USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 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 LYS NZ :NH3+ -171:sc= -2.28! (180deg=-2.47!) USER MOD Set 1.2: A 31 THR OG1 : rot 118:sc= -0.0745! USER MOD Set 2.1: A 16 GLN : amide:sc= -0.0575 X(o=0.64,f=0.37) USER MOD Set 2.2: A 20 SER OG : rot -170:sc= 0 USER MOD Set 2.3: A 23 TYR OH : rot 108:sc= 0.699 USER MOD Single : A 6 THR OG1 : rot -15:sc= 0.71 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -99:sc= -0.284 USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -0.284 (180deg=-1.28) USER MOD Single : A 19 HIS : no HE2:sc= -3.92! C(o=-3.9!,f=-9.5!) USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.17 (180deg=-1.22) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -176:sc= 0.187! USER MOD Single : A 35 CYS SG : rot 143:sc= 0.483 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -5.838 -2.014 -1.312 1.00 0.00 N ATOM 112 CA ASP A 5 -5.300 -3.216 -1.947 1.00 0.00 C ATOM 113 C ASP A 5 -6.161 -3.626 -3.138 1.00 0.00 C ATOM 114 O ASP A 5 -7.250 -3.090 -3.344 1.00 0.00 O ATOM 115 CB ASP A 5 -5.253 -4.363 -0.938 1.00 0.00 C ATOM 116 CG ASP A 5 -6.667 -4.731 -0.501 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.333 -3.877 0.058 1.00 0.00 O ATOM 118 OD2 ASP A 5 -7.061 -5.862 -0.731 1.00 0.00 O ATOM 0 HA ASP A 5 -4.292 -2.996 -2.298 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.764 -5.230 -1.383 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.660 -4.072 -0.071 1.00 0.00 H new ATOM 123 N THR A 6 -5.661 -4.579 -3.920 1.00 0.00 N ATOM 124 CA THR A 6 -6.391 -5.053 -5.091 1.00 0.00 C ATOM 125 C THR A 6 -6.302 -6.572 -5.218 1.00 0.00 C ATOM 126 O THR A 6 -6.898 -7.159 -6.121 1.00 0.00 O ATOM 127 CB THR A 6 -5.822 -4.408 -6.357 1.00 0.00 C ATOM 128 OG1 THR A 6 -6.426 -5.000 -7.499 1.00 0.00 O ATOM 129 CG2 THR A 6 -4.309 -4.627 -6.407 1.00 0.00 C ATOM 0 H THR A 6 -4.761 -5.034 -3.766 1.00 0.00 H new ATOM 0 HA THR A 6 -7.438 -4.773 -4.970 1.00 0.00 H new ATOM 0 HB THR A 6 -6.032 -3.338 -6.347 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.872 -5.833 -7.238 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.904 -4.167 -7.309 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.847 -4.174 -5.530 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.096 -5.696 -6.418 1.00 0.00 H new ATOM 137 N ILE A 7 -5.555 -7.207 -4.319 1.00 0.00 N ATOM 138 CA ILE A 7 -5.411 -8.658 -4.366 1.00 0.00 C ATOM 139 C ILE A 7 -5.684 -9.281 -2.998 1.00 0.00 C ATOM 140 O ILE A 7 -5.384 -8.685 -1.963 1.00 0.00 O ATOM 141 CB ILE A 7 -4.001 -9.034 -4.828 1.00 0.00 C ATOM 142 CG1 ILE A 7 -2.964 -8.341 -3.945 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.803 -8.588 -6.275 1.00 0.00 C ATOM 144 CD1 ILE A 7 -2.289 -9.375 -3.041 1.00 0.00 C ATOM 0 H ILE A 7 -5.048 -6.749 -3.562 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.142 -9.045 -5.076 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.878 -10.114 -4.754 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.219 -7.842 -4.564 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.443 -7.571 -3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.799 -8.856 -6.604 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.537 -9.082 -6.912 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.931 -7.508 -6.344 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.549 -8.880 -2.411 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.040 -9.853 -2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.797 -10.129 -3.655 1.00 0.00 H new ATOM 156 N PRO A 8 -6.241 -10.465 -2.980 1.00 0.00 N ATOM 157 CA PRO A 8 -6.559 -11.186 -1.718 1.00 0.00 C ATOM 158 C PRO A 8 -5.439 -11.071 -0.685 1.00 0.00 C ATOM 159 O PRO A 8 -4.311 -11.498 -0.932 1.00 0.00 O ATOM 160 CB PRO A 8 -6.732 -12.639 -2.164 1.00 0.00 C ATOM 161 CG PRO A 8 -7.119 -12.584 -3.608 1.00 0.00 C ATOM 162 CD PRO A 8 -6.630 -11.243 -4.167 1.00 0.00 C ATOM 0 HA PRO A 8 -7.441 -10.774 -1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.808 -13.201 -2.029 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.499 -13.140 -1.573 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.672 -13.413 -4.156 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.200 -12.674 -3.719 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.787 -11.380 -4.845 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.415 -10.739 -4.731 1.00 0.00 H new ATOM 170 N LYS A 9 -5.758 -10.498 0.471 1.00 0.00 N ATOM 171 CA LYS A 9 -4.766 -10.343 1.528 1.00 0.00 C ATOM 172 C LYS A 9 -4.259 -11.707 1.982 1.00 0.00 C ATOM 173 O LYS A 9 -3.431 -11.804 2.887 1.00 0.00 O ATOM 174 CB LYS A 9 -5.373 -9.595 2.719 1.00 0.00 C ATOM 175 CG LYS A 9 -6.681 -10.271 3.141 1.00 0.00 C ATOM 176 CD LYS A 9 -7.835 -9.274 3.024 1.00 0.00 C ATOM 177 CE LYS A 9 -9.159 -9.990 3.296 1.00 0.00 C ATOM 178 NZ LYS A 9 -9.660 -10.608 2.035 1.00 0.00 N ATOM 0 H LYS A 9 -6.685 -10.137 0.698 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.929 -9.766 1.134 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.671 -9.588 3.553 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.560 -8.555 2.451 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.873 -11.140 2.511 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.601 -10.632 4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.698 -8.458 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.847 -8.831 2.028 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.020 -10.756 4.059 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.893 -9.284 3.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.560 -11.095 2.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.808 -9.867 1.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.962 -11.294 1.683 1.00 0.00 H new ATOM 192 N SER A 10 -4.760 -12.760 1.343 1.00 0.00 N ATOM 193 CA SER A 10 -4.345 -14.115 1.685 1.00 0.00 C ATOM 194 C SER A 10 -2.916 -14.370 1.212 1.00 0.00 C ATOM 195 O SER A 10 -2.194 -15.176 1.797 1.00 0.00 O ATOM 196 CB SER A 10 -5.291 -15.132 1.043 1.00 0.00 C ATOM 197 OG SER A 10 -4.656 -16.403 1.000 1.00 0.00 O ATOM 0 H SER A 10 -5.448 -12.702 0.592 1.00 0.00 H new ATOM 0 HA SER A 10 -4.382 -14.225 2.769 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.217 -15.195 1.614 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.558 -14.812 0.036 1.00 0.00 H new ATOM 0 HG SER A 10 -5.260 -17.057 0.591 1.00 0.00 H new ATOM 203 N ARG A 11 -2.512 -13.674 0.151 1.00 0.00 N ATOM 204 CA ARG A 11 -1.163 -13.834 -0.384 1.00 0.00 C ATOM 205 C ARG A 11 -0.157 -13.080 0.484 1.00 0.00 C ATOM 206 O ARG A 11 1.047 -13.119 0.234 1.00 0.00 O ATOM 207 CB ARG A 11 -1.100 -13.302 -1.817 1.00 0.00 C ATOM 208 CG ARG A 11 -1.827 -14.269 -2.765 1.00 0.00 C ATOM 209 CD ARG A 11 -0.840 -15.250 -3.417 1.00 0.00 C ATOM 210 NE ARG A 11 -0.874 -16.532 -2.723 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.239 -17.593 -3.209 1.00 0.00 C ATOM 212 NH1 ARG A 11 0.425 -17.498 -4.328 1.00 0.00 N ATOM 213 NH2 ARG A 11 -0.284 -18.729 -2.569 1.00 0.00 N ATOM 0 H ARG A 11 -3.093 -13.001 -0.350 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.913 -14.895 -0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.559 -12.315 -1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.061 -13.187 -2.127 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.585 -14.824 -2.212 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.347 -13.703 -3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.095 -15.390 -4.468 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.168 -14.838 -3.386 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.394 -16.616 -1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.456 -16.610 -4.829 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.913 -18.312 -4.702 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.807 -18.802 -1.696 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.203 -19.544 -2.942 1.00 0.00 H new ATOM 227 N CYS A 12 -0.665 -12.389 1.501 1.00 0.00 N ATOM 228 CA CYS A 12 0.190 -11.623 2.400 1.00 0.00 C ATOM 229 C CYS A 12 0.931 -12.543 3.362 1.00 0.00 C ATOM 230 O CYS A 12 0.364 -13.024 4.342 1.00 0.00 O ATOM 231 CB CYS A 12 -0.652 -10.626 3.198 1.00 0.00 C ATOM 232 SG CYS A 12 0.249 -9.064 3.347 1.00 0.00 S ATOM 0 H CYS A 12 -1.660 -12.344 1.722 1.00 0.00 H new ATOM 0 HA CYS A 12 0.922 -11.086 1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.608 -10.461 2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.871 -11.028 4.187 1.00 0.00 H new ATOM 237 N THR A 13 2.203 -12.778 3.071 1.00 0.00 N ATOM 238 CA THR A 13 3.026 -13.637 3.911 1.00 0.00 C ATOM 239 C THR A 13 4.279 -12.894 4.366 1.00 0.00 C ATOM 240 O THR A 13 4.697 -11.921 3.738 1.00 0.00 O ATOM 241 CB THR A 13 3.429 -14.889 3.129 1.00 0.00 C ATOM 242 OG1 THR A 13 4.565 -14.599 2.329 1.00 0.00 O ATOM 243 CG2 THR A 13 2.271 -15.326 2.232 1.00 0.00 C ATOM 0 H THR A 13 2.686 -12.387 2.262 1.00 0.00 H new ATOM 0 HA THR A 13 2.448 -13.925 4.789 1.00 0.00 H new ATOM 0 HB THR A 13 3.669 -15.692 3.826 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.280 -14.417 1.409 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.559 -16.218 1.675 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.398 -15.548 2.846 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.029 -14.525 1.534 1.00 0.00 H new ATOM 251 N ALA A 14 4.880 -13.362 5.456 1.00 0.00 N ATOM 252 CA ALA A 14 6.091 -12.733 5.972 1.00 0.00 C ATOM 253 C ALA A 14 7.224 -12.866 4.960 1.00 0.00 C ATOM 254 O ALA A 14 8.387 -12.612 5.273 1.00 0.00 O ATOM 255 CB ALA A 14 6.501 -13.388 7.293 1.00 0.00 C ATOM 0 H ALA A 14 4.553 -14.165 5.993 1.00 0.00 H new ATOM 0 HA ALA A 14 5.889 -11.676 6.144 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.406 -12.911 7.670 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.699 -13.271 8.022 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.691 -14.449 7.130 1.00 0.00 H new ATOM 261 N PHE A 15 6.871 -13.269 3.742 1.00 0.00 N ATOM 262 CA PHE A 15 7.855 -13.437 2.681 1.00 0.00 C ATOM 263 C PHE A 15 7.561 -12.472 1.533 1.00 0.00 C ATOM 264 O PHE A 15 8.459 -12.092 0.782 1.00 0.00 O ATOM 265 CB PHE A 15 7.834 -14.896 2.189 1.00 0.00 C ATOM 266 CG PHE A 15 7.588 -14.960 0.699 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.550 -14.471 -0.192 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.401 -15.517 0.210 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.325 -14.538 -1.571 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.174 -15.583 -1.170 1.00 0.00 C ATOM 271 CZ PHE A 15 7.137 -15.094 -2.061 1.00 0.00 C ATOM 0 H PHE A 15 5.913 -13.484 3.468 1.00 0.00 H new ATOM 0 HA PHE A 15 8.849 -13.211 3.067 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.783 -15.377 2.426 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.056 -15.450 2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.466 -14.042 0.185 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.660 -15.896 0.898 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.068 -14.161 -2.258 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.257 -16.011 -1.547 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.964 -15.146 -3.126 1.00 0.00 H new ATOM 281 N GLN A 16 6.297 -12.080 1.407 1.00 0.00 N ATOM 282 CA GLN A 16 5.894 -11.160 0.349 1.00 0.00 C ATOM 283 C GLN A 16 6.197 -9.714 0.741 1.00 0.00 C ATOM 284 O GLN A 16 6.633 -8.916 -0.087 1.00 0.00 O ATOM 285 CB GLN A 16 4.398 -11.312 0.071 1.00 0.00 C ATOM 286 CG GLN A 16 4.149 -12.624 -0.677 1.00 0.00 C ATOM 287 CD GLN A 16 4.023 -12.355 -2.173 1.00 0.00 C ATOM 288 OE1 GLN A 16 2.978 -12.619 -2.765 1.00 0.00 O ATOM 289 NE2 GLN A 16 5.031 -11.843 -2.822 1.00 0.00 N ATOM 0 H GLN A 16 5.539 -12.382 2.019 1.00 0.00 H new ATOM 0 HA GLN A 16 6.460 -11.403 -0.550 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.840 -11.303 1.008 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.040 -10.470 -0.521 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.968 -13.319 -0.492 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.240 -13.097 -0.306 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.897 -11.625 -2.329 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.954 -11.661 -3.823 1.00 0.00 H new ATOM 298 N CYS A 17 5.962 -9.387 2.009 1.00 0.00 N ATOM 299 CA CYS A 17 6.211 -8.035 2.506 1.00 0.00 C ATOM 300 C CYS A 17 7.710 -7.773 2.628 1.00 0.00 C ATOM 301 O CYS A 17 8.129 -6.687 3.029 1.00 0.00 O ATOM 302 CB CYS A 17 5.557 -7.858 3.876 1.00 0.00 C ATOM 303 SG CYS A 17 4.956 -6.159 4.038 1.00 0.00 S ATOM 0 H CYS A 17 5.601 -10.035 2.709 1.00 0.00 H new ATOM 0 HA CYS A 17 5.784 -7.325 1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.731 -8.560 3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.275 -8.079 4.666 1.00 0.00 H new ATOM 308 N LYS A 18 8.515 -8.773 2.285 1.00 0.00 N ATOM 309 CA LYS A 18 9.963 -8.635 2.369 1.00 0.00 C ATOM 310 C LYS A 18 10.590 -8.775 0.991 1.00 0.00 C ATOM 311 O LYS A 18 11.479 -8.010 0.618 1.00 0.00 O ATOM 312 CB LYS A 18 10.534 -9.711 3.292 1.00 0.00 C ATOM 313 CG LYS A 18 10.365 -9.282 4.750 1.00 0.00 C ATOM 314 CD LYS A 18 11.737 -8.970 5.352 1.00 0.00 C ATOM 315 CE LYS A 18 12.261 -7.649 4.785 1.00 0.00 C ATOM 316 NZ LYS A 18 13.155 -7.922 3.625 1.00 0.00 N ATOM 0 H LYS A 18 8.192 -9.680 1.949 1.00 0.00 H new ATOM 0 HA LYS A 18 10.193 -7.647 2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.024 -10.659 3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.589 -9.872 3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.722 -8.404 4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.878 -10.074 5.319 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.663 -8.907 6.438 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.435 -9.776 5.127 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.428 -7.019 4.474 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.805 -7.101 5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.833 -7.141 3.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.672 -8.810 3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.585 -8.007 2.759 1.00 0.00 H new ATOM 330 N HIS A 19 10.120 -9.762 0.242 1.00 0.00 N ATOM 331 CA HIS A 19 10.639 -10.008 -1.091 1.00 0.00 C ATOM 332 C HIS A 19 9.955 -9.094 -2.105 1.00 0.00 C ATOM 333 O HIS A 19 10.594 -8.586 -3.027 1.00 0.00 O ATOM 334 CB HIS A 19 10.410 -11.472 -1.467 1.00 0.00 C ATOM 335 CG HIS A 19 11.120 -12.355 -0.477 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.825 -12.334 0.878 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.119 -13.286 -0.628 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.631 -13.223 1.482 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.439 -13.833 0.611 1.00 0.00 N ATOM 0 H HIS A 19 9.382 -10.402 0.535 1.00 0.00 H new ATOM 0 HA HIS A 19 11.708 -9.796 -1.100 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.343 -11.696 -1.472 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.781 -11.663 -2.474 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.124 -11.750 1.333 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.585 -13.553 -1.565 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.626 -13.421 2.544 1.00 0.00 H new ATOM 348 N SER A 20 8.657 -8.887 -1.922 1.00 0.00 N ATOM 349 CA SER A 20 7.894 -8.027 -2.821 1.00 0.00 C ATOM 350 C SER A 20 7.407 -6.784 -2.080 1.00 0.00 C ATOM 351 O SER A 20 6.442 -6.841 -1.319 1.00 0.00 O ATOM 352 CB SER A 20 6.696 -8.790 -3.386 1.00 0.00 C ATOM 353 OG SER A 20 7.147 -9.997 -3.988 1.00 0.00 O ATOM 0 H SER A 20 8.112 -9.299 -1.165 1.00 0.00 H new ATOM 0 HA SER A 20 8.544 -7.720 -3.641 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.984 -9.011 -2.591 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.174 -8.177 -4.121 1.00 0.00 H new ATOM 0 HG SER A 20 6.411 -10.409 -4.486 1.00 0.00 H new ATOM 378 N LYS A 22 6.011 -4.185 -3.344 1.00 0.00 N ATOM 379 CA LYS A 22 4.717 -3.756 -3.859 1.00 0.00 C ATOM 380 C LYS A 22 3.588 -4.272 -2.966 1.00 0.00 C ATOM 381 O LYS A 22 2.411 -4.132 -3.296 1.00 0.00 O ATOM 382 CB LYS A 22 4.519 -4.267 -5.288 1.00 0.00 C ATOM 383 CG LYS A 22 5.867 -4.285 -6.015 1.00 0.00 C ATOM 384 CD LYS A 22 6.376 -5.723 -6.101 1.00 0.00 C ATOM 385 CE LYS A 22 7.903 -5.718 -6.197 1.00 0.00 C ATOM 386 NZ LYS A 22 8.343 -4.559 -7.024 1.00 0.00 N ATOM 0 HA LYS A 22 4.694 -2.666 -3.863 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.089 -5.269 -5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.815 -3.627 -5.820 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.759 -3.865 -7.015 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.588 -3.663 -5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.058 -6.286 -5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.948 -6.220 -6.971 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.341 -5.655 -5.201 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.254 -6.650 -6.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.308 -4.728 -7.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.697 -4.444 -7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.331 -3.695 -6.445 1.00 0.00 H new ATOM 400 N TYR A 23 3.956 -4.872 -1.837 1.00 0.00 N ATOM 401 CA TYR A 23 2.970 -5.404 -0.907 1.00 0.00 C ATOM 402 C TYR A 23 2.832 -4.494 0.310 1.00 0.00 C ATOM 403 O TYR A 23 1.772 -4.431 0.931 1.00 0.00 O ATOM 404 CB TYR A 23 3.387 -6.800 -0.454 1.00 0.00 C ATOM 405 CG TYR A 23 3.051 -7.800 -1.534 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.858 -7.896 -2.673 1.00 0.00 C ATOM 407 CD2 TYR A 23 1.935 -8.634 -1.393 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.550 -8.827 -3.673 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.627 -9.565 -2.393 1.00 0.00 C ATOM 410 CZ TYR A 23 2.435 -9.661 -3.533 1.00 0.00 C ATOM 411 OH TYR A 23 2.133 -10.579 -4.520 1.00 0.00 O ATOM 0 H TYR A 23 4.925 -5.001 -1.547 1.00 0.00 H new ATOM 0 HA TYR A 23 2.008 -5.456 -1.417 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.456 -6.821 -0.243 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.874 -7.062 0.472 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.718 -7.252 -2.781 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.312 -8.559 -0.514 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.173 -8.901 -4.552 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.767 -10.209 -2.285 1.00 0.00 H new ATOM 0 HH TYR A 23 2.333 -11.483 -4.199 1.00 0.00 H new ATOM 421 N ARG A 24 3.907 -3.785 0.645 1.00 0.00 N ATOM 422 CA ARG A 24 3.879 -2.882 1.784 1.00 0.00 C ATOM 423 C ARG A 24 3.607 -1.462 1.309 1.00 0.00 C ATOM 424 O ARG A 24 3.644 -0.516 2.090 1.00 0.00 O ATOM 425 CB ARG A 24 5.209 -2.937 2.540 1.00 0.00 C ATOM 426 CG ARG A 24 6.331 -3.297 1.567 1.00 0.00 C ATOM 427 CD ARG A 24 7.690 -3.033 2.216 1.00 0.00 C ATOM 428 NE ARG A 24 8.543 -2.285 1.298 1.00 0.00 N ATOM 429 CZ ARG A 24 8.161 -1.112 0.805 1.00 0.00 C ATOM 430 NH1 ARG A 24 7.014 -0.598 1.152 1.00 0.00 N ATOM 431 NH2 ARG A 24 8.932 -0.475 -0.030 1.00 0.00 N ATOM 0 H ARG A 24 4.797 -3.819 0.148 1.00 0.00 H new ATOM 0 HA ARG A 24 3.082 -3.192 2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.414 -1.974 3.008 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.155 -3.676 3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.253 -4.346 1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.234 -2.709 0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.558 -2.473 3.141 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.166 -3.977 2.480 1.00 0.00 H new ATOM 0 HE ARG A 24 9.449 -2.670 1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.408 -1.097 1.803 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.723 0.303 0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.828 -0.877 -0.305 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.639 0.426 -0.409 1.00 0.00 H new ATOM 445 N LEU A 25 3.331 -1.324 0.016 1.00 0.00 N ATOM 446 CA LEU A 25 3.047 -0.015 -0.557 1.00 0.00 C ATOM 447 C LEU A 25 2.247 -0.144 -1.851 1.00 0.00 C ATOM 448 O LEU A 25 2.330 0.718 -2.726 1.00 0.00 O ATOM 449 CB LEU A 25 4.358 0.724 -0.839 1.00 0.00 C ATOM 450 CG LEU A 25 5.076 0.076 -2.030 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.234 1.101 -3.155 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.459 -0.401 -1.590 1.00 0.00 C ATOM 0 H LEU A 25 3.298 -2.096 -0.649 1.00 0.00 H new ATOM 0 HA LEU A 25 2.453 0.549 0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.155 1.774 -1.052 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.999 0.696 0.042 1.00 0.00 H new ATOM 0 HG LEU A 25 4.489 -0.770 -2.387 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.744 0.638 -4.000 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.251 1.449 -3.471 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.820 1.947 -2.796 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.971 -0.862 -2.435 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.041 0.449 -1.233 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.354 -1.131 -0.788 1.00 0.00 H new ATOM 464 N SER A 26 1.471 -1.220 -1.979 1.00 0.00 N ATOM 465 CA SER A 26 0.680 -1.415 -3.189 1.00 0.00 C ATOM 466 C SER A 26 -0.459 -2.397 -2.951 1.00 0.00 C ATOM 467 O SER A 26 -1.631 -2.047 -3.094 1.00 0.00 O ATOM 468 CB SER A 26 1.573 -1.929 -4.321 1.00 0.00 C ATOM 469 OG SER A 26 1.566 -0.988 -5.385 1.00 0.00 O ATOM 0 H SER A 26 1.375 -1.953 -1.277 1.00 0.00 H new ATOM 0 HA SER A 26 0.251 -0.453 -3.469 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.590 -2.079 -3.959 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.214 -2.896 -4.673 1.00 0.00 H new ATOM 0 HG SER A 26 2.138 -1.312 -6.112 1.00 0.00 H new ATOM 475 N PHE A 27 -0.112 -3.626 -2.592 1.00 0.00 N ATOM 476 CA PHE A 27 -1.117 -4.646 -2.343 1.00 0.00 C ATOM 477 C PHE A 27 -1.446 -4.709 -0.862 1.00 0.00 C ATOM 478 O PHE A 27 -2.554 -4.372 -0.447 1.00 0.00 O ATOM 479 CB PHE A 27 -0.613 -6.011 -2.809 1.00 0.00 C ATOM 480 CG PHE A 27 0.135 -5.868 -4.115 1.00 0.00 C ATOM 481 CD1 PHE A 27 -0.306 -4.965 -5.092 1.00 0.00 C ATOM 482 CD2 PHE A 27 1.274 -6.647 -4.349 1.00 0.00 C ATOM 483 CE1 PHE A 27 0.393 -4.843 -6.301 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.971 -6.526 -5.555 1.00 0.00 C ATOM 485 CZ PHE A 27 1.531 -5.624 -6.531 1.00 0.00 C ATOM 0 H PHE A 27 0.851 -3.938 -2.468 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.016 -4.385 -2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.040 -6.444 -2.052 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.453 -6.694 -2.934 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.185 -4.363 -4.913 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.615 -7.343 -3.597 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.054 -4.147 -7.054 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.849 -7.129 -5.734 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.070 -5.531 -7.462 1.00 0.00 H new ATOM 495 N CYS A 28 -0.479 -5.140 -0.063 1.00 0.00 N ATOM 496 CA CYS A 28 -0.694 -5.236 1.370 1.00 0.00 C ATOM 497 C CYS A 28 -0.356 -3.917 2.045 1.00 0.00 C ATOM 498 O CYS A 28 0.349 -3.873 3.054 1.00 0.00 O ATOM 499 CB CYS A 28 0.141 -6.374 1.960 1.00 0.00 C ATOM 500 SG CYS A 28 -0.965 -7.714 2.465 1.00 0.00 S ATOM 0 H CYS A 28 0.448 -5.424 -0.379 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.747 -5.454 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.859 -6.735 1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.714 -6.016 2.815 1.00 0.00 H new ATOM 505 N ARG A 29 -0.871 -2.842 1.468 1.00 0.00 N ATOM 506 CA ARG A 29 -0.635 -1.509 1.996 1.00 0.00 C ATOM 507 C ARG A 29 -1.569 -1.205 3.164 1.00 0.00 C ATOM 508 O ARG A 29 -1.959 -0.057 3.377 1.00 0.00 O ATOM 509 CB ARG A 29 -0.854 -0.471 0.900 1.00 0.00 C ATOM 510 CG ARG A 29 -1.960 -0.940 -0.048 1.00 0.00 C ATOM 511 CD ARG A 29 -2.916 0.208 -0.313 1.00 0.00 C ATOM 512 NE ARG A 29 -3.965 0.199 0.701 1.00 0.00 N ATOM 513 CZ ARG A 29 -3.879 0.948 1.796 1.00 0.00 C ATOM 514 NH1 ARG A 29 -2.865 1.748 1.968 1.00 0.00 N ATOM 515 NH2 ARG A 29 -4.816 0.887 2.699 1.00 0.00 N ATOM 0 H ARG A 29 -1.456 -2.868 0.633 1.00 0.00 H new ATOM 0 HA ARG A 29 0.395 -1.467 2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.125 0.487 1.343 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.071 -0.315 0.345 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.527 -1.291 -0.985 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.497 -1.781 0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.380 1.157 -0.291 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.353 0.112 -1.307 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.783 -0.395 0.567 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.132 1.802 1.261 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.804 2.320 2.810 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.614 0.265 2.565 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.752 1.461 3.540 1.00 0.00 H new ATOM 529 N LYS A 30 -1.924 -2.237 3.913 1.00 0.00 N ATOM 530 CA LYS A 30 -2.814 -2.075 5.056 1.00 0.00 C ATOM 531 C LYS A 30 -2.515 -3.141 6.094 1.00 0.00 C ATOM 532 O LYS A 30 -2.428 -2.867 7.290 1.00 0.00 O ATOM 533 CB LYS A 30 -4.265 -2.209 4.603 1.00 0.00 C ATOM 534 CG LYS A 30 -4.481 -3.603 4.014 1.00 0.00 C ATOM 535 CD LYS A 30 -5.824 -3.649 3.289 1.00 0.00 C ATOM 536 CE LYS A 30 -6.417 -5.052 3.406 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.322 -6.058 3.304 1.00 0.00 N ATOM 0 H LYS A 30 -1.611 -3.194 3.752 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.657 -1.088 5.491 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.938 -2.049 5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.498 -1.447 3.859 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.674 -3.846 3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.458 -4.351 4.806 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.507 -2.917 3.719 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.692 -3.384 2.240 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.939 -5.161 4.357 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.152 -5.216 2.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.732 -7.011 3.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.747 -5.861 2.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.721 -6.005 4.151 1.00 0.00 H new ATOM 551 N THR A 31 -2.355 -4.360 5.609 1.00 0.00 N ATOM 552 CA THR A 31 -2.060 -5.495 6.473 1.00 0.00 C ATOM 553 C THR A 31 -0.634 -5.400 7.004 1.00 0.00 C ATOM 554 O THR A 31 -0.392 -5.594 8.196 1.00 0.00 O ATOM 555 CB THR A 31 -2.233 -6.799 5.690 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.353 -6.503 4.306 1.00 0.00 O ATOM 557 CG2 THR A 31 -3.492 -7.524 6.168 1.00 0.00 C ATOM 0 H THR A 31 -2.424 -4.592 4.618 1.00 0.00 H new ATOM 0 HA THR A 31 -2.751 -5.484 7.316 1.00 0.00 H new ATOM 0 HB THR A 31 -1.366 -7.439 5.854 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.608 -6.912 3.818 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.612 -8.452 5.609 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.400 -7.750 7.230 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.362 -6.888 6.006 1.00 0.00 H new ATOM 565 N CYS A 32 0.305 -5.094 6.113 1.00 0.00 N ATOM 566 CA CYS A 32 1.703 -4.969 6.508 1.00 0.00 C ATOM 567 C CYS A 32 1.877 -3.801 7.471 1.00 0.00 C ATOM 568 O CYS A 32 2.956 -3.594 8.026 1.00 0.00 O ATOM 569 CB CYS A 32 2.584 -4.764 5.273 1.00 0.00 C ATOM 570 SG CYS A 32 3.022 -6.372 4.574 1.00 0.00 S ATOM 0 H CYS A 32 0.125 -4.930 5.122 1.00 0.00 H new ATOM 0 HA CYS A 32 2.006 -5.887 7.010 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.056 -4.165 4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.486 -4.215 5.543 1.00 0.00 H new ATOM 575 N GLY A 33 0.804 -3.042 7.668 1.00 0.00 N ATOM 576 CA GLY A 33 0.841 -1.899 8.570 1.00 0.00 C ATOM 577 C GLY A 33 1.503 -0.701 7.904 1.00 0.00 C ATOM 578 O GLY A 33 2.029 0.184 8.579 1.00 0.00 O ATOM 0 H GLY A 33 -0.098 -3.197 7.217 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.173 -1.637 8.873 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.386 -2.163 9.476 1.00 0.00 H new ATOM 582 N THR A 34 1.476 -0.679 6.577 1.00 0.00 N ATOM 583 CA THR A 34 2.084 0.425 5.840 1.00 0.00 C ATOM 584 C THR A 34 1.166 1.644 5.849 1.00 0.00 C ATOM 585 O THR A 34 1.631 2.782 5.912 1.00 0.00 O ATOM 586 CB THR A 34 2.398 -0.005 4.397 1.00 0.00 C ATOM 587 OG1 THR A 34 3.707 0.431 4.060 1.00 0.00 O ATOM 588 CG2 THR A 34 1.394 0.607 3.410 1.00 0.00 C ATOM 0 H THR A 34 1.048 -1.399 5.996 1.00 0.00 H new ATOM 0 HA THR A 34 3.018 0.697 6.331 1.00 0.00 H new ATOM 0 HB THR A 34 2.328 -1.091 4.333 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.894 0.212 3.123 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.639 0.287 2.397 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.387 0.275 3.662 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.443 1.694 3.469 1.00 0.00 H new ATOM 596 N CYS A 35 -0.138 1.398 5.784 1.00 0.00 N ATOM 597 CA CYS A 35 -1.108 2.486 5.783 1.00 0.00 C ATOM 598 C CYS A 35 -1.956 2.453 7.050 1.00 0.00 C ATOM 599 O CYS A 35 -2.662 1.476 7.303 1.00 0.00 O ATOM 600 CB CYS A 35 -2.014 2.377 4.556 1.00 0.00 C ATOM 601 SG CYS A 35 -2.921 3.928 4.335 1.00 0.00 S ATOM 0 H CYS A 35 -0.545 0.464 5.732 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.565 3.430 5.750 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.418 2.162 3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.712 1.549 4.679 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.033 4.188 3.066 1.00 0.00 H new