USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 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 170:sc= -1.07 (180deg=-1.37) USER MOD Set 2.1: A 15 CYS SG : rot 90:sc= -1.42 USER MOD Set 2.2: A 17 THR OG1 : rot 95:sc= 0.0068 USER MOD Set 2.3: A 18 CYS SG : rot -48:sc= -1.24 USER MOD Set 2.4: A 20 LYS NZ :NH3+ -157:sc= 0 (180deg=0) USER MOD Set 2.5: A 31 HIS : no HE2:sc= -4.15 K(o=-7.6,f=-13!) USER MOD Set 2.6: A 35 HIS : no HD1:sc= -0.811 K(o=-7.6,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ 146:sc= -1.9 (180deg=-3.9!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0141 K(o=-0.014,f=-1.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.307 K(o=-0.31,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.928 -7.223 -1.659 1.00 0.00 N ATOM 106 CA LYS A 11 -8.452 -6.036 -2.324 1.00 0.00 C ATOM 107 C LYS A 11 -7.794 -5.840 -3.686 1.00 0.00 C ATOM 108 O LYS A 11 -6.668 -6.276 -3.926 1.00 0.00 O ATOM 109 CB LYS A 11 -8.227 -4.797 -1.454 1.00 0.00 C ATOM 110 CG LYS A 11 -8.930 -4.862 -0.109 1.00 0.00 C ATOM 111 CD LYS A 11 -10.344 -5.400 -0.245 1.00 0.00 C ATOM 112 CE LYS A 11 -11.154 -4.589 -1.246 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.600 -4.553 -0.890 1.00 0.00 N ATOM 0 HA LYS A 11 -9.522 -6.177 -2.474 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.157 -4.668 -1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.575 -3.916 -1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.361 -5.498 0.569 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.959 -3.867 0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.309 -6.442 -0.562 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.838 -5.379 0.727 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.765 -3.572 -1.289 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.036 -5.018 -2.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.002 -3.633 -1.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.101 -5.313 -1.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.708 -4.687 0.136 1.00 0.00 H new ATOM 127 N PRO A 12 -8.510 -5.167 -4.599 1.00 0.00 N ATOM 128 CA PRO A 12 -8.013 -4.896 -5.951 1.00 0.00 C ATOM 129 C PRO A 12 -6.872 -3.885 -5.959 1.00 0.00 C ATOM 130 O PRO A 12 -6.001 -3.923 -6.828 1.00 0.00 O ATOM 131 CB PRO A 12 -9.238 -4.326 -6.671 1.00 0.00 C ATOM 132 CG PRO A 12 -10.079 -3.746 -5.586 1.00 0.00 C ATOM 133 CD PRO A 12 -9.859 -4.619 -4.381 1.00 0.00 C ATOM 0 HA PRO A 12 -7.602 -5.790 -6.421 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.952 -3.567 -7.399 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.775 -5.103 -7.215 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.792 -2.715 -5.379 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.131 -3.733 -5.872 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.916 -4.047 -3.455 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.608 -5.408 -4.315 1.00 0.00 H new ATOM 141 N PHE A 13 -6.881 -2.982 -4.984 1.00 0.00 N ATOM 142 CA PHE A 13 -5.847 -1.960 -4.878 1.00 0.00 C ATOM 143 C PHE A 13 -4.636 -2.489 -4.115 1.00 0.00 C ATOM 144 O PHE A 13 -4.777 -3.128 -3.072 1.00 0.00 O ATOM 145 CB PHE A 13 -6.399 -0.715 -4.181 1.00 0.00 C ATOM 146 CG PHE A 13 -7.765 -0.315 -4.663 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.903 -0.848 -4.080 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.910 0.595 -5.698 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.160 -0.482 -4.522 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.165 0.965 -6.143 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.291 0.426 -5.554 1.00 0.00 C ATOM 0 H PHE A 13 -7.594 -2.938 -4.256 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.531 -1.693 -5.886 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.440 -0.898 -3.107 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.710 0.115 -4.337 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.807 -1.557 -3.271 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.032 1.020 -6.162 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.040 -0.906 -4.060 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.265 1.675 -6.951 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.273 0.714 -5.900 1.00 0.00 H new ATOM 161 N ARG A 14 -3.447 -2.218 -4.643 1.00 0.00 N ATOM 162 CA ARG A 14 -2.211 -2.668 -4.013 1.00 0.00 C ATOM 163 C ARG A 14 -1.062 -1.715 -4.329 1.00 0.00 C ATOM 164 O ARG A 14 -0.919 -1.251 -5.461 1.00 0.00 O ATOM 165 CB ARG A 14 -1.860 -4.081 -4.481 1.00 0.00 C ATOM 166 CG ARG A 14 -0.717 -4.714 -3.703 1.00 0.00 C ATOM 167 CD ARG A 14 -0.297 -6.042 -4.313 1.00 0.00 C ATOM 168 NE ARG A 14 0.716 -6.718 -3.507 1.00 0.00 N ATOM 169 CZ ARG A 14 1.357 -7.813 -3.900 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.093 -8.352 -5.082 1.00 0.00 N ATOM 171 NH2 ARG A 14 2.266 -8.371 -3.110 1.00 0.00 N ATOM 0 H ARG A 14 -3.313 -1.689 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.365 -2.678 -2.934 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.743 -4.714 -4.392 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.595 -4.049 -5.538 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.135 -4.034 -3.687 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.021 -4.868 -2.668 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.170 -6.687 -4.414 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.092 -5.873 -5.317 1.00 0.00 H new ATOM 0 HE ARG A 14 0.944 -6.328 -2.592 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.396 -7.926 -5.693 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.587 -9.193 -5.381 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.473 -7.959 -2.200 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.758 -9.212 -3.413 1.00 0.00 H new ATOM 185 N CYS A 15 -0.244 -1.427 -3.322 1.00 0.00 N ATOM 186 CA CYS A 15 0.892 -0.529 -3.491 1.00 0.00 C ATOM 187 C CYS A 15 2.133 -1.300 -3.930 1.00 0.00 C ATOM 188 O CYS A 15 2.653 -2.134 -3.188 1.00 0.00 O ATOM 189 CB CYS A 15 1.176 0.219 -2.187 1.00 0.00 C ATOM 190 SG CYS A 15 2.623 1.323 -2.264 1.00 0.00 S ATOM 0 H CYS A 15 -0.347 -1.803 -2.379 1.00 0.00 H new ATOM 0 HA CYS A 15 0.641 0.193 -4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.298 0.806 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.329 -0.508 -1.389 1.00 0.00 H new ATOM 0 HG CYS A 15 2.247 2.505 -2.654 1.00 0.00 H new ATOM 195 N ASP A 16 2.604 -1.015 -5.139 1.00 0.00 N ATOM 196 CA ASP A 16 3.785 -1.679 -5.677 1.00 0.00 C ATOM 197 C ASP A 16 5.061 -1.037 -5.142 1.00 0.00 C ATOM 198 O ASP A 16 6.022 -0.829 -5.883 1.00 0.00 O ATOM 199 CB ASP A 16 3.774 -1.627 -7.205 1.00 0.00 C ATOM 200 CG ASP A 16 4.785 -2.573 -7.824 1.00 0.00 C ATOM 201 OD1 ASP A 16 5.155 -3.563 -7.159 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.207 -2.323 -8.972 1.00 0.00 O ATOM 0 H ASP A 16 2.185 -0.328 -5.766 1.00 0.00 H new ATOM 0 HA ASP A 16 3.763 -2.721 -5.357 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.777 -1.878 -7.567 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.985 -0.609 -7.533 1.00 0.00 H new ATOM 207 N THR A 17 5.063 -0.722 -3.850 1.00 0.00 N ATOM 208 CA THR A 17 6.219 -0.101 -3.217 1.00 0.00 C ATOM 209 C THR A 17 6.533 -0.760 -1.879 1.00 0.00 C ATOM 210 O THR A 17 7.659 -1.200 -1.641 1.00 0.00 O ATOM 211 CB THR A 17 5.994 1.406 -2.993 1.00 0.00 C ATOM 212 OG1 THR A 17 5.485 2.009 -4.188 1.00 0.00 O ATOM 213 CG2 THR A 17 7.289 2.092 -2.585 1.00 0.00 C ATOM 0 H THR A 17 4.276 -0.887 -3.222 1.00 0.00 H new ATOM 0 HA THR A 17 7.062 -0.239 -3.894 1.00 0.00 H new ATOM 0 HB THR A 17 5.268 1.526 -2.189 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.507 2.045 -4.145 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.105 3.155 -2.432 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.658 1.651 -1.659 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.033 1.962 -3.371 1.00 0.00 H new ATOM 221 N CYS A 18 5.532 -0.827 -1.007 1.00 0.00 N ATOM 222 CA CYS A 18 5.702 -1.434 0.307 1.00 0.00 C ATOM 223 C CYS A 18 4.821 -2.671 0.453 1.00 0.00 C ATOM 224 O CYS A 18 4.609 -3.169 1.559 1.00 0.00 O ATOM 225 CB CYS A 18 5.365 -0.423 1.406 1.00 0.00 C ATOM 226 SG CYS A 18 3.666 0.229 1.322 1.00 0.00 S ATOM 0 H CYS A 18 4.594 -0.468 -1.187 1.00 0.00 H new ATOM 0 HA CYS A 18 6.744 -1.737 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.514 -0.895 2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.066 0.410 1.346 1.00 0.00 H new ATOM 0 HG CYS A 18 3.400 0.592 0.102 1.00 0.00 H new ATOM 231 N ASP A 19 4.311 -3.163 -0.671 1.00 0.00 N ATOM 232 CA ASP A 19 3.454 -4.343 -0.670 1.00 0.00 C ATOM 233 C ASP A 19 2.235 -4.128 0.222 1.00 0.00 C ATOM 234 O ASP A 19 1.970 -4.916 1.130 1.00 0.00 O ATOM 235 CB ASP A 19 4.238 -5.568 -0.197 1.00 0.00 C ATOM 236 CG ASP A 19 4.966 -6.262 -1.331 1.00 0.00 C ATOM 237 OD1 ASP A 19 6.065 -5.798 -1.701 1.00 0.00 O ATOM 238 OD2 ASP A 19 4.437 -7.268 -1.849 1.00 0.00 O ATOM 0 H ASP A 19 4.476 -2.763 -1.595 1.00 0.00 H new ATOM 0 HA ASP A 19 3.110 -4.513 -1.690 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.959 -5.264 0.562 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.555 -6.272 0.277 1.00 0.00 H new ATOM 243 N LYS A 20 1.496 -3.056 -0.042 1.00 0.00 N ATOM 244 CA LYS A 20 0.305 -2.736 0.736 1.00 0.00 C ATOM 245 C LYS A 20 -0.954 -2.885 -0.112 1.00 0.00 C ATOM 246 O LYS A 20 -0.879 -3.155 -1.310 1.00 0.00 O ATOM 247 CB LYS A 20 0.397 -1.311 1.286 1.00 0.00 C ATOM 248 CG LYS A 20 0.985 -1.236 2.685 1.00 0.00 C ATOM 249 CD LYS A 20 0.649 0.083 3.361 1.00 0.00 C ATOM 250 CE LYS A 20 1.315 0.197 4.723 1.00 0.00 C ATOM 251 NZ LYS A 20 1.094 1.534 5.339 1.00 0.00 N ATOM 0 H LYS A 20 1.701 -2.393 -0.790 1.00 0.00 H new ATOM 0 HA LYS A 20 0.246 -3.437 1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.006 -0.709 0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.599 -0.869 1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.603 -2.061 3.286 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.067 -1.354 2.633 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.970 0.910 2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.432 0.170 3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.924 -0.576 5.384 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.385 0.017 4.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.842 1.723 6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.118 2.265 4.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.168 1.550 5.812 1.00 0.00 H new ATOM 265 N SER A 21 -2.111 -2.705 0.518 1.00 0.00 N ATOM 266 CA SER A 21 -3.387 -2.822 -0.179 1.00 0.00 C ATOM 267 C SER A 21 -4.460 -1.985 0.511 1.00 0.00 C ATOM 268 O SER A 21 -4.473 -1.857 1.735 1.00 0.00 O ATOM 269 CB SER A 21 -3.827 -4.286 -0.240 1.00 0.00 C ATOM 270 OG SER A 21 -3.619 -4.933 1.003 1.00 0.00 O ATOM 0 H SER A 21 -2.191 -2.478 1.509 1.00 0.00 H new ATOM 0 HA SER A 21 -3.255 -2.448 -1.194 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.882 -4.341 -0.510 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.270 -4.804 -1.021 1.00 0.00 H new ATOM 0 HG SER A 21 -3.910 -5.867 0.938 1.00 0.00 H new ATOM 276 N PHE A 22 -5.360 -1.417 -0.285 1.00 0.00 N ATOM 277 CA PHE A 22 -6.438 -0.591 0.246 1.00 0.00 C ATOM 278 C PHE A 22 -7.784 -1.011 -0.337 1.00 0.00 C ATOM 279 O PHE A 22 -7.843 -1.771 -1.304 1.00 0.00 O ATOM 280 CB PHE A 22 -6.176 0.885 -0.059 1.00 0.00 C ATOM 281 CG PHE A 22 -4.899 1.404 0.538 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.672 0.942 0.089 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.925 2.353 1.547 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.495 1.416 0.637 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.751 2.831 2.098 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.535 2.363 1.642 1.00 0.00 C ATOM 0 H PHE A 22 -5.364 -1.514 -1.300 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.470 -0.732 1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.145 1.024 -1.140 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.010 1.479 0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.635 0.203 -0.698 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.873 2.724 1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.545 1.046 0.280 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.785 3.570 2.885 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.617 2.737 2.070 1.00 0.00 H new ATOM 296 N ARG A 23 -8.862 -0.512 0.259 1.00 0.00 N ATOM 297 CA ARG A 23 -10.207 -0.837 -0.199 1.00 0.00 C ATOM 298 C ARG A 23 -10.759 0.270 -1.093 1.00 0.00 C ATOM 299 O ARG A 23 -11.462 0.000 -2.067 1.00 0.00 O ATOM 300 CB ARG A 23 -11.138 -1.054 0.996 1.00 0.00 C ATOM 301 CG ARG A 23 -12.226 -2.084 0.741 1.00 0.00 C ATOM 302 CD ARG A 23 -13.289 -2.051 1.828 1.00 0.00 C ATOM 303 NE ARG A 23 -14.597 -2.466 1.328 1.00 0.00 N ATOM 304 CZ ARG A 23 -15.566 -2.934 2.106 1.00 0.00 C ATOM 305 NH1 ARG A 23 -15.376 -3.046 3.413 1.00 0.00 N ATOM 306 NH2 ARG A 23 -16.729 -3.292 1.576 1.00 0.00 N ATOM 0 H ARG A 23 -8.830 0.119 1.060 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.153 -1.757 -0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.545 -1.369 1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.603 -0.104 1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -12.688 -1.894 -0.228 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.783 -3.079 0.694 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.990 -2.705 2.647 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -13.360 -1.042 2.235 1.00 0.00 H new ATOM 0 HE ARG A 23 -14.776 -2.392 0.327 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -14.483 -2.772 3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.122 -3.406 4.008 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -16.879 -3.208 0.571 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.473 -3.651 2.174 1.00 0.00 H new ATOM 320 N GLN A 24 -10.436 1.513 -0.754 1.00 0.00 N ATOM 321 CA GLN A 24 -10.901 2.660 -1.526 1.00 0.00 C ATOM 322 C GLN A 24 -9.803 3.175 -2.450 1.00 0.00 C ATOM 323 O GLN A 24 -8.673 3.406 -2.020 1.00 0.00 O ATOM 324 CB GLN A 24 -11.362 3.778 -0.589 1.00 0.00 C ATOM 325 CG GLN A 24 -12.254 3.295 0.543 1.00 0.00 C ATOM 326 CD GLN A 24 -12.263 4.245 1.725 1.00 0.00 C ATOM 327 OE1 GLN A 24 -11.210 4.643 2.223 1.00 0.00 O ATOM 328 NE2 GLN A 24 -13.455 4.613 2.179 1.00 0.00 N ATOM 0 H GLN A 24 -9.855 1.752 0.049 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.743 2.338 -2.138 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.486 4.270 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.900 4.528 -1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.272 3.173 0.172 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.916 2.313 0.874 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.302 4.258 1.735 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.524 5.251 2.972 1.00 0.00 H new ATOM 337 N ARG A 25 -10.143 3.352 -3.723 1.00 0.00 N ATOM 338 CA ARG A 25 -9.185 3.838 -4.709 1.00 0.00 C ATOM 339 C ARG A 25 -8.559 5.154 -4.256 1.00 0.00 C ATOM 340 O ARG A 25 -7.399 5.437 -4.557 1.00 0.00 O ATOM 341 CB ARG A 25 -9.868 4.026 -6.065 1.00 0.00 C ATOM 342 CG ARG A 25 -8.895 4.259 -7.209 1.00 0.00 C ATOM 343 CD ARG A 25 -9.624 4.447 -8.531 1.00 0.00 C ATOM 344 NE ARG A 25 -10.552 5.574 -8.488 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.447 5.826 -9.437 1.00 0.00 C ATOM 346 NH1 ARG A 25 -11.535 5.033 -10.497 1.00 0.00 N ATOM 347 NH2 ARG A 25 -12.256 6.871 -9.327 1.00 0.00 N ATOM 0 H ARG A 25 -11.074 3.166 -4.095 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.394 3.094 -4.808 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.470 3.144 -6.285 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.553 4.872 -6.003 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.288 5.140 -6.998 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.212 3.413 -7.286 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.896 4.606 -9.327 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.170 3.536 -8.776 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.511 6.202 -7.685 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.915 4.228 -10.585 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.223 5.228 -11.224 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.192 7.482 -8.513 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.943 7.063 -10.056 1.00 0.00 H new ATOM 361 N SER A 26 -9.335 5.954 -3.531 1.00 0.00 N ATOM 362 CA SER A 26 -8.858 7.242 -3.040 1.00 0.00 C ATOM 363 C SER A 26 -7.923 7.057 -1.849 1.00 0.00 C ATOM 364 O SER A 26 -7.183 7.968 -1.480 1.00 0.00 O ATOM 365 CB SER A 26 -10.039 8.129 -2.643 1.00 0.00 C ATOM 366 OG SER A 26 -9.597 9.297 -1.973 1.00 0.00 O ATOM 0 H SER A 26 -10.296 5.733 -3.271 1.00 0.00 H new ATOM 0 HA SER A 26 -8.303 7.726 -3.843 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.604 8.408 -3.533 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.717 7.570 -1.998 1.00 0.00 H new ATOM 0 HG SER A 26 -10.371 9.848 -1.731 1.00 0.00 H new ATOM 372 N ALA A 27 -7.963 5.870 -1.252 1.00 0.00 N ATOM 373 CA ALA A 27 -7.119 5.563 -0.104 1.00 0.00 C ATOM 374 C ALA A 27 -5.727 5.126 -0.548 1.00 0.00 C ATOM 375 O ALA A 27 -4.732 5.418 0.118 1.00 0.00 O ATOM 376 CB ALA A 27 -7.765 4.484 0.752 1.00 0.00 C ATOM 0 H ALA A 27 -8.571 5.105 -1.545 1.00 0.00 H new ATOM 0 HA ALA A 27 -7.014 6.470 0.492 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.124 4.265 1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.735 4.833 1.107 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.900 3.580 0.158 1.00 0.00 H new ATOM 382 N LEU A 28 -5.663 4.426 -1.674 1.00 0.00 N ATOM 383 CA LEU A 28 -4.391 3.948 -2.207 1.00 0.00 C ATOM 384 C LEU A 28 -3.728 5.014 -3.073 1.00 0.00 C ATOM 385 O LEU A 28 -2.542 5.303 -2.919 1.00 0.00 O ATOM 386 CB LEU A 28 -4.605 2.672 -3.023 1.00 0.00 C ATOM 387 CG LEU A 28 -3.545 2.368 -4.083 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.430 1.518 -3.494 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.174 1.670 -5.280 1.00 0.00 C ATOM 0 H LEU A 28 -6.476 4.176 -2.236 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.733 3.728 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.654 1.828 -2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.575 2.738 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.115 3.311 -4.421 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.685 1.312 -4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.961 2.054 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.844 0.578 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.406 1.461 -6.024 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.630 0.734 -4.957 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.937 2.314 -5.717 1.00 0.00 H new ATOM 401 N ASN A 29 -4.503 5.596 -3.982 1.00 0.00 N ATOM 402 CA ASN A 29 -3.991 6.632 -4.872 1.00 0.00 C ATOM 403 C ASN A 29 -3.261 7.715 -4.083 1.00 0.00 C ATOM 404 O ASN A 29 -2.355 8.370 -4.599 1.00 0.00 O ATOM 405 CB ASN A 29 -5.135 7.255 -5.675 1.00 0.00 C ATOM 406 CG ASN A 29 -5.447 6.474 -6.937 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.744 5.523 -7.282 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.505 6.873 -7.634 1.00 0.00 N ATOM 0 H ASN A 29 -5.487 5.368 -4.122 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.284 6.168 -5.559 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.028 7.305 -5.052 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.874 8.279 -5.940 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.763 6.386 -8.492 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.059 7.666 -7.311 1.00 0.00 H new ATOM 415 N SER A 30 -3.662 7.897 -2.828 1.00 0.00 N ATOM 416 CA SER A 30 -3.048 8.902 -1.969 1.00 0.00 C ATOM 417 C SER A 30 -1.834 8.329 -1.243 1.00 0.00 C ATOM 418 O SER A 30 -0.812 8.999 -1.095 1.00 0.00 O ATOM 419 CB SER A 30 -4.065 9.423 -0.951 1.00 0.00 C ATOM 420 OG SER A 30 -4.803 10.512 -1.479 1.00 0.00 O ATOM 0 H SER A 30 -4.409 7.362 -2.385 1.00 0.00 H new ATOM 0 HA SER A 30 -2.717 9.728 -2.598 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.746 8.620 -0.670 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.548 9.736 -0.043 1.00 0.00 H new ATOM 0 HG SER A 30 -5.447 10.826 -0.810 1.00 0.00 H new ATOM 426 N HIS A 31 -1.955 7.084 -0.793 1.00 0.00 N ATOM 427 CA HIS A 31 -0.868 6.419 -0.083 1.00 0.00 C ATOM 428 C HIS A 31 0.377 6.328 -0.960 1.00 0.00 C ATOM 429 O HIS A 31 1.499 6.493 -0.480 1.00 0.00 O ATOM 430 CB HIS A 31 -1.300 5.020 0.357 1.00 0.00 C ATOM 431 CG HIS A 31 -0.158 4.143 0.768 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.368 4.139 2.043 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.559 3.235 0.065 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.360 3.269 2.106 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.496 2.707 0.918 1.00 0.00 N ATOM 0 H HIS A 31 -2.794 6.516 -0.907 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.627 7.011 0.800 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.997 5.109 1.190 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.839 4.541 -0.460 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.042 4.718 2.817 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.420 2.974 -0.974 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.958 3.054 2.979 1.00 0.00 H new ATOM 443 N ARG A 32 0.172 6.063 -2.246 1.00 0.00 N ATOM 444 CA ARG A 32 1.278 5.948 -3.188 1.00 0.00 C ATOM 445 C ARG A 32 2.063 7.255 -3.268 1.00 0.00 C ATOM 446 O ARG A 32 3.244 7.261 -3.612 1.00 0.00 O ATOM 447 CB ARG A 32 0.757 5.568 -4.576 1.00 0.00 C ATOM 448 CG ARG A 32 -0.004 4.253 -4.601 1.00 0.00 C ATOM 449 CD ARG A 32 0.083 3.585 -5.964 1.00 0.00 C ATOM 450 NE ARG A 32 1.426 3.084 -6.243 1.00 0.00 N ATOM 451 CZ ARG A 32 1.896 2.886 -7.470 1.00 0.00 C ATOM 452 NH1 ARG A 32 1.137 3.146 -8.525 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.129 2.427 -7.643 1.00 0.00 N ATOM 0 H ARG A 32 -0.750 5.924 -2.659 1.00 0.00 H new ATOM 0 HA ARG A 32 1.946 5.164 -2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.105 6.362 -4.940 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.598 5.504 -5.266 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.398 3.584 -3.840 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.049 4.431 -4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.628 2.760 -6.010 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.206 4.298 -6.736 1.00 0.00 H new ATOM 0 HE ARG A 32 2.036 2.875 -5.453 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.189 3.499 -8.396 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.501 2.993 -9.465 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.717 2.226 -6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.489 2.275 -8.585 1.00 0.00 H new ATOM 467 N MET A 33 1.396 8.359 -2.949 1.00 0.00 N ATOM 468 CA MET A 33 2.031 9.672 -2.984 1.00 0.00 C ATOM 469 C MET A 33 3.169 9.753 -1.971 1.00 0.00 C ATOM 470 O MET A 33 4.241 10.280 -2.269 1.00 0.00 O ATOM 471 CB MET A 33 1.002 10.768 -2.702 1.00 0.00 C ATOM 472 CG MET A 33 -0.128 10.817 -3.718 1.00 0.00 C ATOM 473 SD MET A 33 -0.847 12.463 -3.877 1.00 0.00 S ATOM 474 CE MET A 33 -2.406 12.235 -3.025 1.00 0.00 C ATOM 0 H MET A 33 0.417 8.371 -2.664 1.00 0.00 H new ATOM 0 HA MET A 33 2.445 9.821 -3.981 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.580 10.612 -1.709 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.507 11.734 -2.686 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.247 10.493 -4.689 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.906 10.112 -3.425 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.887 13.202 -2.882 1.00 0.00 H new ATOM 0 HE2 MET A 33 -3.055 11.591 -3.619 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.226 11.772 -2.055 1.00 0.00 H new ATOM 484 N ILE A 34 2.928 9.227 -0.775 1.00 0.00 N ATOM 485 CA ILE A 34 3.932 9.240 0.281 1.00 0.00 C ATOM 486 C ILE A 34 5.249 8.644 -0.206 1.00 0.00 C ATOM 487 O ILE A 34 6.323 9.012 0.270 1.00 0.00 O ATOM 488 CB ILE A 34 3.456 8.460 1.521 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.763 6.969 1.362 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.967 8.679 1.744 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.946 6.083 2.276 1.00 0.00 C ATOM 0 H ILE A 34 2.046 8.787 -0.513 1.00 0.00 H new ATOM 0 HA ILE A 34 4.087 10.283 0.556 1.00 0.00 H new ATOM 0 HB ILE A 34 3.993 8.831 2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.580 6.677 0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.822 6.801 1.558 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.645 8.122 2.624 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.774 9.741 1.897 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.413 8.332 0.872 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.216 5.040 2.109 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.147 6.348 3.314 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.886 6.221 2.065 1.00 0.00 H new ATOM 503 N HIS A 35 5.158 7.722 -1.159 1.00 0.00 N ATOM 504 CA HIS A 35 6.343 7.076 -1.713 1.00 0.00 C ATOM 505 C HIS A 35 6.977 7.942 -2.797 1.00 0.00 C ATOM 506 O HIS A 35 8.195 8.123 -2.829 1.00 0.00 O ATOM 507 CB HIS A 35 5.981 5.705 -2.286 1.00 0.00 C ATOM 508 CG HIS A 35 5.415 4.761 -1.270 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.995 4.545 -0.038 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.313 3.977 -1.308 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.276 3.667 0.637 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.249 3.307 -0.111 1.00 0.00 N ATOM 0 H HIS A 35 4.277 7.405 -1.564 1.00 0.00 H new ATOM 0 HA HIS A 35 7.066 6.946 -0.908 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.257 5.836 -3.091 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.872 5.259 -2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.614 3.894 -2.127 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.491 3.305 1.631 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.526 2.640 0.157 1.00 0.00 H new