USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 180:sc= -3.02 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.325 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.98 K(o=-9.3,f=-13!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.99 F(o=-11!,f=-9.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.212 K(o=-0.21,f=-1.3) USER MOD Single : A 29 THR OG1 : rot -4:sc= -1.75 USER MOD Single : A 30 THR OG1 : rot 88:sc= 0.87 USER MOD Single : A 32 GLN : amide:sc= -2.59 K(o=-2.6,f=-3.4!) USER MOD Single : A 36 THR OG1 : rot -36:sc= 0.635 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.646 3.725 -9.980 1.00 0.00 N ATOM 118 CA LYS A 11 -6.332 3.425 -9.425 1.00 0.00 C ATOM 119 C LYS A 11 -5.833 4.576 -8.557 1.00 0.00 C ATOM 120 O LYS A 11 -4.744 5.114 -8.762 1.00 0.00 O ATOM 121 CB LYS A 11 -5.331 3.150 -10.549 1.00 0.00 C ATOM 122 CG LYS A 11 -5.890 2.277 -11.660 1.00 0.00 C ATOM 123 CD LYS A 11 -4.802 1.439 -12.311 1.00 0.00 C ATOM 124 CE LYS A 11 -5.391 0.328 -13.166 1.00 0.00 C ATOM 125 NZ LYS A 11 -5.805 0.821 -14.509 1.00 0.00 N ATOM 0 HA LYS A 11 -6.423 2.535 -8.802 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.004 4.099 -10.974 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.448 2.668 -10.129 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.662 1.622 -11.256 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.366 2.905 -12.413 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.169 2.078 -12.928 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.164 1.007 -11.540 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.656 -0.469 -13.282 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.252 -0.104 -12.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.201 0.034 -15.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.525 1.564 -14.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.978 1.210 -15.006 1.00 0.00 H new ATOM 139 N PRO A 12 -6.645 4.964 -7.562 1.00 0.00 N ATOM 140 CA PRO A 12 -6.305 6.054 -6.642 1.00 0.00 C ATOM 141 C PRO A 12 -5.167 5.682 -5.699 1.00 0.00 C ATOM 142 O PRO A 12 -4.419 6.547 -5.242 1.00 0.00 O ATOM 143 CB PRO A 12 -7.601 6.271 -5.857 1.00 0.00 C ATOM 144 CG PRO A 12 -8.309 4.962 -5.923 1.00 0.00 C ATOM 145 CD PRO A 12 -7.957 4.368 -7.259 1.00 0.00 C ATOM 0 HA PRO A 12 -5.957 6.941 -7.171 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.396 6.558 -4.826 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.201 7.068 -6.296 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.995 4.307 -5.110 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.386 5.096 -5.827 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.903 3.280 -7.214 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.698 4.619 -8.018 1.00 0.00 H new ATOM 153 N TYR A 13 -5.040 4.392 -5.411 1.00 0.00 N ATOM 154 CA TYR A 13 -3.993 3.906 -4.520 1.00 0.00 C ATOM 155 C TYR A 13 -2.647 3.857 -5.237 1.00 0.00 C ATOM 156 O TYR A 13 -2.462 3.094 -6.185 1.00 0.00 O ATOM 157 CB TYR A 13 -4.351 2.517 -3.988 1.00 0.00 C ATOM 158 CG TYR A 13 -5.372 2.541 -2.873 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.386 3.490 -2.854 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.322 1.615 -1.838 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.321 3.516 -1.837 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.253 1.632 -0.819 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.251 2.585 -0.822 1.00 0.00 C ATOM 164 OH TYR A 13 -8.180 2.607 0.193 1.00 0.00 O ATOM 0 H TYR A 13 -5.650 3.663 -5.782 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.913 4.599 -3.683 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.735 1.911 -4.808 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.444 2.030 -3.629 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.445 4.220 -3.648 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.541 0.869 -1.831 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.102 4.261 -1.837 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.201 0.903 -0.024 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.989 1.884 0.827 1.00 0.00 H new ATOM 174 N LYS A 14 -1.709 4.677 -4.776 1.00 0.00 N ATOM 175 CA LYS A 14 -0.378 4.728 -5.370 1.00 0.00 C ATOM 176 C LYS A 14 0.670 4.183 -4.405 1.00 0.00 C ATOM 177 O LYS A 14 0.672 4.520 -3.220 1.00 0.00 O ATOM 178 CB LYS A 14 -0.027 6.165 -5.762 1.00 0.00 C ATOM 179 CG LYS A 14 1.453 6.379 -6.028 1.00 0.00 C ATOM 180 CD LYS A 14 1.696 7.629 -6.856 1.00 0.00 C ATOM 181 CE LYS A 14 3.147 8.078 -6.776 1.00 0.00 C ATOM 182 NZ LYS A 14 3.360 9.391 -7.446 1.00 0.00 N ATOM 0 H LYS A 14 -1.846 5.316 -3.993 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.382 4.104 -6.264 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.591 6.437 -6.654 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.345 6.838 -4.966 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.986 6.460 -5.081 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.859 5.512 -6.549 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.431 7.435 -7.895 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.046 8.431 -6.505 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.447 8.151 -5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.786 7.326 -7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.361 9.661 -7.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.098 9.315 -8.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.770 10.114 -6.988 1.00 0.00 H new ATOM 196 N CYS A 15 1.559 3.340 -4.919 1.00 0.00 N ATOM 197 CA CYS A 15 2.613 2.749 -4.103 1.00 0.00 C ATOM 198 C CYS A 15 3.695 3.776 -3.784 1.00 0.00 C ATOM 199 O CYS A 15 4.405 4.243 -4.676 1.00 0.00 O ATOM 200 CB CYS A 15 3.230 1.548 -4.823 1.00 0.00 C ATOM 201 SG CYS A 15 4.436 0.620 -3.821 1.00 0.00 S ATOM 0 H CYS A 15 1.571 3.051 -5.897 1.00 0.00 H new ATOM 0 HA CYS A 15 2.168 2.414 -3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.432 0.872 -5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.720 1.896 -5.732 1.00 0.00 H new ATOM 0 HG CYS A 15 4.901 -0.377 -4.514 1.00 0.00 H new ATOM 206 N TYR A 16 3.816 4.124 -2.508 1.00 0.00 N ATOM 207 CA TYR A 16 4.809 5.097 -2.071 1.00 0.00 C ATOM 208 C TYR A 16 6.212 4.499 -2.110 1.00 0.00 C ATOM 209 O TYR A 16 7.204 5.205 -1.935 1.00 0.00 O ATOM 210 CB TYR A 16 4.489 5.584 -0.657 1.00 0.00 C ATOM 211 CG TYR A 16 3.043 5.982 -0.466 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.359 6.684 -1.451 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.361 5.656 0.700 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.038 7.050 -1.281 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.039 6.016 0.878 1.00 0.00 C ATOM 216 CZ TYR A 16 0.382 6.713 -0.115 1.00 0.00 C ATOM 217 OH TYR A 16 -0.934 7.075 0.059 1.00 0.00 O ATOM 0 H TYR A 16 3.238 3.746 -1.757 1.00 0.00 H new ATOM 0 HA TYR A 16 4.776 5.944 -2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.737 4.796 0.054 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.126 6.437 -0.423 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.869 6.948 -2.366 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.873 5.112 1.480 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.522 7.597 -2.056 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.523 5.753 1.789 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.247 6.761 0.933 1.00 0.00 H new ATOM 227 N GLU A 17 6.284 3.191 -2.341 1.00 0.00 N ATOM 228 CA GLU A 17 7.565 2.497 -2.403 1.00 0.00 C ATOM 229 C GLU A 17 8.252 2.740 -3.744 1.00 0.00 C ATOM 230 O GLU A 17 9.436 3.074 -3.797 1.00 0.00 O ATOM 231 CB GLU A 17 7.368 0.996 -2.183 1.00 0.00 C ATOM 232 CG GLU A 17 6.472 0.666 -1.000 1.00 0.00 C ATOM 233 CD GLU A 17 6.738 -0.715 -0.434 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.602 -0.835 0.459 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.081 -1.677 -0.885 1.00 0.00 O ATOM 0 H GLU A 17 5.472 2.592 -2.488 1.00 0.00 H new ATOM 0 HA GLU A 17 8.202 2.893 -1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.940 0.558 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.341 0.529 -2.032 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.621 1.410 -0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.429 0.733 -1.309 1.00 0.00 H new ATOM 242 N CYS A 18 7.500 2.569 -4.826 1.00 0.00 N ATOM 243 CA CYS A 18 8.034 2.768 -6.168 1.00 0.00 C ATOM 244 C CYS A 18 7.287 3.886 -6.890 1.00 0.00 C ATOM 245 O CYS A 18 7.893 4.711 -7.572 1.00 0.00 O ATOM 246 CB CYS A 18 7.938 1.472 -6.975 1.00 0.00 C ATOM 247 SG CYS A 18 6.232 0.921 -7.298 1.00 0.00 S ATOM 0 H CYS A 18 6.518 2.293 -4.800 1.00 0.00 H new ATOM 0 HA CYS A 18 9.082 3.054 -6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.450 1.611 -7.927 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.468 0.684 -6.440 1.00 0.00 H new ATOM 0 HG CYS A 18 5.581 0.845 -6.176 1.00 0.00 H new ATOM 252 N GLY A 19 5.967 3.905 -6.734 1.00 0.00 N ATOM 253 CA GLY A 19 5.159 4.925 -7.377 1.00 0.00 C ATOM 254 C GLY A 19 4.088 4.337 -8.274 1.00 0.00 C ATOM 255 O GLY A 19 3.523 5.033 -9.118 1.00 0.00 O ATOM 0 H GLY A 19 5.443 3.233 -6.174 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.689 5.546 -6.614 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.804 5.577 -7.966 1.00 0.00 H new ATOM 259 N LYS A 20 3.809 3.051 -8.093 1.00 0.00 N ATOM 260 CA LYS A 20 2.799 2.367 -8.893 1.00 0.00 C ATOM 261 C LYS A 20 1.396 2.828 -8.508 1.00 0.00 C ATOM 262 O LYS A 20 1.233 3.734 -7.692 1.00 0.00 O ATOM 263 CB LYS A 20 2.916 0.852 -8.714 1.00 0.00 C ATOM 264 CG LYS A 20 3.983 0.217 -9.589 1.00 0.00 C ATOM 265 CD LYS A 20 3.436 -0.148 -10.958 1.00 0.00 C ATOM 266 CE LYS A 20 4.203 -1.309 -11.573 1.00 0.00 C ATOM 267 NZ LYS A 20 3.982 -1.403 -13.043 1.00 0.00 N ATOM 0 H LYS A 20 4.268 2.461 -7.399 1.00 0.00 H new ATOM 0 HA LYS A 20 2.971 2.617 -9.940 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.138 0.634 -7.669 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.953 0.393 -8.938 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.820 0.906 -9.702 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.371 -0.677 -9.101 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.382 -0.412 -10.871 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.495 0.718 -11.617 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.268 -1.188 -11.373 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.894 -2.240 -11.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.521 -2.206 -13.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.969 -1.544 -13.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.301 -0.524 -13.499 1.00 0.00 H new ATOM 281 N ALA A 21 0.388 2.197 -9.100 1.00 0.00 N ATOM 282 CA ALA A 21 -1.000 2.540 -8.815 1.00 0.00 C ATOM 283 C ALA A 21 -1.873 1.291 -8.755 1.00 0.00 C ATOM 284 O ALA A 21 -1.518 0.246 -9.301 1.00 0.00 O ATOM 285 CB ALA A 21 -1.530 3.506 -9.864 1.00 0.00 C ATOM 0 H ALA A 21 0.506 1.446 -9.780 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.036 3.024 -7.839 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.567 3.754 -9.639 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.930 4.416 -9.857 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.473 3.041 -10.848 1.00 0.00 H new ATOM 291 N PHE A 22 -3.016 1.405 -8.087 1.00 0.00 N ATOM 292 CA PHE A 22 -3.939 0.284 -7.953 1.00 0.00 C ATOM 293 C PHE A 22 -5.329 0.769 -7.553 1.00 0.00 C ATOM 294 O PHE A 22 -5.472 1.782 -6.867 1.00 0.00 O ATOM 295 CB PHE A 22 -3.417 -0.714 -6.918 1.00 0.00 C ATOM 296 CG PHE A 22 -1.978 -1.092 -7.122 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.963 -0.347 -6.544 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.640 -2.193 -7.893 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.362 -0.692 -6.730 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.317 -2.543 -8.082 1.00 0.00 C ATOM 301 CZ PHE A 22 0.686 -1.792 -7.501 1.00 0.00 C ATOM 0 H PHE A 22 -3.325 2.263 -7.630 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.011 -0.212 -8.921 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.534 -0.287 -5.922 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.029 -1.615 -6.953 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.210 0.514 -5.941 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.419 -2.784 -8.351 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.143 -0.103 -6.273 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.067 -3.404 -8.684 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.721 -2.064 -7.649 1.00 0.00 H new ATOM 311 N ARG A 23 -6.352 0.039 -7.987 1.00 0.00 N ATOM 312 CA ARG A 23 -7.731 0.395 -7.676 1.00 0.00 C ATOM 313 C ARG A 23 -8.020 0.204 -6.190 1.00 0.00 C ATOM 314 O ARG A 23 -8.445 1.134 -5.503 1.00 0.00 O ATOM 315 CB ARG A 23 -8.698 -0.449 -8.508 1.00 0.00 C ATOM 316 CG ARG A 23 -8.398 -0.429 -9.998 1.00 0.00 C ATOM 317 CD ARG A 23 -9.603 -0.866 -10.815 1.00 0.00 C ATOM 318 NE ARG A 23 -9.421 -0.607 -12.240 1.00 0.00 N ATOM 319 CZ ARG A 23 -8.726 -1.399 -13.049 1.00 0.00 C ATOM 320 NH1 ARG A 23 -8.150 -2.495 -12.574 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.606 -1.095 -14.335 1.00 0.00 N ATOM 0 H ARG A 23 -6.251 -0.802 -8.555 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.873 1.447 -7.923 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.665 -1.479 -8.153 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.714 -0.088 -8.346 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.100 0.576 -10.297 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.556 -1.088 -10.209 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.780 -1.930 -10.660 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.490 -0.341 -10.462 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.851 0.228 -12.637 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.240 -2.731 -11.586 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.617 -3.102 -13.197 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.048 -0.253 -14.703 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.072 -1.704 -14.955 1.00 0.00 H new ATOM 335 N THR A 24 -7.788 -1.010 -5.699 1.00 0.00 N ATOM 336 CA THR A 24 -8.025 -1.325 -4.296 1.00 0.00 C ATOM 337 C THR A 24 -6.711 -1.507 -3.544 1.00 0.00 C ATOM 338 O THR A 24 -5.636 -1.498 -4.143 1.00 0.00 O ATOM 339 CB THR A 24 -8.873 -2.601 -4.142 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.068 -3.758 -4.396 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.058 -2.582 -5.096 1.00 0.00 C ATOM 0 H THR A 24 -7.436 -1.791 -6.253 1.00 0.00 H new ATOM 0 HA THR A 24 -8.570 -0.482 -3.871 1.00 0.00 H new ATOM 0 HB THR A 24 -9.250 -2.639 -3.120 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.614 -4.565 -4.294 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.642 -3.493 -4.969 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.685 -1.716 -4.881 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.697 -2.522 -6.123 1.00 0.00 H new ATOM 349 N ARG A 25 -6.806 -1.673 -2.229 1.00 0.00 N ATOM 350 CA ARG A 25 -5.624 -1.858 -1.395 1.00 0.00 C ATOM 351 C ARG A 25 -4.983 -3.218 -1.654 1.00 0.00 C ATOM 352 O ARG A 25 -3.789 -3.308 -1.943 1.00 0.00 O ATOM 353 CB ARG A 25 -5.992 -1.729 0.084 1.00 0.00 C ATOM 354 CG ARG A 25 -4.864 -1.187 0.947 1.00 0.00 C ATOM 355 CD ARG A 25 -3.722 -2.185 1.062 1.00 0.00 C ATOM 356 NE ARG A 25 -2.569 -1.619 1.758 1.00 0.00 N ATOM 357 CZ ARG A 25 -2.444 -1.604 3.080 1.00 0.00 C ATOM 358 NH1 ARG A 25 -3.396 -2.120 3.846 1.00 0.00 N ATOM 359 NH2 ARG A 25 -1.365 -1.071 3.640 1.00 0.00 N ATOM 0 H ARG A 25 -7.689 -1.683 -1.718 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.904 -1.081 -1.652 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.858 -1.073 0.179 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.290 -2.707 0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.493 -0.255 0.520 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.245 -0.952 1.941 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.067 -3.071 1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.421 -2.508 0.065 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.819 -1.213 1.198 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.227 -2.530 3.420 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.297 -2.107 4.861 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.631 -0.672 3.055 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.270 -1.060 4.656 1.00 0.00 H new ATOM 373 N SER A 26 -5.783 -4.274 -1.548 1.00 0.00 N ATOM 374 CA SER A 26 -5.293 -5.630 -1.766 1.00 0.00 C ATOM 375 C SER A 26 -4.479 -5.712 -3.054 1.00 0.00 C ATOM 376 O SER A 26 -3.469 -6.412 -3.118 1.00 0.00 O ATOM 377 CB SER A 26 -6.463 -6.614 -1.825 1.00 0.00 C ATOM 378 OG SER A 26 -6.075 -7.895 -1.360 1.00 0.00 O ATOM 0 H SER A 26 -6.774 -4.217 -1.312 1.00 0.00 H new ATOM 0 HA SER A 26 -4.646 -5.896 -0.930 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.289 -6.239 -1.220 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.827 -6.690 -2.850 1.00 0.00 H new ATOM 0 HG SER A 26 -6.840 -8.505 -1.406 1.00 0.00 H new ATOM 384 N ASN A 27 -4.927 -4.992 -4.077 1.00 0.00 N ATOM 385 CA ASN A 27 -4.241 -4.984 -5.364 1.00 0.00 C ATOM 386 C ASN A 27 -2.910 -4.244 -5.266 1.00 0.00 C ATOM 387 O ASN A 27 -1.957 -4.562 -5.979 1.00 0.00 O ATOM 388 CB ASN A 27 -5.122 -4.331 -6.431 1.00 0.00 C ATOM 389 CG ASN A 27 -4.787 -4.810 -7.830 1.00 0.00 C ATOM 390 OD1 ASN A 27 -4.240 -4.061 -8.640 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.114 -6.063 -8.121 1.00 0.00 N ATOM 0 H ASN A 27 -5.762 -4.407 -4.040 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.043 -6.017 -5.648 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.168 -4.548 -6.217 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.004 -3.248 -6.383 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.913 -6.441 -9.047 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.566 -6.648 -7.419 1.00 0.00 H new ATOM 398 N LEU A 28 -2.852 -3.257 -4.379 1.00 0.00 N ATOM 399 CA LEU A 28 -1.637 -2.472 -4.187 1.00 0.00 C ATOM 400 C LEU A 28 -0.627 -3.233 -3.334 1.00 0.00 C ATOM 401 O LEU A 28 0.506 -3.469 -3.755 1.00 0.00 O ATOM 402 CB LEU A 28 -1.971 -1.132 -3.529 1.00 0.00 C ATOM 403 CG LEU A 28 -0.883 -0.531 -2.639 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.365 -0.227 -3.454 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.392 0.726 -1.949 1.00 0.00 C ATOM 0 H LEU A 28 -3.631 -2.981 -3.782 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.193 -2.288 -5.166 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.208 -0.414 -4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.873 -1.259 -2.930 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.623 -1.261 -1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.129 0.200 -2.804 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.741 -1.148 -3.900 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.120 0.485 -4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.604 1.140 -1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.681 1.462 -2.700 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.256 0.478 -1.333 1.00 0.00 H new ATOM 417 N THR A 29 -1.044 -3.615 -2.131 1.00 0.00 N ATOM 418 CA THR A 29 -0.177 -4.350 -1.219 1.00 0.00 C ATOM 419 C THR A 29 0.429 -5.571 -1.900 1.00 0.00 C ATOM 420 O THR A 29 1.636 -5.802 -1.826 1.00 0.00 O ATOM 421 CB THR A 29 -0.941 -4.804 0.040 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.274 -3.669 0.847 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.110 -5.785 0.853 1.00 0.00 C ATOM 0 H THR A 29 -1.978 -3.427 -1.766 1.00 0.00 H new ATOM 0 HA THR A 29 0.621 -3.669 -0.924 1.00 0.00 H new ATOM 0 HB THR A 29 -1.856 -5.304 -0.278 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.885 -2.861 0.452 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.670 -6.091 1.737 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.116 -6.661 0.245 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.820 -5.307 1.161 1.00 0.00 H new ATOM 431 N THR A 30 -0.417 -6.352 -2.565 1.00 0.00 N ATOM 432 CA THR A 30 0.036 -7.551 -3.260 1.00 0.00 C ATOM 433 C THR A 30 1.290 -7.271 -4.080 1.00 0.00 C ATOM 434 O THR A 30 2.117 -8.159 -4.291 1.00 0.00 O ATOM 435 CB THR A 30 -1.059 -8.108 -4.190 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.054 -8.792 -3.420 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.463 -9.059 -5.217 1.00 0.00 C ATOM 0 H THR A 30 -1.419 -6.176 -2.637 1.00 0.00 H new ATOM 0 HA THR A 30 0.265 -8.293 -2.495 1.00 0.00 H new ATOM 0 HB THR A 30 -1.519 -7.271 -4.716 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.739 -8.154 -3.131 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.254 -9.440 -5.863 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.273 -8.528 -5.820 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.020 -9.891 -4.705 1.00 0.00 H new ATOM 445 N HIS A 31 1.425 -6.032 -4.541 1.00 0.00 N ATOM 446 CA HIS A 31 2.580 -5.635 -5.338 1.00 0.00 C ATOM 447 C HIS A 31 3.695 -5.096 -4.448 1.00 0.00 C ATOM 448 O HIS A 31 4.877 -5.280 -4.738 1.00 0.00 O ATOM 449 CB HIS A 31 2.177 -4.578 -6.367 1.00 0.00 C ATOM 450 CG HIS A 31 3.281 -3.625 -6.711 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.170 -3.844 -7.742 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.636 -2.443 -6.154 1.00 0.00 C ATOM 453 CE1 HIS A 31 5.025 -2.839 -7.804 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.722 -1.975 -6.851 1.00 0.00 N ATOM 0 H HIS A 31 0.749 -5.286 -4.377 1.00 0.00 H new ATOM 0 HA HIS A 31 2.950 -6.517 -5.860 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.842 -5.077 -7.276 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.328 -4.014 -5.982 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.154 -1.959 -5.317 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.834 -2.740 -8.513 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.215 -1.102 -6.664 1.00 0.00 H new ATOM 462 N GLN A 32 3.311 -4.429 -3.364 1.00 0.00 N ATOM 463 CA GLN A 32 4.279 -3.862 -2.433 1.00 0.00 C ATOM 464 C GLN A 32 5.184 -4.949 -1.860 1.00 0.00 C ATOM 465 O GLN A 32 6.211 -4.656 -1.248 1.00 0.00 O ATOM 466 CB GLN A 32 3.559 -3.131 -1.298 1.00 0.00 C ATOM 467 CG GLN A 32 2.878 -1.846 -1.739 1.00 0.00 C ATOM 468 CD GLN A 32 2.825 -0.806 -0.637 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.832 -0.515 0.008 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.645 -0.238 -0.415 1.00 0.00 N ATOM 0 H GLN A 32 2.337 -4.268 -3.109 1.00 0.00 H new ATOM 0 HA GLN A 32 4.897 -3.150 -2.980 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.814 -3.797 -0.863 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.278 -2.900 -0.512 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.409 -1.434 -2.597 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.864 -2.072 -2.070 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.835 -0.509 -0.973 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.548 0.469 0.314 1.00 0.00 H new ATOM 479 N VAL A 33 4.795 -6.203 -2.062 1.00 0.00 N ATOM 480 CA VAL A 33 5.571 -7.334 -1.567 1.00 0.00 C ATOM 481 C VAL A 33 6.994 -7.304 -2.112 1.00 0.00 C ATOM 482 O VAL A 33 7.936 -7.726 -1.440 1.00 0.00 O ATOM 483 CB VAL A 33 4.915 -8.675 -1.947 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.690 -9.837 -1.346 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.462 -8.703 -1.498 1.00 0.00 C ATOM 0 H VAL A 33 3.947 -6.462 -2.565 1.00 0.00 H new ATOM 0 HA VAL A 33 5.599 -7.247 -0.481 1.00 0.00 H new ATOM 0 HB VAL A 33 4.938 -8.777 -3.032 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.212 -10.776 -1.625 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.713 -9.825 -1.722 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.701 -9.744 -0.260 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.014 -9.657 -1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.413 -8.579 -0.416 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.916 -7.893 -1.981 1.00 0.00 H new ATOM 495 N ILE A 34 7.144 -6.803 -3.333 1.00 0.00 N ATOM 496 CA ILE A 34 8.453 -6.717 -3.968 1.00 0.00 C ATOM 497 C ILE A 34 9.410 -5.865 -3.141 1.00 0.00 C ATOM 498 O ILE A 34 10.625 -6.063 -3.178 1.00 0.00 O ATOM 499 CB ILE A 34 8.353 -6.126 -5.387 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.942 -4.654 -5.322 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.362 -6.922 -6.223 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.680 -4.040 -6.679 1.00 0.00 C ATOM 0 H ILE A 34 6.375 -6.450 -3.903 1.00 0.00 H new ATOM 0 HA ILE A 34 8.839 -7.734 -4.033 1.00 0.00 H new ATOM 0 HB ILE A 34 9.332 -6.189 -5.861 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.044 -4.562 -4.711 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.727 -4.088 -4.821 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.302 -6.493 -7.223 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.694 -7.958 -6.292 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.379 -6.887 -5.753 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.393 -2.996 -6.557 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.583 -4.100 -7.286 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.874 -4.582 -7.174 1.00 0.00 H new ATOM 514 N HIS A 35 8.854 -4.917 -2.393 1.00 0.00 N ATOM 515 CA HIS A 35 9.658 -4.036 -1.554 1.00 0.00 C ATOM 516 C HIS A 35 9.817 -4.616 -0.152 1.00 0.00 C ATOM 517 O HIS A 35 10.659 -4.167 0.626 1.00 0.00 O ATOM 518 CB HIS A 35 9.019 -2.649 -1.476 1.00 0.00 C ATOM 519 CG HIS A 35 8.734 -2.044 -2.816 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.561 -1.774 -3.434 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.726 -1.642 -3.686 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.861 -1.219 -4.654 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.174 -1.150 -4.781 1.00 0.00 N flip ATOM 0 H HIS A 35 7.850 -4.740 -2.351 1.00 0.00 H new ATOM 0 HA HIS A 35 10.646 -3.948 -2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.089 -2.718 -0.913 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.680 -1.984 -0.920 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.627 -1.950 -3.063 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.787 -1.718 -3.501 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.141 -0.892 -5.390 1.00 0.00 H new ATOM 531 N THR A 36 9.000 -5.616 0.165 1.00 0.00 N ATOM 532 CA THR A 36 9.048 -6.256 1.473 1.00 0.00 C ATOM 533 C THR A 36 9.880 -7.533 1.430 1.00 0.00 C ATOM 534 O THR A 36 9.951 -8.205 0.402 1.00 0.00 O ATOM 535 CB THR A 36 7.636 -6.594 1.986 1.00 0.00 C ATOM 536 OG1 THR A 36 7.158 -7.787 1.354 1.00 0.00 O ATOM 537 CG2 THR A 36 6.673 -5.449 1.713 1.00 0.00 C ATOM 0 H THR A 36 8.297 -6.000 -0.467 1.00 0.00 H new ATOM 0 HA THR A 36 9.513 -5.545 2.155 1.00 0.00 H new ATOM 0 HB THR A 36 7.692 -6.751 3.063 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.467 -7.811 0.424 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.682 -5.711 2.084 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.024 -4.550 2.219 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.622 -5.265 0.640 1.00 0.00 H new