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 13:sc= 1.06 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.431 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.39 K(o=-4.4,f=-5.6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.66! X(o=-4.4!,f=-4.6) USER MOD Single : A 14 LYS NZ :NH3+ 140:sc= 0.422 (180deg=0.00102) USER MOD Single : A 16 ASN : amide:sc= -0.644 K(o=-0.64,f=-1.6!) USER MOD Single : A 17 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00245) 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= -0.0305 USER MOD Single : A 25 SER OG : rot -6:sc= 0.0922! USER MOD Single : A 26 LYS NZ :NH3+ -157:sc= -0.2 (180deg=-0.542!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 75:sc= 0.82 USER MOD Single : A 30 GLN : amide:sc= -1.04 K(o=-1,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.756 -4.022 -4.826 1.00 0.00 N ATOM 154 CA PHE A 13 -4.252 -2.734 -4.364 1.00 0.00 C ATOM 155 C PHE A 13 -3.022 -2.314 -5.162 1.00 0.00 C ATOM 156 O PHE A 13 -1.921 -2.818 -4.939 1.00 0.00 O ATOM 157 CB PHE A 13 -3.910 -2.801 -2.874 1.00 0.00 C ATOM 158 CG PHE A 13 -5.018 -3.361 -2.029 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.164 -2.621 -1.786 1.00 0.00 C ATOM 160 CD2 PHE A 13 -4.914 -4.627 -1.476 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.186 -3.133 -1.009 1.00 0.00 C ATOM 162 CE2 PHE A 13 -5.932 -5.145 -0.698 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.069 -4.396 -0.464 1.00 0.00 C ATOM 0 HA PHE A 13 -5.034 -1.990 -4.517 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.018 -3.413 -2.741 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.665 -1.800 -2.520 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.260 -1.632 -2.209 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.027 -5.216 -1.655 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.074 -2.546 -0.829 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.839 -6.134 -0.274 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.865 -4.798 0.145 1.00 0.00 H new ATOM 173 N LYS A 14 -3.216 -1.387 -6.093 1.00 0.00 N ATOM 174 CA LYS A 14 -2.124 -0.896 -6.925 1.00 0.00 C ATOM 175 C LYS A 14 -1.802 0.558 -6.598 1.00 0.00 C ATOM 176 O LYS A 14 -2.658 1.302 -6.119 1.00 0.00 O ATOM 177 CB LYS A 14 -2.485 -1.029 -8.407 1.00 0.00 C ATOM 178 CG LYS A 14 -1.366 -0.610 -9.345 1.00 0.00 C ATOM 179 CD LYS A 14 -1.774 -0.761 -10.801 1.00 0.00 C ATOM 180 CE LYS A 14 -0.708 -0.214 -11.738 1.00 0.00 C ATOM 181 NZ LYS A 14 0.301 -1.250 -12.094 1.00 0.00 N ATOM 0 H LYS A 14 -4.121 -0.960 -6.291 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.241 -1.501 -6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.754 -2.065 -8.615 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.367 -0.423 -8.613 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.094 0.427 -9.148 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.480 -1.215 -9.150 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.950 -1.813 -11.023 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.714 -0.237 -10.973 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.180 0.161 -12.646 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.209 0.632 -11.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.550 -1.161 -13.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.154 -1.118 -11.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.095 -2.195 -11.918 1.00 0.00 H new ATOM 195 N CYS A 15 -0.562 0.959 -6.862 1.00 0.00 N ATOM 196 CA CYS A 15 -0.127 2.324 -6.597 1.00 0.00 C ATOM 197 C CYS A 15 -0.159 3.163 -7.872 1.00 0.00 C ATOM 198 O CYS A 15 -0.389 2.643 -8.963 1.00 0.00 O ATOM 199 CB CYS A 15 1.285 2.326 -6.008 1.00 0.00 C ATOM 200 SG CYS A 15 1.664 3.788 -4.988 1.00 0.00 S ATOM 0 H CYS A 15 0.159 0.357 -7.259 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.815 2.764 -5.876 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.415 1.430 -5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.007 2.268 -6.823 1.00 0.00 H new ATOM 0 HG CYS A 15 0.565 4.430 -4.725 1.00 0.00 H new ATOM 205 N ASN A 16 0.075 4.463 -7.724 1.00 0.00 N ATOM 206 CA ASN A 16 0.072 5.374 -8.863 1.00 0.00 C ATOM 207 C ASN A 16 1.490 5.826 -9.201 1.00 0.00 C ATOM 208 O ASN A 16 1.929 5.728 -10.347 1.00 0.00 O ATOM 209 CB ASN A 16 -0.807 6.591 -8.568 1.00 0.00 C ATOM 210 CG ASN A 16 -0.346 7.831 -9.309 1.00 0.00 C ATOM 211 OD1 ASN A 16 0.056 7.760 -10.471 1.00 0.00 O ATOM 212 ND2 ASN A 16 -0.402 8.975 -8.639 1.00 0.00 N ATOM 0 H ASN A 16 0.269 4.909 -6.827 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.335 4.841 -9.722 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.837 6.367 -8.845 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.801 6.789 -7.496 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.105 9.843 -9.086 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.742 8.987 -7.677 1.00 0.00 H new ATOM 219 N LYS A 17 2.202 6.323 -8.195 1.00 0.00 N ATOM 220 CA LYS A 17 3.570 6.789 -8.382 1.00 0.00 C ATOM 221 C LYS A 17 4.448 5.684 -8.960 1.00 0.00 C ATOM 222 O LYS A 17 4.928 5.785 -10.090 1.00 0.00 O ATOM 223 CB LYS A 17 4.152 7.274 -7.052 1.00 0.00 C ATOM 224 CG LYS A 17 3.351 8.393 -6.410 1.00 0.00 C ATOM 225 CD LYS A 17 3.819 9.759 -6.884 1.00 0.00 C ATOM 226 CE LYS A 17 3.200 10.878 -6.061 1.00 0.00 C ATOM 227 NZ LYS A 17 1.724 10.950 -6.246 1.00 0.00 N ATOM 0 H LYS A 17 1.853 6.413 -7.241 1.00 0.00 H new ATOM 0 HA LYS A 17 3.550 7.619 -9.088 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.205 6.433 -6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.174 7.617 -7.216 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.295 8.267 -6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.444 8.332 -5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.905 9.816 -6.817 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.557 9.890 -7.934 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.427 10.722 -5.006 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.649 11.830 -6.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.341 11.736 -5.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.507 11.107 -7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.291 10.057 -5.934 1.00 0.00 H new ATOM 241 N CYS A 18 4.652 4.628 -8.179 1.00 0.00 N ATOM 242 CA CYS A 18 5.471 3.503 -8.613 1.00 0.00 C ATOM 243 C CYS A 18 4.663 2.546 -9.485 1.00 0.00 C ATOM 244 O CYS A 18 5.180 1.982 -10.448 1.00 0.00 O ATOM 245 CB CYS A 18 6.031 2.755 -7.402 1.00 0.00 C ATOM 246 SG CYS A 18 4.758 2.013 -6.332 1.00 0.00 S ATOM 0 H CYS A 18 4.261 4.528 -7.242 1.00 0.00 H new ATOM 0 HA CYS A 18 6.298 3.896 -9.204 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.700 1.969 -7.752 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.632 3.444 -6.809 1.00 0.00 H new ATOM 0 HG CYS A 18 3.904 2.926 -5.976 1.00 0.00 H new ATOM 251 N GLU A 19 3.391 2.371 -9.139 1.00 0.00 N ATOM 252 CA GLU A 19 2.512 1.482 -9.891 1.00 0.00 C ATOM 253 C GLU A 19 2.827 0.021 -9.587 1.00 0.00 C ATOM 254 O GLU A 19 2.897 -0.812 -10.491 1.00 0.00 O ATOM 255 CB GLU A 19 2.647 1.744 -11.392 1.00 0.00 C ATOM 256 CG GLU A 19 2.703 3.219 -11.750 1.00 0.00 C ATOM 257 CD GLU A 19 3.035 3.453 -13.211 1.00 0.00 C ATOM 258 OE1 GLU A 19 2.914 2.498 -14.008 1.00 0.00 O ATOM 259 OE2 GLU A 19 3.414 4.591 -13.559 1.00 0.00 O ATOM 0 H GLU A 19 2.947 2.832 -8.345 1.00 0.00 H new ATOM 0 HA GLU A 19 1.485 1.685 -9.586 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.550 1.256 -11.758 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.805 1.285 -11.910 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.743 3.681 -11.521 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.450 3.712 -11.128 1.00 0.00 H new ATOM 266 N LYS A 20 3.017 -0.284 -8.308 1.00 0.00 N ATOM 267 CA LYS A 20 3.324 -1.645 -7.883 1.00 0.00 C ATOM 268 C LYS A 20 2.107 -2.302 -7.239 1.00 0.00 C ATOM 269 O LYS A 20 1.479 -1.731 -6.347 1.00 0.00 O ATOM 270 CB LYS A 20 4.495 -1.641 -6.897 1.00 0.00 C ATOM 271 CG LYS A 20 5.853 -1.530 -7.568 1.00 0.00 C ATOM 272 CD LYS A 20 6.983 -1.797 -6.587 1.00 0.00 C ATOM 273 CE LYS A 20 8.317 -1.948 -7.300 1.00 0.00 C ATOM 274 NZ LYS A 20 9.012 -0.640 -7.460 1.00 0.00 N ATOM 0 H LYS A 20 2.964 0.393 -7.547 1.00 0.00 H new ATOM 0 HA LYS A 20 3.601 -2.221 -8.766 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.372 -0.809 -6.203 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.465 -2.556 -6.306 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.911 -2.240 -8.393 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.969 -0.534 -7.995 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.044 -0.979 -5.869 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.768 -2.703 -6.020 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.954 -2.631 -6.738 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.156 -2.396 -8.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.917 -0.786 -7.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.416 0.004 -8.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.189 -0.224 -6.523 1.00 0.00 H new ATOM 288 N THR A 21 1.779 -3.506 -7.697 1.00 0.00 N ATOM 289 CA THR A 21 0.637 -4.241 -7.166 1.00 0.00 C ATOM 290 C THR A 21 0.955 -4.837 -5.799 1.00 0.00 C ATOM 291 O THR A 21 2.080 -5.267 -5.544 1.00 0.00 O ATOM 292 CB THR A 21 0.205 -5.372 -8.119 1.00 0.00 C ATOM 293 OG1 THR A 21 1.328 -6.201 -8.437 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.391 -4.803 -9.398 1.00 0.00 C ATOM 0 H THR A 21 2.288 -3.993 -8.435 1.00 0.00 H new ATOM 0 HA THR A 21 -0.181 -3.527 -7.067 1.00 0.00 H new ATOM 0 HB THR A 21 -0.556 -5.970 -7.617 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.044 -6.918 -9.042 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.689 -5.620 -10.055 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.263 -4.197 -9.155 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.352 -4.184 -9.902 1.00 0.00 H new ATOM 302 N PHE A 22 -0.044 -4.860 -4.923 1.00 0.00 N ATOM 303 CA PHE A 22 0.129 -5.403 -3.581 1.00 0.00 C ATOM 304 C PHE A 22 -0.979 -6.399 -3.251 1.00 0.00 C ATOM 305 O PHE A 22 -2.014 -6.437 -3.916 1.00 0.00 O ATOM 306 CB PHE A 22 0.140 -4.274 -2.548 1.00 0.00 C ATOM 307 CG PHE A 22 1.314 -3.348 -2.685 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.533 -3.663 -2.107 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.199 -2.161 -3.391 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.616 -2.813 -2.231 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.278 -1.308 -3.519 1.00 0.00 C ATOM 312 CZ PHE A 22 3.488 -1.634 -2.937 1.00 0.00 C ATOM 0 H PHE A 22 -0.982 -4.509 -5.118 1.00 0.00 H new ATOM 0 HA PHE A 22 1.085 -5.925 -3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.780 -3.697 -2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.144 -4.707 -1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.638 -4.584 -1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.255 -1.900 -3.846 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.561 -3.071 -1.776 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.176 -0.387 -4.074 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.332 -0.967 -3.034 1.00 0.00 H new ATOM 322 N SER A 23 -0.753 -7.206 -2.218 1.00 0.00 N ATOM 323 CA SER A 23 -1.729 -8.206 -1.801 1.00 0.00 C ATOM 324 C SER A 23 -2.314 -7.857 -0.436 1.00 0.00 C ATOM 325 O SER A 23 -2.664 -8.742 0.346 1.00 0.00 O ATOM 326 CB SER A 23 -1.082 -9.591 -1.753 1.00 0.00 C ATOM 327 OG SER A 23 -1.014 -10.167 -3.046 1.00 0.00 O ATOM 0 H SER A 23 0.097 -7.186 -1.655 1.00 0.00 H new ATOM 0 HA SER A 23 -2.538 -8.216 -2.532 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.079 -9.513 -1.333 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.655 -10.241 -1.092 1.00 0.00 H new ATOM 0 HG SER A 23 -0.595 -11.051 -2.989 1.00 0.00 H new ATOM 333 N CYS A 24 -2.416 -6.563 -0.156 1.00 0.00 N ATOM 334 CA CYS A 24 -2.958 -6.096 1.115 1.00 0.00 C ATOM 335 C CYS A 24 -3.178 -4.587 1.091 1.00 0.00 C ATOM 336 O CYS A 24 -2.589 -3.877 0.276 1.00 0.00 O ATOM 337 CB CYS A 24 -2.017 -6.468 2.262 1.00 0.00 C ATOM 338 SG CYS A 24 -2.813 -6.513 3.884 1.00 0.00 S ATOM 0 H CYS A 24 -2.131 -5.818 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.921 -6.583 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.580 -7.445 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.196 -5.751 2.292 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.938 -6.839 4.788 1.00 0.00 H new ATOM 344 N SER A 25 -4.031 -4.104 1.988 1.00 0.00 N ATOM 345 CA SER A 25 -4.333 -2.679 2.067 1.00 0.00 C ATOM 346 C SER A 25 -3.315 -1.955 2.942 1.00 0.00 C ATOM 347 O SER A 25 -2.877 -0.850 2.622 1.00 0.00 O ATOM 348 CB SER A 25 -5.743 -2.465 2.620 1.00 0.00 C ATOM 349 OG SER A 25 -6.725 -2.927 1.708 1.00 0.00 O ATOM 0 H SER A 25 -4.526 -4.678 2.671 1.00 0.00 H new ATOM 0 HA SER A 25 -4.279 -2.265 1.060 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.848 -2.990 3.569 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.900 -1.406 2.823 1.00 0.00 H new ATOM 0 HG SER A 25 -6.292 -3.204 0.874 1.00 0.00 H new ATOM 355 N LYS A 26 -2.943 -2.586 4.051 1.00 0.00 N ATOM 356 CA LYS A 26 -1.976 -2.005 4.975 1.00 0.00 C ATOM 357 C LYS A 26 -0.641 -1.759 4.281 1.00 0.00 C ATOM 358 O LYS A 26 -0.152 -0.630 4.235 1.00 0.00 O ATOM 359 CB LYS A 26 -1.775 -2.926 6.180 1.00 0.00 C ATOM 360 CG LYS A 26 -0.665 -2.473 7.113 1.00 0.00 C ATOM 361 CD LYS A 26 -0.231 -3.590 8.048 1.00 0.00 C ATOM 362 CE LYS A 26 0.819 -4.480 7.403 1.00 0.00 C ATOM 363 NZ LYS A 26 0.203 -5.576 6.605 1.00 0.00 N ATOM 0 H LYS A 26 -3.297 -3.501 4.332 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.368 -1.048 5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.708 -2.986 6.741 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.552 -3.932 5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.190 -2.136 6.526 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.006 -1.619 7.698 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.168 -3.162 8.967 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.097 -4.190 8.326 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.460 -3.878 6.759 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.457 -4.908 8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.880 -6.359 6.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.654 -5.916 7.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.048 -5.219 5.661 1.00 0.00 H new ATOM 377 N TYR A 27 -0.055 -2.823 3.741 1.00 0.00 N ATOM 378 CA TYR A 27 1.225 -2.722 3.050 1.00 0.00 C ATOM 379 C TYR A 27 1.237 -1.532 2.096 1.00 0.00 C ATOM 380 O TYR A 27 2.231 -0.811 1.995 1.00 0.00 O ATOM 381 CB TYR A 27 1.514 -4.011 2.279 1.00 0.00 C ATOM 382 CG TYR A 27 1.825 -5.192 3.169 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.680 -5.061 4.257 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.266 -6.440 2.923 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.968 -6.138 5.073 1.00 0.00 C ATOM 386 CE2 TYR A 27 1.547 -7.522 3.735 1.00 0.00 C ATOM 387 CZ TYR A 27 2.399 -7.366 4.808 1.00 0.00 C ATOM 388 OH TYR A 27 2.682 -8.442 5.618 1.00 0.00 O ATOM 0 H TYR A 27 -0.446 -3.765 3.769 1.00 0.00 H new ATOM 0 HA TYR A 27 2.003 -2.571 3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.653 -4.253 1.656 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.355 -3.842 1.607 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.127 -4.101 4.468 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.600 -6.567 2.082 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.635 -6.019 5.914 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.102 -8.485 3.530 1.00 0.00 H new ATOM 0 HH TYR A 27 2.200 -9.231 5.294 1.00 0.00 H new ATOM 398 N LEU A 28 0.124 -1.331 1.397 1.00 0.00 N ATOM 399 CA LEU A 28 0.004 -0.227 0.451 1.00 0.00 C ATOM 400 C LEU A 28 -0.094 1.108 1.181 1.00 0.00 C ATOM 401 O LEU A 28 0.794 1.955 1.072 1.00 0.00 O ATOM 402 CB LEU A 28 -1.223 -0.425 -0.441 1.00 0.00 C ATOM 403 CG LEU A 28 -1.499 0.682 -1.458 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.359 0.784 -2.459 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.818 0.431 -2.174 1.00 0.00 C ATOM 0 H LEU A 28 -0.707 -1.918 1.468 1.00 0.00 H new ATOM 0 HA LEU A 28 0.899 -0.215 -0.170 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.108 -1.365 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.099 -0.530 0.199 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.572 1.629 -0.924 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.573 1.577 -3.175 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.568 1.011 -1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.253 -0.163 -2.988 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.999 1.229 -2.894 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.773 -0.525 -2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.629 0.409 -1.446 1.00 0.00 H new ATOM 417 N THR A 29 -1.178 1.290 1.928 1.00 0.00 N ATOM 418 CA THR A 29 -1.393 2.522 2.677 1.00 0.00 C ATOM 419 C THR A 29 -0.073 3.098 3.177 1.00 0.00 C ATOM 420 O THR A 29 0.321 4.197 2.789 1.00 0.00 O ATOM 421 CB THR A 29 -2.328 2.293 3.880 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.593 1.797 3.429 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.532 3.582 4.660 1.00 0.00 C ATOM 0 H THR A 29 -1.921 0.599 2.031 1.00 0.00 H new ATOM 0 HA THR A 29 -1.860 3.230 1.993 1.00 0.00 H new ATOM 0 HB THR A 29 -1.864 1.559 4.538 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.503 0.855 3.175 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.196 3.395 5.504 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.571 3.941 5.027 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.976 4.335 4.009 1.00 0.00 H new ATOM 431 N GLN A 30 0.606 2.348 4.040 1.00 0.00 N ATOM 432 CA GLN A 30 1.882 2.786 4.592 1.00 0.00 C ATOM 433 C GLN A 30 2.900 3.033 3.483 1.00 0.00 C ATOM 434 O GLN A 30 3.628 4.025 3.505 1.00 0.00 O ATOM 435 CB GLN A 30 2.422 1.743 5.573 1.00 0.00 C ATOM 436 CG GLN A 30 3.717 2.159 6.251 1.00 0.00 C ATOM 437 CD GLN A 30 3.611 3.508 6.936 1.00 0.00 C ATOM 438 OE1 GLN A 30 2.512 4.012 7.172 1.00 0.00 O ATOM 439 NE2 GLN A 30 4.754 4.100 7.259 1.00 0.00 N ATOM 0 H GLN A 30 0.294 1.435 4.371 1.00 0.00 H new ATOM 0 HA GLN A 30 1.716 3.723 5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.668 1.549 6.336 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.585 0.806 5.041 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.997 1.404 6.986 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.516 2.194 5.510 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.642 3.646 7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.745 5.009 7.722 1.00 0.00 H new ATOM 448 N HIS A 31 2.944 2.124 2.515 1.00 0.00 N ATOM 449 CA HIS A 31 3.873 2.243 1.396 1.00 0.00 C ATOM 450 C HIS A 31 3.734 3.603 0.718 1.00 0.00 C ATOM 451 O HIS A 31 4.699 4.362 0.627 1.00 0.00 O ATOM 452 CB HIS A 31 3.627 1.127 0.381 1.00 0.00 C ATOM 453 CG HIS A 31 3.999 1.500 -1.021 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.212 1.172 -1.591 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.310 2.176 -1.970 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.253 1.631 -2.829 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.111 2.244 -3.084 1.00 0.00 N ATOM 0 H HIS A 31 2.348 1.297 2.482 1.00 0.00 H new ATOM 0 HA HIS A 31 4.887 2.152 1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.196 0.246 0.677 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.573 0.849 0.407 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.316 2.586 -1.870 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.080 1.523 -3.516 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.864 2.695 -3.965 1.00 0.00 H new ATOM 465 N GLU A 32 2.529 3.903 0.245 1.00 0.00 N ATOM 466 CA GLU A 32 2.267 5.171 -0.426 1.00 0.00 C ATOM 467 C GLU A 32 3.068 6.301 0.214 1.00 0.00 C ATOM 468 O GLU A 32 3.430 7.273 -0.450 1.00 0.00 O ATOM 469 CB GLU A 32 0.773 5.500 -0.377 1.00 0.00 C ATOM 470 CG GLU A 32 -0.040 4.796 -1.450 1.00 0.00 C ATOM 471 CD GLU A 32 -0.072 5.565 -2.757 1.00 0.00 C ATOM 472 OE1 GLU A 32 0.378 6.729 -2.772 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.546 5.001 -3.765 1.00 0.00 O ATOM 0 H GLU A 32 1.719 3.286 0.314 1.00 0.00 H new ATOM 0 HA GLU A 32 2.577 5.073 -1.466 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.381 5.226 0.602 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.643 6.577 -0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.379 3.805 -1.626 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.060 4.652 -1.092 1.00 0.00 H new ATOM 480 N ARG A 33 3.342 6.166 1.507 1.00 0.00 N ATOM 481 CA ARG A 33 4.098 7.176 2.238 1.00 0.00 C ATOM 482 C ARG A 33 5.441 7.443 1.563 1.00 0.00 C ATOM 483 O ARG A 33 5.814 8.594 1.336 1.00 0.00 O ATOM 484 CB ARG A 33 4.322 6.729 3.683 1.00 0.00 C ATOM 485 CG ARG A 33 3.034 6.479 4.450 1.00 0.00 C ATOM 486 CD ARG A 33 2.296 7.777 4.738 1.00 0.00 C ATOM 487 NE ARG A 33 3.031 8.630 5.669 1.00 0.00 N ATOM 488 CZ ARG A 33 2.599 9.819 6.075 1.00 0.00 C ATOM 489 NH1 ARG A 33 1.442 10.293 5.634 1.00 0.00 N ATOM 490 NH2 ARG A 33 3.325 10.535 6.923 1.00 0.00 N ATOM 0 H ARG A 33 3.052 5.367 2.070 1.00 0.00 H new ATOM 0 HA ARG A 33 3.519 8.100 2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.918 5.817 3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.903 7.490 4.204 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.390 5.813 3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.260 5.972 5.388 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.133 8.316 3.805 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.313 7.551 5.152 1.00 0.00 H new ATOM 0 HE ARG A 33 3.925 8.294 6.027 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.882 9.745 4.982 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.112 11.206 5.947 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.216 10.173 7.264 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.993 11.448 7.234 1.00 0.00 H new ATOM 504 N ILE A 34 6.161 6.372 1.246 1.00 0.00 N ATOM 505 CA ILE A 34 7.461 6.491 0.597 1.00 0.00 C ATOM 506 C ILE A 34 7.449 7.591 -0.459 1.00 0.00 C ATOM 507 O ILE A 34 8.491 8.157 -0.794 1.00 0.00 O ATOM 508 CB ILE A 34 7.884 5.165 -0.063 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.000 4.869 -1.276 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.811 4.026 0.943 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.720 4.131 -2.383 1.00 0.00 C ATOM 0 H ILE A 34 5.866 5.413 1.428 1.00 0.00 H new ATOM 0 HA ILE A 34 8.181 6.746 1.375 1.00 0.00 H new ATOM 0 HB ILE A 34 8.915 5.258 -0.403 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.142 4.278 -0.955 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.611 5.808 -1.670 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.113 3.096 0.462 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.479 4.235 1.779 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.789 3.930 1.310 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.032 3.955 -3.210 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.562 4.729 -2.732 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.086 3.176 -2.006 1.00 0.00 H new ATOM 523 N HIS A 35 6.264 7.891 -0.981 1.00 0.00 N ATOM 524 CA HIS A 35 6.116 8.925 -1.998 1.00 0.00 C ATOM 525 C HIS A 35 5.785 10.271 -1.360 1.00 0.00 C ATOM 526 O HIS A 35 4.620 10.663 -1.279 1.00 0.00 O ATOM 527 CB HIS A 35 5.023 8.538 -2.995 1.00 0.00 C ATOM 528 CG HIS A 35 5.217 7.181 -3.599 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.355 6.820 -4.289 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.411 6.094 -3.612 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.239 5.571 -4.702 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.069 5.107 -4.303 1.00 0.00 N ATOM 0 H HIS A 35 5.392 7.432 -0.716 1.00 0.00 H new ATOM 0 HA HIS A 35 7.064 9.017 -2.528 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.057 8.568 -2.492 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.990 9.280 -3.792 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.161 7.423 -4.455 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.432 6.017 -3.162 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.976 5.022 -5.270 1.00 0.00 H new