USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=9 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl 172:sc= -0.0362 (180deg=-0.171) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= -1.11 USER MOD Set 2.2: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 18 CYS SG : rot -47:sc= -1.64 USER MOD Set 2.4: A 31 HIS : no HE2:sc= -4.28 K(o=-7.3,f=-14!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -0.248 K(o=-7.3,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.019) 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=-0.00326 K(o=-0.0033,f=-2.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.11 K(o=-1.1,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.748 -7.300 -1.745 1.00 0.00 N ATOM 106 CA LYS A 11 -8.344 -6.077 -2.271 1.00 0.00 C ATOM 107 C LYS A 11 -7.853 -5.798 -3.687 1.00 0.00 C ATOM 108 O LYS A 11 -6.755 -6.195 -4.079 1.00 0.00 O ATOM 109 CB LYS A 11 -8.013 -4.892 -1.361 1.00 0.00 C ATOM 110 CG LYS A 11 -8.344 -5.136 0.101 1.00 0.00 C ATOM 111 CD LYS A 11 -9.794 -5.553 0.282 1.00 0.00 C ATOM 112 CE LYS A 11 -10.737 -4.636 -0.481 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.135 -4.734 0.022 1.00 0.00 N ATOM 0 HA LYS A 11 -9.425 -6.213 -2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.951 -4.661 -1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.560 -4.015 -1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.689 -5.911 0.499 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.151 -4.230 0.675 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.924 -6.579 -0.063 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.048 -5.538 1.342 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.391 -3.606 -0.394 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.714 -4.891 -1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.733 -4.045 -0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.498 -5.694 -0.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.152 -4.531 1.042 1.00 0.00 H new ATOM 127 N PRO A 12 -8.681 -5.096 -4.475 1.00 0.00 N ATOM 128 CA PRO A 12 -8.351 -4.746 -5.859 1.00 0.00 C ATOM 129 C PRO A 12 -7.235 -3.710 -5.945 1.00 0.00 C ATOM 130 O PRO A 12 -6.617 -3.534 -6.995 1.00 0.00 O ATOM 131 CB PRO A 12 -9.660 -4.167 -6.401 1.00 0.00 C ATOM 132 CG PRO A 12 -10.379 -3.663 -5.197 1.00 0.00 C ATOM 133 CD PRO A 12 -10.005 -4.590 -4.074 1.00 0.00 C ATOM 0 HA PRO A 12 -7.985 -5.606 -6.420 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.472 -3.365 -7.115 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.243 -4.927 -6.921 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.088 -2.637 -4.970 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.457 -3.661 -5.359 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.963 -4.067 -3.119 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.727 -5.399 -3.963 1.00 0.00 H new ATOM 141 N PHE A 13 -6.982 -3.027 -4.833 1.00 0.00 N ATOM 142 CA PHE A 13 -5.940 -2.008 -4.783 1.00 0.00 C ATOM 143 C PHE A 13 -4.715 -2.519 -4.032 1.00 0.00 C ATOM 144 O PHE A 13 -4.835 -3.144 -2.978 1.00 0.00 O ATOM 145 CB PHE A 13 -6.471 -0.739 -4.113 1.00 0.00 C ATOM 146 CG PHE A 13 -7.803 -0.293 -4.643 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.980 -0.763 -4.082 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.879 0.597 -5.702 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.207 -0.355 -4.569 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.104 1.009 -6.193 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.269 0.534 -5.625 1.00 0.00 C ATOM 0 H PHE A 13 -7.484 -3.161 -3.955 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.645 -1.775 -5.806 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.556 -0.913 -3.040 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.747 0.064 -4.250 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.938 -1.456 -3.255 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.971 0.973 -6.149 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.117 -0.731 -4.125 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.149 1.702 -7.020 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.227 0.857 -6.005 1.00 0.00 H new ATOM 161 N ARG A 14 -3.535 -2.250 -4.582 1.00 0.00 N ATOM 162 CA ARG A 14 -2.287 -2.684 -3.966 1.00 0.00 C ATOM 163 C ARG A 14 -1.150 -1.725 -4.307 1.00 0.00 C ATOM 164 O ARG A 14 -1.029 -1.269 -5.445 1.00 0.00 O ATOM 165 CB ARG A 14 -1.931 -4.099 -4.427 1.00 0.00 C ATOM 166 CG ARG A 14 -0.794 -4.728 -3.639 1.00 0.00 C ATOM 167 CD ARG A 14 -0.394 -6.075 -4.218 1.00 0.00 C ATOM 168 NE ARG A 14 -0.039 -5.980 -5.632 1.00 0.00 N ATOM 169 CZ ARG A 14 -0.927 -6.043 -6.618 1.00 0.00 C ATOM 170 NH1 ARG A 14 -2.216 -6.200 -6.345 1.00 0.00 N ATOM 171 NH2 ARG A 14 -0.528 -5.948 -7.879 1.00 0.00 N ATOM 0 H ARG A 14 -3.417 -1.733 -5.454 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.426 -2.686 -2.885 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.814 -4.732 -4.343 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.658 -4.071 -5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.067 -4.059 -3.643 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.096 -4.853 -2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.452 -6.473 -3.658 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.217 -6.780 -4.097 1.00 0.00 H new ATOM 0 HE ARG A 14 0.944 -5.859 -5.875 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.527 -6.273 -5.376 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.896 -6.248 -7.104 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.462 -5.826 -8.093 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.211 -5.997 -8.635 1.00 0.00 H new ATOM 185 N CYS A 15 -0.320 -1.423 -3.315 1.00 0.00 N ATOM 186 CA CYS A 15 0.806 -0.518 -3.508 1.00 0.00 C ATOM 187 C CYS A 15 2.043 -1.281 -3.974 1.00 0.00 C ATOM 188 O CYS A 15 2.555 -2.147 -3.264 1.00 0.00 O ATOM 189 CB CYS A 15 1.114 0.230 -2.209 1.00 0.00 C ATOM 190 SG CYS A 15 2.508 1.396 -2.336 1.00 0.00 S ATOM 0 H CYS A 15 -0.406 -1.792 -2.368 1.00 0.00 H new ATOM 0 HA CYS A 15 0.533 0.203 -4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.224 0.777 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.332 -0.497 -1.427 1.00 0.00 H new ATOM 0 HG CYS A 15 2.094 2.598 -2.064 1.00 0.00 H new ATOM 195 N ASP A 16 2.518 -0.952 -5.170 1.00 0.00 N ATOM 196 CA ASP A 16 3.695 -1.604 -5.731 1.00 0.00 C ATOM 197 C ASP A 16 4.975 -0.972 -5.193 1.00 0.00 C ATOM 198 O ASP A 16 5.943 -0.780 -5.930 1.00 0.00 O ATOM 199 CB ASP A 16 3.673 -1.520 -7.258 1.00 0.00 C ATOM 200 CG ASP A 16 4.810 -2.291 -7.898 1.00 0.00 C ATOM 201 OD1 ASP A 16 5.284 -3.268 -7.282 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.228 -1.917 -9.014 1.00 0.00 O ATOM 0 H ASP A 16 2.106 -0.237 -5.770 1.00 0.00 H new ATOM 0 HA ASP A 16 3.675 -2.652 -5.433 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.723 -1.907 -7.626 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.731 -0.475 -7.562 1.00 0.00 H new ATOM 207 N THR A 17 4.973 -0.649 -3.904 1.00 0.00 N ATOM 208 CA THR A 17 6.132 -0.036 -3.267 1.00 0.00 C ATOM 209 C THR A 17 6.460 -0.722 -1.946 1.00 0.00 C ATOM 210 O THR A 17 7.580 -1.191 -1.740 1.00 0.00 O ATOM 211 CB THR A 17 5.903 1.466 -3.010 1.00 0.00 C ATOM 212 OG1 THR A 17 5.477 2.110 -4.216 1.00 0.00 O ATOM 213 CG2 THR A 17 7.174 2.126 -2.498 1.00 0.00 C ATOM 0 H THR A 17 4.181 -0.802 -3.280 1.00 0.00 H new ATOM 0 HA THR A 17 6.970 -0.156 -3.953 1.00 0.00 H new ATOM 0 HB THR A 17 5.128 1.569 -2.251 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.332 3.064 -4.044 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.989 3.186 -2.324 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.479 1.653 -1.565 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.966 2.013 -3.238 1.00 0.00 H new ATOM 221 N CYS A 18 5.478 -0.778 -1.054 1.00 0.00 N ATOM 222 CA CYS A 18 5.662 -1.407 0.249 1.00 0.00 C ATOM 223 C CYS A 18 4.831 -2.683 0.359 1.00 0.00 C ATOM 224 O CYS A 18 4.729 -3.278 1.431 1.00 0.00 O ATOM 225 CB CYS A 18 5.276 -0.436 1.366 1.00 0.00 C ATOM 226 SG CYS A 18 3.576 0.207 1.239 1.00 0.00 S ATOM 0 H CYS A 18 4.545 -0.395 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 18 6.715 -1.670 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.392 -0.939 2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.972 0.403 1.360 1.00 0.00 H new ATOM 0 HG CYS A 18 3.347 0.589 0.018 1.00 0.00 H new ATOM 231 N ASP A 19 4.242 -3.096 -0.757 1.00 0.00 N ATOM 232 CA ASP A 19 3.421 -4.301 -0.788 1.00 0.00 C ATOM 233 C ASP A 19 2.194 -4.146 0.105 1.00 0.00 C ATOM 234 O ASP A 19 1.854 -5.046 0.873 1.00 0.00 O ATOM 235 CB ASP A 19 4.241 -5.513 -0.342 1.00 0.00 C ATOM 236 CG ASP A 19 4.987 -6.162 -1.492 1.00 0.00 C ATOM 237 OD1 ASP A 19 4.324 -6.615 -2.449 1.00 0.00 O ATOM 238 OD2 ASP A 19 6.233 -6.217 -1.435 1.00 0.00 O ATOM 0 H ASP A 19 4.318 -2.614 -1.653 1.00 0.00 H new ATOM 0 HA ASP A 19 3.085 -4.456 -1.813 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.954 -5.204 0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.579 -6.247 0.118 1.00 0.00 H new ATOM 243 N LYS A 20 1.534 -2.998 0.000 1.00 0.00 N ATOM 244 CA LYS A 20 0.344 -2.723 0.797 1.00 0.00 C ATOM 245 C LYS A 20 -0.920 -2.872 -0.044 1.00 0.00 C ATOM 246 O LYS A 20 -0.851 -3.129 -1.246 1.00 0.00 O ATOM 247 CB LYS A 20 0.414 -1.313 1.386 1.00 0.00 C ATOM 248 CG LYS A 20 1.035 -1.262 2.771 1.00 0.00 C ATOM 249 CD LYS A 20 0.725 0.049 3.474 1.00 0.00 C ATOM 250 CE LYS A 20 0.974 -0.048 4.971 1.00 0.00 C ATOM 251 NZ LYS A 20 2.423 0.044 5.300 1.00 0.00 N ATOM 0 H LYS A 20 1.803 -2.242 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 20 0.306 -3.448 1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.991 -0.676 0.715 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.593 -0.898 1.433 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.662 -2.093 3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.115 -1.386 2.691 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.341 0.843 3.053 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.315 0.322 3.294 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.435 0.750 5.481 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.576 -0.991 5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.550 -0.026 6.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.935 -0.732 4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.798 0.955 4.966 1.00 0.00 H new ATOM 265 N SER A 21 -2.073 -2.708 0.596 1.00 0.00 N ATOM 266 CA SER A 21 -3.353 -2.826 -0.093 1.00 0.00 C ATOM 267 C SER A 21 -4.431 -2.014 0.619 1.00 0.00 C ATOM 268 O SER A 21 -4.417 -1.880 1.843 1.00 0.00 O ATOM 269 CB SER A 21 -3.777 -4.294 -0.177 1.00 0.00 C ATOM 270 OG SER A 21 -3.607 -4.946 1.070 1.00 0.00 O ATOM 0 H SER A 21 -2.147 -2.493 1.590 1.00 0.00 H new ATOM 0 HA SER A 21 -3.232 -2.431 -1.102 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.821 -4.357 -0.485 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.188 -4.803 -0.940 1.00 0.00 H new ATOM 0 HG SER A 21 -3.886 -5.882 0.991 1.00 0.00 H new ATOM 276 N PHE A 22 -5.364 -1.472 -0.157 1.00 0.00 N ATOM 277 CA PHE A 22 -6.449 -0.672 0.398 1.00 0.00 C ATOM 278 C PHE A 22 -7.794 -1.107 -0.175 1.00 0.00 C ATOM 279 O PHE A 22 -7.864 -2.022 -0.997 1.00 0.00 O ATOM 280 CB PHE A 22 -6.215 0.813 0.110 1.00 0.00 C ATOM 281 CG PHE A 22 -4.921 1.334 0.666 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.708 0.863 0.190 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.917 2.296 1.663 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.515 1.341 0.700 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.728 2.778 2.177 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.526 2.300 1.694 1.00 0.00 C ATOM 0 H PHE A 22 -5.390 -1.572 -1.172 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.467 -0.828 1.477 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.228 0.972 -0.968 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.040 1.390 0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.694 0.114 -0.588 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.855 2.674 2.043 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.576 0.965 0.322 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.739 3.527 2.955 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.595 2.676 2.093 1.00 0.00 H new ATOM 296 N ARG A 23 -8.860 -0.445 0.263 1.00 0.00 N ATOM 297 CA ARG A 23 -10.204 -0.764 -0.204 1.00 0.00 C ATOM 298 C ARG A 23 -10.741 0.342 -1.108 1.00 0.00 C ATOM 299 O ARG A 23 -11.420 0.072 -2.098 1.00 0.00 O ATOM 300 CB ARG A 23 -11.145 -0.970 0.984 1.00 0.00 C ATOM 301 CG ARG A 23 -10.643 -1.994 1.988 1.00 0.00 C ATOM 302 CD ARG A 23 -11.780 -2.554 2.828 1.00 0.00 C ATOM 303 NE ARG A 23 -12.091 -1.698 3.970 1.00 0.00 N ATOM 304 CZ ARG A 23 -12.930 -2.043 4.940 1.00 0.00 C ATOM 305 NH1 ARG A 23 -13.540 -3.220 4.907 1.00 0.00 N ATOM 306 NH2 ARG A 23 -13.162 -1.209 5.946 1.00 0.00 N ATOM 0 H ARG A 23 -8.819 0.316 0.941 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.152 -1.688 -0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.289 -0.016 1.492 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.121 -1.285 0.614 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.144 -2.807 1.461 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.901 -1.533 2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.668 -2.666 2.207 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.512 -3.549 3.183 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.639 -0.785 4.026 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.365 -3.863 4.135 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.184 -3.482 5.654 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.696 -0.302 5.975 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.807 -1.475 6.691 1.00 0.00 H new ATOM 320 N GLN A 24 -10.434 1.587 -0.758 1.00 0.00 N ATOM 321 CA GLN A 24 -10.888 2.733 -1.537 1.00 0.00 C ATOM 322 C GLN A 24 -9.786 3.229 -2.468 1.00 0.00 C ATOM 323 O GLN A 24 -8.650 3.439 -2.044 1.00 0.00 O ATOM 324 CB GLN A 24 -11.333 3.863 -0.607 1.00 0.00 C ATOM 325 CG GLN A 24 -12.208 3.395 0.544 1.00 0.00 C ATOM 326 CD GLN A 24 -13.661 3.227 0.143 1.00 0.00 C ATOM 327 OE1 GLN A 24 -13.968 2.940 -1.014 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.564 3.406 1.100 1.00 0.00 N ATOM 0 H GLN A 24 -9.873 1.828 0.059 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.736 2.416 -2.144 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.450 4.359 -0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.878 4.607 -1.188 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.827 2.446 0.922 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.141 4.113 1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.265 3.643 2.046 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.557 3.306 0.889 1.00 0.00 H new ATOM 337 N ARG A 25 -10.131 3.413 -3.738 1.00 0.00 N ATOM 338 CA ARG A 25 -9.171 3.882 -4.730 1.00 0.00 C ATOM 339 C ARG A 25 -8.498 5.171 -4.267 1.00 0.00 C ATOM 340 O ARG A 25 -7.322 5.404 -4.546 1.00 0.00 O ATOM 341 CB ARG A 25 -9.864 4.110 -6.074 1.00 0.00 C ATOM 342 CG ARG A 25 -8.900 4.376 -7.219 1.00 0.00 C ATOM 343 CD ARG A 25 -9.582 4.218 -8.569 1.00 0.00 C ATOM 344 NE ARG A 25 -8.725 4.650 -9.669 1.00 0.00 N ATOM 345 CZ ARG A 25 -8.919 4.297 -10.935 1.00 0.00 C ATOM 346 NH1 ARG A 25 -9.937 3.511 -11.259 1.00 0.00 N ATOM 347 NH2 ARG A 25 -8.095 4.731 -11.880 1.00 0.00 N ATOM 0 H ARG A 25 -11.068 3.245 -4.104 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.406 3.115 -4.850 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.468 3.235 -6.315 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.548 4.954 -5.982 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.497 5.385 -7.130 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.057 3.688 -7.153 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.860 3.174 -8.715 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.505 4.798 -8.579 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.934 5.256 -9.454 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.573 3.176 -10.535 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.084 3.241 -12.232 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.312 5.336 -11.635 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.245 4.459 -12.852 1.00 0.00 H new ATOM 361 N SER A 26 -9.252 6.006 -3.560 1.00 0.00 N ATOM 362 CA SER A 26 -8.731 7.273 -3.062 1.00 0.00 C ATOM 363 C SER A 26 -7.783 7.047 -1.888 1.00 0.00 C ATOM 364 O SER A 26 -7.019 7.936 -1.513 1.00 0.00 O ATOM 365 CB SER A 26 -9.879 8.190 -2.636 1.00 0.00 C ATOM 366 OG SER A 26 -9.392 9.338 -1.963 1.00 0.00 O ATOM 0 H SER A 26 -10.227 5.828 -3.319 1.00 0.00 H new ATOM 0 HA SER A 26 -8.175 7.750 -3.869 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.450 8.494 -3.513 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.561 7.645 -1.984 1.00 0.00 H new ATOM 0 HG SER A 26 -10.145 9.909 -1.703 1.00 0.00 H new ATOM 372 N ALA A 27 -7.840 5.851 -1.312 1.00 0.00 N ATOM 373 CA ALA A 27 -6.986 5.506 -0.182 1.00 0.00 C ATOM 374 C ALA A 27 -5.610 5.049 -0.653 1.00 0.00 C ATOM 375 O ALA A 27 -4.597 5.333 -0.012 1.00 0.00 O ATOM 376 CB ALA A 27 -7.642 4.424 0.664 1.00 0.00 C ATOM 0 H ALA A 27 -8.469 5.105 -1.609 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.854 6.400 0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.994 4.176 1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.599 4.786 1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.804 3.534 0.055 1.00 0.00 H new ATOM 382 N LEU A 28 -5.579 4.340 -1.776 1.00 0.00 N ATOM 383 CA LEU A 28 -4.326 3.843 -2.333 1.00 0.00 C ATOM 384 C LEU A 28 -3.674 4.892 -3.228 1.00 0.00 C ATOM 385 O LEU A 28 -2.481 5.169 -3.110 1.00 0.00 O ATOM 386 CB LEU A 28 -4.571 2.559 -3.127 1.00 0.00 C ATOM 387 CG LEU A 28 -3.554 2.244 -4.225 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.397 1.433 -3.663 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.222 1.499 -5.372 1.00 0.00 C ATOM 0 H LEU A 28 -6.408 4.096 -2.319 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.650 3.627 -1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.593 1.722 -2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.560 2.620 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.159 3.184 -4.609 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.683 1.218 -4.458 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.903 2.002 -2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.775 0.497 -3.252 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.484 1.283 -6.144 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.644 0.565 -5.002 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.017 2.115 -5.792 1.00 0.00 H new ATOM 401 N ASN A 29 -4.466 5.473 -4.123 1.00 0.00 N ATOM 402 CA ASN A 29 -3.967 6.493 -5.038 1.00 0.00 C ATOM 403 C ASN A 29 -3.255 7.607 -4.275 1.00 0.00 C ATOM 404 O ASN A 29 -2.375 8.277 -4.813 1.00 0.00 O ATOM 405 CB ASN A 29 -5.117 7.078 -5.860 1.00 0.00 C ATOM 406 CG ASN A 29 -5.368 6.299 -7.137 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.603 5.402 -7.491 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.445 6.640 -7.836 1.00 0.00 N ATOM 0 H ASN A 29 -5.456 5.255 -4.234 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.251 6.022 -5.711 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.025 7.084 -5.257 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.892 8.115 -6.108 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.665 6.152 -8.704 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.052 7.390 -7.505 1.00 0.00 H new ATOM 415 N SER A 30 -3.643 7.797 -3.018 1.00 0.00 N ATOM 416 CA SER A 30 -3.045 8.831 -2.181 1.00 0.00 C ATOM 417 C SER A 30 -1.862 8.276 -1.394 1.00 0.00 C ATOM 418 O SER A 30 -0.847 8.950 -1.219 1.00 0.00 O ATOM 419 CB SER A 30 -4.088 9.406 -1.220 1.00 0.00 C ATOM 420 OG SER A 30 -3.472 10.161 -0.192 1.00 0.00 O ATOM 0 H SER A 30 -4.369 7.249 -2.557 1.00 0.00 H new ATOM 0 HA SER A 30 -2.684 9.627 -2.832 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.786 10.037 -1.771 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.669 8.595 -0.781 1.00 0.00 H new ATOM 0 HG SER A 30 -4.159 10.519 0.408 1.00 0.00 H new ATOM 426 N HIS A 31 -2.001 7.042 -0.921 1.00 0.00 N ATOM 427 CA HIS A 31 -0.945 6.394 -0.152 1.00 0.00 C ATOM 428 C HIS A 31 0.339 6.293 -0.971 1.00 0.00 C ATOM 429 O HIS A 31 1.440 6.427 -0.436 1.00 0.00 O ATOM 430 CB HIS A 31 -1.390 5.000 0.293 1.00 0.00 C ATOM 431 CG HIS A 31 -0.257 4.116 0.715 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.244 4.096 2.000 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.473 3.217 0.015 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.233 3.223 2.071 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.392 2.676 0.880 1.00 0.00 N ATOM 0 H HIS A 31 -2.835 6.471 -1.057 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.747 7.003 0.730 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.091 5.099 1.122 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.929 4.521 -0.525 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.096 4.666 2.774 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.355 2.971 -1.030 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.813 2.995 2.953 1.00 0.00 H new ATOM 443 N ARG A 32 0.190 6.056 -2.270 1.00 0.00 N ATOM 444 CA ARG A 32 1.337 5.936 -3.161 1.00 0.00 C ATOM 445 C ARG A 32 2.143 7.231 -3.188 1.00 0.00 C ATOM 446 O ARG A 32 3.348 7.219 -3.438 1.00 0.00 O ATOM 447 CB ARG A 32 0.876 5.580 -4.576 1.00 0.00 C ATOM 448 CG ARG A 32 0.114 4.268 -4.656 1.00 0.00 C ATOM 449 CD ARG A 32 0.304 3.595 -6.006 1.00 0.00 C ATOM 450 NE ARG A 32 1.650 3.048 -6.160 1.00 0.00 N ATOM 451 CZ ARG A 32 2.093 2.491 -7.282 1.00 0.00 C ATOM 452 NH1 ARG A 32 1.301 2.408 -8.343 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.330 2.017 -7.345 1.00 0.00 N ATOM 0 H ARG A 32 -0.714 5.943 -2.729 1.00 0.00 H new ATOM 0 HA ARG A 32 1.976 5.138 -2.783 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.243 6.382 -4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.747 5.525 -5.230 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.453 3.600 -3.864 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.947 4.451 -4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.428 2.795 -6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.112 4.316 -6.801 1.00 0.00 H new ATOM 0 HE ARG A 32 2.284 3.096 -5.363 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.349 2.772 -8.299 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.644 1.980 -9.203 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.942 2.080 -6.532 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.669 1.590 -8.207 1.00 0.00 H new ATOM 467 N MET A 33 1.468 8.347 -2.930 1.00 0.00 N ATOM 468 CA MET A 33 2.122 9.651 -2.924 1.00 0.00 C ATOM 469 C MET A 33 3.206 9.711 -1.853 1.00 0.00 C ATOM 470 O MET A 33 4.316 10.181 -2.105 1.00 0.00 O ATOM 471 CB MET A 33 1.095 10.759 -2.689 1.00 0.00 C ATOM 472 CG MET A 33 0.035 10.846 -3.775 1.00 0.00 C ATOM 473 SD MET A 33 -0.599 12.520 -3.995 1.00 0.00 S ATOM 474 CE MET A 33 -2.227 12.364 -3.264 1.00 0.00 C ATOM 0 H MET A 33 0.470 8.375 -2.723 1.00 0.00 H new ATOM 0 HA MET A 33 2.590 9.799 -3.897 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.607 10.593 -1.729 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.614 11.715 -2.622 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.456 10.494 -4.717 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.790 10.179 -3.526 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.690 13.348 -3.194 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.844 11.715 -3.885 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.138 11.934 -2.267 1.00 0.00 H new ATOM 484 N ILE A 34 2.878 9.232 -0.658 1.00 0.00 N ATOM 485 CA ILE A 34 3.824 9.230 0.451 1.00 0.00 C ATOM 486 C ILE A 34 5.168 8.647 0.026 1.00 0.00 C ATOM 487 O ILE A 34 6.211 8.995 0.580 1.00 0.00 O ATOM 488 CB ILE A 34 3.286 8.428 1.650 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.612 6.943 1.486 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.785 8.634 1.793 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.746 6.036 2.332 1.00 0.00 C ATOM 0 H ILE A 34 1.964 8.840 -0.433 1.00 0.00 H new ATOM 0 HA ILE A 34 3.959 10.269 0.751 1.00 0.00 H new ATOM 0 HB ILE A 34 3.771 8.789 2.557 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.496 6.668 0.438 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.658 6.778 1.745 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.419 8.061 2.645 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.576 9.692 1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.283 8.297 0.886 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.034 4.998 2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.879 6.284 3.385 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.700 6.172 2.057 1.00 0.00 H new ATOM 503 N HIS A 35 5.135 7.759 -0.963 1.00 0.00 N ATOM 504 CA HIS A 35 6.351 7.129 -1.465 1.00 0.00 C ATOM 505 C HIS A 35 7.017 8.001 -2.525 1.00 0.00 C ATOM 506 O HIS A 35 7.436 7.510 -3.575 1.00 0.00 O ATOM 507 CB HIS A 35 6.034 5.751 -2.046 1.00 0.00 C ATOM 508 CG HIS A 35 5.425 4.809 -1.054 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.966 4.574 0.192 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.312 4.042 -1.130 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.214 3.702 0.839 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.204 3.363 0.059 1.00 0.00 N ATOM 0 H HIS A 35 4.280 7.460 -1.432 1.00 0.00 H new ATOM 0 HA HIS A 35 7.042 7.012 -0.630 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.353 5.869 -2.889 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.951 5.311 -2.437 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.635 3.976 -1.969 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.395 3.330 1.837 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.464 2.704 0.300 1.00 0.00 H new