USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=12 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 15 CYS SG : rot -156:sc= 0.188 USER MOD Set 1.2: A 18 CYS SG : rot -133:sc= -0.0559 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.37 K(o=-2.5,f=-4.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.29 X(o=-2.5,f=-2.4) USER MOD Single : A 14 LYS NZ :NH3+ -141:sc= -0.0116 (180deg=-0.645) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 30:sc= -0.264 USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= -0.0478 (180deg=-0.353) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 74:sc= 0.904 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.744 -3.785 -4.989 1.00 0.00 N ATOM 154 CA PHE A 13 -4.466 -2.365 -4.805 1.00 0.00 C ATOM 155 C PHE A 13 -3.134 -1.984 -5.443 1.00 0.00 C ATOM 156 O PHE A 13 -2.067 -2.301 -4.918 1.00 0.00 O ATOM 157 CB PHE A 13 -4.449 -2.016 -3.315 1.00 0.00 C ATOM 158 CG PHE A 13 -5.652 -2.517 -2.568 1.00 0.00 C ATOM 159 CD1 PHE A 13 -5.673 -3.799 -2.042 1.00 0.00 C ATOM 160 CD2 PHE A 13 -6.762 -1.707 -2.392 1.00 0.00 C ATOM 161 CE1 PHE A 13 -6.779 -4.262 -1.355 1.00 0.00 C ATOM 162 CE2 PHE A 13 -7.871 -2.165 -1.706 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.879 -3.444 -1.186 1.00 0.00 C ATOM 0 HA PHE A 13 -5.258 -1.799 -5.295 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.550 -2.434 -2.862 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.387 -0.933 -3.204 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.816 -4.443 -2.170 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.761 -0.705 -2.796 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.783 -5.263 -0.950 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.730 -1.523 -1.577 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.744 -3.804 -0.648 1.00 0.00 H new ATOM 173 N LYS A 14 -3.204 -1.301 -6.581 1.00 0.00 N ATOM 174 CA LYS A 14 -2.005 -0.875 -7.293 1.00 0.00 C ATOM 175 C LYS A 14 -1.724 0.604 -7.048 1.00 0.00 C ATOM 176 O LYS A 14 -2.565 1.460 -7.323 1.00 0.00 O ATOM 177 CB LYS A 14 -2.158 -1.135 -8.793 1.00 0.00 C ATOM 178 CG LYS A 14 -0.841 -1.393 -9.504 1.00 0.00 C ATOM 179 CD LYS A 14 -1.042 -2.203 -10.774 1.00 0.00 C ATOM 180 CE LYS A 14 -1.534 -1.330 -11.919 1.00 0.00 C ATOM 181 NZ LYS A 14 -3.015 -1.171 -11.898 1.00 0.00 N ATOM 0 H LYS A 14 -4.079 -1.031 -7.030 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.163 -1.454 -6.915 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.814 -1.993 -8.939 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.648 -0.277 -9.254 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.366 -0.443 -9.749 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.164 -1.925 -8.836 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.103 -2.679 -11.056 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.761 -3.001 -10.588 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.062 -0.349 -11.857 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.229 -1.770 -12.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.381 -1.196 -12.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.440 -1.945 -11.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.260 -0.260 -11.459 1.00 0.00 H new ATOM 195 N CYS A 15 -0.535 0.898 -6.531 1.00 0.00 N ATOM 196 CA CYS A 15 -0.142 2.273 -6.251 1.00 0.00 C ATOM 197 C CYS A 15 -0.348 3.159 -7.476 1.00 0.00 C ATOM 198 O CYS A 15 -0.749 2.684 -8.538 1.00 0.00 O ATOM 199 CB CYS A 15 1.322 2.328 -5.809 1.00 0.00 C ATOM 200 SG CYS A 15 1.717 3.730 -4.715 1.00 0.00 S ATOM 0 H CYS A 15 0.173 0.201 -6.298 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.773 2.647 -5.444 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.570 1.399 -5.295 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.956 2.382 -6.694 1.00 0.00 H new ATOM 0 HG CYS A 15 2.987 3.998 -4.794 1.00 0.00 H new ATOM 205 N ASN A 16 -0.072 4.450 -7.320 1.00 0.00 N ATOM 206 CA ASN A 16 -0.227 5.402 -8.413 1.00 0.00 C ATOM 207 C ASN A 16 1.133 5.868 -8.926 1.00 0.00 C ATOM 208 O ASN A 16 1.431 5.759 -10.115 1.00 0.00 O ATOM 209 CB ASN A 16 -1.051 6.607 -7.954 1.00 0.00 C ATOM 210 CG ASN A 16 -2.543 6.339 -8.006 1.00 0.00 C ATOM 211 OD1 ASN A 16 -3.068 5.534 -7.236 1.00 0.00 O ATOM 212 ND2 ASN A 16 -3.234 7.015 -8.916 1.00 0.00 N ATOM 0 H ASN A 16 0.260 4.860 -6.447 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.750 4.900 -9.227 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.767 6.871 -6.935 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.816 7.465 -8.583 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.241 6.877 -8.998 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.758 7.672 -9.534 1.00 0.00 H new ATOM 219 N LYS A 17 1.954 6.388 -8.020 1.00 0.00 N ATOM 220 CA LYS A 17 3.283 6.869 -8.378 1.00 0.00 C ATOM 221 C LYS A 17 4.111 5.758 -9.015 1.00 0.00 C ATOM 222 O LYS A 17 4.473 5.835 -10.189 1.00 0.00 O ATOM 223 CB LYS A 17 4.003 7.411 -7.141 1.00 0.00 C ATOM 224 CG LYS A 17 3.271 8.556 -6.464 1.00 0.00 C ATOM 225 CD LYS A 17 3.648 9.896 -7.072 1.00 0.00 C ATOM 226 CE LYS A 17 2.512 10.901 -6.958 1.00 0.00 C ATOM 227 NZ LYS A 17 2.620 11.980 -7.979 1.00 0.00 N ATOM 0 H LYS A 17 1.722 6.487 -7.032 1.00 0.00 H new ATOM 0 HA LYS A 17 3.167 7.673 -9.104 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.135 6.601 -6.424 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.999 7.747 -7.429 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.195 8.405 -6.553 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.505 8.560 -5.399 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.533 10.288 -6.571 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.910 9.760 -8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.559 10.386 -7.074 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.517 11.343 -5.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.827 12.644 -7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.518 12.489 -7.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.590 11.562 -8.931 1.00 0.00 H new ATOM 241 N CYS A 18 4.406 4.724 -8.234 1.00 0.00 N ATOM 242 CA CYS A 18 5.190 3.596 -8.721 1.00 0.00 C ATOM 243 C CYS A 18 4.311 2.616 -9.492 1.00 0.00 C ATOM 244 O CYS A 18 4.757 1.992 -10.455 1.00 0.00 O ATOM 245 CB CYS A 18 5.870 2.878 -7.554 1.00 0.00 C ATOM 246 SG CYS A 18 4.712 2.177 -6.335 1.00 0.00 S ATOM 0 H CYS A 18 4.113 4.644 -7.260 1.00 0.00 H new ATOM 0 HA CYS A 18 5.954 3.981 -9.396 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.494 2.076 -7.949 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.534 3.579 -7.047 1.00 0.00 H new ATOM 0 HG CYS A 18 5.105 2.487 -5.135 1.00 0.00 H new ATOM 251 N GLU A 19 3.060 2.486 -9.062 1.00 0.00 N ATOM 252 CA GLU A 19 2.119 1.582 -9.712 1.00 0.00 C ATOM 253 C GLU A 19 2.481 0.126 -9.432 1.00 0.00 C ATOM 254 O GLU A 19 2.479 -0.712 -10.334 1.00 0.00 O ATOM 255 CB GLU A 19 2.096 1.831 -11.222 1.00 0.00 C ATOM 256 CG GLU A 19 1.998 3.301 -11.594 1.00 0.00 C ATOM 257 CD GLU A 19 0.568 3.804 -11.611 1.00 0.00 C ATOM 258 OE1 GLU A 19 -0.300 3.147 -11.000 1.00 0.00 O ATOM 259 OE2 GLU A 19 0.317 4.856 -12.237 1.00 0.00 O ATOM 0 H GLU A 19 2.675 2.995 -8.266 1.00 0.00 H new ATOM 0 HA GLU A 19 1.127 1.778 -9.304 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.000 1.412 -11.665 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.251 1.297 -11.657 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.578 3.891 -10.885 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.445 3.454 -12.576 1.00 0.00 H new ATOM 266 N LYS A 20 2.794 -0.168 -8.174 1.00 0.00 N ATOM 267 CA LYS A 20 3.159 -1.521 -7.772 1.00 0.00 C ATOM 268 C LYS A 20 1.959 -2.255 -7.182 1.00 0.00 C ATOM 269 O LYS A 20 1.222 -1.705 -6.363 1.00 0.00 O ATOM 270 CB LYS A 20 4.299 -1.482 -6.752 1.00 0.00 C ATOM 271 CG LYS A 20 5.645 -1.127 -7.358 1.00 0.00 C ATOM 272 CD LYS A 20 6.712 -0.963 -6.289 1.00 0.00 C ATOM 273 CE LYS A 20 8.083 -0.719 -6.902 1.00 0.00 C ATOM 274 NZ LYS A 20 8.991 -0.004 -5.962 1.00 0.00 N ATOM 0 H LYS A 20 2.802 0.514 -7.415 1.00 0.00 H new ATOM 0 HA LYS A 20 3.492 -2.060 -8.659 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.056 -0.756 -5.976 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.374 -2.455 -6.266 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.947 -1.906 -8.058 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.556 -0.203 -7.929 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.450 -0.130 -5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.745 -1.857 -5.666 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.530 -1.672 -7.184 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.974 -0.135 -7.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.915 0.143 -6.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.577 0.917 -5.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.116 -0.572 -5.100 1.00 0.00 H new ATOM 288 N THR A 21 1.769 -3.502 -7.602 1.00 0.00 N ATOM 289 CA THR A 21 0.659 -4.312 -7.115 1.00 0.00 C ATOM 290 C THR A 21 0.949 -4.861 -5.723 1.00 0.00 C ATOM 291 O THR A 21 2.044 -5.357 -5.455 1.00 0.00 O ATOM 292 CB THR A 21 0.360 -5.486 -8.066 1.00 0.00 C ATOM 293 OG1 THR A 21 1.517 -6.321 -8.191 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.057 -4.979 -9.438 1.00 0.00 C ATOM 0 H THR A 21 2.370 -3.973 -8.279 1.00 0.00 H new ATOM 0 HA THR A 21 -0.213 -3.659 -7.071 1.00 0.00 H new ATOM 0 HB THR A 21 -0.462 -6.065 -7.646 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.319 -7.066 -8.796 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.263 -5.826 -10.092 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.954 -4.368 -9.343 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.747 -4.379 -9.864 1.00 0.00 H new ATOM 302 N PHE A 22 -0.039 -4.770 -4.838 1.00 0.00 N ATOM 303 CA PHE A 22 0.110 -5.258 -3.472 1.00 0.00 C ATOM 304 C PHE A 22 -0.903 -6.360 -3.174 1.00 0.00 C ATOM 305 O PHE A 22 -1.759 -6.671 -4.003 1.00 0.00 O ATOM 306 CB PHE A 22 -0.060 -4.110 -2.476 1.00 0.00 C ATOM 307 CG PHE A 22 1.033 -3.083 -2.552 1.00 0.00 C ATOM 308 CD1 PHE A 22 0.933 -2.007 -3.420 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.162 -3.193 -1.756 1.00 0.00 C ATOM 310 CE1 PHE A 22 1.938 -1.062 -3.492 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.170 -2.251 -1.823 1.00 0.00 C ATOM 312 CZ PHE A 22 3.058 -1.183 -2.692 1.00 0.00 C ATOM 0 H PHE A 22 -0.951 -4.363 -5.043 1.00 0.00 H new ATOM 0 HA PHE A 22 1.113 -5.673 -3.369 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.018 -3.623 -2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.094 -4.518 -1.466 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.060 -1.906 -4.047 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.255 -4.026 -1.075 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.848 -0.229 -4.173 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.044 -2.349 -1.197 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.844 -0.444 -2.746 1.00 0.00 H new ATOM 322 N SER A 23 -0.799 -6.946 -1.986 1.00 0.00 N ATOM 323 CA SER A 23 -1.703 -8.016 -1.579 1.00 0.00 C ATOM 324 C SER A 23 -2.754 -7.497 -0.603 1.00 0.00 C ATOM 325 O SER A 23 -3.874 -8.005 -0.552 1.00 0.00 O ATOM 326 CB SER A 23 -0.916 -9.161 -0.938 1.00 0.00 C ATOM 327 OG SER A 23 -0.054 -8.681 0.079 1.00 0.00 O ATOM 0 H SER A 23 -0.098 -6.698 -1.288 1.00 0.00 H new ATOM 0 HA SER A 23 -2.211 -8.387 -2.469 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.608 -9.891 -0.518 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.332 -9.677 -1.700 1.00 0.00 H new ATOM 0 HG SER A 23 0.436 -9.432 0.474 1.00 0.00 H new ATOM 333 N CYS A 24 -2.384 -6.482 0.171 1.00 0.00 N ATOM 334 CA CYS A 24 -3.293 -5.894 1.147 1.00 0.00 C ATOM 335 C CYS A 24 -3.321 -4.374 1.018 1.00 0.00 C ATOM 336 O CYS A 24 -2.572 -3.794 0.231 1.00 0.00 O ATOM 337 CB CYS A 24 -2.878 -6.289 2.565 1.00 0.00 C ATOM 338 SG CYS A 24 -3.628 -7.826 3.152 1.00 0.00 S ATOM 0 H CYS A 24 -1.461 -6.050 0.141 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.294 -6.276 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.793 -6.390 2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.145 -5.483 3.248 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.215 -8.077 4.359 1.00 0.00 H new ATOM 344 N SER A 25 -4.192 -3.735 1.793 1.00 0.00 N ATOM 345 CA SER A 25 -4.322 -2.283 1.761 1.00 0.00 C ATOM 346 C SER A 25 -3.362 -1.630 2.751 1.00 0.00 C ATOM 347 O SER A 25 -2.735 -0.614 2.449 1.00 0.00 O ATOM 348 CB SER A 25 -5.760 -1.872 2.080 1.00 0.00 C ATOM 349 OG SER A 25 -6.627 -2.168 0.999 1.00 0.00 O ATOM 0 H SER A 25 -4.818 -4.200 2.451 1.00 0.00 H new ATOM 0 HA SER A 25 -4.069 -1.942 0.757 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.100 -2.392 2.976 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.797 -0.805 2.298 1.00 0.00 H new ATOM 0 HG SER A 25 -6.292 -2.953 0.517 1.00 0.00 H new ATOM 355 N LYS A 26 -3.253 -2.221 3.937 1.00 0.00 N ATOM 356 CA LYS A 26 -2.370 -1.699 4.973 1.00 0.00 C ATOM 357 C LYS A 26 -0.942 -1.566 4.455 1.00 0.00 C ATOM 358 O LYS A 26 -0.251 -0.592 4.754 1.00 0.00 O ATOM 359 CB LYS A 26 -2.396 -2.612 6.201 1.00 0.00 C ATOM 360 CG LYS A 26 -1.794 -3.985 5.951 1.00 0.00 C ATOM 361 CD LYS A 26 -0.303 -4.001 6.241 1.00 0.00 C ATOM 362 CE LYS A 26 -0.025 -4.237 7.718 1.00 0.00 C ATOM 363 NZ LYS A 26 -0.388 -5.619 8.136 1.00 0.00 N ATOM 0 H LYS A 26 -3.765 -3.062 4.204 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.728 -0.709 5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.854 -2.129 7.014 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.427 -2.732 6.533 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.295 -4.723 6.578 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.967 -4.276 4.915 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.175 -4.782 5.650 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.139 -3.053 5.933 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.031 -4.062 7.921 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.588 -3.518 8.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.109 -5.857 9.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.415 -5.677 8.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.112 -6.291 7.392 1.00 0.00 H new ATOM 377 N TYR A 27 -0.506 -2.551 3.677 1.00 0.00 N ATOM 378 CA TYR A 27 0.841 -2.544 3.118 1.00 0.00 C ATOM 379 C TYR A 27 1.023 -1.380 2.149 1.00 0.00 C ATOM 380 O TYR A 27 2.053 -0.704 2.159 1.00 0.00 O ATOM 381 CB TYR A 27 1.126 -3.866 2.403 1.00 0.00 C ATOM 382 CG TYR A 27 1.440 -5.008 3.344 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.317 -4.835 4.408 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.862 -6.258 3.168 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.608 -5.875 5.270 1.00 0.00 C ATOM 386 CE2 TYR A 27 1.146 -7.304 4.025 1.00 0.00 C ATOM 387 CZ TYR A 27 2.019 -7.107 5.074 1.00 0.00 C ATOM 388 OH TYR A 27 2.306 -8.146 5.930 1.00 0.00 O ATOM 0 H TYR A 27 -1.066 -3.364 3.419 1.00 0.00 H new ATOM 0 HA TYR A 27 1.547 -2.423 3.940 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.262 -4.134 1.795 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.965 -3.727 1.721 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.779 -3.871 4.564 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.178 -6.416 2.347 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.292 -5.724 6.092 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.687 -8.270 3.874 1.00 0.00 H new ATOM 0 HH TYR A 27 1.809 -8.944 5.654 1.00 0.00 H new ATOM 398 N LEU A 28 0.016 -1.151 1.314 1.00 0.00 N ATOM 399 CA LEU A 28 0.062 -0.068 0.338 1.00 0.00 C ATOM 400 C LEU A 28 0.011 1.291 1.029 1.00 0.00 C ATOM 401 O LEU A 28 0.841 2.164 0.771 1.00 0.00 O ATOM 402 CB LEU A 28 -1.099 -0.194 -0.650 1.00 0.00 C ATOM 403 CG LEU A 28 -1.233 0.931 -1.676 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.025 0.959 -2.599 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.516 0.771 -2.479 1.00 0.00 C ATOM 0 H LEU A 28 -0.843 -1.701 1.293 1.00 0.00 H new ATOM 0 HA LEU A 28 1.003 -0.143 -0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.992 -1.137 -1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.028 -0.253 -0.083 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.278 1.880 -1.142 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.139 1.766 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.878 1.123 -2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.052 0.008 -3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.595 1.581 -3.204 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.501 -0.185 -3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.373 0.802 -1.806 1.00 0.00 H new ATOM 417 N THR A 29 -0.968 1.463 1.912 1.00 0.00 N ATOM 418 CA THR A 29 -1.127 2.715 2.642 1.00 0.00 C ATOM 419 C THR A 29 0.214 3.226 3.155 1.00 0.00 C ATOM 420 O THR A 29 0.666 4.304 2.769 1.00 0.00 O ATOM 421 CB THR A 29 -2.091 2.552 3.832 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.317 1.956 3.392 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.381 3.897 4.482 1.00 0.00 C ATOM 0 H THR A 29 -1.663 0.751 2.139 1.00 0.00 H new ATOM 0 HA THR A 29 -1.545 3.439 1.942 1.00 0.00 H new ATOM 0 HB THR A 29 -1.616 1.904 4.569 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.170 1.005 3.205 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.064 3.757 5.320 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.450 4.335 4.842 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.837 4.564 3.750 1.00 0.00 H new ATOM 431 N GLN A 30 0.845 2.446 4.027 1.00 0.00 N ATOM 432 CA GLN A 30 2.135 2.822 4.593 1.00 0.00 C ATOM 433 C GLN A 30 3.168 3.046 3.493 1.00 0.00 C ATOM 434 O GLN A 30 3.904 4.033 3.510 1.00 0.00 O ATOM 435 CB GLN A 30 2.627 1.742 5.558 1.00 0.00 C ATOM 436 CG GLN A 30 3.746 2.208 6.474 1.00 0.00 C ATOM 437 CD GLN A 30 4.638 1.070 6.932 1.00 0.00 C ATOM 438 OE1 GLN A 30 4.189 -0.068 7.071 1.00 0.00 O ATOM 439 NE2 GLN A 30 5.909 1.373 7.170 1.00 0.00 N ATOM 0 H GLN A 30 0.484 1.551 4.357 1.00 0.00 H new ATOM 0 HA GLN A 30 2.005 3.756 5.140 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.789 1.401 6.166 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.973 0.883 4.983 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.350 2.951 5.954 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.315 2.700 7.346 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.238 2.330 7.041 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.556 0.649 7.481 1.00 0.00 H new ATOM 448 N HIS A 31 3.217 2.123 2.537 1.00 0.00 N ATOM 449 CA HIS A 31 4.159 2.220 1.429 1.00 0.00 C ATOM 450 C HIS A 31 4.086 3.595 0.772 1.00 0.00 C ATOM 451 O HIS A 31 5.086 4.307 0.690 1.00 0.00 O ATOM 452 CB HIS A 31 3.875 1.132 0.393 1.00 0.00 C ATOM 453 CG HIS A 31 4.354 1.475 -0.984 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.516 0.966 -1.525 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.821 2.280 -1.932 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.677 1.445 -2.745 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.662 2.245 -3.017 1.00 0.00 N ATOM 0 H HIS A 31 2.615 1.300 2.508 1.00 0.00 H new ATOM 0 HA HIS A 31 5.164 2.079 1.827 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.350 0.204 0.713 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.802 0.946 0.359 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.152 0.321 -1.056 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.904 2.845 -1.850 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.499 1.221 -3.408 1.00 0.00 H new ATOM 465 N GLU A 32 2.896 3.961 0.306 1.00 0.00 N ATOM 466 CA GLU A 32 2.695 5.250 -0.345 1.00 0.00 C ATOM 467 C GLU A 32 3.592 6.318 0.274 1.00 0.00 C ATOM 468 O GLU A 32 4.094 7.201 -0.421 1.00 0.00 O ATOM 469 CB GLU A 32 1.229 5.676 -0.239 1.00 0.00 C ATOM 470 CG GLU A 32 0.301 4.898 -1.158 1.00 0.00 C ATOM 471 CD GLU A 32 -0.969 5.660 -1.485 1.00 0.00 C ATOM 472 OE1 GLU A 32 -0.915 6.563 -2.346 1.00 0.00 O ATOM 473 OE2 GLU A 32 -2.017 5.352 -0.879 1.00 0.00 O ATOM 0 H GLU A 32 2.057 3.384 0.367 1.00 0.00 H new ATOM 0 HA GLU A 32 2.960 5.142 -1.397 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.896 5.550 0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.150 6.738 -0.471 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.827 4.661 -2.083 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.041 3.950 -0.687 1.00 0.00 H new ATOM 480 N ARG A 33 3.789 6.230 1.585 1.00 0.00 N ATOM 481 CA ARG A 33 4.623 7.189 2.299 1.00 0.00 C ATOM 482 C ARG A 33 5.956 7.388 1.583 1.00 0.00 C ATOM 483 O ARG A 33 6.374 8.519 1.332 1.00 0.00 O ATOM 484 CB ARG A 33 4.869 6.716 3.733 1.00 0.00 C ATOM 485 CG ARG A 33 3.595 6.550 4.546 1.00 0.00 C ATOM 486 CD ARG A 33 2.936 7.891 4.829 1.00 0.00 C ATOM 487 NE ARG A 33 2.142 8.360 3.696 1.00 0.00 N ATOM 488 CZ ARG A 33 1.252 9.343 3.780 1.00 0.00 C ATOM 489 NH1 ARG A 33 1.045 9.958 4.936 1.00 0.00 N ATOM 490 NH2 ARG A 33 0.568 9.714 2.705 1.00 0.00 N ATOM 0 H ARG A 33 3.382 5.504 2.175 1.00 0.00 H new ATOM 0 HA ARG A 33 4.096 8.143 2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.400 5.764 3.707 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.520 7.431 4.236 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.899 5.908 4.006 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.825 6.051 5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.297 7.803 5.708 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.703 8.629 5.065 1.00 0.00 H new ATOM 0 HE ARG A 33 2.278 7.908 2.792 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.570 9.677 5.764 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.361 10.712 4.997 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.725 9.244 1.813 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.115 10.469 2.770 1.00 0.00 H new ATOM 504 N ILE A 34 6.618 6.283 1.257 1.00 0.00 N ATOM 505 CA ILE A 34 7.902 6.337 0.570 1.00 0.00 C ATOM 506 C ILE A 34 7.927 7.460 -0.462 1.00 0.00 C ATOM 507 O ILE A 34 8.987 7.997 -0.786 1.00 0.00 O ATOM 508 CB ILE A 34 8.221 5.003 -0.132 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.330 4.823 -1.362 1.00 0.00 C ATOM 510 CG2 ILE A 34 8.043 3.841 0.833 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.908 3.879 -2.394 1.00 0.00 C ATOM 0 H ILE A 34 6.286 5.340 1.458 1.00 0.00 H new ATOM 0 HA ILE A 34 8.659 6.529 1.330 1.00 0.00 H new ATOM 0 HB ILE A 34 9.260 5.021 -0.460 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.357 4.449 -1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.162 5.796 -1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.272 2.906 0.322 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.716 3.966 1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.013 3.818 1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.223 3.799 -3.238 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.868 4.262 -2.740 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.050 2.895 -1.948 1.00 0.00 H new ATOM 523 N HIS A 35 6.752 7.811 -0.974 1.00 0.00 N ATOM 524 CA HIS A 35 6.638 8.873 -1.968 1.00 0.00 C ATOM 525 C HIS A 35 6.487 10.234 -1.294 1.00 0.00 C ATOM 526 O HIS A 35 7.254 11.159 -1.560 1.00 0.00 O ATOM 527 CB HIS A 35 5.446 8.612 -2.889 1.00 0.00 C ATOM 528 CG HIS A 35 5.478 7.265 -3.544 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.558 6.807 -4.269 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.556 6.275 -3.578 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.298 5.594 -4.722 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.089 5.248 -4.317 1.00 0.00 N ATOM 0 H HIS A 35 5.866 7.376 -0.718 1.00 0.00 H new ATOM 0 HA HIS A 35 7.552 8.881 -2.562 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.525 8.705 -2.313 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.418 9.381 -3.661 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.422 7.324 -4.430 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.582 6.290 -3.111 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.961 4.988 -5.322 1.00 0.00 H new