USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=12 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 16 GLN : amide:sc= -5.54! C(o=-5!,f=-5.2!) USER MOD Set 1.2: A 23 TYR OH : rot 97:sc= 0.554 USER MOD Single : A 6 THR OG1 : rot -45:sc= 0.384 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 -160:sc= -0.156 USER MOD Single : A 18 LYS NZ :NH3+ -156:sc= -1.02 (180deg=-1.91!) USER MOD Single : A 19 HIS : no HD1:sc= -3.55! C(o=-3.5!,f=-8.9!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -158:sc= -1.91! (180deg=-3.43!) USER MOD Single : A 26 SER OG : rot -150:sc= -0.692 USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= 0.995 (180deg=0.686) USER MOD Single : A 31 THR OG1 : rot 110:sc= -0.737! USER MOD Single : A 34 THR OG1 : rot 176:sc= 0.79 USER MOD Single : A 35 CYS SG : rot -28:sc= 0.89 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -5.803 -1.815 -2.445 1.00 0.00 N ATOM 112 CA ASP A 5 -5.431 -3.206 -2.685 1.00 0.00 C ATOM 113 C ASP A 5 -6.475 -3.886 -3.565 1.00 0.00 C ATOM 114 O ASP A 5 -7.578 -3.369 -3.745 1.00 0.00 O ATOM 115 CB ASP A 5 -5.315 -3.954 -1.355 1.00 0.00 C ATOM 116 CG ASP A 5 -6.596 -3.781 -0.546 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.621 -4.274 -0.984 1.00 0.00 O ATOM 118 OD2 ASP A 5 -6.532 -3.156 0.501 1.00 0.00 O ATOM 0 HA ASP A 5 -4.468 -3.226 -3.194 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.131 -5.013 -1.539 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.464 -3.576 -0.789 1.00 0.00 H new ATOM 123 N THR A 6 -6.123 -5.045 -4.117 1.00 0.00 N ATOM 124 CA THR A 6 -7.046 -5.777 -4.978 1.00 0.00 C ATOM 125 C THR A 6 -6.732 -7.269 -4.966 1.00 0.00 C ATOM 126 O THR A 6 -7.205 -8.019 -5.821 1.00 0.00 O ATOM 127 CB THR A 6 -6.948 -5.249 -6.411 1.00 0.00 C ATOM 128 OG1 THR A 6 -8.070 -5.701 -7.158 1.00 0.00 O ATOM 129 CG2 THR A 6 -5.662 -5.763 -7.056 1.00 0.00 C ATOM 0 H THR A 6 -5.216 -5.493 -3.985 1.00 0.00 H new ATOM 0 HA THR A 6 -8.057 -5.629 -4.599 1.00 0.00 H new ATOM 0 HB THR A 6 -6.935 -4.159 -6.399 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.218 -6.654 -6.982 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.592 -5.387 -8.077 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.803 -5.416 -6.482 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.673 -6.853 -7.070 1.00 0.00 H new ATOM 137 N ILE A 7 -5.935 -7.697 -3.993 1.00 0.00 N ATOM 138 CA ILE A 7 -5.571 -9.106 -3.885 1.00 0.00 C ATOM 139 C ILE A 7 -5.804 -9.613 -2.460 1.00 0.00 C ATOM 140 O ILE A 7 -5.376 -8.979 -1.495 1.00 0.00 O ATOM 141 CB ILE A 7 -4.098 -9.292 -4.259 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.241 -8.299 -3.469 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.918 -9.042 -5.758 1.00 0.00 C ATOM 144 CD1 ILE A 7 -2.149 -9.056 -2.711 1.00 0.00 C ATOM 0 H ILE A 7 -5.532 -7.096 -3.274 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.197 -9.679 -4.569 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.788 -10.309 -4.020 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.791 -7.572 -4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.864 -7.741 -2.770 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.870 -9.174 -6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.528 -9.749 -6.321 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.228 -8.025 -5.997 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.539 -8.349 -2.149 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.609 -9.766 -2.023 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.520 -9.594 -3.420 1.00 0.00 H new ATOM 156 N PRO A 8 -6.468 -10.735 -2.306 1.00 0.00 N ATOM 157 CA PRO A 8 -6.751 -11.317 -0.966 1.00 0.00 C ATOM 158 C PRO A 8 -5.541 -11.240 -0.042 1.00 0.00 C ATOM 159 O PRO A 8 -4.407 -11.450 -0.471 1.00 0.00 O ATOM 160 CB PRO A 8 -7.109 -12.770 -1.271 1.00 0.00 C ATOM 161 CG PRO A 8 -7.642 -12.769 -2.665 1.00 0.00 C ATOM 162 CD PRO A 8 -7.022 -11.568 -3.386 1.00 0.00 C ATOM 0 HA PRO A 8 -7.542 -10.779 -0.444 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.234 -13.415 -1.186 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.852 -13.146 -0.568 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.387 -13.698 -3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.730 -12.696 -2.661 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.245 -11.882 -4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.769 -11.023 -3.964 1.00 0.00 H new ATOM 170 N LYS A 9 -5.788 -10.943 1.229 1.00 0.00 N ATOM 171 CA LYS A 9 -4.707 -10.848 2.202 1.00 0.00 C ATOM 172 C LYS A 9 -4.001 -12.193 2.338 1.00 0.00 C ATOM 173 O LYS A 9 -2.932 -12.289 2.941 1.00 0.00 O ATOM 174 CB LYS A 9 -5.259 -10.414 3.561 1.00 0.00 C ATOM 175 CG LYS A 9 -5.632 -8.928 3.520 1.00 0.00 C ATOM 176 CD LYS A 9 -7.124 -8.781 3.211 1.00 0.00 C ATOM 177 CE LYS A 9 -7.942 -9.344 4.373 1.00 0.00 C ATOM 178 NZ LYS A 9 -9.171 -8.522 4.559 1.00 0.00 N ATOM 0 H LYS A 9 -6.719 -10.765 1.607 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.990 -10.104 1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.135 -11.011 3.815 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.516 -10.590 4.339 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.400 -8.458 4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.041 -8.415 2.761 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.372 -7.731 3.052 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.369 -9.309 2.290 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.212 -10.381 4.173 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.347 -9.340 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.728 -8.904 5.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.903 -7.539 4.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.741 -8.548 3.689 1.00 0.00 H new ATOM 192 N SER A 10 -4.608 -13.231 1.771 1.00 0.00 N ATOM 193 CA SER A 10 -4.032 -14.569 1.830 1.00 0.00 C ATOM 194 C SER A 10 -2.706 -14.617 1.079 1.00 0.00 C ATOM 195 O SER A 10 -1.835 -15.429 1.392 1.00 0.00 O ATOM 196 CB SER A 10 -5.000 -15.581 1.217 1.00 0.00 C ATOM 197 OG SER A 10 -5.776 -16.175 2.248 1.00 0.00 O ATOM 0 H SER A 10 -5.494 -13.172 1.268 1.00 0.00 H new ATOM 0 HA SER A 10 -3.854 -14.820 2.876 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.651 -15.087 0.495 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.447 -16.348 0.675 1.00 0.00 H new ATOM 0 HG SER A 10 -6.399 -16.823 1.857 1.00 0.00 H new ATOM 203 N ARG A 11 -2.560 -13.745 0.087 1.00 0.00 N ATOM 204 CA ARG A 11 -1.338 -13.701 -0.704 1.00 0.00 C ATOM 205 C ARG A 11 -0.285 -12.832 -0.020 1.00 0.00 C ATOM 206 O ARG A 11 0.907 -12.942 -0.310 1.00 0.00 O ATOM 207 CB ARG A 11 -1.640 -13.148 -2.099 1.00 0.00 C ATOM 208 CG ARG A 11 -1.914 -14.307 -3.060 1.00 0.00 C ATOM 209 CD ARG A 11 -2.314 -13.751 -4.429 1.00 0.00 C ATOM 210 NE ARG A 11 -3.031 -14.764 -5.198 1.00 0.00 N ATOM 211 CZ ARG A 11 -3.861 -14.423 -6.180 1.00 0.00 C ATOM 212 NH1 ARG A 11 -4.052 -13.164 -6.468 1.00 0.00 N ATOM 213 NH2 ARG A 11 -4.487 -15.349 -6.855 1.00 0.00 N ATOM 0 H ARG A 11 -3.268 -13.064 -0.186 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.947 -14.715 -0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.503 -12.483 -2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.798 -12.556 -2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.026 -14.932 -3.155 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.709 -14.940 -2.666 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.942 -12.869 -4.302 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.425 -13.433 -4.974 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.893 -15.750 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.564 -12.440 -5.940 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.689 -12.904 -7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.339 -16.333 -6.629 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.124 -15.089 -7.608 1.00 0.00 H new ATOM 227 N CYS A 12 -0.730 -11.973 0.892 1.00 0.00 N ATOM 228 CA CYS A 12 0.189 -11.098 1.612 1.00 0.00 C ATOM 229 C CYS A 12 0.788 -11.831 2.808 1.00 0.00 C ATOM 230 O CYS A 12 0.207 -11.849 3.894 1.00 0.00 O ATOM 231 CB CYS A 12 -0.545 -9.841 2.088 1.00 0.00 C ATOM 232 SG CYS A 12 0.172 -8.382 1.286 1.00 0.00 S ATOM 0 H CYS A 12 -1.711 -11.864 1.148 1.00 0.00 H new ATOM 0 HA CYS A 12 0.993 -10.807 0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.606 -9.915 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.466 -9.749 3.171 1.00 0.00 H new ATOM 237 N THR A 13 1.950 -12.443 2.598 1.00 0.00 N ATOM 238 CA THR A 13 2.620 -13.184 3.662 1.00 0.00 C ATOM 239 C THR A 13 3.895 -12.470 4.097 1.00 0.00 C ATOM 240 O THR A 13 4.347 -11.531 3.442 1.00 0.00 O ATOM 241 CB THR A 13 2.966 -14.593 3.172 1.00 0.00 C ATOM 242 OG1 THR A 13 4.132 -14.535 2.362 1.00 0.00 O ATOM 243 CG2 THR A 13 1.802 -15.154 2.354 1.00 0.00 C ATOM 0 H THR A 13 2.445 -12.441 1.706 1.00 0.00 H new ATOM 0 HA THR A 13 1.946 -13.247 4.516 1.00 0.00 H new ATOM 0 HB THR A 13 3.148 -15.242 4.029 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.180 -15.336 1.800 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.051 -16.157 2.007 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.908 -15.197 2.976 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.616 -14.509 1.496 1.00 0.00 H new ATOM 251 N ALA A 14 4.474 -12.926 5.204 1.00 0.00 N ATOM 252 CA ALA A 14 5.701 -12.326 5.711 1.00 0.00 C ATOM 253 C ALA A 14 6.821 -12.502 4.695 1.00 0.00 C ATOM 254 O ALA A 14 7.933 -12.013 4.888 1.00 0.00 O ATOM 255 CB ALA A 14 6.099 -12.974 7.038 1.00 0.00 C ATOM 0 H ALA A 14 4.116 -13.702 5.762 1.00 0.00 H new ATOM 0 HA ALA A 14 5.529 -11.262 5.876 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.017 -12.516 7.405 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.303 -12.827 7.768 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.261 -14.041 6.888 1.00 0.00 H new ATOM 261 N PHE A 15 6.510 -13.202 3.608 1.00 0.00 N ATOM 262 CA PHE A 15 7.488 -13.437 2.554 1.00 0.00 C ATOM 263 C PHE A 15 7.294 -12.422 1.431 1.00 0.00 C ATOM 264 O PHE A 15 8.250 -11.799 0.969 1.00 0.00 O ATOM 265 CB PHE A 15 7.337 -14.865 2.007 1.00 0.00 C ATOM 266 CG PHE A 15 7.615 -14.880 0.520 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.889 -14.548 0.041 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.598 -15.222 -0.378 1.00 0.00 C ATOM 269 CE1 PHE A 15 9.143 -14.559 -1.335 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.852 -15.233 -1.754 1.00 0.00 C ATOM 271 CZ PHE A 15 8.125 -14.902 -2.233 1.00 0.00 C ATOM 0 H PHE A 15 5.593 -13.614 3.435 1.00 0.00 H new ATOM 0 HA PHE A 15 8.491 -13.322 2.966 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.026 -15.535 2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.330 -15.233 2.201 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.675 -14.284 0.733 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.616 -15.478 -0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.125 -14.303 -1.705 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.066 -15.497 -2.446 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.322 -14.911 -3.295 1.00 0.00 H new ATOM 281 N GLN A 16 6.048 -12.262 1.002 1.00 0.00 N ATOM 282 CA GLN A 16 5.732 -11.320 -0.063 1.00 0.00 C ATOM 283 C GLN A 16 5.820 -9.891 0.458 1.00 0.00 C ATOM 284 O GLN A 16 6.226 -8.979 -0.261 1.00 0.00 O ATOM 285 CB GLN A 16 4.321 -11.587 -0.591 1.00 0.00 C ATOM 286 CG GLN A 16 4.395 -12.532 -1.792 1.00 0.00 C ATOM 287 CD GLN A 16 4.762 -11.748 -3.047 1.00 0.00 C ATOM 288 OE1 GLN A 16 3.883 -11.353 -3.813 1.00 0.00 O ATOM 289 NE2 GLN A 16 6.016 -11.496 -3.303 1.00 0.00 N ATOM 0 H GLN A 16 5.245 -12.769 1.373 1.00 0.00 H new ATOM 0 HA GLN A 16 6.451 -11.450 -0.872 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.705 -12.027 0.193 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.847 -10.650 -0.881 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.136 -13.310 -1.609 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.437 -13.032 -1.932 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.742 -11.824 -2.667 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.270 -10.971 -4.139 1.00 0.00 H new ATOM 298 N CYS A 17 5.439 -9.710 1.718 1.00 0.00 N ATOM 299 CA CYS A 17 5.477 -8.393 2.339 1.00 0.00 C ATOM 300 C CYS A 17 6.856 -8.123 2.931 1.00 0.00 C ATOM 301 O CYS A 17 7.017 -7.251 3.785 1.00 0.00 O ATOM 302 CB CYS A 17 4.420 -8.310 3.440 1.00 0.00 C ATOM 303 SG CYS A 17 3.690 -6.655 3.457 1.00 0.00 S ATOM 0 H CYS A 17 5.102 -10.456 2.326 1.00 0.00 H new ATOM 0 HA CYS A 17 5.268 -7.642 1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.646 -9.058 3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.871 -8.530 4.408 1.00 0.00 H new ATOM 308 N LYS A 18 7.846 -8.878 2.469 1.00 0.00 N ATOM 309 CA LYS A 18 9.211 -8.716 2.955 1.00 0.00 C ATOM 310 C LYS A 18 10.195 -8.723 1.789 1.00 0.00 C ATOM 311 O LYS A 18 11.193 -8.003 1.803 1.00 0.00 O ATOM 312 CB LYS A 18 9.554 -9.849 3.928 1.00 0.00 C ATOM 313 CG LYS A 18 11.002 -9.702 4.401 1.00 0.00 C ATOM 314 CD LYS A 18 11.024 -9.421 5.906 1.00 0.00 C ATOM 315 CE LYS A 18 10.597 -7.975 6.161 1.00 0.00 C ATOM 316 NZ LYS A 18 11.314 -7.072 5.217 1.00 0.00 N ATOM 0 H LYS A 18 7.730 -9.604 1.762 1.00 0.00 H new ATOM 0 HA LYS A 18 9.286 -7.760 3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.878 -9.825 4.783 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.417 -10.814 3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.561 -10.612 4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.491 -8.890 3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.353 -10.106 6.425 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.024 -9.592 6.304 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.520 -7.874 6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.821 -7.695 7.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.360 -6.114 5.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.278 -7.428 5.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.805 -7.042 4.311 1.00 0.00 H new ATOM 330 N HIS A 19 9.904 -9.540 0.780 1.00 0.00 N ATOM 331 CA HIS A 19 10.769 -9.631 -0.392 1.00 0.00 C ATOM 332 C HIS A 19 10.232 -8.761 -1.523 1.00 0.00 C ATOM 333 O HIS A 19 10.992 -8.280 -2.364 1.00 0.00 O ATOM 334 CB HIS A 19 10.861 -11.084 -0.862 1.00 0.00 C ATOM 335 CG HIS A 19 11.290 -11.958 0.284 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.853 -11.741 1.582 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.112 -13.056 0.343 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.409 -12.688 2.359 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.187 -13.515 1.654 1.00 0.00 N ATOM 0 H HIS A 19 9.083 -10.144 0.750 1.00 0.00 H new ATOM 0 HA HIS A 19 11.762 -9.276 -0.116 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.895 -11.415 -1.244 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.574 -11.167 -1.683 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.623 -13.497 -0.500 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.246 -12.770 3.424 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.721 -14.311 2.002 1.00 0.00 H new ATOM 348 N SER A 20 8.919 -8.559 -1.536 1.00 0.00 N ATOM 349 CA SER A 20 8.293 -7.740 -2.568 1.00 0.00 C ATOM 350 C SER A 20 7.791 -6.426 -1.975 1.00 0.00 C ATOM 351 O SER A 20 6.940 -6.420 -1.087 1.00 0.00 O ATOM 352 CB SER A 20 7.123 -8.496 -3.197 1.00 0.00 C ATOM 353 OG SER A 20 7.133 -8.291 -4.604 1.00 0.00 O ATOM 0 H SER A 20 8.272 -8.947 -0.850 1.00 0.00 H new ATOM 0 HA SER A 20 9.037 -7.521 -3.334 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.200 -9.560 -2.972 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.181 -8.148 -2.774 1.00 0.00 H new ATOM 0 HG SER A 20 6.385 -8.776 -5.011 1.00 0.00 H new ATOM 378 N LYS A 22 6.254 -4.109 -3.731 1.00 0.00 N ATOM 379 CA LYS A 22 4.987 -3.819 -4.368 1.00 0.00 C ATOM 380 C LYS A 22 3.834 -4.325 -3.505 1.00 0.00 C ATOM 381 O LYS A 22 2.673 -4.289 -3.907 1.00 0.00 O ATOM 382 CB LYS A 22 4.980 -4.475 -5.761 1.00 0.00 C ATOM 383 CG LYS A 22 3.554 -4.744 -6.250 1.00 0.00 C ATOM 384 CD LYS A 22 2.743 -3.447 -6.241 1.00 0.00 C ATOM 385 CE LYS A 22 2.898 -2.742 -7.590 1.00 0.00 C ATOM 386 NZ LYS A 22 4.333 -2.392 -7.803 1.00 0.00 N ATOM 0 HA LYS A 22 4.857 -2.743 -4.481 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.493 -3.827 -6.472 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.536 -5.412 -5.725 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.579 -5.160 -7.257 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.076 -5.486 -5.611 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.692 -3.664 -6.050 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.086 -2.796 -5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.547 -3.389 -8.394 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.285 -1.841 -7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.403 -1.617 -8.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.755 -2.091 -6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.843 -3.223 -8.163 1.00 0.00 H new ATOM 400 N TYR A 23 4.162 -4.785 -2.305 1.00 0.00 N ATOM 401 CA TYR A 23 3.144 -5.284 -1.390 1.00 0.00 C ATOM 402 C TYR A 23 3.003 -4.364 -0.179 1.00 0.00 C ATOM 403 O TYR A 23 1.923 -3.835 0.085 1.00 0.00 O ATOM 404 CB TYR A 23 3.511 -6.693 -0.919 1.00 0.00 C ATOM 405 CG TYR A 23 2.980 -7.711 -1.902 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.272 -7.587 -3.265 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.196 -8.779 -1.449 1.00 0.00 C ATOM 408 CE1 TYR A 23 2.781 -8.530 -4.174 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.705 -9.722 -2.358 1.00 0.00 C ATOM 410 CZ TYR A 23 1.998 -9.598 -3.722 1.00 0.00 C ATOM 411 OH TYR A 23 1.514 -10.528 -4.620 1.00 0.00 O ATOM 0 H TYR A 23 5.116 -4.823 -1.945 1.00 0.00 H new ATOM 0 HA TYR A 23 2.193 -5.311 -1.921 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.593 -6.788 -0.831 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.094 -6.877 0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.876 -6.763 -3.615 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.970 -8.875 -0.397 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.006 -8.434 -5.226 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.100 -10.545 -2.008 1.00 0.00 H new ATOM 0 HH TYR A 23 2.106 -11.309 -4.633 1.00 0.00 H new ATOM 421 N ARG A 24 4.094 -4.191 0.563 1.00 0.00 N ATOM 422 CA ARG A 24 4.068 -3.347 1.757 1.00 0.00 C ATOM 423 C ARG A 24 3.925 -1.867 1.403 1.00 0.00 C ATOM 424 O ARG A 24 4.046 -1.006 2.274 1.00 0.00 O ATOM 425 CB ARG A 24 5.346 -3.554 2.575 1.00 0.00 C ATOM 426 CG ARG A 24 6.550 -3.654 1.637 1.00 0.00 C ATOM 427 CD ARG A 24 7.147 -5.062 1.716 1.00 0.00 C ATOM 428 NE ARG A 24 8.404 -5.116 0.980 1.00 0.00 N ATOM 429 CZ ARG A 24 8.872 -6.263 0.503 1.00 0.00 C ATOM 430 NH1 ARG A 24 8.216 -7.374 0.702 1.00 0.00 N ATOM 431 NH2 ARG A 24 9.991 -6.277 -0.164 1.00 0.00 N ATOM 0 H ARG A 24 4.998 -4.618 0.363 1.00 0.00 H new ATOM 0 HA ARG A 24 3.199 -3.640 2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.482 -2.725 3.270 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.263 -4.461 3.173 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.246 -3.434 0.614 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.301 -2.914 1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.315 -5.336 2.758 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.444 -5.787 1.305 1.00 0.00 H new ATOM 0 HE ARG A 24 8.933 -4.257 0.829 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.341 -7.363 1.226 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.579 -8.253 0.334 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.504 -5.409 -0.318 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.354 -7.156 -0.532 1.00 0.00 H new ATOM 445 N LEU A 25 3.668 -1.565 0.132 1.00 0.00 N ATOM 446 CA LEU A 25 3.515 -0.171 -0.277 1.00 0.00 C ATOM 447 C LEU A 25 2.505 -0.021 -1.420 1.00 0.00 C ATOM 448 O LEU A 25 2.449 1.018 -2.073 1.00 0.00 O ATOM 449 CB LEU A 25 4.891 0.410 -0.667 1.00 0.00 C ATOM 450 CG LEU A 25 5.079 0.449 -2.195 1.00 0.00 C ATOM 451 CD1 LEU A 25 4.633 1.809 -2.758 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.561 0.242 -2.517 1.00 0.00 C ATOM 0 H LEU A 25 3.563 -2.249 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 25 3.119 0.393 0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.989 1.417 -0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.681 -0.192 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 25 4.475 -0.338 -2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.773 1.819 -3.839 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.580 1.971 -2.527 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.230 2.602 -2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.706 0.268 -3.597 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.148 1.035 -2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.886 -0.724 -2.130 1.00 0.00 H new ATOM 464 N SER A 26 1.700 -1.054 -1.660 1.00 0.00 N ATOM 465 CA SER A 26 0.713 -0.989 -2.728 1.00 0.00 C ATOM 466 C SER A 26 -0.480 -1.894 -2.440 1.00 0.00 C ATOM 467 O SER A 26 -1.601 -1.421 -2.258 1.00 0.00 O ATOM 468 CB SER A 26 1.353 -1.418 -4.040 1.00 0.00 C ATOM 469 OG SER A 26 2.617 -0.783 -4.179 1.00 0.00 O ATOM 0 H SER A 26 1.712 -1.930 -1.138 1.00 0.00 H new ATOM 0 HA SER A 26 0.359 0.040 -2.795 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.474 -2.501 -4.061 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.707 -1.153 -4.877 1.00 0.00 H new ATOM 0 HG SER A 26 2.812 -0.648 -5.130 1.00 0.00 H new ATOM 475 N PHE A 27 -0.235 -3.201 -2.415 1.00 0.00 N ATOM 476 CA PHE A 27 -1.313 -4.155 -2.161 1.00 0.00 C ATOM 477 C PHE A 27 -1.478 -4.411 -0.668 1.00 0.00 C ATOM 478 O PHE A 27 -2.597 -4.557 -0.178 1.00 0.00 O ATOM 479 CB PHE A 27 -1.038 -5.488 -2.867 1.00 0.00 C ATOM 480 CG PHE A 27 -0.724 -5.274 -4.334 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.461 -4.360 -5.104 1.00 0.00 C ATOM 482 CD2 PHE A 27 0.306 -6.013 -4.931 1.00 0.00 C ATOM 483 CE1 PHE A 27 -1.163 -4.188 -6.461 1.00 0.00 C ATOM 484 CE2 PHE A 27 0.601 -5.841 -6.287 1.00 0.00 C ATOM 485 CZ PHE A 27 -0.134 -4.928 -7.053 1.00 0.00 C ATOM 0 H PHE A 27 0.683 -3.620 -2.564 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.231 -3.718 -2.553 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.202 -5.994 -2.383 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.905 -6.141 -2.769 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.258 -3.790 -4.649 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.874 -6.718 -4.342 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.729 -3.483 -7.052 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.396 -6.412 -6.743 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.093 -4.795 -8.100 1.00 0.00 H new ATOM 495 N CYS A 28 -0.363 -4.471 0.051 1.00 0.00 N ATOM 496 CA CYS A 28 -0.411 -4.718 1.486 1.00 0.00 C ATOM 497 C CYS A 28 -0.515 -3.399 2.247 1.00 0.00 C ATOM 498 O CYS A 28 0.347 -3.056 3.057 1.00 0.00 O ATOM 499 CB CYS A 28 0.833 -5.496 1.925 1.00 0.00 C ATOM 500 SG CYS A 28 0.326 -7.017 2.767 1.00 0.00 S ATOM 0 H CYS A 28 0.575 -4.353 -0.331 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.294 -5.315 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.450 -5.735 1.059 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.442 -4.884 2.591 1.00 0.00 H new ATOM 505 N ARG A 29 -1.579 -2.658 1.961 1.00 0.00 N ATOM 506 CA ARG A 29 -1.806 -1.365 2.598 1.00 0.00 C ATOM 507 C ARG A 29 -2.462 -1.518 3.972 1.00 0.00 C ATOM 508 O ARG A 29 -2.980 -0.548 4.525 1.00 0.00 O ATOM 509 CB ARG A 29 -2.711 -0.510 1.708 1.00 0.00 C ATOM 510 CG ARG A 29 -2.320 -0.693 0.240 1.00 0.00 C ATOM 511 CD ARG A 29 -0.944 -0.070 -0.016 1.00 0.00 C ATOM 512 NE ARG A 29 -0.724 1.080 0.855 1.00 0.00 N ATOM 513 CZ ARG A 29 -0.060 2.147 0.424 1.00 0.00 C ATOM 514 NH1 ARG A 29 0.442 2.162 -0.782 1.00 0.00 N ATOM 515 NH2 ARG A 29 0.101 3.177 1.208 1.00 0.00 N ATOM 0 H ARG A 29 -2.299 -2.930 1.292 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.836 -0.886 2.733 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.753 -0.794 1.854 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.625 0.540 1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.301 -1.754 -0.010 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.065 -0.227 -0.404 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.166 -0.814 0.154 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.868 0.238 -1.059 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.085 1.064 1.809 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.324 1.354 -1.393 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.952 2.982 -1.112 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.283 3.164 2.153 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.611 3.996 0.876 1.00 0.00 H new ATOM 529 N LYS A 30 -2.441 -2.730 4.523 1.00 0.00 N ATOM 530 CA LYS A 30 -3.047 -2.960 5.833 1.00 0.00 C ATOM 531 C LYS A 30 -2.277 -4.022 6.614 1.00 0.00 C ATOM 532 O LYS A 30 -2.116 -3.915 7.830 1.00 0.00 O ATOM 533 CB LYS A 30 -4.511 -3.399 5.684 1.00 0.00 C ATOM 534 CG LYS A 30 -4.893 -3.483 4.205 1.00 0.00 C ATOM 535 CD LYS A 30 -4.143 -4.642 3.543 1.00 0.00 C ATOM 536 CE LYS A 30 -5.048 -5.317 2.511 1.00 0.00 C ATOM 537 NZ LYS A 30 -4.225 -5.775 1.355 1.00 0.00 N ATOM 0 H LYS A 30 -2.020 -3.553 4.093 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.008 -2.020 6.383 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.657 -4.369 6.160 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.164 -2.691 6.195 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.969 -3.629 4.105 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.650 -2.546 3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.237 -4.274 3.062 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.832 -5.365 4.297 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.564 -6.164 2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.815 -4.620 2.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.848 -5.999 0.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.563 -5.022 1.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.690 -6.625 1.625 1.00 0.00 H new ATOM 551 N THR A 31 -1.808 -5.047 5.914 1.00 0.00 N ATOM 552 CA THR A 31 -1.062 -6.122 6.562 1.00 0.00 C ATOM 553 C THR A 31 0.250 -5.596 7.129 1.00 0.00 C ATOM 554 O THR A 31 0.436 -5.546 8.345 1.00 0.00 O ATOM 555 CB THR A 31 -0.771 -7.238 5.558 1.00 0.00 C ATOM 556 OG1 THR A 31 -1.590 -7.065 4.410 1.00 0.00 O ATOM 557 CG2 THR A 31 -1.067 -8.594 6.200 1.00 0.00 C ATOM 0 H THR A 31 -1.928 -5.158 4.907 1.00 0.00 H new ATOM 0 HA THR A 31 -1.668 -6.516 7.378 1.00 0.00 H new ATOM 0 HB THR A 31 0.278 -7.200 5.265 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.034 -6.794 3.649 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.859 -9.389 5.484 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.437 -8.725 7.080 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.116 -8.636 6.495 1.00 0.00 H new ATOM 565 N CYS A 32 1.155 -5.202 6.241 1.00 0.00 N ATOM 566 CA CYS A 32 2.448 -4.678 6.662 1.00 0.00 C ATOM 567 C CYS A 32 2.267 -3.390 7.458 1.00 0.00 C ATOM 568 O CYS A 32 3.225 -2.651 7.685 1.00 0.00 O ATOM 569 CB CYS A 32 3.324 -4.403 5.438 1.00 0.00 C ATOM 570 SG CYS A 32 4.416 -5.815 5.144 1.00 0.00 S ATOM 0 H CYS A 32 1.019 -5.235 5.231 1.00 0.00 H new ATOM 0 HA CYS A 32 2.932 -5.421 7.296 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.699 -4.226 4.563 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.914 -3.500 5.596 1.00 0.00 H new ATOM 575 N GLY A 33 1.032 -3.122 7.874 1.00 0.00 N ATOM 576 CA GLY A 33 0.744 -1.915 8.637 1.00 0.00 C ATOM 577 C GLY A 33 1.390 -0.700 7.981 1.00 0.00 C ATOM 578 O GLY A 33 1.894 0.192 8.664 1.00 0.00 O ATOM 0 H GLY A 33 0.224 -3.718 7.697 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.334 -1.769 8.704 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.115 -2.025 9.656 1.00 0.00 H new ATOM 582 N THR A 34 1.371 -0.675 6.652 1.00 0.00 N ATOM 583 CA THR A 34 1.960 0.436 5.913 1.00 0.00 C ATOM 584 C THR A 34 0.901 1.484 5.587 1.00 0.00 C ATOM 585 O THR A 34 1.184 2.484 4.925 1.00 0.00 O ATOM 586 CB THR A 34 2.594 -0.072 4.615 1.00 0.00 C ATOM 587 OG1 THR A 34 3.356 0.971 4.024 1.00 0.00 O ATOM 588 CG2 THR A 34 1.494 -0.516 3.648 1.00 0.00 C ATOM 0 H THR A 34 0.958 -1.404 6.070 1.00 0.00 H new ATOM 0 HA THR A 34 2.729 0.893 6.536 1.00 0.00 H new ATOM 0 HB THR A 34 3.245 -0.919 4.834 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.820 0.628 3.232 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.946 -0.877 2.724 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.910 -1.316 4.104 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.842 0.329 3.427 1.00 0.00 H new ATOM 596 N CYS A 35 -0.320 1.247 6.056 1.00 0.00 N ATOM 597 CA CYS A 35 -1.414 2.177 5.808 1.00 0.00 C ATOM 598 C CYS A 35 -2.692 1.695 6.488 1.00 0.00 C ATOM 599 O CYS A 35 -3.726 2.358 6.418 1.00 0.00 O ATOM 600 CB CYS A 35 -1.653 2.309 4.305 1.00 0.00 C ATOM 601 SG CYS A 35 -3.039 3.436 4.011 1.00 0.00 S ATOM 0 H CYS A 35 -0.575 0.426 6.605 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.142 3.149 6.220 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.755 2.684 3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.867 1.332 3.873 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.854 3.395 5.023 1.00 0.00 H new