USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 50:sc= -0.993 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 18 CYS SG : rot -50:sc= -0.655 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.94 K(o=-5.4,f=-13!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.827 K(o=-5.4,f=-10!) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -0.217 (180deg=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.44! C(o=-2.4!,f=-3.2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.867 -7.378 -1.613 1.00 0.00 N ATOM 106 CA LYS A 11 -8.409 -6.127 -2.130 1.00 0.00 C ATOM 107 C LYS A 11 -7.965 -5.895 -3.571 1.00 0.00 C ATOM 108 O LYS A 11 -6.912 -6.364 -4.004 1.00 0.00 O ATOM 109 CB LYS A 11 -7.965 -4.953 -1.253 1.00 0.00 C ATOM 110 CG LYS A 11 -8.284 -5.140 0.220 1.00 0.00 C ATOM 111 CD LYS A 11 -9.713 -5.613 0.426 1.00 0.00 C ATOM 112 CE LYS A 11 -10.710 -4.684 -0.249 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.100 -4.920 0.229 1.00 0.00 N ATOM 0 HA LYS A 11 -9.497 -6.196 -2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.891 -4.810 -1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.447 -4.042 -1.608 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.594 -5.864 0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.132 -4.199 0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.825 -6.621 0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.929 -5.667 1.493 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.430 -3.649 -0.055 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.668 -4.829 -1.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.684 -4.084 0.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.499 -5.748 -0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.090 -5.093 1.254 1.00 0.00 H new ATOM 127 N PRO A 12 -8.785 -5.155 -4.332 1.00 0.00 N ATOM 128 CA PRO A 12 -8.495 -4.843 -5.735 1.00 0.00 C ATOM 129 C PRO A 12 -7.325 -3.878 -5.885 1.00 0.00 C ATOM 130 O PRO A 12 -6.614 -3.900 -6.890 1.00 0.00 O ATOM 131 CB PRO A 12 -9.791 -4.193 -6.228 1.00 0.00 C ATOM 132 CG PRO A 12 -10.423 -3.631 -5.002 1.00 0.00 C ATOM 133 CD PRO A 12 -10.056 -4.565 -3.881 1.00 0.00 C ATOM 0 HA PRO A 12 -8.205 -5.730 -6.298 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.588 -3.413 -6.962 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.442 -4.923 -6.710 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.061 -2.622 -4.804 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.505 -3.565 -5.116 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.940 -4.033 -2.937 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.820 -5.327 -3.726 1.00 0.00 H new ATOM 141 N PHE A 13 -7.128 -3.032 -4.879 1.00 0.00 N ATOM 142 CA PHE A 13 -6.043 -2.058 -4.899 1.00 0.00 C ATOM 143 C PHE A 13 -4.823 -2.588 -4.152 1.00 0.00 C ATOM 144 O PHE A 13 -4.952 -3.274 -3.138 1.00 0.00 O ATOM 145 CB PHE A 13 -6.503 -0.738 -4.277 1.00 0.00 C ATOM 146 CG PHE A 13 -7.815 -0.246 -4.816 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.858 0.566 -5.938 1.00 0.00 C ATOM 148 CD2 PHE A 13 -9.007 -0.595 -4.200 1.00 0.00 C ATOM 149 CE1 PHE A 13 -9.065 1.020 -6.437 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.216 -0.145 -4.695 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.245 0.665 -5.813 1.00 0.00 C ATOM 0 H PHE A 13 -7.706 -3.001 -4.039 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.763 -1.884 -5.938 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.587 -0.864 -3.198 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.740 0.021 -4.451 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.938 0.848 -6.429 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.990 -1.226 -3.323 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.085 1.651 -7.313 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.138 -0.427 -4.208 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.189 1.020 -6.199 1.00 0.00 H new ATOM 161 N ARG A 14 -3.639 -2.265 -4.662 1.00 0.00 N ATOM 162 CA ARG A 14 -2.395 -2.710 -4.045 1.00 0.00 C ATOM 163 C ARG A 14 -1.260 -1.734 -4.344 1.00 0.00 C ATOM 164 O ARG A 14 -1.123 -1.250 -5.468 1.00 0.00 O ATOM 165 CB ARG A 14 -2.024 -4.108 -4.543 1.00 0.00 C ATOM 166 CG ARG A 14 -1.096 -4.863 -3.606 1.00 0.00 C ATOM 167 CD ARG A 14 -0.492 -6.083 -4.283 1.00 0.00 C ATOM 168 NE ARG A 14 -1.517 -6.966 -4.834 1.00 0.00 N ATOM 169 CZ ARG A 14 -1.290 -7.836 -5.812 1.00 0.00 C ATOM 170 NH1 ARG A 14 -0.080 -7.940 -6.343 1.00 0.00 N ATOM 171 NH2 ARG A 14 -2.274 -8.605 -6.260 1.00 0.00 N ATOM 0 H ARG A 14 -3.515 -1.697 -5.500 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.547 -2.745 -2.966 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.936 -4.688 -4.683 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.548 -4.022 -5.520 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.299 -4.200 -3.270 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.647 -5.174 -2.719 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.177 -5.761 -5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.113 -6.635 -3.564 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.459 -6.912 -4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.679 -7.351 -6.001 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.092 -8.609 -7.094 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.206 -8.529 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.098 -9.272 -7.011 1.00 0.00 H new ATOM 185 N CYS A 15 -0.450 -1.449 -3.330 1.00 0.00 N ATOM 186 CA CYS A 15 0.672 -0.530 -3.483 1.00 0.00 C ATOM 187 C CYS A 15 1.929 -1.275 -3.925 1.00 0.00 C ATOM 188 O CYS A 15 2.512 -2.039 -3.157 1.00 0.00 O ATOM 189 CB CYS A 15 0.939 0.206 -2.168 1.00 0.00 C ATOM 190 SG CYS A 15 2.330 1.380 -2.242 1.00 0.00 S ATOM 0 H CYS A 15 -0.549 -1.841 -2.394 1.00 0.00 H new ATOM 0 HA CYS A 15 0.411 0.197 -4.252 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.038 0.745 -1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.138 -0.528 -1.387 1.00 0.00 H new ATOM 0 HG CYS A 15 2.191 2.153 -3.278 1.00 0.00 H new ATOM 195 N ASP A 16 2.338 -1.046 -5.168 1.00 0.00 N ATOM 196 CA ASP A 16 3.526 -1.694 -5.713 1.00 0.00 C ATOM 197 C ASP A 16 4.793 -0.975 -5.260 1.00 0.00 C ATOM 198 O ASP A 16 5.727 -0.787 -6.040 1.00 0.00 O ATOM 199 CB ASP A 16 3.461 -1.724 -7.241 1.00 0.00 C ATOM 200 CG ASP A 16 2.789 -2.977 -7.767 1.00 0.00 C ATOM 201 OD1 ASP A 16 2.764 -3.989 -7.036 1.00 0.00 O ATOM 202 OD2 ASP A 16 2.287 -2.945 -8.910 1.00 0.00 O ATOM 0 H ASP A 16 1.865 -0.417 -5.817 1.00 0.00 H new ATOM 0 HA ASP A 16 3.556 -2.717 -5.338 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.918 -0.848 -7.596 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.471 -1.659 -7.646 1.00 0.00 H new ATOM 207 N THR A 17 4.819 -0.574 -3.993 1.00 0.00 N ATOM 208 CA THR A 17 5.969 0.126 -3.436 1.00 0.00 C ATOM 209 C THR A 17 6.397 -0.490 -2.108 1.00 0.00 C ATOM 210 O THR A 17 7.569 -0.812 -1.911 1.00 0.00 O ATOM 211 CB THR A 17 5.668 1.621 -3.222 1.00 0.00 C ATOM 212 OG1 THR A 17 5.140 2.191 -4.425 1.00 0.00 O ATOM 213 CG2 THR A 17 6.924 2.372 -2.807 1.00 0.00 C ATOM 0 H THR A 17 4.056 -0.722 -3.333 1.00 0.00 H new ATOM 0 HA THR A 17 6.779 0.026 -4.158 1.00 0.00 H new ATOM 0 HB THR A 17 4.931 1.710 -2.424 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.949 3.141 -4.280 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.687 3.426 -2.662 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.307 1.954 -1.876 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.680 2.275 -3.586 1.00 0.00 H new ATOM 221 N CYS A 18 5.440 -0.650 -1.200 1.00 0.00 N ATOM 222 CA CYS A 18 5.718 -1.227 0.110 1.00 0.00 C ATOM 223 C CYS A 18 4.924 -2.514 0.316 1.00 0.00 C ATOM 224 O CYS A 18 4.853 -3.040 1.427 1.00 0.00 O ATOM 225 CB CYS A 18 5.380 -0.224 1.214 1.00 0.00 C ATOM 226 SG CYS A 18 3.625 0.264 1.264 1.00 0.00 S ATOM 0 H CYS A 18 4.465 -0.388 -1.347 1.00 0.00 H new ATOM 0 HA CYS A 18 6.781 -1.464 0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.654 -0.654 2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.991 0.669 1.078 1.00 0.00 H new ATOM 0 HG CYS A 18 3.242 0.628 0.076 1.00 0.00 H new ATOM 231 N ASP A 19 4.330 -3.015 -0.761 1.00 0.00 N ATOM 232 CA ASP A 19 3.542 -4.241 -0.699 1.00 0.00 C ATOM 233 C ASP A 19 2.336 -4.066 0.218 1.00 0.00 C ATOM 234 O ASP A 19 2.136 -4.841 1.153 1.00 0.00 O ATOM 235 CB ASP A 19 4.407 -5.404 -0.210 1.00 0.00 C ATOM 236 CG ASP A 19 3.781 -6.753 -0.501 1.00 0.00 C ATOM 237 OD1 ASP A 19 2.808 -7.118 0.192 1.00 0.00 O ATOM 238 OD2 ASP A 19 4.263 -7.444 -1.422 1.00 0.00 O ATOM 0 H ASP A 19 4.379 -2.591 -1.688 1.00 0.00 H new ATOM 0 HA ASP A 19 3.182 -4.464 -1.703 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.386 -5.350 -0.687 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.569 -5.306 0.863 1.00 0.00 H new ATOM 243 N LYS A 20 1.534 -3.042 -0.056 1.00 0.00 N ATOM 244 CA LYS A 20 0.347 -2.764 0.743 1.00 0.00 C ATOM 245 C LYS A 20 -0.920 -2.919 -0.092 1.00 0.00 C ATOM 246 O LYS A 20 -0.855 -3.215 -1.285 1.00 0.00 O ATOM 247 CB LYS A 20 0.418 -1.351 1.325 1.00 0.00 C ATOM 248 CG LYS A 20 1.041 -1.292 2.709 1.00 0.00 C ATOM 249 CD LYS A 20 0.687 0.000 3.426 1.00 0.00 C ATOM 250 CE LYS A 20 1.048 -0.066 4.902 1.00 0.00 C ATOM 251 NZ LYS A 20 1.289 1.288 5.474 1.00 0.00 N ATOM 0 H LYS A 20 1.685 -2.391 -0.826 1.00 0.00 H new ATOM 0 HA LYS A 20 0.313 -3.485 1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.994 -0.718 0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.589 -0.935 1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.699 -2.142 3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.124 -1.377 2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.212 0.833 2.959 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.380 0.196 3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.243 -0.555 5.451 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.940 -0.679 5.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.532 1.201 6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.074 1.745 4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.430 1.865 5.374 1.00 0.00 H new ATOM 265 N SER A 21 -2.070 -2.715 0.542 1.00 0.00 N ATOM 266 CA SER A 21 -3.352 -2.834 -0.143 1.00 0.00 C ATOM 267 C SER A 21 -4.425 -2.015 0.567 1.00 0.00 C ATOM 268 O SER A 21 -4.419 -1.891 1.792 1.00 0.00 O ATOM 269 CB SER A 21 -3.780 -4.301 -0.218 1.00 0.00 C ATOM 270 OG SER A 21 -3.607 -4.947 1.032 1.00 0.00 O ATOM 0 H SER A 21 -2.140 -2.467 1.529 1.00 0.00 H new ATOM 0 HA SER A 21 -3.233 -2.446 -1.155 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.825 -4.363 -0.522 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.195 -4.815 -0.981 1.00 0.00 H new ATOM 0 HG SER A 21 -3.889 -5.883 0.959 1.00 0.00 H new ATOM 276 N PHE A 22 -5.346 -1.456 -0.212 1.00 0.00 N ATOM 277 CA PHE A 22 -6.426 -0.648 0.341 1.00 0.00 C ATOM 278 C PHE A 22 -7.775 -1.079 -0.228 1.00 0.00 C ATOM 279 O PHE A 22 -7.844 -1.947 -1.098 1.00 0.00 O ATOM 280 CB PHE A 22 -6.186 0.834 0.045 1.00 0.00 C ATOM 281 CG PHE A 22 -4.898 1.357 0.614 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.679 0.890 0.148 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.906 2.317 1.613 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.493 1.370 0.670 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.722 2.800 2.139 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.514 2.327 1.666 1.00 0.00 C ATOM 0 H PHE A 22 -5.366 -1.548 -1.228 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.442 -0.798 1.420 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.185 0.985 -1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.015 1.416 0.448 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.656 0.143 -0.632 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.848 2.692 1.985 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.550 0.997 0.299 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.742 3.547 2.919 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.588 2.704 2.074 1.00 0.00 H new ATOM 296 N ARG A 23 -8.844 -0.467 0.270 1.00 0.00 N ATOM 297 CA ARG A 23 -10.191 -0.788 -0.186 1.00 0.00 C ATOM 298 C ARG A 23 -10.720 0.295 -1.122 1.00 0.00 C ATOM 299 O ARG A 23 -11.443 0.006 -2.075 1.00 0.00 O ATOM 300 CB ARG A 23 -11.132 -0.950 1.008 1.00 0.00 C ATOM 301 CG ARG A 23 -10.564 -1.819 2.118 1.00 0.00 C ATOM 302 CD ARG A 23 -11.638 -2.223 3.115 1.00 0.00 C ATOM 303 NE ARG A 23 -12.702 -3.002 2.487 1.00 0.00 N ATOM 304 CZ ARG A 23 -13.501 -3.827 3.155 1.00 0.00 C ATOM 305 NH1 ARG A 23 -13.357 -3.980 4.464 1.00 0.00 N ATOM 306 NH2 ARG A 23 -14.447 -4.501 2.513 1.00 0.00 N ATOM 0 H ARG A 23 -8.803 0.254 0.990 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.147 -1.729 -0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.365 0.035 1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.071 -1.383 0.664 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.112 -2.712 1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.771 -1.278 2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.187 -2.806 3.917 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.064 -1.329 3.571 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.839 -2.907 1.481 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.631 -3.464 4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.972 -4.614 4.974 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.561 -4.386 1.506 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.060 -5.134 3.027 1.00 0.00 H new ATOM 320 N GLN A 24 -10.356 1.542 -0.841 1.00 0.00 N ATOM 321 CA GLN A 24 -10.796 2.668 -1.657 1.00 0.00 C ATOM 322 C GLN A 24 -9.663 3.172 -2.545 1.00 0.00 C ATOM 323 O GLN A 24 -8.555 3.425 -2.071 1.00 0.00 O ATOM 324 CB GLN A 24 -11.305 3.802 -0.766 1.00 0.00 C ATOM 325 CG GLN A 24 -12.236 3.336 0.341 1.00 0.00 C ATOM 326 CD GLN A 24 -12.686 4.469 1.242 1.00 0.00 C ATOM 327 OE1 GLN A 24 -12.094 5.549 1.243 1.00 0.00 O ATOM 328 NE2 GLN A 24 -13.739 4.229 2.014 1.00 0.00 N ATOM 0 H GLN A 24 -9.758 1.798 -0.055 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.609 2.325 -2.297 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.452 4.313 -0.320 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.827 4.532 -1.384 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.111 2.860 -0.102 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.731 2.579 0.941 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.199 3.319 1.981 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.088 4.954 2.640 1.00 0.00 H new ATOM 337 N ARG A 25 -9.949 3.316 -3.835 1.00 0.00 N ATOM 338 CA ARG A 25 -8.953 3.788 -4.790 1.00 0.00 C ATOM 339 C ARG A 25 -8.320 5.093 -4.315 1.00 0.00 C ATOM 340 O ARG A 25 -7.145 5.354 -4.571 1.00 0.00 O ATOM 341 CB ARG A 25 -9.590 3.990 -6.166 1.00 0.00 C ATOM 342 CG ARG A 25 -8.579 4.209 -7.279 1.00 0.00 C ATOM 343 CD ARG A 25 -9.265 4.518 -8.601 1.00 0.00 C ATOM 344 NE ARG A 25 -8.306 4.667 -9.693 1.00 0.00 N ATOM 345 CZ ARG A 25 -7.753 3.640 -10.330 1.00 0.00 C ATOM 346 NH1 ARG A 25 -8.063 2.398 -9.986 1.00 0.00 N ATOM 347 NH2 ARG A 25 -6.889 3.856 -11.314 1.00 0.00 N ATOM 0 H ARG A 25 -10.862 3.113 -4.243 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.172 3.031 -4.866 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.199 3.119 -6.406 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.262 4.847 -6.124 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.914 5.030 -7.012 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.958 3.320 -7.389 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.967 3.719 -8.841 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.847 5.434 -8.502 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.047 5.610 -9.982 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.727 2.229 -9.231 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.637 1.612 -10.477 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.649 4.811 -11.582 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.465 3.067 -11.803 1.00 0.00 H new ATOM 361 N SER A 26 -9.108 5.908 -3.621 1.00 0.00 N ATOM 362 CA SER A 26 -8.626 7.188 -3.114 1.00 0.00 C ATOM 363 C SER A 26 -7.677 6.983 -1.938 1.00 0.00 C ATOM 364 O SER A 26 -6.878 7.860 -1.611 1.00 0.00 O ATOM 365 CB SER A 26 -9.803 8.067 -2.686 1.00 0.00 C ATOM 366 OG SER A 26 -9.389 9.405 -2.472 1.00 0.00 O ATOM 0 H SER A 26 -10.082 5.705 -3.397 1.00 0.00 H new ATOM 0 HA SER A 26 -8.082 7.687 -3.916 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.578 8.041 -3.452 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.245 7.669 -1.772 1.00 0.00 H new ATOM 0 HG SER A 26 -10.160 9.946 -2.201 1.00 0.00 H new ATOM 372 N ALA A 27 -7.770 5.818 -1.305 1.00 0.00 N ATOM 373 CA ALA A 27 -6.919 5.496 -0.167 1.00 0.00 C ATOM 374 C ALA A 27 -5.543 5.024 -0.626 1.00 0.00 C ATOM 375 O ALA A 27 -4.539 5.257 0.047 1.00 0.00 O ATOM 376 CB ALA A 27 -7.579 4.436 0.703 1.00 0.00 C ATOM 0 H ALA A 27 -8.427 5.081 -1.562 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.785 6.403 0.423 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.932 4.205 1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.536 4.809 1.069 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.743 3.533 0.115 1.00 0.00 H new ATOM 382 N LEU A 28 -5.505 4.359 -1.776 1.00 0.00 N ATOM 383 CA LEU A 28 -4.251 3.853 -2.325 1.00 0.00 C ATOM 384 C LEU A 28 -3.586 4.898 -3.215 1.00 0.00 C ATOM 385 O LEU A 28 -2.397 5.179 -3.076 1.00 0.00 O ATOM 386 CB LEU A 28 -4.502 2.572 -3.122 1.00 0.00 C ATOM 387 CG LEU A 28 -3.491 2.261 -4.228 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.341 1.430 -3.681 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.170 1.541 -5.384 1.00 0.00 C ATOM 0 H LEU A 28 -6.327 4.158 -2.346 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.581 3.631 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.520 1.733 -2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.493 2.635 -3.571 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.087 3.202 -4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.632 1.218 -4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.838 1.983 -2.887 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.727 0.492 -3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.436 1.328 -6.161 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.602 0.606 -5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.959 2.173 -5.793 1.00 0.00 H new ATOM 401 N ASN A 29 -4.363 5.471 -4.128 1.00 0.00 N ATOM 402 CA ASN A 29 -3.850 6.487 -5.040 1.00 0.00 C ATOM 403 C ASN A 29 -3.158 7.609 -4.271 1.00 0.00 C ATOM 404 O ASN A 29 -2.268 8.278 -4.796 1.00 0.00 O ATOM 405 CB ASN A 29 -4.986 7.060 -5.890 1.00 0.00 C ATOM 406 CG ASN A 29 -5.236 6.248 -7.145 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.406 5.429 -7.544 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.383 6.470 -7.775 1.00 0.00 N ATOM 0 H ASN A 29 -5.350 5.249 -4.256 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.118 6.015 -5.695 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.899 7.095 -5.295 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.747 8.087 -6.167 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.606 5.953 -8.625 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.041 7.158 -7.409 1.00 0.00 H new ATOM 415 N SER A 30 -3.574 7.808 -3.025 1.00 0.00 N ATOM 416 CA SER A 30 -2.998 8.851 -2.184 1.00 0.00 C ATOM 417 C SER A 30 -1.818 8.311 -1.382 1.00 0.00 C ATOM 418 O SER A 30 -0.813 8.998 -1.195 1.00 0.00 O ATOM 419 CB SER A 30 -4.058 9.416 -1.236 1.00 0.00 C ATOM 420 OG SER A 30 -3.548 10.511 -0.495 1.00 0.00 O ATOM 0 H SER A 30 -4.308 7.261 -2.575 1.00 0.00 H new ATOM 0 HA SER A 30 -2.639 9.650 -2.833 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.929 9.734 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.393 8.635 -0.553 1.00 0.00 H new ATOM 0 HG SER A 30 -4.245 10.855 0.102 1.00 0.00 H new ATOM 426 N HIS A 31 -1.947 7.076 -0.909 1.00 0.00 N ATOM 427 CA HIS A 31 -0.892 6.442 -0.127 1.00 0.00 C ATOM 428 C HIS A 31 0.401 6.350 -0.932 1.00 0.00 C ATOM 429 O HIS A 31 1.492 6.551 -0.398 1.00 0.00 O ATOM 430 CB HIS A 31 -1.328 5.047 0.321 1.00 0.00 C ATOM 431 CG HIS A 31 -0.197 4.191 0.802 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.282 4.232 2.094 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.551 3.266 0.155 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.276 3.371 2.221 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.459 2.771 1.058 1.00 0.00 N ATOM 0 H HIS A 31 -2.772 6.494 -1.054 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.708 7.057 0.754 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.064 5.144 1.119 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.824 4.546 -0.510 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.452 2.972 -0.880 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.843 3.189 3.122 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.160 2.057 0.863 1.00 0.00 H new ATOM 443 N ARG A 32 0.270 6.044 -2.219 1.00 0.00 N ATOM 444 CA ARG A 32 1.427 5.923 -3.097 1.00 0.00 C ATOM 445 C ARG A 32 2.196 7.239 -3.168 1.00 0.00 C ATOM 446 O ARG A 32 3.382 7.260 -3.495 1.00 0.00 O ATOM 447 CB ARG A 32 0.988 5.500 -4.500 1.00 0.00 C ATOM 448 CG ARG A 32 0.228 4.184 -4.529 1.00 0.00 C ATOM 449 CD ARG A 32 0.418 3.461 -5.853 1.00 0.00 C ATOM 450 NE ARG A 32 1.822 3.152 -6.112 1.00 0.00 N ATOM 451 CZ ARG A 32 2.248 2.532 -7.206 1.00 0.00 C ATOM 452 NH1 ARG A 32 1.384 2.156 -8.139 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.542 2.286 -7.370 1.00 0.00 N ATOM 0 H ARG A 32 -0.626 5.875 -2.676 1.00 0.00 H new ATOM 0 HA ARG A 32 2.086 5.159 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.360 6.282 -4.926 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.868 5.416 -5.137 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.570 3.547 -3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.833 4.371 -4.364 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.161 2.538 -5.848 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.027 4.078 -6.662 1.00 0.00 H new ATOM 0 HE ARG A 32 2.513 3.428 -5.414 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.389 2.343 -8.017 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.715 1.680 -8.978 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.210 2.573 -6.655 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.868 1.810 -8.211 1.00 0.00 H new ATOM 467 N MET A 33 1.510 8.336 -2.860 1.00 0.00 N ATOM 468 CA MET A 33 2.129 9.656 -2.888 1.00 0.00 C ATOM 469 C MET A 33 3.189 9.784 -1.799 1.00 0.00 C ATOM 470 O MET A 33 4.282 10.296 -2.041 1.00 0.00 O ATOM 471 CB MET A 33 1.067 10.744 -2.713 1.00 0.00 C ATOM 472 CG MET A 33 -0.045 10.680 -3.747 1.00 0.00 C ATOM 473 SD MET A 33 -1.252 12.005 -3.551 1.00 0.00 S ATOM 474 CE MET A 33 -1.920 12.103 -5.210 1.00 0.00 C ATOM 0 H MET A 33 0.527 8.336 -2.589 1.00 0.00 H new ATOM 0 HA MET A 33 2.613 9.782 -3.857 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.632 10.658 -1.717 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.547 11.721 -2.768 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.389 10.734 -4.745 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.552 9.718 -3.671 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.682 12.881 -5.250 1.00 0.00 H new ATOM 0 HE2 MET A 33 -1.120 12.342 -5.911 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.365 11.145 -5.480 1.00 0.00 H new ATOM 484 N ILE A 34 2.858 9.316 -0.600 1.00 0.00 N ATOM 485 CA ILE A 34 3.783 9.377 0.525 1.00 0.00 C ATOM 486 C ILE A 34 5.148 8.812 0.146 1.00 0.00 C ATOM 487 O ILE A 34 6.173 9.210 0.702 1.00 0.00 O ATOM 488 CB ILE A 34 3.241 8.605 1.742 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.619 7.126 1.645 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.731 8.767 1.842 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.780 6.229 2.528 1.00 0.00 C ATOM 0 H ILE A 34 1.957 8.891 -0.383 1.00 0.00 H new ATOM 0 HA ILE A 34 3.888 10.429 0.790 1.00 0.00 H new ATOM 0 HB ILE A 34 3.691 9.017 2.645 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.518 6.801 0.610 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.669 7.009 1.915 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.362 8.216 2.707 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.485 9.823 1.953 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.263 8.378 0.938 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.103 5.195 2.408 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.900 6.528 3.569 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.731 6.317 2.244 1.00 0.00 H new ATOM 503 N HIS A 35 5.155 7.884 -0.805 1.00 0.00 N ATOM 504 CA HIS A 35 6.395 7.265 -1.261 1.00 0.00 C ATOM 505 C HIS A 35 7.112 8.162 -2.265 1.00 0.00 C ATOM 506 O HIS A 35 8.338 8.277 -2.247 1.00 0.00 O ATOM 507 CB HIS A 35 6.108 5.902 -1.891 1.00 0.00 C ATOM 508 CG HIS A 35 5.468 4.929 -0.949 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.941 4.693 0.325 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.385 4.132 -1.100 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.177 3.791 0.915 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.225 3.435 0.072 1.00 0.00 N ATOM 0 H HIS A 35 4.316 7.544 -1.275 1.00 0.00 H new ATOM 0 HA HIS A 35 7.043 7.127 -0.396 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.458 6.040 -2.755 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.042 5.478 -2.260 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.753 5.144 0.746 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.762 4.058 -1.979 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.309 3.410 1.917 1.00 0.00 H new