A 20 1.082 -1.368 6.743 1.00 0.00 N ATOM 236 CZ ARG A 20 2.385 -1.150 6.875 1.00 0.00 C ATOM 237 NH1 ARG A 20 3.021 -0.370 6.011 1.00 0.00 N ATOM 238 NH2 ARG A 20 3.056 -1.712 7.872 1.00 0.00 N ATOM 0 H ARG A 20 0.338 -0.888 1.081 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.565 -3.175 2.612 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.417 -0.195 2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.600 -1.057 3.899 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.397 -2.616 4.554 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.410 -1.325 3.938 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.549 0.254 5.532 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.780 -0.801 5.973 1.00 0.00 H new ATOM 0 HE ARG A 20 0.623 -1.973 7.424 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.509 0.064 5.243 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.022 -0.204 6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.571 -2.313 8.539 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.057 -1.543 7.972 1.00 0.00 H new ATOM 252 N GLY A 21 -3.154 -2.769 2.632 1.00 0.00 N ATOM 253 CA GLY A 21 -4.565 -2.847 2.301 1.00 0.00 C ATOM 254 C GLY A 21 -5.440 -2.155 3.328 1.00 0.00 C ATOM 255 O GLY A 21 -5.354 -2.442 4.522 1.00 0.00 O ATOM 0 H GLY A 21 -2.903 -3.167 3.537 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.731 -2.395 1.323 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.860 -3.894 2.223 1.00 0.00 H new ATOM 259 N PHE A 22 -6.284 -1.240 2.863 1.00 0.00 N ATOM 260 CA PHE A 22 -7.177 -0.503 3.749 1.00 0.00 C ATOM 261 C PHE A 22 -8.625 -0.622 3.284 1.00 0.00 C ATOM 262 O PHE A 22 -8.920 -0.500 2.095 1.00 0.00 O ATOM 263 CB PHE A 22 -6.768 0.970 3.810 1.00 0.00 C ATOM 264 CG PHE A 22 -5.335 1.179 4.209 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.335 1.225 3.251 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.988 1.330 5.542 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.016 1.417 3.615 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.671 1.522 5.912 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.683 1.566 4.948 1.00 0.00 C ATOM 0 H PHE A 22 -6.368 -0.991 1.877 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.098 -0.936 4.746 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.935 1.426 2.834 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.413 1.489 4.519 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.589 1.109 2.208 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.756 1.297 6.300 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.246 1.451 2.859 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.414 1.638 6.955 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.653 1.716 5.235 1.00 0.00 H new ATOM 279 N THR A 23 -9.527 -0.863 4.231 1.00 0.00 N ATOM 280 CA THR A 23 -10.944 -1.000 3.920 1.00 0.00 C ATOM 281 C THR A 23 -11.520 0.308 3.392 1.00 0.00 C ATOM 282 O THR A 23 -12.060 0.359 2.286 1.00 0.00 O ATOM 283 CB THR A 23 -11.750 -1.442 5.156 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.360 -0.670 6.297 1.00 0.00 O ATOM 285 CG2 THR A 23 -11.536 -2.921 5.441 1.00 0.00 C ATOM 0 H THR A 23 -9.301 -0.967 5.220 1.00 0.00 H new ATOM 0 HA THR A 23 -11.026 -1.766 3.149 1.00 0.00 H new ATOM 0 HB THR A 23 -12.808 -1.277 4.951 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.049 -0.740 6.990 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.115 -3.210 6.318 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.861 -3.508 4.582 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.478 -3.106 5.627 1.00 0.00 H new ATOM 293 N LEU A 24 -11.403 1.365 4.189 1.00 0.00 N ATOM 294 CA LEU A 24 -11.913 2.676 3.801 1.00 0.00 C ATOM 295 C LEU A 24 -10.895 3.425 2.947 1.00 0.00 C ATOM 296 O LEU A 24 -9.687 3.235 3.091 1.00 0.00 O ATOM 297 CB LEU A 24 -12.257 3.499 5.043 1.00 0.00 C ATOM 298 CG LEU A 24 -13.474 3.030 5.843 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.084 1.918 6.804 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.097 4.196 6.597 1.00 0.00 C ATOM 0 H LEU A 24 -10.960 1.340 5.107 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.816 2.527 3.210 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.391 3.501 5.705 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.425 4.531 4.735 1.00 0.00 H new ATOM 0 HG LEU A 24 -14.214 2.637 5.146 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.962 1.597 7.365 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.684 1.074 6.241 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.326 2.284 7.496 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.961 3.845 7.161 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.364 4.619 7.284 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.413 4.961 5.888 1.00 0.00 H new ATOM 312 N LYS A 25 -11.391 4.278 2.057 1.00 0.00 N ATOM 313 CA LYS A 25 -10.526 5.059 1.181 1.00 0.00 C ATOM 314 C LYS A 25 -9.767 6.120 1.971 1.00 0.00 C ATOM 315 O LYS A 25 -8.641 6.478 1.625 1.00 0.00 O ATOM 316 CB LYS A 25 -11.351 5.724 0.076 1.00 0.00 C ATOM 317 CG LYS A 25 -10.514 6.507 -0.920 1.00 0.00 C ATOM 318 CD LYS A 25 -9.852 5.590 -1.935 1.00 0.00 C ATOM 319 CE LYS A 25 -9.073 6.380 -2.975 1.00 0.00 C ATOM 320 NZ LYS A 25 -8.031 5.547 -3.638 1.00 0.00 N ATOM 0 H LYS A 25 -12.388 4.446 1.923 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.802 4.381 0.728 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.913 4.957 -0.458 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.080 6.394 0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.145 7.229 -1.438 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.750 7.074 -0.388 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.181 4.902 -1.422 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.612 4.985 -2.430 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.761 6.768 -3.727 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.602 7.240 -2.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.522 6.121 -4.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.360 5.198 -2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.483 4.740 -4.113 1.00 0.00 H new ATOM 334 N SER A 26 -10.389 6.617 3.035 1.00 0.00 N ATOM 335 CA SER A 26 -9.773 7.639 3.873 1.00 0.00 C ATOM 336 C SER A 26 -8.615 7.056 4.678 1.00 0.00 C ATOM 337 O SER A 26 -7.705 7.776 5.089 1.00 0.00 O ATOM 338 CB SER A 26 -10.810 8.248 4.819 1.00 0.00 C ATOM 339 OG SER A 26 -11.531 7.237 5.503 1.00 0.00 O ATOM 0 H SER A 26 -11.319 6.328 3.337 1.00 0.00 H new ATOM 0 HA SER A 26 -9.383 8.421 3.221 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.313 8.896 5.541 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.501 8.873 4.253 1.00 0.00 H new ATOM 0 HG SER A 26 -12.186 7.651 6.103 1.00 0.00 H new ATOM 345 N HIS A 27 -8.657 5.746 4.899 1.00 0.00 N ATOM 346 CA HIS A 27 -7.612 5.064 5.654 1.00 0.00 C ATOM 347 C HIS A 27 -6.298 5.056 4.878 1.00 0.00 C ATOM 348 O HIS A 27 -5.271 5.523 5.372 1.00 0.00 O ATOM 349 CB HIS A 27 -8.037 3.630 5.974 1.00 0.00 C ATOM 350 CG HIS A 27 -9.018 3.534 7.102 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.910 2.492 7.237 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.242 4.357 8.153 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.642 2.679 8.321 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.256 3.804 8.895 1.00 0.00 N ATOM 0 H HIS A 27 -9.403 5.136 4.566 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.460 5.607 6.587 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.476 3.182 5.082 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.152 3.044 6.222 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.720 5.278 8.368 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.423 2.023 8.677 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.648 4.198 9.750 1.00 0.00 H new ATOM 362 N LEU A 28 -6.339 4.523 3.662 1.00 0.00 N ATOM 363 CA LEU A 28 -5.151 4.454 2.817 1.00 0.00 C ATOM 364 C LEU A 28 -4.527 5.835 2.641 1.00 0.00 C ATOM 365 O LEU A 28 -3.312 5.994 2.740 1.00 0.00 O ATOM 366 CB LEU A 28 -5.507 3.864 1.451 1.00 0.00 C ATOM 367 CG LEU A 28 -4.424 3.962 0.376 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.295 2.984 0.664 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.016 3.704 -1.002 1.00 0.00 C ATOM 0 H LEU A 28 -7.181 4.132 3.239 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.423 3.807 3.307 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.762 2.813 1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.403 4.365 1.083 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.015 4.972 0.391 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.534 3.068 -0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.853 3.214 1.633 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.689 1.968 0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.231 3.778 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.452 2.706 -1.029 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.789 4.444 -1.210 1.00 0.00 H new ATOM 381 N ASN A 29 -5.369 6.830 2.381 1.00 0.00 N ATOM 382 CA ASN A 29 -4.900 8.198 2.192 1.00 0.00 C ATOM 383 C ASN A 29 -4.078 8.661 3.391 1.00 0.00 C ATOM 384 O ASN A 29 -2.911 9.026 3.251 1.00 0.00 O ATOM 385 CB ASN A 29 -6.086 9.141 1.978 1.00 0.00 C ATOM 386 CG ASN A 29 -5.648 10.555 1.650 1.00 0.00 C ATOM 387 OD1 ASN A 29 -4.570 10.771 1.096 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.485 11.528 1.993 1.00 0.00 N ATOM 0 H ASN A 29 -6.379 6.715 2.296 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.264 8.219 1.307 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.709 8.759 1.169 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.703 9.154 2.876 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.244 12.500 1.799 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.368 11.303 2.451 1.00 0.00 H new ATOM 395 N GLN A 30 -4.695 8.643 4.568 1.00 0.00 N ATOM 396 CA GLN A 30 -4.020 9.061 5.791 1.00 0.00 C ATOM 397 C GLN A 30 -2.758 8.238 6.024 1.00 0.00 C ATOM 398 O GLN A 30 -1.878 8.635 6.790 1.00 0.00 O ATOM 399 CB GLN A 30 -4.961 8.925 6.989 1.00 0.00 C ATOM 400 CG GLN A 30 -4.268 9.105 8.330 1.00 0.00 C ATOM 401 CD GLN A 30 -3.824 10.535 8.571 1.00 0.00 C ATOM 402 OE1 GLN A 30 -4.443 11.267 9.344 1.00 0.00 O ATOM 403 NE2 GLN A 30 -2.748 10.940 7.908 1.00 0.00 N ATOM 0 H GLN A 30 -5.661 8.344 4.701 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.734 10.107 5.680 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.759 9.663 6.900 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.431 7.942 6.961 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.945 8.799 9.128 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.401 8.446 8.378 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.266 10.299 7.278 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.403 11.892 8.029 1.00 0.00 H new ATOM 412 N HIS A 31 -2.674 7.090 5.360 1.00 0.00 N ATOM 413 CA HIS A 31 -1.518 6.210 5.495 1.00 0.00 C ATOM 414 C HIS A 31 -0.412 6.615 4.526 1.00 0.00 C ATOM 415 O HIS A 31 0.766 6.623 4.883 1.00 0.00 O ATOM 416 CB HIS A 31 -1.924 4.757 5.247 1.00 0.00 C ATOM 417 CG HIS A 31 -0.808 3.904 4.728 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.163 3.359 5.541 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.513 3.501 3.470 1.00 0.00 C ATOM 420 CE1 HIS A 31 1.008 2.659 4.805 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.620 2.729 3.545 1.00 0.00 N ATOM 0 H HIS A 31 -3.393 6.747 4.723 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.138 6.303 6.512 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.296 4.328 6.178 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.749 4.735 4.535 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.066 3.742 2.574 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.870 2.121 5.172 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.086 2.282 2.755 1.00 0.00 H new ATOM 429 N GLN A 32 -0.800 6.948 3.299 1.00 0.00 N ATOM 430 CA GLN A 32 0.160 7.352 2.278 1.00 0.00 C ATOM 431 C GLN A 32 0.956 8.572 2.731 1.00 0.00 C ATOM 432 O GLN A 32 1.999 8.891 2.160 1.00 0.00 O ATOM 433 CB GLN A 32 -0.560 7.656 0.963 1.00 0.00 C ATOM 434 CG GLN A 32 -0.757 6.435 0.081 1.00 0.00 C ATOM 435 CD GLN A 32 -1.031 6.797 -1.366 1.00 0.00 C ATOM 436 OE1 GLN A 32 -0.799 7.931 -1.788 1.00 0.00 O ATOM 437 NE2 GLN A 32 -1.527 5.835 -2.134 1.00 0.00 N ATOM 0 H GLN A 32 -1.771 6.946 2.988 1.00 0.00 H new ATOM 0 HA GLN A 32 0.854 6.527 2.121 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.533 8.095 1.184 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.009 8.404 0.411 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.133 5.807 0.132 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.587 5.843 0.467 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.704 4.910 -1.742 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.732 6.021 -3.116 1.00 0.00 H new ATOM 446 N ARG A 33 0.456 9.249 3.759 1.00 0.00 N ATOM 447 CA ARG A 33 1.120 10.435 4.287 1.00 0.00 C ATOM 448 C ARG A 33 2.498 10.086 4.841 1.00 0.00 C ATOM 449 O ARG A 33 3.309 10.970 5.118 1.00 0.00 O ATOM 450 CB ARG A 33 0.267 11.078 5.382 1.00 0.00 C ATOM 451 CG ARG A 33 -1.217 11.115 5.055 1.00 0.00 C ATOM 452 CD ARG A 33 -1.460 11.534 3.614 1.00 0.00 C ATOM 453 NE ARG A 33 -1.120 12.936 3.387 1.00 0.00 N ATOM 454 CZ ARG A 33 -0.810 13.434 2.195 1.00 0.00 C ATOM 455 NH1 ARG A 33 -0.798 12.647 1.127 1.00 0.00 N ATOM 456 NH2 ARG A 33 -0.513 14.721 2.069 1.00 0.00 N ATOM 0 H ARG A 33 -0.406 8.997 4.243 1.00 0.00 H new ATOM 0 HA ARG A 33 1.245 11.144 3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.412 10.529 6.313 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.618 12.096 5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.653 10.131 5.227 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.721 11.809 5.727 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.868 10.905 2.949 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.507 11.369 3.360 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.121 13.568 4.188 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.027 11.657 1.220 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.560 13.032 0.213 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.523 15.329 2.888 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.275 15.102 1.153 1.00 0.00 H new ATOM 470 N ILE A 34 2.756 8.792 5.000 1.00 0.00 N ATOM 471 CA ILE A 34 4.036 8.326 5.519 1.00 0.00 C ATOM 472 C ILE A 34 5.080 8.238 4.411 1.00 0.00 C ATOM 473 O ILE A 34 6.280 8.352 4.664 1.00 0.00 O ATOM 474 CB ILE A 34 3.901 6.949 6.194 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.815 5.845 5.138 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.680 6.919 7.101 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.637 4.461 5.723 1.00 0.00 C ATOM 0 H ILE A 34 2.095 8.048 4.777 1.00 0.00 H new ATOM 0 HA ILE A 34 4.360 9.055 6.262 1.00 0.00 H new ATOM 0 HB ILE A 34 4.786 6.773 6.805 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.981 6.058 4.469 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.721 5.861 4.533 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.599 5.938 7.570 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.781 7.683 7.872 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.784 7.114 6.512 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.584 3.729 4.917 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.483 4.228 6.370 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.716 4.428 6.305 1.00 0.00 H new ATOM 489 N HIS A 35 4.615 8.035 3.183 1.00 0.00 N ATOM 490 CA HIS A 35 5.508 7.934 2.034 1.00 0.00 C ATOM 491 C HIS A 35 5.798 9.312 1.448 1.00 0.00 C ATOM 492 O HIS A 35 6.339 9.430 0.348 1.00 0.00 O ATOM 493 CB HIS A 35 4.897 7.029 0.964 1.00 0.00 C ATOM 494 CG HIS A 35 4.476 5.688 1.482 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.361 4.778 2.020 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.256 5.106 1.543 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.704 3.693 2.388 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.424 3.867 2.110 1.00 0.00 N ATOM 0 H HIS A 35 3.625 7.937 2.958 1.00 0.00 H new ATOM 0 HA HIS A 35 6.448 7.498 2.373 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.032 7.529 0.528 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.622 6.888 0.162 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.366 4.920 2.118 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.324 5.536 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.139 2.813 2.839 1.00 0.00 H new