USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 191 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 24 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 15 CYS SG : rot 153:sc= 0.66 USER MOD Set 2.2: A 18 CYS SG : rot -59:sc= -1.14 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.71 K(o=-5.9,f=-7.2) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -1.71 K(o=-5.9,f=-6.9!) USER MOD Single : A 14 LYS NZ :NH3+ 148:sc= -1.61! (180deg=-2.3!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.0533 (180deg=-0.356) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00121 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.138 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 67:sc= 0.125 USER MOD Single : A 30 GLN : amide:sc= -0.636 K(o=-0.64,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -5.074 -3.831 -4.860 1.00 0.00 N ATOM 154 CA PHE A 13 -4.665 -2.460 -4.578 1.00 0.00 C ATOM 155 C PHE A 13 -3.339 -2.136 -5.261 1.00 0.00 C ATOM 156 O PHE A 13 -2.285 -2.632 -4.863 1.00 0.00 O ATOM 157 CB PHE A 13 -4.541 -2.242 -3.069 1.00 0.00 C ATOM 158 CG PHE A 13 -5.752 -2.684 -2.298 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.959 -2.018 -2.437 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.683 -3.765 -1.434 1.00 0.00 C ATOM 161 CE1 PHE A 13 -8.075 -2.422 -1.729 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.796 -4.174 -0.724 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.993 -3.501 -0.871 1.00 0.00 C ATOM 0 HA PHE A 13 -5.430 -1.791 -4.973 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.669 -2.783 -2.702 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.364 -1.184 -2.876 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.029 -1.173 -3.106 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.749 -4.294 -1.314 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.010 -1.895 -1.847 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.730 -5.019 -0.055 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.863 -3.818 -0.316 1.00 0.00 H new ATOM 173 N LYS A 14 -3.400 -1.300 -6.292 1.00 0.00 N ATOM 174 CA LYS A 14 -2.206 -0.909 -7.031 1.00 0.00 C ATOM 175 C LYS A 14 -1.915 0.578 -6.847 1.00 0.00 C ATOM 176 O LYS A 14 -2.828 1.404 -6.851 1.00 0.00 O ATOM 177 CB LYS A 14 -2.375 -1.225 -8.519 1.00 0.00 C ATOM 178 CG LYS A 14 -1.072 -1.196 -9.299 1.00 0.00 C ATOM 179 CD LYS A 14 -1.285 -1.575 -10.755 1.00 0.00 C ATOM 180 CE LYS A 14 -1.776 -0.390 -11.573 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.647 0.389 -12.153 1.00 0.00 N ATOM 0 H LYS A 14 -4.264 -0.880 -6.635 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.364 -1.478 -6.638 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.829 -2.210 -8.623 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.068 -0.507 -8.958 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.635 -0.199 -9.242 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.359 -1.883 -8.844 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.351 -1.947 -11.176 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.009 -2.387 -10.819 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.422 -0.745 -12.376 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.381 0.261 -10.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.938 0.795 -13.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.383 1.155 -11.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.169 -0.239 -12.298 1.00 0.00 H new ATOM 195 N CYS A 15 -0.639 0.911 -6.687 1.00 0.00 N ATOM 196 CA CYS A 15 -0.227 2.297 -6.502 1.00 0.00 C ATOM 197 C CYS A 15 -0.378 3.086 -7.799 1.00 0.00 C ATOM 198 O CYS A 15 -0.737 2.532 -8.837 1.00 0.00 O ATOM 199 CB CYS A 15 1.223 2.360 -6.019 1.00 0.00 C ATOM 200 SG CYS A 15 1.609 3.830 -5.015 1.00 0.00 S ATOM 0 H CYS A 15 0.128 0.239 -6.682 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.873 2.745 -5.747 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.439 1.466 -5.433 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.884 2.341 -6.885 1.00 0.00 H new ATOM 0 HG CYS A 15 2.585 3.556 -4.201 1.00 0.00 H new ATOM 205 N ASN A 16 -0.100 4.384 -7.731 1.00 0.00 N ATOM 206 CA ASN A 16 -0.205 5.251 -8.900 1.00 0.00 C ATOM 207 C ASN A 16 1.177 5.665 -9.396 1.00 0.00 C ATOM 208 O ASN A 16 1.550 5.386 -10.535 1.00 0.00 O ATOM 209 CB ASN A 16 -1.033 6.493 -8.567 1.00 0.00 C ATOM 210 CG ASN A 16 -2.502 6.173 -8.370 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.974 6.036 -7.241 1.00 0.00 O ATOM 212 ND2 ASN A 16 -3.234 6.053 -9.472 1.00 0.00 N ATOM 0 H ASN A 16 0.200 4.859 -6.879 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.703 4.692 -9.692 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.640 6.956 -7.662 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.927 7.223 -9.370 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.229 5.839 -9.403 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.801 6.175 -10.388 1.00 0.00 H new ATOM 219 N LYS A 17 1.934 6.332 -8.531 1.00 0.00 N ATOM 220 CA LYS A 17 3.276 6.784 -8.879 1.00 0.00 C ATOM 221 C LYS A 17 4.135 5.620 -9.361 1.00 0.00 C ATOM 222 O LYS A 17 4.529 5.566 -10.527 1.00 0.00 O ATOM 223 CB LYS A 17 3.939 7.455 -7.673 1.00 0.00 C ATOM 224 CG LYS A 17 3.690 8.951 -7.597 1.00 0.00 C ATOM 225 CD LYS A 17 4.855 9.677 -6.944 1.00 0.00 C ATOM 226 CE LYS A 17 6.063 9.735 -7.866 1.00 0.00 C ATOM 227 NZ LYS A 17 7.239 10.360 -7.201 1.00 0.00 N ATOM 0 H LYS A 17 1.641 6.571 -7.584 1.00 0.00 H new ATOM 0 HA LYS A 17 3.189 7.508 -9.689 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.571 6.987 -6.760 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.013 7.275 -7.713 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.530 9.346 -8.600 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.778 9.141 -7.031 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.551 10.689 -6.677 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.127 9.171 -6.018 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.322 8.727 -8.189 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.809 10.301 -8.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.041 10.381 -7.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.001 11.331 -6.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.498 9.805 -6.360 1.00 0.00 H new ATOM 241 N CYS A 18 4.420 4.687 -8.459 1.00 0.00 N ATOM 242 CA CYS A 18 5.231 3.522 -8.792 1.00 0.00 C ATOM 243 C CYS A 18 4.417 2.502 -9.583 1.00 0.00 C ATOM 244 O CYS A 18 4.937 1.844 -10.484 1.00 0.00 O ATOM 245 CB CYS A 18 5.780 2.876 -7.519 1.00 0.00 C ATOM 246 SG CYS A 18 4.496 2.232 -6.398 1.00 0.00 S ATOM 0 H CYS A 18 4.101 4.715 -7.491 1.00 0.00 H new ATOM 0 HA CYS A 18 6.064 3.855 -9.411 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.447 2.060 -7.797 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.381 3.610 -6.982 1.00 0.00 H new ATOM 0 HG CYS A 18 3.700 3.199 -6.049 1.00 0.00 H new ATOM 251 N GLU A 19 3.139 2.377 -9.240 1.00 0.00 N ATOM 252 CA GLU A 19 2.255 1.437 -9.918 1.00 0.00 C ATOM 253 C GLU A 19 2.599 -0.001 -9.543 1.00 0.00 C ATOM 254 O GLU A 19 2.652 -0.884 -10.400 1.00 0.00 O ATOM 255 CB GLU A 19 2.350 1.617 -11.435 1.00 0.00 C ATOM 256 CG GLU A 19 2.294 3.068 -11.881 1.00 0.00 C ATOM 257 CD GLU A 19 2.489 3.227 -13.376 1.00 0.00 C ATOM 258 OE1 GLU A 19 1.536 2.946 -14.133 1.00 0.00 O ATOM 259 OE2 GLU A 19 3.596 3.632 -13.789 1.00 0.00 O ATOM 0 H GLU A 19 2.693 2.915 -8.497 1.00 0.00 H new ATOM 0 HA GLU A 19 1.234 1.643 -9.598 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.281 1.173 -11.787 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.536 1.068 -11.909 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.332 3.495 -11.597 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.062 3.635 -11.356 1.00 0.00 H new ATOM 266 N LYS A 20 2.833 -0.230 -8.255 1.00 0.00 N ATOM 267 CA LYS A 20 3.172 -1.561 -7.763 1.00 0.00 C ATOM 268 C LYS A 20 1.963 -2.223 -7.110 1.00 0.00 C ATOM 269 O LYS A 20 1.218 -1.584 -6.366 1.00 0.00 O ATOM 270 CB LYS A 20 4.326 -1.478 -6.761 1.00 0.00 C ATOM 271 CG LYS A 20 5.698 -1.477 -7.412 1.00 0.00 C ATOM 272 CD LYS A 20 6.772 -1.958 -6.451 1.00 0.00 C ATOM 273 CE LYS A 20 8.165 -1.613 -6.954 1.00 0.00 C ATOM 274 NZ LYS A 20 8.412 -0.145 -6.940 1.00 0.00 N ATOM 0 H LYS A 20 2.794 0.489 -7.533 1.00 0.00 H new ATOM 0 HA LYS A 20 3.481 -2.168 -8.614 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.215 -0.572 -6.166 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.260 -2.321 -6.073 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.684 -2.118 -8.293 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.939 -0.470 -7.754 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.615 -1.505 -5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.688 -3.037 -6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.909 -2.112 -6.333 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.289 -1.992 -7.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.436 0.035 -6.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.971 0.289 -7.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.001 0.268 -6.078 1.00 0.00 H new ATOM 288 N THR A 21 1.775 -3.509 -7.390 1.00 0.00 N ATOM 289 CA THR A 21 0.658 -4.258 -6.829 1.00 0.00 C ATOM 290 C THR A 21 0.992 -4.786 -5.439 1.00 0.00 C ATOM 291 O THR A 21 2.124 -5.191 -5.174 1.00 0.00 O ATOM 292 CB THR A 21 0.264 -5.441 -7.734 1.00 0.00 C ATOM 293 OG1 THR A 21 1.419 -6.228 -8.042 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.377 -4.947 -9.022 1.00 0.00 C ATOM 0 H THR A 21 2.382 -4.053 -8.002 1.00 0.00 H new ATOM 0 HA THR A 21 -0.182 -3.567 -6.760 1.00 0.00 H new ATOM 0 HB THR A 21 -0.461 -6.054 -7.198 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.160 -6.979 -8.616 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.647 -5.800 -9.645 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.273 -4.373 -8.786 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.328 -4.314 -9.560 1.00 0.00 H new ATOM 302 N PHE A 22 0.000 -4.779 -4.554 1.00 0.00 N ATOM 303 CA PHE A 22 0.190 -5.257 -3.190 1.00 0.00 C ATOM 304 C PHE A 22 -0.845 -6.322 -2.838 1.00 0.00 C ATOM 305 O PHE A 22 -1.812 -6.530 -3.572 1.00 0.00 O ATOM 306 CB PHE A 22 0.097 -4.093 -2.201 1.00 0.00 C ATOM 307 CG PHE A 22 1.200 -3.086 -2.357 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.163 -2.150 -3.378 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.275 -3.074 -1.481 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.177 -1.222 -3.523 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.292 -2.149 -1.622 1.00 0.00 C ATOM 312 CZ PHE A 22 3.242 -1.221 -2.644 1.00 0.00 C ATOM 0 H PHE A 22 -0.943 -4.448 -4.757 1.00 0.00 H new ATOM 0 HA PHE A 22 1.182 -5.703 -3.123 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.863 -3.592 -2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.116 -4.487 -1.185 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.332 -2.146 -4.068 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.318 -3.796 -0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.136 -0.498 -4.323 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.125 -2.152 -0.934 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.035 -0.496 -2.755 1.00 0.00 H new ATOM 322 N SER A 23 -0.635 -6.993 -1.710 1.00 0.00 N ATOM 323 CA SER A 23 -1.547 -8.039 -1.262 1.00 0.00 C ATOM 324 C SER A 23 -2.577 -7.480 -0.286 1.00 0.00 C ATOM 325 O SER A 23 -3.777 -7.722 -0.426 1.00 0.00 O ATOM 326 CB SER A 23 -0.766 -9.177 -0.602 1.00 0.00 C ATOM 327 OG SER A 23 0.276 -9.637 -1.445 1.00 0.00 O ATOM 0 H SER A 23 0.158 -6.831 -1.090 1.00 0.00 H new ATOM 0 HA SER A 23 -2.073 -8.427 -2.134 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.348 -8.834 0.344 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.442 -10.000 -0.372 1.00 0.00 H new ATOM 0 HG SER A 23 0.761 -10.363 -0.999 1.00 0.00 H new ATOM 333 N CYS A 24 -2.101 -6.732 0.703 1.00 0.00 N ATOM 334 CA CYS A 24 -2.979 -6.139 1.705 1.00 0.00 C ATOM 335 C CYS A 24 -2.979 -4.617 1.596 1.00 0.00 C ATOM 336 O CYS A 24 -2.127 -4.033 0.925 1.00 0.00 O ATOM 337 CB CYS A 24 -2.545 -6.561 3.109 1.00 0.00 C ATOM 338 SG CYS A 24 -3.275 -8.118 3.669 1.00 0.00 S ATOM 0 H CYS A 24 -1.111 -6.522 0.832 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.992 -6.499 1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.459 -6.653 3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.812 -5.773 3.813 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.847 -8.392 4.865 1.00 0.00 H new ATOM 344 N SER A 25 -3.939 -3.981 2.258 1.00 0.00 N ATOM 345 CA SER A 25 -4.053 -2.528 2.231 1.00 0.00 C ATOM 346 C SER A 25 -3.057 -1.887 3.193 1.00 0.00 C ATOM 347 O SER A 25 -2.328 -0.964 2.827 1.00 0.00 O ATOM 348 CB SER A 25 -5.476 -2.099 2.593 1.00 0.00 C ATOM 349 OG SER A 25 -5.786 -2.440 3.934 1.00 0.00 O ATOM 0 H SER A 25 -4.650 -4.449 2.820 1.00 0.00 H new ATOM 0 HA SER A 25 -3.825 -2.190 1.220 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.581 -1.023 2.454 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.186 -2.578 1.919 1.00 0.00 H new ATOM 0 HG SER A 25 -6.700 -2.154 4.141 1.00 0.00 H new ATOM 355 N LYS A 26 -3.031 -2.383 4.425 1.00 0.00 N ATOM 356 CA LYS A 26 -2.124 -1.862 5.441 1.00 0.00 C ATOM 357 C LYS A 26 -0.698 -1.779 4.907 1.00 0.00 C ATOM 358 O LYS A 26 0.091 -0.940 5.343 1.00 0.00 O ATOM 359 CB LYS A 26 -2.162 -2.746 6.690 1.00 0.00 C ATOM 360 CG LYS A 26 -1.791 -4.194 6.421 1.00 0.00 C ATOM 361 CD LYS A 26 -1.328 -4.895 7.687 1.00 0.00 C ATOM 362 CE LYS A 26 -0.951 -6.344 7.415 1.00 0.00 C ATOM 363 NZ LYS A 26 -2.119 -7.257 7.557 1.00 0.00 N ATOM 0 H LYS A 26 -3.628 -3.146 4.744 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.453 -0.857 5.705 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.480 -2.337 7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.163 -2.710 7.120 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.651 -4.720 6.006 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.001 -4.235 5.671 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.471 -4.367 8.104 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.120 -4.858 8.435 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.543 -6.430 6.408 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.165 -6.650 8.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.821 -8.234 7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.493 -7.194 8.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.860 -6.981 6.881 1.00 0.00 H new ATOM 377 N TYR A 27 -0.374 -2.653 3.960 1.00 0.00 N ATOM 378 CA TYR A 27 0.957 -2.679 3.367 1.00 0.00 C ATOM 379 C TYR A 27 1.121 -1.558 2.345 1.00 0.00 C ATOM 380 O TYR A 27 2.186 -0.949 2.238 1.00 0.00 O ATOM 381 CB TYR A 27 1.216 -4.032 2.703 1.00 0.00 C ATOM 382 CG TYR A 27 1.839 -5.052 3.629 1.00 0.00 C ATOM 383 CD1 TYR A 27 3.219 -5.145 3.764 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.048 -5.923 4.368 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.792 -6.076 4.609 1.00 0.00 C ATOM 386 CE2 TYR A 27 1.613 -6.856 5.216 1.00 0.00 C ATOM 387 CZ TYR A 27 2.985 -6.929 5.333 1.00 0.00 C ATOM 388 OH TYR A 27 3.551 -7.858 6.175 1.00 0.00 O ATOM 0 H TYR A 27 -1.016 -3.353 3.587 1.00 0.00 H new ATOM 0 HA TYR A 27 1.685 -2.528 4.164 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.274 -4.427 2.323 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.871 -3.886 1.844 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.854 -4.479 3.199 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.027 -5.870 4.278 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.866 -6.136 4.702 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.983 -7.525 5.784 1.00 0.00 H new ATOM 0 HH TYR A 27 2.844 -8.379 6.610 1.00 0.00 H new ATOM 398 N LEU A 28 0.057 -1.291 1.595 1.00 0.00 N ATOM 399 CA LEU A 28 0.080 -0.242 0.581 1.00 0.00 C ATOM 400 C LEU A 28 0.026 1.139 1.224 1.00 0.00 C ATOM 401 O LEU A 28 0.685 2.075 0.769 1.00 0.00 O ATOM 402 CB LEU A 28 -1.094 -0.414 -0.384 1.00 0.00 C ATOM 403 CG LEU A 28 -1.327 0.733 -1.369 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.184 0.819 -2.368 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.656 0.556 -2.089 1.00 0.00 C ATOM 0 H LEU A 28 -0.832 -1.786 1.670 1.00 0.00 H new ATOM 0 HA LEU A 28 1.015 -0.327 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.939 -1.330 -0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.003 -0.553 0.202 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.362 1.667 -0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.367 1.641 -3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.751 0.994 -1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.116 -0.116 -2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.805 1.381 -2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.650 -0.386 -2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.466 0.546 -1.360 1.00 0.00 H new ATOM 417 N THR A 29 -0.762 1.261 2.288 1.00 0.00 N ATOM 418 CA THR A 29 -0.902 2.528 2.995 1.00 0.00 C ATOM 419 C THR A 29 0.457 3.075 3.415 1.00 0.00 C ATOM 420 O THR A 29 0.860 4.157 2.987 1.00 0.00 O ATOM 421 CB THR A 29 -1.791 2.379 4.244 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.096 1.927 3.866 1.00 0.00 O ATOM 423 CG2 THR A 29 -1.903 3.701 4.989 1.00 0.00 C ATOM 0 H THR A 29 -1.313 0.497 2.679 1.00 0.00 H new ATOM 0 HA THR A 29 -1.374 3.226 2.304 1.00 0.00 H new ATOM 0 HB THR A 29 -1.330 1.645 4.905 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.038 1.010 3.524 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.535 3.571 5.867 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.911 4.028 5.301 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.343 4.452 4.333 1.00 0.00 H new ATOM 431 N GLN A 30 1.160 2.322 4.255 1.00 0.00 N ATOM 432 CA GLN A 30 2.475 2.733 4.732 1.00 0.00 C ATOM 433 C GLN A 30 3.422 2.990 3.564 1.00 0.00 C ATOM 434 O GLN A 30 4.182 3.959 3.569 1.00 0.00 O ATOM 435 CB GLN A 30 3.063 1.665 5.655 1.00 0.00 C ATOM 436 CG GLN A 30 4.289 2.132 6.423 1.00 0.00 C ATOM 437 CD GLN A 30 3.957 3.174 7.474 1.00 0.00 C ATOM 438 OE1 GLN A 30 2.820 3.636 7.569 1.00 0.00 O ATOM 439 NE2 GLN A 30 4.951 3.549 8.270 1.00 0.00 N ATOM 0 H GLN A 30 0.841 1.424 4.619 1.00 0.00 H new ATOM 0 HA GLN A 30 2.357 3.661 5.291 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.298 1.349 6.365 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.328 0.790 5.062 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.761 1.275 6.903 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.016 2.545 5.724 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.878 3.140 8.156 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.788 4.247 8.996 1.00 0.00 H new ATOM 448 N HIS A 31 3.372 2.116 2.565 1.00 0.00 N ATOM 449 CA HIS A 31 4.226 2.248 1.389 1.00 0.00 C ATOM 450 C HIS A 31 4.004 3.594 0.706 1.00 0.00 C ATOM 451 O HIS A 31 4.951 4.342 0.466 1.00 0.00 O ATOM 452 CB HIS A 31 3.953 1.111 0.404 1.00 0.00 C ATOM 453 CG HIS A 31 4.255 1.467 -1.019 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.410 1.075 -1.664 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.545 2.181 -1.923 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.397 1.535 -2.903 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.276 2.208 -3.086 1.00 0.00 N ATOM 0 H HIS A 31 2.749 1.308 2.545 1.00 0.00 H new ATOM 0 HA HIS A 31 5.264 2.193 1.716 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.550 0.244 0.688 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.906 0.817 0.482 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.157 0.518 -1.250 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.583 2.644 -1.761 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.172 1.386 -3.640 1.00 0.00 H new ATOM 465 N GLU A 32 2.747 3.894 0.394 1.00 0.00 N ATOM 466 CA GLU A 32 2.402 5.149 -0.264 1.00 0.00 C ATOM 467 C GLU A 32 3.245 6.298 0.281 1.00 0.00 C ATOM 468 O GLU A 32 3.527 7.265 -0.426 1.00 0.00 O ATOM 469 CB GLU A 32 0.916 5.458 -0.075 1.00 0.00 C ATOM 470 CG GLU A 32 0.004 4.626 -0.960 1.00 0.00 C ATOM 471 CD GLU A 32 -1.304 5.327 -1.273 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.329 6.575 -1.252 1.00 0.00 O ATOM 473 OE2 GLU A 32 -2.303 4.626 -1.540 1.00 0.00 O ATOM 0 H GLU A 32 1.951 3.286 0.586 1.00 0.00 H new ATOM 0 HA GLU A 32 2.610 5.041 -1.328 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.648 5.290 0.968 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.744 6.514 -0.282 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.520 4.395 -1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.206 3.676 -0.468 1.00 0.00 H new ATOM 480 N ARG A 33 3.644 6.184 1.544 1.00 0.00 N ATOM 481 CA ARG A 33 4.453 7.214 2.185 1.00 0.00 C ATOM 482 C ARG A 33 5.731 7.474 1.392 1.00 0.00 C ATOM 483 O ARG A 33 6.087 8.623 1.131 1.00 0.00 O ATOM 484 CB ARG A 33 4.804 6.800 3.616 1.00 0.00 C ATOM 485 CG ARG A 33 3.593 6.671 4.526 1.00 0.00 C ATOM 486 CD ARG A 33 3.989 6.197 5.916 1.00 0.00 C ATOM 487 NE ARG A 33 4.587 7.268 6.710 1.00 0.00 N ATOM 488 CZ ARG A 33 5.877 7.582 6.667 1.00 0.00 C ATOM 489 NH1 ARG A 33 6.700 6.911 5.874 1.00 0.00 N ATOM 490 NH2 ARG A 33 6.345 8.570 7.419 1.00 0.00 N ATOM 0 H ARG A 33 3.420 5.389 2.143 1.00 0.00 H new ATOM 0 HA ARG A 33 3.869 8.134 2.213 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.332 5.847 3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.490 7.533 4.040 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.087 7.634 4.599 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.882 5.969 4.090 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.110 5.811 6.432 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.696 5.372 5.830 1.00 0.00 H new ATOM 0 HE ARG A 33 3.981 7.804 7.331 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.343 6.151 5.295 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.690 7.154 5.843 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.714 9.089 8.030 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.336 8.811 7.386 1.00 0.00 H new ATOM 504 N ILE A 34 6.415 6.400 1.013 1.00 0.00 N ATOM 505 CA ILE A 34 7.651 6.512 0.250 1.00 0.00 C ATOM 506 C ILE A 34 7.598 7.694 -0.711 1.00 0.00 C ATOM 507 O ILE A 34 8.617 8.327 -0.991 1.00 0.00 O ATOM 508 CB ILE A 34 7.939 5.227 -0.549 1.00 0.00 C ATOM 509 CG1 ILE A 34 6.993 5.124 -1.747 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.803 4.005 0.347 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.359 4.017 -2.711 1.00 0.00 C ATOM 0 H ILE A 34 6.134 5.442 1.222 1.00 0.00 H new ATOM 0 HA ILE A 34 8.453 6.668 0.971 1.00 0.00 H new ATOM 0 HB ILE A 34 8.963 5.269 -0.921 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.978 4.959 -1.385 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.991 6.074 -2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.009 3.105 -0.232 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.513 4.077 1.171 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.789 3.956 0.744 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.646 4.002 -3.536 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.362 4.191 -3.101 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.333 3.059 -2.192 1.00 0.00 H new ATOM 523 N HIS A 35 6.403 7.989 -1.214 1.00 0.00 N ATOM 524 CA HIS A 35 6.216 9.097 -2.143 1.00 0.00 C ATOM 525 C HIS A 35 5.947 10.397 -1.391 1.00 0.00 C ATOM 526 O HIS A 35 4.817 10.886 -1.358 1.00 0.00 O ATOM 527 CB HIS A 35 5.061 8.799 -3.099 1.00 0.00 C ATOM 528 CG HIS A 35 5.174 7.470 -3.780 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.226 7.134 -4.606 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.361 6.389 -3.752 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.054 5.905 -5.058 1.00 0.00 C ATOM 532 NE2 HIS A 35 4.929 5.430 -4.554 1.00 0.00 N ATOM 0 H HIS A 35 5.550 7.476 -0.993 1.00 0.00 H new ATOM 0 HA HIS A 35 7.134 9.214 -2.719 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.123 8.835 -2.545 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.015 9.583 -3.855 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.437 6.297 -3.201 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.720 5.378 -5.726 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.545 4.502 -4.732 1.00 0.00 H new