USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 243 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 45 CYS SG : rot -127:sc= -3.19! USER MOD Set 1.2: A 48 CYS SG : rot 138:sc= 0.112 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.112 K(o=-3.3,f=-6.3) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.299 K(o=-3.3,f=-7.3) USER MOD Single : A 43 HIS :FLIP no HD1:sc= -2.17 F(o=-3.5!,f=-2.2) USER MOD Single : A 51 TYR OH : rot 151:sc=0.000614 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0.0565 X(o=0.057,f=-0.15) USER MOD Single : A 59 LYS NZ :NH3+ -169:sc= -0.013 (180deg=-0.146) USER MOD Single : A 60 THR OG1 : rot 84:sc= 1.23 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 17.528 -2.799 6.262 1.00 0.00 N ATOM 144 CA PRO A 38 16.792 -4.079 6.309 1.00 0.00 C ATOM 145 C PRO A 38 16.746 -4.868 5.002 1.00 0.00 C ATOM 146 O PRO A 38 17.508 -5.819 4.819 1.00 0.00 O ATOM 147 CB PRO A 38 15.402 -3.705 6.822 1.00 0.00 C ATOM 148 CG PRO A 38 15.625 -2.432 7.568 1.00 0.00 C ATOM 149 CD PRO A 38 16.719 -1.703 6.824 1.00 0.00 C ATOM 0 HA PRO A 38 17.313 -4.781 6.960 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.697 -3.569 6.002 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.993 -4.481 7.469 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.713 -1.836 7.605 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.918 -2.630 8.599 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.315 -1.059 6.043 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.305 -1.069 7.489 1.00 0.00 H new ATOM 157 N GLY A 39 15.884 -4.487 4.106 1.00 0.00 N ATOM 158 CA GLY A 39 15.824 -5.155 2.837 1.00 0.00 C ATOM 159 C GLY A 39 16.685 -4.450 1.864 1.00 0.00 C ATOM 160 O GLY A 39 16.207 -3.967 0.825 1.00 0.00 O ATOM 0 H GLY A 39 15.218 -3.724 4.227 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.150 -6.190 2.944 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.796 -5.180 2.476 1.00 0.00 H new ATOM 164 N GLY A 40 17.958 -4.316 2.235 1.00 0.00 N ATOM 165 CA GLY A 40 18.903 -3.578 1.447 1.00 0.00 C ATOM 166 C GLY A 40 18.540 -2.119 1.406 1.00 0.00 C ATOM 167 O GLY A 40 19.094 -1.355 0.628 1.00 0.00 O ATOM 0 H GLY A 40 18.346 -4.719 3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 40 19.903 -3.697 1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 40 18.931 -3.979 0.434 1.00 0.00 H new ATOM 171 N GLY A 41 17.590 -1.737 2.269 1.00 0.00 N ATOM 172 CA GLY A 41 17.038 -0.391 2.250 1.00 0.00 C ATOM 173 C GLY A 41 16.154 -0.119 1.030 1.00 0.00 C ATOM 174 O GLY A 41 15.485 0.898 0.969 1.00 0.00 O ATOM 0 H GLY A 41 17.193 -2.345 2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.454 -0.232 3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.855 0.330 2.267 1.00 0.00 H new ATOM 178 N LEU A 42 16.130 -1.053 0.087 1.00 0.00 N ATOM 179 CA LEU A 42 15.415 -0.880 -1.148 1.00 0.00 C ATOM 180 C LEU A 42 13.960 -1.259 -1.013 1.00 0.00 C ATOM 181 O LEU A 42 13.098 -0.690 -1.678 1.00 0.00 O ATOM 182 CB LEU A 42 16.081 -1.699 -2.247 1.00 0.00 C ATOM 183 CG LEU A 42 17.543 -1.350 -2.564 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.079 -2.251 -3.660 1.00 0.00 C ATOM 185 CD2 LEU A 42 17.683 0.116 -2.963 1.00 0.00 C ATOM 0 H LEU A 42 16.610 -1.949 0.168 1.00 0.00 H new ATOM 0 HA LEU A 42 15.449 0.177 -1.412 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.033 -2.751 -1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 42 15.496 -1.586 -3.160 1.00 0.00 H new ATOM 0 HG LEU A 42 18.131 -1.512 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.116 -1.989 -3.871 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.026 -3.290 -3.335 1.00 0.00 H new ATOM 0 HD13 LEU A 42 17.481 -2.122 -4.562 1.00 0.00 H new ATOM 0 HD21 LEU A 42 18.728 0.335 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 42 17.078 0.311 -3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 42 17.343 0.750 -2.144 1.00 0.00 H new ATOM 197 N HIS A 43 13.680 -2.203 -0.143 1.00 0.00 N ATOM 198 CA HIS A 43 12.312 -2.637 0.051 1.00 0.00 C ATOM 199 C HIS A 43 11.643 -1.715 1.019 1.00 0.00 C ATOM 200 O HIS A 43 11.657 -1.941 2.236 1.00 0.00 O ATOM 201 CB HIS A 43 12.171 -4.087 0.538 1.00 0.00 C ATOM 202 CG HIS A 43 12.818 -5.127 -0.329 1.00 0.00 C ATOM 203 ND1 HIS A 43 13.904 -5.895 -0.120 1.00 0.00 N flip ATOM 204 CD2 HIS A 43 12.332 -5.503 -1.556 1.00 0.00 C flip ATOM 205 CE1 HIS A 43 14.045 -6.709 -1.199 1.00 0.00 C flip ATOM 206 NE2 HIS A 43 13.091 -6.461 -2.049 1.00 0.00 N flip ATOM 0 H HIS A 43 14.371 -2.681 0.436 1.00 0.00 H new ATOM 0 HA HIS A 43 11.834 -2.605 -0.928 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.596 -4.158 1.539 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.110 -4.321 0.625 1.00 0.00 H new ATOM 0 HD2 HIS A 43 11.464 -5.081 -2.041 1.00 0.00 H new ATOM 0 HE1 HIS A 43 14.825 -7.445 -1.330 1.00 0.00 H new ATOM 0 HE2 HIS A 43 12.954 -6.929 -2.945 1.00 0.00 H new ATOM 215 N ARG A 44 11.145 -0.651 0.502 1.00 0.00 N ATOM 216 CA ARG A 44 10.498 0.337 1.289 1.00 0.00 C ATOM 217 C ARG A 44 9.290 0.902 0.613 1.00 0.00 C ATOM 218 O ARG A 44 9.207 0.973 -0.611 1.00 0.00 O ATOM 219 CB ARG A 44 11.466 1.462 1.639 1.00 0.00 C ATOM 220 CG ARG A 44 12.165 2.103 0.443 1.00 0.00 C ATOM 221 CD ARG A 44 13.147 3.181 0.875 1.00 0.00 C ATOM 222 NE ARG A 44 13.838 3.785 -0.271 1.00 0.00 N ATOM 223 CZ ARG A 44 14.991 4.480 -0.206 1.00 0.00 C ATOM 224 NH1 ARG A 44 15.614 4.659 0.958 1.00 0.00 N ATOM 225 NH2 ARG A 44 15.516 4.998 -1.312 1.00 0.00 N ATOM 0 H ARG A 44 11.175 -0.438 -0.495 1.00 0.00 H new ATOM 0 HA ARG A 44 10.166 -0.156 2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.921 2.235 2.180 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.224 1.072 2.318 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.693 1.336 -0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.420 2.536 -0.224 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.615 3.956 1.427 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.881 2.751 1.556 1.00 0.00 H new ATOM 0 HE ARG A 44 13.411 3.669 -1.190 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.219 4.268 1.813 1.00 0.00 H new ATOM 0 HH12 ARG A 44 16.486 5.187 0.994 1.00 0.00 H new ATOM 0 HH21 ARG A 44 15.046 4.869 -2.208 1.00 0.00 H new ATOM 0 HH22 ARG A 44 16.388 5.524 -1.264 1.00 0.00 H new ATOM 239 N CYS A 45 8.359 1.265 1.418 1.00 0.00 N ATOM 240 CA CYS A 45 7.177 1.961 0.981 1.00 0.00 C ATOM 241 C CYS A 45 7.440 3.426 1.198 1.00 0.00 C ATOM 242 O CYS A 45 7.631 3.850 2.339 1.00 0.00 O ATOM 243 CB CYS A 45 5.942 1.488 1.789 1.00 0.00 C ATOM 244 SG CYS A 45 4.388 2.474 1.567 1.00 0.00 S ATOM 0 H CYS A 45 8.386 1.089 2.422 1.00 0.00 H new ATOM 0 HA CYS A 45 6.962 1.760 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.732 0.453 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.203 1.494 2.847 1.00 0.00 H new ATOM 0 HG CYS A 45 3.942 2.848 2.729 1.00 0.00 H new ATOM 249 N LEU A 46 7.460 4.192 0.136 1.00 0.00 N ATOM 250 CA LEU A 46 7.764 5.616 0.230 1.00 0.00 C ATOM 251 C LEU A 46 6.716 6.364 1.016 1.00 0.00 C ATOM 252 O LEU A 46 7.032 7.290 1.753 1.00 0.00 O ATOM 253 CB LEU A 46 7.971 6.232 -1.148 1.00 0.00 C ATOM 254 CG LEU A 46 9.185 5.737 -1.920 1.00 0.00 C ATOM 255 CD1 LEU A 46 9.271 6.396 -3.283 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.471 5.960 -1.129 1.00 0.00 C ATOM 0 H LEU A 46 7.270 3.862 -0.810 1.00 0.00 H new ATOM 0 HA LEU A 46 8.702 5.709 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.081 6.042 -1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 46 8.053 7.313 -1.033 1.00 0.00 H new ATOM 0 HG LEU A 46 9.065 4.664 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.148 6.024 -3.813 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.374 6.163 -3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.353 7.476 -3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.321 5.596 -1.706 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.596 7.024 -0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.416 5.419 -0.184 1.00 0.00 H new ATOM 268 N ALA A 47 5.482 5.932 0.888 1.00 0.00 N ATOM 269 CA ALA A 47 4.370 6.538 1.610 1.00 0.00 C ATOM 270 C ALA A 47 4.503 6.338 3.126 1.00 0.00 C ATOM 271 O ALA A 47 3.940 7.101 3.911 1.00 0.00 O ATOM 272 CB ALA A 47 3.047 5.977 1.114 1.00 0.00 C ATOM 0 H ALA A 47 5.214 5.154 0.285 1.00 0.00 H new ATOM 0 HA ALA A 47 4.394 7.610 1.415 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.227 6.440 1.663 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.937 6.190 0.051 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.027 4.899 1.272 1.00 0.00 H new ATOM 278 N CYS A 48 5.244 5.318 3.535 1.00 0.00 N ATOM 279 CA CYS A 48 5.427 5.061 4.956 1.00 0.00 C ATOM 280 C CYS A 48 6.818 5.400 5.450 1.00 0.00 C ATOM 281 O CYS A 48 7.014 5.575 6.647 1.00 0.00 O ATOM 282 CB CYS A 48 5.002 3.631 5.356 1.00 0.00 C ATOM 283 SG CYS A 48 3.302 3.367 5.126 1.00 0.00 S ATOM 0 H CYS A 48 5.721 4.664 2.914 1.00 0.00 H new ATOM 0 HA CYS A 48 4.751 5.747 5.467 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.564 2.908 4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.257 3.456 6.401 1.00 0.00 H new ATOM 0 HG CYS A 48 3.112 2.188 4.612 1.00 0.00 H new ATOM 288 N ALA A 49 7.778 5.493 4.524 1.00 0.00 N ATOM 289 CA ALA A 49 9.186 5.784 4.847 1.00 0.00 C ATOM 290 C ALA A 49 9.758 4.690 5.751 1.00 0.00 C ATOM 291 O ALA A 49 10.771 4.880 6.425 1.00 0.00 O ATOM 292 CB ALA A 49 9.330 7.171 5.489 1.00 0.00 C ATOM 0 H ALA A 49 7.604 5.369 3.527 1.00 0.00 H new ATOM 0 HA ALA A 49 9.759 5.795 3.920 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.379 7.359 5.717 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.967 7.931 4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.747 7.208 6.409 1.00 0.00 H new ATOM 298 N ARG A 50 9.141 3.528 5.705 1.00 0.00 N ATOM 299 CA ARG A 50 9.543 2.416 6.531 1.00 0.00 C ATOM 300 C ARG A 50 10.276 1.436 5.683 1.00 0.00 C ATOM 301 O ARG A 50 9.991 1.300 4.484 1.00 0.00 O ATOM 302 CB ARG A 50 8.337 1.699 7.153 1.00 0.00 C ATOM 303 CG ARG A 50 7.419 2.528 8.052 1.00 0.00 C ATOM 304 CD ARG A 50 8.100 3.091 9.304 1.00 0.00 C ATOM 305 NE ARG A 50 9.047 4.184 9.024 1.00 0.00 N ATOM 306 CZ ARG A 50 8.864 5.455 9.425 1.00 0.00 C ATOM 307 NH1 ARG A 50 7.737 5.802 10.047 1.00 0.00 N ATOM 308 NH2 ARG A 50 9.794 6.367 9.194 1.00 0.00 N ATOM 0 H ARG A 50 8.348 3.331 5.094 1.00 0.00 H new ATOM 0 HA ARG A 50 10.168 2.803 7.336 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.735 1.287 6.344 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.709 0.856 7.735 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.012 3.356 7.471 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.576 1.909 8.359 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.335 3.453 9.991 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.629 2.285 9.812 1.00 0.00 H new ATOM 0 HE ARG A 50 9.891 3.964 8.495 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.014 5.104 10.219 1.00 0.00 H new ATOM 0 HH12 ARG A 50 7.598 6.766 10.351 1.00 0.00 H new ATOM 0 HH21 ARG A 50 10.654 6.108 8.710 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.651 7.330 9.500 1.00 0.00 H new ATOM 322 N TYR A 51 11.197 0.760 6.284 1.00 0.00 N ATOM 323 CA TYR A 51 12.002 -0.179 5.630 1.00 0.00 C ATOM 324 C TYR A 51 11.570 -1.573 6.006 1.00 0.00 C ATOM 325 O TYR A 51 11.309 -1.868 7.182 1.00 0.00 O ATOM 326 CB TYR A 51 13.442 0.062 6.018 1.00 0.00 C ATOM 327 CG TYR A 51 13.991 1.378 5.520 1.00 0.00 C ATOM 328 CD1 TYR A 51 13.883 2.543 6.275 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.602 1.456 4.286 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.373 3.743 5.802 1.00 0.00 C ATOM 331 CE2 TYR A 51 15.099 2.646 3.810 1.00 0.00 C ATOM 332 CZ TYR A 51 14.982 3.785 4.567 1.00 0.00 C ATOM 333 OH TYR A 51 15.465 4.974 4.077 1.00 0.00 O ATOM 0 H TYR A 51 11.406 0.860 7.277 1.00 0.00 H new ATOM 0 HA TYR A 51 11.901 -0.074 4.550 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.527 0.030 7.104 1.00 0.00 H new ATOM 0 HB3 TYR A 51 14.056 -0.749 5.627 1.00 0.00 H new ATOM 0 HD1 TYR A 51 13.409 2.507 7.245 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.692 0.565 3.682 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.280 4.641 6.395 1.00 0.00 H new ATOM 0 HE2 TYR A 51 15.580 2.685 2.844 1.00 0.00 H new ATOM 0 HH TYR A 51 16.228 4.799 3.487 1.00 0.00 H new ATOM 343 N PHE A 52 11.471 -2.411 5.020 1.00 0.00 N ATOM 344 CA PHE A 52 11.048 -3.767 5.208 1.00 0.00 C ATOM 345 C PHE A 52 12.192 -4.679 4.872 1.00 0.00 C ATOM 346 O PHE A 52 13.042 -4.326 4.048 1.00 0.00 O ATOM 347 CB PHE A 52 9.838 -4.073 4.319 1.00 0.00 C ATOM 348 CG PHE A 52 8.646 -3.193 4.602 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.598 -1.893 4.122 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.588 -3.658 5.357 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.523 -1.080 4.384 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.508 -2.844 5.623 1.00 0.00 C ATOM 353 CZ PHE A 52 6.478 -1.553 5.134 1.00 0.00 C ATOM 0 H PHE A 52 11.684 -2.171 4.052 1.00 0.00 H new ATOM 0 HA PHE A 52 10.751 -3.921 6.245 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.126 -3.956 3.274 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.551 -5.116 4.456 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.420 -1.514 3.532 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.607 -4.667 5.742 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.501 -0.071 4.000 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.685 -3.216 6.214 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.631 -0.916 5.343 1.00 0.00 H new ATOM 363 N ILE A 53 12.228 -5.829 5.499 1.00 0.00 N ATOM 364 CA ILE A 53 13.286 -6.773 5.304 1.00 0.00 C ATOM 365 C ILE A 53 13.245 -7.431 3.925 1.00 0.00 C ATOM 366 O ILE A 53 14.282 -7.758 3.361 1.00 0.00 O ATOM 367 CB ILE A 53 13.297 -7.841 6.408 1.00 0.00 C ATOM 368 CG1 ILE A 53 11.951 -8.579 6.487 1.00 0.00 C ATOM 369 CG2 ILE A 53 13.666 -7.215 7.748 1.00 0.00 C ATOM 370 CD1 ILE A 53 11.903 -9.667 7.530 1.00 0.00 C ATOM 0 H ILE A 53 11.516 -6.133 6.163 1.00 0.00 H new ATOM 0 HA ILE A 53 14.213 -6.203 5.362 1.00 0.00 H new ATOM 0 HB ILE A 53 14.056 -8.582 6.157 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.164 -7.855 6.697 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.731 -9.015 5.513 1.00 0.00 H new ATOM 0 HG21 ILE A 53 13.670 -7.984 8.520 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.657 -6.765 7.679 1.00 0.00 H new ATOM 0 HG23 ILE A 53 12.936 -6.447 8.004 1.00 0.00 H new ATOM 0 HD11 ILE A 53 10.920 -10.137 7.520 1.00 0.00 H new ATOM 0 HD12 ILE A 53 12.665 -10.415 7.311 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.089 -9.236 8.514 1.00 0.00 H new ATOM 382 N ASP A 54 12.066 -7.607 3.371 1.00 0.00 N ATOM 383 CA ASP A 54 11.959 -8.223 2.057 1.00 0.00 C ATOM 384 C ASP A 54 10.786 -7.681 1.295 1.00 0.00 C ATOM 385 O ASP A 54 9.996 -6.894 1.826 1.00 0.00 O ATOM 386 CB ASP A 54 11.887 -9.755 2.136 1.00 0.00 C ATOM 387 CG ASP A 54 10.711 -10.258 2.918 1.00 0.00 C ATOM 388 OD1 ASP A 54 9.602 -10.265 2.401 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.884 -10.641 4.062 1.00 0.00 O ATOM 0 H ASP A 54 11.179 -7.339 3.797 1.00 0.00 H new ATOM 0 HA ASP A 54 12.871 -7.966 1.518 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.842 -10.161 1.126 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.804 -10.131 2.591 1.00 0.00 H new ATOM 394 N SER A 55 10.667 -8.100 0.054 1.00 0.00 N ATOM 395 CA SER A 55 9.635 -7.618 -0.823 1.00 0.00 C ATOM 396 C SER A 55 8.305 -8.287 -0.512 1.00 0.00 C ATOM 397 O SER A 55 7.273 -7.702 -0.745 1.00 0.00 O ATOM 398 CB SER A 55 10.034 -7.854 -2.290 1.00 0.00 C ATOM 399 OG SER A 55 9.087 -7.310 -3.188 1.00 0.00 O ATOM 0 H SER A 55 11.288 -8.788 -0.372 1.00 0.00 H new ATOM 0 HA SER A 55 9.516 -6.546 -0.663 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.010 -7.407 -2.477 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.133 -8.924 -2.472 1.00 0.00 H new ATOM 0 HG SER A 55 9.376 -7.478 -4.109 1.00 0.00 H new ATOM 405 N THR A 56 8.335 -9.490 0.041 1.00 0.00 N ATOM 406 CA THR A 56 7.117 -10.195 0.360 1.00 0.00 C ATOM 407 C THR A 56 6.399 -9.456 1.500 1.00 0.00 C ATOM 408 O THR A 56 5.187 -9.218 1.441 1.00 0.00 O ATOM 409 CB THR A 56 7.420 -11.631 0.784 1.00 0.00 C ATOM 410 OG1 THR A 56 8.283 -12.253 -0.198 1.00 0.00 O ATOM 411 CG2 THR A 56 6.139 -12.444 0.897 1.00 0.00 C ATOM 0 H THR A 56 9.191 -9.992 0.275 1.00 0.00 H new ATOM 0 HA THR A 56 6.480 -10.228 -0.524 1.00 0.00 H new ATOM 0 HB THR A 56 7.910 -11.605 1.757 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.479 -13.174 0.075 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.380 -13.463 1.200 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.484 -11.990 1.640 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.634 -12.463 -0.069 1.00 0.00 H new ATOM 419 N ASN A 57 7.172 -9.067 2.514 1.00 0.00 N ATOM 420 CA ASN A 57 6.676 -8.291 3.620 1.00 0.00 C ATOM 421 C ASN A 57 6.173 -6.939 3.160 1.00 0.00 C ATOM 422 O ASN A 57 5.082 -6.508 3.528 1.00 0.00 O ATOM 423 CB ASN A 57 7.757 -8.127 4.704 1.00 0.00 C ATOM 424 CG ASN A 57 7.818 -9.263 5.723 1.00 0.00 C ATOM 425 OD1 ASN A 57 7.107 -9.248 6.723 1.00 0.00 O ATOM 426 ND2 ASN A 57 8.692 -10.203 5.535 1.00 0.00 N ATOM 0 H ASN A 57 8.165 -9.290 2.579 1.00 0.00 H new ATOM 0 HA ASN A 57 5.835 -8.833 4.053 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.729 -8.041 4.218 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.581 -7.191 5.234 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.797 -10.947 6.225 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.274 -10.198 4.697 1.00 0.00 H new ATOM 433 N LEU A 58 6.960 -6.296 2.343 1.00 0.00 N ATOM 434 CA LEU A 58 6.623 -5.003 1.804 1.00 0.00 C ATOM 435 C LEU A 58 5.368 -5.068 0.909 1.00 0.00 C ATOM 436 O LEU A 58 4.465 -4.247 1.029 1.00 0.00 O ATOM 437 CB LEU A 58 7.871 -4.407 1.103 1.00 0.00 C ATOM 438 CG LEU A 58 7.718 -3.120 0.305 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.152 -3.376 -1.056 1.00 0.00 C ATOM 440 CD2 LEU A 58 6.905 -2.101 1.074 1.00 0.00 C ATOM 0 H LEU A 58 7.861 -6.655 2.028 1.00 0.00 H new ATOM 0 HA LEU A 58 6.347 -4.323 2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.628 -4.233 1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.267 -5.168 0.430 1.00 0.00 H new ATOM 0 HG LEU A 58 8.713 -2.701 0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.058 -2.433 -1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.815 -4.043 -1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.170 -3.839 -0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.810 -1.190 0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.914 -2.506 1.279 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.405 -1.872 2.015 1.00 0.00 H new ATOM 452 N LYS A 59 5.340 -6.017 0.031 1.00 0.00 N ATOM 453 CA LYS A 59 4.170 -6.244 -0.841 1.00 0.00 C ATOM 454 C LYS A 59 2.911 -6.555 -0.006 1.00 0.00 C ATOM 455 O LYS A 59 1.808 -6.087 -0.324 1.00 0.00 O ATOM 456 CB LYS A 59 4.445 -7.353 -1.868 1.00 0.00 C ATOM 457 CG LYS A 59 3.284 -7.625 -2.823 1.00 0.00 C ATOM 458 CD LYS A 59 3.619 -8.713 -3.841 1.00 0.00 C ATOM 459 CE LYS A 59 4.756 -8.300 -4.780 1.00 0.00 C ATOM 460 NZ LYS A 59 4.414 -7.102 -5.588 1.00 0.00 N ATOM 0 H LYS A 59 6.109 -6.669 -0.123 1.00 0.00 H new ATOM 0 HA LYS A 59 3.985 -5.324 -1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.325 -7.082 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.686 -8.273 -1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.406 -7.924 -2.250 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.024 -6.706 -3.348 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.899 -9.626 -3.315 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.731 -8.943 -4.429 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.652 -8.096 -4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.993 -9.129 -5.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.127 -6.971 -6.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.478 -7.232 -6.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.396 -6.263 -4.974 1.00 0.00 H new ATOM 474 N THR A 60 3.087 -7.327 1.066 1.00 0.00 N ATOM 475 CA THR A 60 2.011 -7.612 2.005 1.00 0.00 C ATOM 476 C THR A 60 1.527 -6.316 2.661 1.00 0.00 C ATOM 477 O THR A 60 0.339 -6.142 2.953 1.00 0.00 O ATOM 478 CB THR A 60 2.483 -8.600 3.079 1.00 0.00 C ATOM 479 OG1 THR A 60 2.781 -9.871 2.478 1.00 0.00 O ATOM 480 CG2 THR A 60 1.462 -8.775 4.182 1.00 0.00 C ATOM 0 H THR A 60 3.975 -7.768 1.304 1.00 0.00 H new ATOM 0 HA THR A 60 1.184 -8.063 1.457 1.00 0.00 H new ATOM 0 HB THR A 60 3.384 -8.186 3.532 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.692 -9.856 2.116 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.840 -9.483 4.919 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.278 -7.814 4.663 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.531 -9.153 3.760 1.00 0.00 H new ATOM 488 N HIS A 61 2.448 -5.417 2.851 1.00 0.00 N ATOM 489 CA HIS A 61 2.164 -4.119 3.395 1.00 0.00 C ATOM 490 C HIS A 61 1.199 -3.293 2.494 1.00 0.00 C ATOM 491 O HIS A 61 0.432 -2.476 2.995 1.00 0.00 O ATOM 492 CB HIS A 61 3.484 -3.372 3.704 1.00 0.00 C ATOM 493 CG HIS A 61 3.299 -1.935 3.988 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.779 -1.461 5.152 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.468 -0.867 3.194 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.625 -0.179 5.046 1.00 0.00 C ATOM 497 NE2 HIS A 61 3.038 0.196 3.892 1.00 0.00 N ATOM 0 H HIS A 61 3.432 -5.566 2.629 1.00 0.00 H new ATOM 0 HA HIS A 61 1.629 -4.254 4.335 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.966 -3.844 4.560 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.161 -3.482 2.856 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.549 -2.022 5.972 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.870 -0.863 2.192 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.215 0.469 5.807 1.00 0.00 H new ATOM 505 N PHE A 62 1.223 -3.496 1.182 1.00 0.00 N ATOM 506 CA PHE A 62 0.291 -2.736 0.339 1.00 0.00 C ATOM 507 C PHE A 62 -0.943 -3.553 0.083 1.00 0.00 C ATOM 508 O PHE A 62 -1.882 -3.096 -0.569 1.00 0.00 O ATOM 509 CB PHE A 62 0.858 -2.328 -1.005 1.00 0.00 C ATOM 510 CG PHE A 62 2.207 -1.750 -0.983 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.483 -0.605 -0.271 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.208 -2.367 -1.675 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.750 -0.089 -0.252 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.466 -1.875 -1.666 1.00 0.00 C ATOM 515 CZ PHE A 62 4.766 -0.738 -0.963 1.00 0.00 C ATOM 0 H PHE A 62 1.841 -4.144 0.693 1.00 0.00 H new ATOM 0 HA PHE A 62 0.075 -1.824 0.896 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.870 -3.204 -1.654 1.00 0.00 H new ATOM 0 HB3 PHE A 62 0.181 -1.604 -1.459 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.694 -0.111 0.276 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.991 -3.262 -2.239 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.964 0.810 0.306 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.243 -2.383 -2.218 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.773 -0.348 -0.958 1.00 0.00 H new ATOM 525 N ARG A 63 -0.946 -4.775 0.592 1.00 0.00 N ATOM 526 CA ARG A 63 -2.055 -5.652 0.447 1.00 0.00 C ATOM 527 C ARG A 63 -3.193 -5.135 1.314 1.00 0.00 C ATOM 528 O ARG A 63 -4.365 -5.490 1.127 1.00 0.00 O ATOM 529 CB ARG A 63 -1.625 -7.065 0.801 1.00 0.00 C ATOM 530 CG ARG A 63 -2.659 -8.111 0.560 1.00 0.00 C ATOM 531 CD ARG A 63 -2.069 -9.499 0.719 1.00 0.00 C ATOM 532 NE ARG A 63 -0.973 -9.730 -0.248 1.00 0.00 N ATOM 533 CZ ARG A 63 -0.299 -10.873 -0.399 1.00 0.00 C ATOM 534 NH1 ARG A 63 -0.619 -11.938 0.324 1.00 0.00 N ATOM 535 NH2 ARG A 63 0.684 -10.950 -1.296 1.00 0.00 N ATOM 0 H ARG A 63 -0.166 -5.171 1.117 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.413 -5.682 -0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -0.735 -7.314 0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -1.341 -7.091 1.853 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -3.485 -7.980 1.259 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -3.070 -7.998 -0.443 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -1.693 -9.623 1.735 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -2.849 -10.247 0.574 1.00 0.00 H new ATOM 0 HE ARG A 63 -0.710 -8.950 -0.850 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -1.382 -11.886 0.998 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -0.102 -12.809 0.206 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.920 -10.137 -1.865 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.200 -11.822 -1.413 1.00 0.00 H new ATOM 549 N SER A 64 -2.833 -4.274 2.256 1.00 0.00 N ATOM 550 CA SER A 64 -3.777 -3.544 3.029 1.00 0.00 C ATOM 551 C SER A 64 -4.412 -2.494 2.091 1.00 0.00 C ATOM 552 O SER A 64 -3.819 -1.444 1.808 1.00 0.00 O ATOM 553 CB SER A 64 -3.059 -2.863 4.203 1.00 0.00 C ATOM 554 OG SER A 64 -2.306 -3.814 4.960 1.00 0.00 O ATOM 0 H SER A 64 -1.861 -4.074 2.493 1.00 0.00 H new ATOM 0 HA SER A 64 -4.547 -4.196 3.442 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.396 -2.084 3.827 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.790 -2.375 4.848 1.00 0.00 H new ATOM 0 HG SER A 64 -1.855 -3.359 5.702 1.00 0.00 H new ATOM 560 N LYS A 65 -5.579 -2.826 1.562 1.00 0.00 N ATOM 561 CA LYS A 65 -6.278 -1.997 0.568 1.00 0.00 C ATOM 562 C LYS A 65 -6.613 -0.594 1.057 1.00 0.00 C ATOM 563 O LYS A 65 -6.723 0.337 0.242 1.00 0.00 O ATOM 564 CB LYS A 65 -7.541 -2.686 -0.015 1.00 0.00 C ATOM 565 CG LYS A 65 -8.681 -3.008 0.972 1.00 0.00 C ATOM 566 CD LYS A 65 -8.317 -4.082 1.985 1.00 0.00 C ATOM 567 CE LYS A 65 -9.471 -4.358 2.927 1.00 0.00 C ATOM 568 NZ LYS A 65 -9.138 -5.395 3.917 1.00 0.00 N ATOM 0 H LYS A 65 -6.078 -3.681 1.806 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.553 -1.885 -0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.944 -2.047 -0.801 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -7.231 -3.617 -0.489 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.960 -2.098 1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.558 -3.331 0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.042 -4.999 1.464 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.445 -3.766 2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -9.745 -3.438 3.444 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.342 -4.672 2.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.954 -5.553 4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.901 -6.281 3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.323 -5.085 4.484 1.00 0.00 H new ATOM 582 N ASP A 66 -6.762 -0.422 2.367 1.00 0.00 N ATOM 583 CA ASP A 66 -7.095 0.894 2.910 1.00 0.00 C ATOM 584 C ASP A 66 -5.952 1.847 2.690 1.00 0.00 C ATOM 585 O ASP A 66 -6.149 3.019 2.455 1.00 0.00 O ATOM 586 CB ASP A 66 -7.426 0.836 4.396 1.00 0.00 C ATOM 587 CG ASP A 66 -7.909 2.189 4.938 1.00 0.00 C ATOM 588 OD1 ASP A 66 -9.122 2.492 4.805 1.00 0.00 O ATOM 589 OD2 ASP A 66 -7.090 2.957 5.498 1.00 0.00 O ATOM 0 H ASP A 66 -6.660 -1.161 3.062 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.982 1.245 2.383 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.196 0.083 4.565 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.543 0.519 4.951 1.00 0.00 H new ATOM 594 N HIS A 67 -4.759 1.302 2.712 1.00 0.00 N ATOM 595 CA HIS A 67 -3.522 2.072 2.579 1.00 0.00 C ATOM 596 C HIS A 67 -3.424 2.765 1.267 1.00 0.00 C ATOM 597 O HIS A 67 -3.243 3.947 1.215 1.00 0.00 O ATOM 598 CB HIS A 67 -2.313 1.175 2.724 1.00 0.00 C ATOM 599 CG HIS A 67 -1.009 1.848 2.678 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.838 3.126 3.167 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.169 1.317 2.554 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.413 3.316 3.385 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.053 2.255 3.041 1.00 0.00 N ATOM 0 H HIS A 67 -4.607 0.300 2.824 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.545 2.818 3.373 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.392 0.641 3.671 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.342 0.426 1.932 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.407 0.343 2.153 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.854 4.215 3.789 1.00 0.00 H new ATOM 0 HE2 HIS A 67 2.062 2.127 3.117 1.00 0.00 H new ATOM 611 N LYS A 68 -3.518 2.029 0.227 1.00 0.00 N ATOM 612 CA LYS A 68 -3.331 2.578 -1.093 1.00 0.00 C ATOM 613 C LYS A 68 -4.457 3.557 -1.427 1.00 0.00 C ATOM 614 O LYS A 68 -4.264 4.527 -2.161 1.00 0.00 O ATOM 615 CB LYS A 68 -3.193 1.460 -2.087 1.00 0.00 C ATOM 616 CG LYS A 68 -2.053 0.471 -1.736 1.00 0.00 C ATOM 617 CD LYS A 68 -1.942 -0.614 -2.805 1.00 0.00 C ATOM 618 CE LYS A 68 -1.611 -0.033 -4.176 1.00 0.00 C ATOM 619 NZ LYS A 68 -1.528 -1.075 -5.220 1.00 0.00 N ATOM 0 H LYS A 68 -3.725 1.031 0.247 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.408 3.156 -1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.135 0.914 -2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.009 1.881 -3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.108 1.009 -1.655 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.245 0.015 -0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.170 -1.328 -2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -2.881 -1.165 -2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.372 0.696 -4.453 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.662 0.501 -4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -1.301 -0.633 -6.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.784 -1.757 -4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.441 -1.569 -5.291 1.00 0.00 H new