USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 25 ASN : amide:sc= -0.511 K(o=-0.47,f=-2.3!) USER MOD Set 1.2: A 29 HIS :FLIP no HE2:sc= 0.0445 F(o=-2.2,f=-0.47) USER MOD Set 2.1: A 15 CYS SG : rot -171:sc= 0.0935 USER MOD Set 2.2: A 18 CYS SG : rot 170:sc= -1.53 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.378 K(o=-1.8,f=-6.4!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= 0.0199 K(o=-1.8,f=-5.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0.703 K(o=0.7,f=-0.03) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -13:sc= 0.313 USER MOD Single : A 24 GLN : amide:sc= -0.0273 X(o=-0.027,f=-0.029) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.682 K(o=-0.68,f=-1.7!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0232 K(o=-0.023,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.548 -3.335 3.043 1.00 0.00 N ATOM 100 CA LYS A 11 -9.077 -1.978 3.096 1.00 0.00 C ATOM 101 C LYS A 11 -8.755 -1.218 1.813 1.00 0.00 C ATOM 102 O LYS A 11 -7.786 -1.514 1.115 1.00 0.00 O ATOM 103 CB LYS A 11 -8.503 -1.231 4.302 1.00 0.00 C ATOM 104 CG LYS A 11 -9.087 -1.680 5.630 1.00 0.00 C ATOM 105 CD LYS A 11 -10.428 -1.019 5.901 1.00 0.00 C ATOM 106 CE LYS A 11 -10.979 -1.415 7.263 1.00 0.00 C ATOM 107 NZ LYS A 11 -11.820 -2.642 7.186 1.00 0.00 N ATOM 0 HA LYS A 11 -10.160 -2.041 3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.422 -1.370 4.324 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.684 -0.163 4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.208 -2.763 5.628 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.392 -1.439 6.434 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.317 0.064 5.853 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.138 -1.302 5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.153 -1.584 7.954 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.571 -0.594 7.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.176 -2.879 8.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.623 -2.473 6.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.249 -3.432 6.824 1.00 0.00 H new ATOM 121 N PRO A 12 -9.585 -0.213 1.496 1.00 0.00 N ATOM 122 CA PRO A 12 -9.407 0.611 0.297 1.00 0.00 C ATOM 123 C PRO A 12 -8.186 1.520 0.394 1.00 0.00 C ATOM 124 O PRO A 12 -7.480 1.734 -0.592 1.00 0.00 O ATOM 125 CB PRO A 12 -10.691 1.444 0.245 1.00 0.00 C ATOM 126 CG PRO A 12 -11.161 1.504 1.657 1.00 0.00 C ATOM 127 CD PRO A 12 -10.761 0.196 2.283 1.00 0.00 C ATOM 0 HA PRO A 12 -9.240 0.004 -0.593 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.500 2.441 -0.151 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.437 0.982 -0.401 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.707 2.344 2.184 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.241 1.645 1.703 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.517 0.314 3.339 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.562 -0.541 2.221 1.00 0.00 H new ATOM 135 N PHE A 13 -7.944 2.051 1.587 1.00 0.00 N ATOM 136 CA PHE A 13 -6.808 2.938 1.812 1.00 0.00 C ATOM 137 C PHE A 13 -5.626 2.170 2.398 1.00 0.00 C ATOM 138 O PHE A 13 -5.608 1.852 3.587 1.00 0.00 O ATOM 139 CB PHE A 13 -7.203 4.080 2.750 1.00 0.00 C ATOM 140 CG PHE A 13 -8.535 4.692 2.421 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.677 5.526 1.324 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.645 4.433 3.210 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.901 6.091 1.018 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.871 4.994 2.908 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.999 5.825 1.812 1.00 0.00 C ATOM 0 H PHE A 13 -8.518 1.883 2.413 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.508 3.354 0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.226 3.707 3.774 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.437 4.854 2.710 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.821 5.737 0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.550 3.786 4.070 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.998 6.739 0.160 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.729 4.783 3.529 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.956 6.266 1.576 1.00 0.00 H new ATOM 155 N GLN A 14 -4.643 1.875 1.554 1.00 0.00 N ATOM 156 CA GLN A 14 -3.459 1.143 1.987 1.00 0.00 C ATOM 157 C GLN A 14 -2.186 1.873 1.572 1.00 0.00 C ATOM 158 O GLN A 14 -2.162 2.575 0.561 1.00 0.00 O ATOM 159 CB GLN A 14 -3.465 -0.271 1.403 1.00 0.00 C ATOM 160 CG GLN A 14 -4.629 -1.123 1.882 1.00 0.00 C ATOM 161 CD GLN A 14 -4.361 -2.608 1.745 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.061 -3.312 1.016 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.343 -3.094 2.445 1.00 0.00 N ATOM 0 H GLN A 14 -4.643 2.132 0.567 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.480 1.078 3.075 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.497 -0.206 0.315 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.531 -0.767 1.665 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.839 -0.891 2.926 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.522 -0.865 1.312 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.789 -2.475 3.037 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.115 -4.087 2.391 1.00 0.00 H new ATOM 172 N CYS A 15 -1.128 1.701 2.358 1.00 0.00 N ATOM 173 CA CYS A 15 0.149 2.344 2.073 1.00 0.00 C ATOM 174 C CYS A 15 0.750 1.808 0.777 1.00 0.00 C ATOM 175 O CYS A 15 0.229 0.865 0.183 1.00 0.00 O ATOM 176 CB CYS A 15 1.125 2.123 3.230 1.00 0.00 C ATOM 177 SG CYS A 15 2.333 3.468 3.451 1.00 0.00 S ATOM 0 H CYS A 15 -1.130 1.122 3.197 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.029 3.413 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.557 2.004 4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.663 1.190 3.064 1.00 0.00 H new ATOM 0 HG CYS A 15 3.223 3.112 4.330 1.00 0.00 H new ATOM 182 N GLU A 16 1.851 2.416 0.345 1.00 0.00 N ATOM 183 CA GLU A 16 2.523 2.000 -0.880 1.00 0.00 C ATOM 184 C GLU A 16 3.908 1.436 -0.577 1.00 0.00 C ATOM 185 O GLU A 16 4.470 0.684 -1.372 1.00 0.00 O ATOM 186 CB GLU A 16 2.641 3.178 -1.849 1.00 0.00 C ATOM 187 CG GLU A 16 1.457 3.311 -2.792 1.00 0.00 C ATOM 188 CD GLU A 16 0.300 4.070 -2.173 1.00 0.00 C ATOM 189 OE1 GLU A 16 0.496 5.242 -1.787 1.00 0.00 O ATOM 190 OE2 GLU A 16 -0.803 3.492 -2.074 1.00 0.00 O ATOM 0 H GLU A 16 2.296 3.198 0.825 1.00 0.00 H new ATOM 0 HA GLU A 16 1.924 1.216 -1.344 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.744 4.100 -1.276 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.552 3.064 -2.437 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.777 3.821 -3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.119 2.318 -3.087 1.00 0.00 H new ATOM 197 N GLU A 17 4.451 1.805 0.579 1.00 0.00 N ATOM 198 CA GLU A 17 5.771 1.337 0.986 1.00 0.00 C ATOM 199 C GLU A 17 5.657 0.133 1.917 1.00 0.00 C ATOM 200 O GLU A 17 6.566 -0.694 1.993 1.00 0.00 O ATOM 201 CB GLU A 17 6.543 2.461 1.680 1.00 0.00 C ATOM 202 CG GLU A 17 7.904 2.033 2.201 1.00 0.00 C ATOM 203 CD GLU A 17 8.622 3.145 2.941 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.557 4.303 2.478 1.00 0.00 O ATOM 205 OE2 GLU A 17 9.249 2.858 3.982 1.00 0.00 O ATOM 0 H GLU A 17 3.998 2.426 1.250 1.00 0.00 H new ATOM 0 HA GLU A 17 6.313 1.033 0.091 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.674 3.286 0.980 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.948 2.840 2.511 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.782 1.179 2.867 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.520 1.701 1.366 1.00 0.00 H new ATOM 212 N CYS A 18 4.536 0.042 2.623 1.00 0.00 N ATOM 213 CA CYS A 18 4.302 -1.059 3.549 1.00 0.00 C ATOM 214 C CYS A 18 2.945 -1.708 3.292 1.00 0.00 C ATOM 215 O CYS A 18 2.616 -2.737 3.879 1.00 0.00 O ATOM 216 CB CYS A 18 4.376 -0.562 4.994 1.00 0.00 C ATOM 217 SG CYS A 18 3.058 0.612 5.445 1.00 0.00 S ATOM 0 H CYS A 18 3.774 0.718 2.572 1.00 0.00 H new ATOM 0 HA CYS A 18 5.079 -1.807 3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.329 -1.420 5.665 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.343 -0.085 5.154 1.00 0.00 H new ATOM 0 HG CYS A 18 3.075 0.810 6.730 1.00 0.00 H new ATOM 222 N GLY A 19 2.161 -1.097 2.409 1.00 0.00 N ATOM 223 CA GLY A 19 0.849 -1.628 2.089 1.00 0.00 C ATOM 224 C GLY A 19 0.071 -2.034 3.325 1.00 0.00 C ATOM 225 O GLY A 19 -0.243 -3.210 3.513 1.00 0.00 O ATOM 0 H GLY A 19 2.411 -0.244 1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.282 -0.879 1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.960 -2.492 1.433 1.00 0.00 H new ATOM 229 N LYS A 20 -0.242 -1.059 4.172 1.00 0.00 N ATOM 230 CA LYS A 20 -0.988 -1.319 5.397 1.00 0.00 C ATOM 231 C LYS A 20 -2.488 -1.174 5.162 1.00 0.00 C ATOM 232 O LYS A 20 -2.927 -0.904 4.044 1.00 0.00 O ATOM 233 CB LYS A 20 -0.539 -0.364 6.505 1.00 0.00 C ATOM 234 CG LYS A 20 0.523 -0.948 7.420 1.00 0.00 C ATOM 235 CD LYS A 20 0.436 -0.365 8.820 1.00 0.00 C ATOM 236 CE LYS A 20 1.403 -1.052 9.771 1.00 0.00 C ATOM 237 NZ LYS A 20 1.866 -0.135 10.850 1.00 0.00 N ATOM 0 H LYS A 20 0.010 -0.081 4.032 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.784 -2.344 5.706 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.153 0.549 6.051 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.406 -0.082 7.103 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.407 -2.031 7.468 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.511 -0.751 7.004 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.655 0.702 8.785 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.582 -0.469 9.196 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.919 -1.921 10.216 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.264 -1.418 9.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.523 -0.641 11.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.351 0.682 10.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.047 0.195 11.400 1.00 0.00 H new ATOM 251 N ARG A 21 -3.269 -1.352 6.223 1.00 0.00 N ATOM 252 CA ARG A 21 -4.719 -1.240 6.132 1.00 0.00 C ATOM 253 C ARG A 21 -5.251 -0.228 7.143 1.00 0.00 C ATOM 254 O ARG A 21 -4.930 -0.293 8.330 1.00 0.00 O ATOM 255 CB ARG A 21 -5.373 -2.603 6.365 1.00 0.00 C ATOM 256 CG ARG A 21 -4.932 -3.668 5.375 1.00 0.00 C ATOM 257 CD ARG A 21 -5.056 -5.064 5.965 1.00 0.00 C ATOM 258 NE ARG A 21 -5.067 -6.096 4.933 1.00 0.00 N ATOM 259 CZ ARG A 21 -4.835 -7.381 5.176 1.00 0.00 C ATOM 260 NH1 ARG A 21 -4.576 -7.790 6.411 1.00 0.00 N ATOM 261 NH2 ARG A 21 -4.862 -8.261 4.183 1.00 0.00 N ATOM 0 H ARG A 21 -2.921 -1.574 7.156 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.969 -0.892 5.130 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.141 -2.940 7.375 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.456 -2.491 6.307 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.537 -3.599 4.471 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.898 -3.487 5.081 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.226 -5.244 6.648 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.972 -5.129 6.552 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.264 -5.815 3.972 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.555 -7.117 7.177 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.398 -8.777 6.594 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.061 -7.951 3.232 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.684 -9.248 4.371 1.00 0.00 H new ATOM 275 N PHE A 22 -6.067 0.706 6.665 1.00 0.00 N ATOM 276 CA PHE A 22 -6.642 1.732 7.526 1.00 0.00 C ATOM 277 C PHE A 22 -8.140 1.876 7.275 1.00 0.00 C ATOM 278 O PHE A 22 -8.600 1.810 6.134 1.00 0.00 O ATOM 279 CB PHE A 22 -5.943 3.073 7.294 1.00 0.00 C ATOM 280 CG PHE A 22 -4.470 3.040 7.583 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.997 3.246 8.869 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.557 2.803 6.568 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.642 3.216 9.138 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.201 2.770 6.831 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.742 2.978 8.117 1.00 0.00 C ATOM 0 H PHE A 22 -6.345 0.773 5.686 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.493 1.427 8.562 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.095 3.378 6.259 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.411 3.831 7.922 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.696 3.432 9.671 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.909 2.642 5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.287 3.378 10.145 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.500 2.582 6.031 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.682 2.955 8.324 1.00 0.00 H new ATOM 295 N THR A 23 -8.898 2.072 8.349 1.00 0.00 N ATOM 296 CA THR A 23 -10.344 2.223 8.247 1.00 0.00 C ATOM 297 C THR A 23 -10.716 3.590 7.683 1.00 0.00 C ATOM 298 O THR A 23 -11.848 3.807 7.253 1.00 0.00 O ATOM 299 CB THR A 23 -11.026 2.043 9.617 1.00 0.00 C ATOM 300 OG1 THR A 23 -12.424 2.337 9.511 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.390 2.948 10.661 1.00 0.00 C ATOM 0 H THR A 23 -8.534 2.130 9.300 1.00 0.00 H new ATOM 0 HA THR A 23 -10.696 1.445 7.569 1.00 0.00 H new ATOM 0 HB THR A 23 -10.896 1.007 9.930 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.601 2.781 8.655 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.888 2.803 11.620 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.333 2.702 10.760 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.493 3.988 10.352 1.00 0.00 H new ATOM 309 N GLN A 24 -9.754 4.508 7.688 1.00 0.00 N ATOM 310 CA GLN A 24 -9.982 5.854 7.176 1.00 0.00 C ATOM 311 C GLN A 24 -8.810 6.315 6.315 1.00 0.00 C ATOM 312 O GLN A 24 -7.753 5.687 6.302 1.00 0.00 O ATOM 313 CB GLN A 24 -10.196 6.833 8.332 1.00 0.00 C ATOM 314 CG GLN A 24 -11.511 6.628 9.067 1.00 0.00 C ATOM 315 CD GLN A 24 -12.713 7.031 8.235 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.825 8.177 7.800 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.620 6.087 8.010 1.00 0.00 N ATOM 0 H GLN A 24 -8.811 4.344 8.040 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.878 5.832 6.556 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.374 6.731 9.040 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.160 7.852 7.946 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.605 5.580 9.350 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.501 7.208 9.990 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.486 5.150 8.390 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.450 6.299 7.457 1.00 0.00 H new ATOM 326 N ASN A 25 -9.007 7.415 5.597 1.00 0.00 N ATOM 327 CA ASN A 25 -7.966 7.959 4.732 1.00 0.00 C ATOM 328 C ASN A 25 -6.954 8.765 5.540 1.00 0.00 C ATOM 329 O ASN A 25 -5.746 8.561 5.421 1.00 0.00 O ATOM 330 CB ASN A 25 -8.586 8.841 3.645 1.00 0.00 C ATOM 331 CG ASN A 25 -9.510 9.899 4.217 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.651 9.614 4.579 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.018 11.130 4.300 1.00 0.00 N ATOM 0 H ASN A 25 -9.877 7.947 5.597 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.447 7.124 4.261 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.792 9.325 3.077 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.142 8.216 2.947 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.592 11.884 4.676 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.066 11.321 3.988 1.00 0.00 H new ATOM 340 N SER A 26 -7.455 9.682 6.362 1.00 0.00 N ATOM 341 CA SER A 26 -6.595 10.521 7.187 1.00 0.00 C ATOM 342 C SER A 26 -5.458 9.703 7.793 1.00 0.00 C ATOM 343 O SER A 26 -4.297 10.112 7.760 1.00 0.00 O ATOM 344 CB SER A 26 -7.409 11.185 8.299 1.00 0.00 C ATOM 345 OG SER A 26 -6.731 12.313 8.823 1.00 0.00 O ATOM 0 H SER A 26 -8.453 9.862 6.474 1.00 0.00 H new ATOM 0 HA SER A 26 -6.165 11.294 6.550 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.381 11.489 7.910 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.595 10.466 9.097 1.00 0.00 H new ATOM 0 HG SER A 26 -7.273 12.721 9.531 1.00 0.00 H new ATOM 351 N HIS A 27 -5.801 8.544 8.347 1.00 0.00 N ATOM 352 CA HIS A 27 -4.810 7.667 8.961 1.00 0.00 C ATOM 353 C HIS A 27 -3.655 7.397 8.001 1.00 0.00 C ATOM 354 O HIS A 27 -2.495 7.333 8.411 1.00 0.00 O ATOM 355 CB HIS A 27 -5.458 6.348 9.382 1.00 0.00 C ATOM 356 CG HIS A 27 -6.370 6.478 10.563 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.645 5.955 10.590 1.00 0.00 N ATOM 358 CD2 HIS A 27 -6.184 7.076 11.763 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.205 6.227 11.755 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.339 6.906 12.486 1.00 0.00 N ATOM 0 H HIS A 27 -6.757 8.191 8.383 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.415 8.168 9.845 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.022 5.945 8.541 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.675 5.627 9.616 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.293 7.591 12.091 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.202 5.943 12.058 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.502 7.248 13.433 1.00 0.00 H new ATOM 368 N LEU A 28 -3.979 7.239 6.723 1.00 0.00 N ATOM 369 CA LEU A 28 -2.969 6.975 5.704 1.00 0.00 C ATOM 370 C LEU A 28 -2.123 8.217 5.442 1.00 0.00 C ATOM 371 O LEU A 28 -0.893 8.164 5.488 1.00 0.00 O ATOM 372 CB LEU A 28 -3.634 6.513 4.406 1.00 0.00 C ATOM 373 CG LEU A 28 -2.759 6.555 3.152 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.622 5.551 3.261 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.594 6.285 1.910 1.00 0.00 C ATOM 0 H LEU A 28 -4.934 7.289 6.367 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.316 6.184 6.071 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.986 5.491 4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.514 7.132 4.232 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.328 7.553 3.066 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.010 5.595 2.360 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.008 5.790 4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.032 4.547 3.372 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.955 6.319 1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.054 5.300 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.373 7.043 1.823 1.00 0.00 H new ATOM 387 N HIS A 29 -2.789 9.334 5.169 1.00 0.00 N ATOM 388 CA HIS A 29 -2.098 10.590 4.902 1.00 0.00 C ATOM 389 C HIS A 29 -1.024 10.854 5.954 1.00 0.00 C ATOM 390 O HIS A 29 0.132 11.116 5.622 1.00 0.00 O ATOM 391 CB HIS A 29 -3.095 11.749 4.873 1.00 0.00 C ATOM 392 CG HIS A 29 -4.133 11.619 3.802 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.110 10.956 2.622 1.00 0.00 N flip ATOM 394 CD2 HIS A 29 -5.373 12.218 3.879 1.00 0.00 C flip ATOM 395 CE1 HIS A 29 -5.324 11.163 2.014 1.00 0.00 C flip ATOM 396 NE2 HIS A 29 -6.068 11.927 2.794 1.00 0.00 N flip ATOM 0 H HIS A 29 -3.806 9.395 5.127 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.616 10.511 3.928 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.590 11.816 5.842 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.551 12.682 4.729 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -3.335 10.405 2.253 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -5.721 12.829 4.698 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.622 10.766 1.055 1.00 0.00 H new ATOM 404 N SER A 30 -1.415 10.783 7.222 1.00 0.00 N ATOM 405 CA SER A 30 -0.487 11.018 8.322 1.00 0.00 C ATOM 406 C SER A 30 0.503 9.865 8.453 1.00 0.00 C ATOM 407 O SER A 30 1.696 10.078 8.675 1.00 0.00 O ATOM 408 CB SER A 30 -1.254 11.199 9.634 1.00 0.00 C ATOM 409 OG SER A 30 -2.210 12.239 9.527 1.00 0.00 O ATOM 0 H SER A 30 -2.368 10.565 7.513 1.00 0.00 H new ATOM 0 HA SER A 30 0.070 11.930 8.107 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.754 10.267 9.898 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.555 11.425 10.439 1.00 0.00 H new ATOM 0 HG SER A 30 -2.687 12.333 10.378 1.00 0.00 H new ATOM 415 N HIS A 31 0.000 8.642 8.315 1.00 0.00 N ATOM 416 CA HIS A 31 0.840 7.454 8.417 1.00 0.00 C ATOM 417 C HIS A 31 2.041 7.556 7.482 1.00 0.00 C ATOM 418 O HIS A 31 3.123 7.055 7.790 1.00 0.00 O ATOM 419 CB HIS A 31 0.028 6.200 8.089 1.00 0.00 C ATOM 420 CG HIS A 31 0.872 4.987 7.848 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.237 4.112 8.850 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.422 4.503 6.710 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.976 3.144 8.338 1.00 0.00 C ATOM 424 NE2 HIS A 31 2.103 3.358 7.041 1.00 0.00 N ATOM 0 H HIS A 31 -0.985 8.448 8.132 1.00 0.00 H new ATOM 0 HA HIS A 31 1.205 7.384 9.442 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.659 5.997 8.910 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.580 6.391 7.205 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.340 4.937 5.724 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.404 2.318 8.887 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.623 2.768 6.391 1.00 0.00 H new ATOM 432 N GLN A 32 1.843 8.205 6.340 1.00 0.00 N ATOM 433 CA GLN A 32 2.910 8.371 5.360 1.00 0.00 C ATOM 434 C GLN A 32 4.159 8.957 6.009 1.00 0.00 C ATOM 435 O GLN A 32 5.282 8.613 5.640 1.00 0.00 O ATOM 436 CB GLN A 32 2.445 9.272 4.215 1.00 0.00 C ATOM 437 CG GLN A 32 1.802 8.513 3.066 1.00 0.00 C ATOM 438 CD GLN A 32 0.805 9.355 2.295 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.735 10.572 2.471 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.025 8.711 1.434 1.00 0.00 N ATOM 0 H GLN A 32 0.953 8.625 6.070 1.00 0.00 H new ATOM 0 HA GLN A 32 3.158 7.388 4.961 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.732 10.000 4.603 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.299 9.833 3.836 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.579 8.164 2.386 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.299 7.628 3.456 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.116 7.702 1.319 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.665 9.226 0.887 1.00 0.00 H new ATOM 449 N ARG A 33 3.956 9.843 6.978 1.00 0.00 N ATOM 450 CA ARG A 33 5.066 10.479 7.678 1.00 0.00 C ATOM 451 C ARG A 33 5.900 9.444 8.427 1.00 0.00 C ATOM 452 O ARG A 33 7.088 9.649 8.674 1.00 0.00 O ATOM 453 CB ARG A 33 4.544 11.534 8.655 1.00 0.00 C ATOM 454 CG ARG A 33 3.543 12.495 8.036 1.00 0.00 C ATOM 455 CD ARG A 33 4.235 13.706 7.430 1.00 0.00 C ATOM 456 NE ARG A 33 4.674 13.457 6.059 1.00 0.00 N ATOM 457 CZ ARG A 33 4.896 14.420 5.172 1.00 0.00 C ATOM 458 NH1 ARG A 33 4.722 15.690 5.509 1.00 0.00 N ATOM 459 NH2 ARG A 33 5.295 14.113 3.944 1.00 0.00 N ATOM 0 H ARG A 33 3.033 10.137 7.297 1.00 0.00 H new ATOM 0 HA ARG A 33 5.701 10.964 6.936 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.077 11.032 9.503 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.387 12.103 9.046 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.970 11.979 7.266 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.833 12.822 8.796 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.554 14.557 7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.095 13.976 8.043 1.00 0.00 H new ATOM 0 HE ARG A 33 4.818 12.490 5.767 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.417 15.930 6.452 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.893 16.427 4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.431 13.137 3.681 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.465 14.853 3.263 1.00 0.00 H new ATOM 473 N VAL A 34 5.268 8.331 8.788 1.00 0.00 N ATOM 474 CA VAL A 34 5.951 7.264 9.509 1.00 0.00 C ATOM 475 C VAL A 34 7.110 6.704 8.693 1.00 0.00 C ATOM 476 O VAL A 34 7.939 5.951 9.206 1.00 0.00 O ATOM 477 CB VAL A 34 4.985 6.117 9.862 1.00 0.00 C ATOM 478 CG1 VAL A 34 5.728 4.989 10.562 1.00 0.00 C ATOM 479 CG2 VAL A 34 3.843 6.631 10.725 1.00 0.00 C ATOM 0 H VAL A 34 4.284 8.145 8.593 1.00 0.00 H new ATOM 0 HA VAL A 34 6.336 7.701 10.430 1.00 0.00 H new ATOM 0 HB VAL A 34 4.563 5.722 8.938 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.029 4.188 10.804 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.508 4.604 9.905 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.180 5.365 11.480 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.170 5.808 10.965 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.245 7.052 11.647 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.295 7.401 10.182 1.00 0.00 H new ATOM 489 N HIS A 35 7.164 7.076 7.418 1.00 0.00 N ATOM 490 CA HIS A 35 8.223 6.611 6.529 1.00 0.00 C ATOM 491 C HIS A 35 9.140 7.763 6.129 1.00 0.00 C ATOM 492 O HIS A 35 9.937 7.642 5.197 1.00 0.00 O ATOM 493 CB HIS A 35 7.623 5.964 5.281 1.00 0.00 C ATOM 494 CG HIS A 35 6.779 4.762 5.576 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.274 3.624 6.176 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.465 4.527 5.352 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.301 2.739 6.307 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.193 3.263 5.814 1.00 0.00 N ATOM 0 H HIS A 35 6.487 7.698 6.977 1.00 0.00 H new ATOM 0 HA HIS A 35 8.814 5.868 7.065 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.018 6.702 4.754 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.430 5.675 4.608 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.240 3.486 6.473 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.761 5.207 4.895 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.396 1.755 6.743 1.00 0.00 H new