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 -121:sc= -2.31! USER MOD Set 1.2: A 48 CYS SG : rot 144:sc= 0.256 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.221 K(o=-2.1,f=-5.2) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.295 K(o=-2.1,f=-6.8) USER MOD Single : A 43 HIS :FLIP no HD1:sc= -1.95! C(o=-2.7!,f=-1.9!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 82:sc= 1.06 USER MOD Single : A 57 ASN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 91:sc= 1.24 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 16.947 -3.002 6.594 1.00 0.00 N ATOM 144 CA PRO A 38 15.983 -4.030 6.233 1.00 0.00 C ATOM 145 C PRO A 38 15.860 -4.141 4.724 1.00 0.00 C ATOM 146 O PRO A 38 15.516 -3.160 4.033 1.00 0.00 O ATOM 147 CB PRO A 38 14.665 -3.538 6.857 1.00 0.00 C ATOM 148 CG PRO A 38 15.083 -2.516 7.852 1.00 0.00 C ATOM 149 CD PRO A 38 16.292 -1.870 7.260 1.00 0.00 C ATOM 0 HA PRO A 38 16.269 -5.021 6.587 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.004 -3.111 6.103 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.121 -4.355 7.332 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.291 -1.787 8.025 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.312 -2.973 8.815 1.00 0.00 H new ATOM 0 HD2 PRO A 38 16.029 -1.079 6.557 1.00 0.00 H new ATOM 0 HD3 PRO A 38 16.929 -1.421 8.022 1.00 0.00 H new ATOM 157 N GLY A 39 16.196 -5.310 4.212 1.00 0.00 N ATOM 158 CA GLY A 39 16.154 -5.551 2.800 1.00 0.00 C ATOM 159 C GLY A 39 17.156 -4.694 2.065 1.00 0.00 C ATOM 160 O GLY A 39 16.953 -4.341 0.898 1.00 0.00 O ATOM 0 H GLY A 39 16.503 -6.109 4.767 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.359 -6.603 2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.152 -5.345 2.424 1.00 0.00 H new ATOM 164 N GLY A 40 18.221 -4.319 2.772 1.00 0.00 N ATOM 165 CA GLY A 40 19.256 -3.491 2.203 1.00 0.00 C ATOM 166 C GLY A 40 18.806 -2.064 1.991 1.00 0.00 C ATOM 167 O GLY A 40 19.479 -1.290 1.321 1.00 0.00 O ATOM 0 H GLY A 40 18.380 -4.583 3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.126 -3.500 2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.572 -3.914 1.249 1.00 0.00 H new ATOM 171 N GLY A 41 17.654 -1.719 2.555 1.00 0.00 N ATOM 172 CA GLY A 41 17.117 -0.387 2.397 1.00 0.00 C ATOM 173 C GLY A 41 16.471 -0.194 1.035 1.00 0.00 C ATOM 174 O GLY A 41 16.134 0.924 0.644 1.00 0.00 O ATOM 0 H GLY A 41 17.082 -2.345 3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.381 -0.197 3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.915 0.344 2.527 1.00 0.00 H new ATOM 178 N LEU A 42 16.304 -1.287 0.309 1.00 0.00 N ATOM 179 CA LEU A 42 15.735 -1.247 -1.009 1.00 0.00 C ATOM 180 C LEU A 42 14.239 -1.406 -0.961 1.00 0.00 C ATOM 181 O LEU A 42 13.508 -0.805 -1.748 1.00 0.00 O ATOM 182 CB LEU A 42 16.328 -2.360 -1.858 1.00 0.00 C ATOM 183 CG LEU A 42 17.842 -2.340 -2.055 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.271 -3.489 -2.940 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.288 -1.024 -2.644 1.00 0.00 C ATOM 0 H LEU A 42 16.562 -2.222 0.625 1.00 0.00 H new ATOM 0 HA LEU A 42 15.968 -0.277 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.056 -3.314 -1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 42 15.857 -2.327 -2.840 1.00 0.00 H new ATOM 0 HG LEU A 42 18.317 -2.454 -1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.353 -3.462 -3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 42 17.985 -4.433 -2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 42 17.785 -3.401 -3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.370 -1.032 -2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 42 17.806 -0.876 -3.610 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.011 -0.212 -1.972 1.00 0.00 H new ATOM 197 N HIS A 43 13.784 -2.181 -0.025 1.00 0.00 N ATOM 198 CA HIS A 43 12.389 -2.514 0.059 1.00 0.00 C ATOM 199 C HIS A 43 11.741 -1.607 1.042 1.00 0.00 C ATOM 200 O HIS A 43 11.769 -1.849 2.240 1.00 0.00 O ATOM 201 CB HIS A 43 12.167 -3.975 0.471 1.00 0.00 C ATOM 202 CG HIS A 43 12.890 -4.974 -0.380 1.00 0.00 C ATOM 203 ND1 HIS A 43 14.114 -5.520 -0.245 1.00 0.00 N flip ATOM 204 CD2 HIS A 43 12.354 -5.537 -1.502 1.00 0.00 C flip ATOM 205 CE1 HIS A 43 14.286 -6.394 -1.272 1.00 0.00 C flip ATOM 206 NE2 HIS A 43 13.212 -6.393 -2.019 1.00 0.00 N flip ATOM 0 H HIS A 43 14.364 -2.601 0.701 1.00 0.00 H new ATOM 0 HA HIS A 43 11.946 -2.389 -0.929 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.484 -4.100 1.506 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.099 -4.191 0.437 1.00 0.00 H new ATOM 0 HD2 HIS A 43 11.377 -5.315 -1.904 1.00 0.00 H new ATOM 0 HE1 HIS A 43 15.168 -6.993 -1.444 1.00 0.00 H new ATOM 0 HE2 HIS A 43 13.064 -6.957 -2.856 1.00 0.00 H new ATOM 215 N ARG A 44 11.241 -0.534 0.548 1.00 0.00 N ATOM 216 CA ARG A 44 10.595 0.442 1.360 1.00 0.00 C ATOM 217 C ARG A 44 9.433 1.083 0.673 1.00 0.00 C ATOM 218 O ARG A 44 9.428 1.269 -0.541 1.00 0.00 O ATOM 219 CB ARG A 44 11.577 1.502 1.816 1.00 0.00 C ATOM 220 CG ARG A 44 12.432 2.068 0.707 1.00 0.00 C ATOM 221 CD ARG A 44 13.387 3.114 1.224 1.00 0.00 C ATOM 222 NE ARG A 44 14.340 3.528 0.198 1.00 0.00 N ATOM 223 CZ ARG A 44 15.274 4.466 0.360 1.00 0.00 C ATOM 224 NH1 ARG A 44 15.286 5.223 1.453 1.00 0.00 N ATOM 225 NH2 ARG A 44 16.181 4.667 -0.586 1.00 0.00 N ATOM 0 H ARG A 44 11.267 -0.302 -0.445 1.00 0.00 H new ATOM 0 HA ARG A 44 10.208 -0.088 2.231 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.025 2.316 2.286 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.227 1.075 2.580 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.994 1.263 0.233 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.792 2.505 -0.060 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.825 3.981 1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.927 2.720 2.085 1.00 0.00 H new ATOM 0 HE ARG A 44 14.287 3.066 -0.710 1.00 0.00 H new ATOM 0 HH11 ARG A 44 14.578 5.088 2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 44 16.004 5.938 1.570 1.00 0.00 H new ATOM 0 HH21 ARG A 44 16.164 4.104 -1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 44 16.896 5.384 -0.463 1.00 0.00 H new ATOM 239 N CYS A 45 8.456 1.384 1.453 1.00 0.00 N ATOM 240 CA CYS A 45 7.299 2.111 0.998 1.00 0.00 C ATOM 241 C CYS A 45 7.546 3.559 1.337 1.00 0.00 C ATOM 242 O CYS A 45 7.652 3.901 2.518 1.00 0.00 O ATOM 243 CB CYS A 45 6.023 1.565 1.701 1.00 0.00 C ATOM 244 SG CYS A 45 4.452 2.485 1.422 1.00 0.00 S ATOM 0 H CYS A 45 8.427 1.134 2.441 1.00 0.00 H new ATOM 0 HA CYS A 45 7.140 1.998 -0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.874 0.535 1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.213 1.538 2.774 1.00 0.00 H new ATOM 0 HG CYS A 45 3.974 2.883 2.563 1.00 0.00 H new ATOM 249 N LEU A 46 7.639 4.399 0.329 1.00 0.00 N ATOM 250 CA LEU A 46 7.973 5.808 0.518 1.00 0.00 C ATOM 251 C LEU A 46 6.931 6.525 1.345 1.00 0.00 C ATOM 252 O LEU A 46 7.263 7.312 2.226 1.00 0.00 O ATOM 253 CB LEU A 46 8.175 6.511 -0.825 1.00 0.00 C ATOM 254 CG LEU A 46 9.303 5.980 -1.693 1.00 0.00 C ATOM 255 CD1 LEU A 46 9.388 6.755 -2.995 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.634 6.017 -0.951 1.00 0.00 C ATOM 0 H LEU A 46 7.487 4.133 -0.644 1.00 0.00 H new ATOM 0 HA LEU A 46 8.913 5.845 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.246 6.444 -1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 46 8.357 7.569 -0.635 1.00 0.00 H new ATOM 0 HG LEU A 46 9.083 4.939 -1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.202 6.359 -3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.449 6.656 -3.539 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.574 7.807 -2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.422 5.631 -1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.866 7.044 -0.670 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.567 5.402 -0.053 1.00 0.00 H new ATOM 268 N ALA A 47 5.677 6.207 1.098 1.00 0.00 N ATOM 269 CA ALA A 47 4.564 6.809 1.815 1.00 0.00 C ATOM 270 C ALA A 47 4.595 6.463 3.307 1.00 0.00 C ATOM 271 O ALA A 47 3.945 7.127 4.121 1.00 0.00 O ATOM 272 CB ALA A 47 3.249 6.381 1.199 1.00 0.00 C ATOM 0 H ALA A 47 5.397 5.524 0.394 1.00 0.00 H new ATOM 0 HA ALA A 47 4.662 7.891 1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.425 6.839 1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.215 6.699 0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 47 3.159 5.296 1.250 1.00 0.00 H new ATOM 278 N CYS A 48 5.334 5.420 3.670 1.00 0.00 N ATOM 279 CA CYS A 48 5.446 5.065 5.071 1.00 0.00 C ATOM 280 C CYS A 48 6.832 5.308 5.636 1.00 0.00 C ATOM 281 O CYS A 48 7.013 5.281 6.854 1.00 0.00 O ATOM 282 CB CYS A 48 4.961 3.639 5.330 1.00 0.00 C ATOM 283 SG CYS A 48 3.272 3.463 4.927 1.00 0.00 S ATOM 0 H CYS A 48 5.852 4.821 3.027 1.00 0.00 H new ATOM 0 HA CYS A 48 4.783 5.739 5.613 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.553 2.938 4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.116 3.384 6.378 1.00 0.00 H new ATOM 0 HG CYS A 48 3.068 2.284 4.418 1.00 0.00 H new ATOM 288 N ALA A 49 7.811 5.539 4.743 1.00 0.00 N ATOM 289 CA ALA A 49 9.221 5.775 5.115 1.00 0.00 C ATOM 290 C ALA A 49 9.788 4.585 5.891 1.00 0.00 C ATOM 291 O ALA A 49 10.817 4.685 6.557 1.00 0.00 O ATOM 292 CB ALA A 49 9.361 7.073 5.914 1.00 0.00 C ATOM 0 H ALA A 49 7.647 5.568 3.737 1.00 0.00 H new ATOM 0 HA ALA A 49 9.801 5.881 4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.407 7.227 6.177 1.00 0.00 H new ATOM 0 HB2 ALA A 49 9.012 7.911 5.311 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.764 7.007 6.823 1.00 0.00 H new ATOM 298 N ARG A 50 9.137 3.457 5.752 1.00 0.00 N ATOM 299 CA ARG A 50 9.505 2.268 6.459 1.00 0.00 C ATOM 300 C ARG A 50 10.174 1.307 5.566 1.00 0.00 C ATOM 301 O ARG A 50 9.843 1.204 4.375 1.00 0.00 O ATOM 302 CB ARG A 50 8.311 1.611 7.119 1.00 0.00 C ATOM 303 CG ARG A 50 7.711 2.411 8.241 1.00 0.00 C ATOM 304 CD ARG A 50 6.505 1.715 8.802 1.00 0.00 C ATOM 305 NE ARG A 50 6.807 0.384 9.347 1.00 0.00 N ATOM 306 CZ ARG A 50 5.934 -0.368 10.033 1.00 0.00 C ATOM 307 NH1 ARG A 50 4.702 0.083 10.260 1.00 0.00 N ATOM 308 NH2 ARG A 50 6.301 -1.568 10.484 1.00 0.00 N ATOM 0 H ARG A 50 8.330 3.343 5.138 1.00 0.00 H new ATOM 0 HA ARG A 50 10.201 2.569 7.242 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.545 1.433 6.364 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.613 0.637 7.503 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.452 2.557 9.027 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.431 3.401 7.880 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.070 2.332 9.588 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.752 1.618 8.019 1.00 0.00 H new ATOM 0 HE ARG A 50 7.742 0.007 9.193 1.00 0.00 H new ATOM 0 HH11 ARG A 50 4.423 1.000 9.912 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.038 -0.489 10.782 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.245 -1.913 10.307 1.00 0.00 H new ATOM 0 HH22 ARG A 50 5.638 -2.141 11.006 1.00 0.00 H new ATOM 322 N TYR A 51 11.077 0.597 6.137 1.00 0.00 N ATOM 323 CA TYR A 51 11.880 -0.334 5.471 1.00 0.00 C ATOM 324 C TYR A 51 11.408 -1.725 5.825 1.00 0.00 C ATOM 325 O TYR A 51 10.983 -1.967 6.958 1.00 0.00 O ATOM 326 CB TYR A 51 13.306 -0.146 5.940 1.00 0.00 C ATOM 327 CG TYR A 51 13.929 1.208 5.639 1.00 0.00 C ATOM 328 CD1 TYR A 51 13.811 2.268 6.534 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.647 1.414 4.477 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.393 3.496 6.270 1.00 0.00 C ATOM 331 CE2 TYR A 51 15.233 2.638 4.203 1.00 0.00 C ATOM 332 CZ TYR A 51 15.103 3.675 5.102 1.00 0.00 C ATOM 333 OH TYR A 51 15.698 4.896 4.834 1.00 0.00 O ATOM 0 H TYR A 51 11.278 0.661 7.135 1.00 0.00 H new ATOM 0 HA TYR A 51 11.821 -0.196 4.391 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.338 -0.308 7.017 1.00 0.00 H new ATOM 0 HB3 TYR A 51 13.924 -0.919 5.483 1.00 0.00 H new ATOM 0 HD1 TYR A 51 13.256 2.130 7.450 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.753 0.605 3.769 1.00 0.00 H new ATOM 0 HE1 TYR A 51 14.291 4.308 6.974 1.00 0.00 H new ATOM 0 HE2 TYR A 51 15.790 2.780 3.289 1.00 0.00 H new ATOM 0 HH TYR A 51 16.160 4.852 3.971 1.00 0.00 H new ATOM 343 N PHE A 52 11.458 -2.617 4.879 1.00 0.00 N ATOM 344 CA PHE A 52 11.006 -3.972 5.082 1.00 0.00 C ATOM 345 C PHE A 52 12.113 -4.917 4.693 1.00 0.00 C ATOM 346 O PHE A 52 12.846 -4.655 3.737 1.00 0.00 O ATOM 347 CB PHE A 52 9.760 -4.247 4.238 1.00 0.00 C ATOM 348 CG PHE A 52 8.625 -3.290 4.516 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.577 -2.057 3.890 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.624 -3.617 5.406 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.557 -1.170 4.146 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.597 -2.732 5.668 1.00 0.00 C ATOM 353 CZ PHE A 52 6.568 -1.505 5.032 1.00 0.00 C ATOM 0 H PHE A 52 11.813 -2.430 3.941 1.00 0.00 H new ATOM 0 HA PHE A 52 10.748 -4.118 6.131 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.025 -4.188 3.182 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.421 -5.266 4.425 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.353 -1.787 3.189 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.643 -4.575 5.903 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.536 -0.211 3.649 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.819 -2.998 6.368 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.766 -0.811 5.234 1.00 0.00 H new ATOM 363 N ILE A 53 12.229 -6.015 5.407 1.00 0.00 N ATOM 364 CA ILE A 53 13.302 -6.950 5.210 1.00 0.00 C ATOM 365 C ILE A 53 13.198 -7.729 3.905 1.00 0.00 C ATOM 366 O ILE A 53 14.195 -8.235 3.381 1.00 0.00 O ATOM 367 CB ILE A 53 13.497 -7.879 6.454 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.233 -8.680 6.867 1.00 0.00 C ATOM 369 CG2 ILE A 53 14.011 -7.092 7.632 1.00 0.00 C ATOM 370 CD1 ILE A 53 11.869 -9.835 5.963 1.00 0.00 C ATOM 0 H ILE A 53 11.575 -6.281 6.143 1.00 0.00 H new ATOM 0 HA ILE A 53 14.209 -6.353 5.111 1.00 0.00 H new ATOM 0 HB ILE A 53 14.234 -8.619 6.142 1.00 0.00 H new ATOM 0 HG12 ILE A 53 12.382 -9.064 7.876 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.387 -7.994 6.909 1.00 0.00 H new ATOM 0 HG21 ILE A 53 14.139 -7.757 8.486 1.00 0.00 H new ATOM 0 HG22 ILE A 53 14.969 -6.640 7.377 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.296 -6.309 7.886 1.00 0.00 H new ATOM 0 HD11 ILE A 53 10.972 -10.325 6.342 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.681 -9.463 4.956 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.691 -10.551 5.938 1.00 0.00 H new ATOM 382 N ASP A 54 12.006 -7.803 3.368 1.00 0.00 N ATOM 383 CA ASP A 54 11.777 -8.536 2.143 1.00 0.00 C ATOM 384 C ASP A 54 10.665 -7.887 1.353 1.00 0.00 C ATOM 385 O ASP A 54 9.802 -7.217 1.933 1.00 0.00 O ATOM 386 CB ASP A 54 11.450 -10.004 2.457 1.00 0.00 C ATOM 387 CG ASP A 54 11.171 -10.833 1.232 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.112 -11.287 0.574 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.004 -11.038 0.921 1.00 0.00 O ATOM 0 H ASP A 54 11.174 -7.363 3.760 1.00 0.00 H new ATOM 0 HA ASP A 54 12.683 -8.514 1.537 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.285 -10.445 3.002 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.583 -10.042 3.117 1.00 0.00 H new ATOM 394 N SER A 55 10.681 -8.070 0.047 1.00 0.00 N ATOM 395 CA SER A 55 9.695 -7.484 -0.839 1.00 0.00 C ATOM 396 C SER A 55 8.299 -8.019 -0.535 1.00 0.00 C ATOM 397 O SER A 55 7.323 -7.310 -0.711 1.00 0.00 O ATOM 398 CB SER A 55 10.073 -7.757 -2.304 1.00 0.00 C ATOM 399 OG SER A 55 9.162 -7.157 -3.198 1.00 0.00 O ATOM 0 H SER A 55 11.384 -8.633 -0.432 1.00 0.00 H new ATOM 0 HA SER A 55 9.682 -6.407 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.076 -7.378 -2.498 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.100 -8.833 -2.479 1.00 0.00 H new ATOM 0 HG SER A 55 9.433 -7.349 -4.120 1.00 0.00 H new ATOM 405 N THR A 56 8.208 -9.250 -0.048 1.00 0.00 N ATOM 406 CA THR A 56 6.931 -9.826 0.283 1.00 0.00 C ATOM 407 C THR A 56 6.310 -9.055 1.444 1.00 0.00 C ATOM 408 O THR A 56 5.125 -8.786 1.449 1.00 0.00 O ATOM 409 CB THR A 56 7.074 -11.295 0.658 1.00 0.00 C ATOM 410 OG1 THR A 56 7.835 -11.966 -0.361 1.00 0.00 O ATOM 411 CG2 THR A 56 5.713 -11.961 0.786 1.00 0.00 C ATOM 0 H THR A 56 9.007 -9.860 0.123 1.00 0.00 H new ATOM 0 HA THR A 56 6.285 -9.759 -0.592 1.00 0.00 H new ATOM 0 HB THR A 56 7.582 -11.361 1.620 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.791 -11.815 -0.208 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.845 -13.009 1.054 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.133 -11.458 1.560 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.184 -11.894 -0.165 1.00 0.00 H new ATOM 419 N ASN A 57 7.145 -8.648 2.396 1.00 0.00 N ATOM 420 CA ASN A 57 6.708 -7.866 3.526 1.00 0.00 C ATOM 421 C ASN A 57 6.246 -6.509 3.089 1.00 0.00 C ATOM 422 O ASN A 57 5.221 -6.004 3.554 1.00 0.00 O ATOM 423 CB ASN A 57 7.820 -7.752 4.564 1.00 0.00 C ATOM 424 CG ASN A 57 7.892 -8.922 5.519 1.00 0.00 C ATOM 425 OD1 ASN A 57 8.631 -9.939 5.166 1.00 0.00 O flip ATOM 426 ND2 ASN A 57 7.267 -8.907 6.579 1.00 0.00 N flip ATOM 0 H ASN A 57 8.143 -8.857 2.397 1.00 0.00 H new ATOM 0 HA ASN A 57 5.863 -8.377 3.987 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.776 -7.658 4.049 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.675 -6.836 5.137 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.699 -8.096 6.825 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.317 -9.705 7.212 1.00 0.00 H new ATOM 433 N LEU A 58 6.986 -5.942 2.185 1.00 0.00 N ATOM 434 CA LEU A 58 6.683 -4.658 1.630 1.00 0.00 C ATOM 435 C LEU A 58 5.389 -4.701 0.809 1.00 0.00 C ATOM 436 O LEU A 58 4.508 -3.869 0.983 1.00 0.00 O ATOM 437 CB LEU A 58 7.916 -4.149 0.842 1.00 0.00 C ATOM 438 CG LEU A 58 7.789 -2.875 0.010 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.169 -3.138 -1.331 1.00 0.00 C ATOM 440 CD2 LEU A 58 7.044 -1.803 0.773 1.00 0.00 C ATOM 0 H LEU A 58 7.832 -6.366 1.806 1.00 0.00 H new ATOM 0 HA LEU A 58 6.485 -3.937 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.723 -3.995 1.558 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.232 -4.949 0.172 1.00 0.00 H new ATOM 0 HG LEU A 58 8.797 -2.507 -0.181 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.098 -2.204 -1.889 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.786 -3.845 -1.885 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.171 -3.556 -1.195 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.967 -0.906 0.159 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.044 -2.160 1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.583 -1.569 1.691 1.00 0.00 H new ATOM 452 N LYS A 59 5.287 -5.648 -0.060 1.00 0.00 N ATOM 453 CA LYS A 59 4.071 -5.797 -0.864 1.00 0.00 C ATOM 454 C LYS A 59 2.847 -6.237 -0.051 1.00 0.00 C ATOM 455 O LYS A 59 1.740 -5.784 -0.319 1.00 0.00 O ATOM 456 CB LYS A 59 4.278 -6.649 -2.104 1.00 0.00 C ATOM 457 CG LYS A 59 5.254 -6.036 -3.094 1.00 0.00 C ATOM 458 CD LYS A 59 5.311 -6.840 -4.364 1.00 0.00 C ATOM 459 CE LYS A 59 6.280 -6.246 -5.365 1.00 0.00 C ATOM 460 NZ LYS A 59 6.293 -7.015 -6.627 1.00 0.00 N ATOM 0 H LYS A 59 6.013 -6.339 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 59 3.844 -4.791 -1.217 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.643 -7.632 -1.805 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.318 -6.801 -2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.953 -5.013 -3.320 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.247 -5.985 -2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.609 -7.863 -4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.316 -6.890 -4.807 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.004 -5.212 -5.571 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.282 -6.230 -4.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.967 -6.582 -7.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.580 -7.996 -6.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.341 -7.009 -7.047 1.00 0.00 H new ATOM 474 N THR A 60 3.042 -7.098 0.962 1.00 0.00 N ATOM 475 CA THR A 60 1.938 -7.474 1.858 1.00 0.00 C ATOM 476 C THR A 60 1.463 -6.232 2.598 1.00 0.00 C ATOM 477 O THR A 60 0.286 -6.075 2.908 1.00 0.00 O ATOM 478 CB THR A 60 2.352 -8.565 2.861 1.00 0.00 C ATOM 479 OG1 THR A 60 2.799 -9.726 2.145 1.00 0.00 O ATOM 480 CG2 THR A 60 1.203 -8.959 3.784 1.00 0.00 C ATOM 0 H THR A 60 3.936 -7.539 1.178 1.00 0.00 H new ATOM 0 HA THR A 60 1.130 -7.888 1.254 1.00 0.00 H new ATOM 0 HB THR A 60 3.155 -8.161 3.477 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.766 -9.666 1.995 1.00 0.00 H new ATOM 0 HG21 THR A 60 1.540 -9.732 4.475 1.00 0.00 H new ATOM 0 HG22 THR A 60 0.874 -8.086 4.348 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.373 -9.341 3.189 1.00 0.00 H new ATOM 488 N HIS A 61 2.400 -5.339 2.821 1.00 0.00 N ATOM 489 CA HIS A 61 2.141 -4.061 3.406 1.00 0.00 C ATOM 490 C HIS A 61 1.160 -3.219 2.538 1.00 0.00 C ATOM 491 O HIS A 61 0.427 -2.382 3.058 1.00 0.00 O ATOM 492 CB HIS A 61 3.486 -3.328 3.686 1.00 0.00 C ATOM 493 CG HIS A 61 3.340 -1.889 3.956 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.872 -1.387 5.134 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.485 -0.841 3.129 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.715 -0.102 5.003 1.00 0.00 C ATOM 497 NE2 HIS A 61 3.089 0.242 3.807 1.00 0.00 N ATOM 0 H HIS A 61 3.382 -5.493 2.593 1.00 0.00 H new ATOM 0 HA HIS A 61 1.637 -4.203 4.362 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.974 -3.799 4.539 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.145 -3.461 2.828 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.678 -1.928 5.977 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.851 -0.867 2.113 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.337 0.567 5.762 1.00 0.00 H new ATOM 505 N PHE A 62 1.146 -3.431 1.225 1.00 0.00 N ATOM 506 CA PHE A 62 0.206 -2.686 0.395 1.00 0.00 C ATOM 507 C PHE A 62 -1.062 -3.497 0.210 1.00 0.00 C ATOM 508 O PHE A 62 -2.049 -3.006 -0.322 1.00 0.00 O ATOM 509 CB PHE A 62 0.744 -2.342 -0.991 1.00 0.00 C ATOM 510 CG PHE A 62 2.110 -1.784 -1.049 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.457 -0.658 -0.330 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.053 -2.397 -1.826 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.739 -0.161 -0.394 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.319 -1.920 -1.896 1.00 0.00 C ATOM 515 CZ PHE A 62 4.683 -0.802 -1.187 1.00 0.00 C ATOM 0 H PHE A 62 1.750 -4.086 0.728 1.00 0.00 H new ATOM 0 HA PHE A 62 0.022 -1.750 0.922 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.719 -3.245 -1.600 1.00 0.00 H new ATOM 0 HB3 PHE A 62 0.064 -1.627 -1.453 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.719 -0.165 0.286 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.784 -3.276 -2.393 1.00 0.00 H new ATOM 0 HE1 PHE A 62 4.009 0.721 0.168 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.048 -2.423 -2.514 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.693 -0.424 -1.245 1.00 0.00 H new ATOM 525 N ARG A 63 -1.044 -4.750 0.649 1.00 0.00 N ATOM 526 CA ARG A 63 -2.222 -5.600 0.526 1.00 0.00 C ATOM 527 C ARG A 63 -3.334 -5.130 1.442 1.00 0.00 C ATOM 528 O ARG A 63 -4.475 -5.576 1.344 1.00 0.00 O ATOM 529 CB ARG A 63 -1.906 -7.083 0.696 1.00 0.00 C ATOM 530 CG ARG A 63 -1.040 -7.646 -0.426 1.00 0.00 C ATOM 531 CD ARG A 63 -0.816 -9.139 -0.272 1.00 0.00 C ATOM 532 NE ARG A 63 -2.080 -9.877 -0.274 1.00 0.00 N ATOM 533 CZ ARG A 63 -2.202 -11.205 -0.323 1.00 0.00 C ATOM 534 NH1 ARG A 63 -1.128 -11.980 -0.434 1.00 0.00 N ATOM 535 NH2 ARG A 63 -3.407 -11.751 -0.263 1.00 0.00 N ATOM 0 H ARG A 63 -0.238 -5.196 1.088 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.582 -5.499 -0.498 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.397 -7.232 1.648 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -2.840 -7.644 0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -1.516 -7.447 -1.386 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -0.078 -7.133 -0.434 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -0.183 -9.498 -1.084 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.282 -9.333 0.658 1.00 0.00 H new ATOM 0 HE ARG A 63 -2.940 -9.330 -0.235 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -0.199 -11.561 -0.483 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -1.232 -12.994 -0.471 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -4.232 -11.157 -0.180 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -3.510 -12.765 -0.300 1.00 0.00 H new ATOM 549 N SER A 64 -2.986 -4.231 2.331 1.00 0.00 N ATOM 550 CA SER A 64 -3.940 -3.544 3.118 1.00 0.00 C ATOM 551 C SER A 64 -4.610 -2.504 2.206 1.00 0.00 C ATOM 552 O SER A 64 -3.997 -1.492 1.838 1.00 0.00 O ATOM 553 CB SER A 64 -3.232 -2.881 4.294 1.00 0.00 C ATOM 554 OG SER A 64 -2.487 -3.851 5.033 1.00 0.00 O ATOM 0 H SER A 64 -2.019 -3.964 2.518 1.00 0.00 H new ATOM 0 HA SER A 64 -4.695 -4.217 3.524 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.565 -2.098 3.932 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.963 -2.401 4.944 1.00 0.00 H new ATOM 0 HG SER A 64 -2.035 -3.413 5.785 1.00 0.00 H new ATOM 560 N LYS A 65 -5.841 -2.794 1.811 1.00 0.00 N ATOM 561 CA LYS A 65 -6.601 -1.988 0.864 1.00 0.00 C ATOM 562 C LYS A 65 -6.692 -0.530 1.297 1.00 0.00 C ATOM 563 O LYS A 65 -6.545 0.385 0.473 1.00 0.00 O ATOM 564 CB LYS A 65 -7.970 -2.580 0.708 1.00 0.00 C ATOM 565 CG LYS A 65 -8.818 -1.971 -0.388 1.00 0.00 C ATOM 566 CD LYS A 65 -10.138 -2.703 -0.514 1.00 0.00 C ATOM 567 CE LYS A 65 -10.970 -2.166 -1.657 1.00 0.00 C ATOM 568 NZ LYS A 65 -12.221 -2.928 -1.819 1.00 0.00 N ATOM 0 H LYS A 65 -6.350 -3.612 2.146 1.00 0.00 H new ATOM 0 HA LYS A 65 -6.080 -1.999 -0.094 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.866 -3.647 0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.501 -2.479 1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.000 -0.918 -0.171 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.281 -2.013 -1.336 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -9.951 -3.766 -0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -10.696 -2.609 0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.203 -1.116 -1.477 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.393 -2.211 -2.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.768 -2.534 -2.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -11.998 -3.925 -2.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -12.782 -2.864 -0.946 1.00 0.00 H new ATOM 582 N ASP A 66 -6.876 -0.332 2.600 1.00 0.00 N ATOM 583 CA ASP A 66 -6.973 0.999 3.220 1.00 0.00 C ATOM 584 C ASP A 66 -5.777 1.858 2.896 1.00 0.00 C ATOM 585 O ASP A 66 -5.886 3.068 2.760 1.00 0.00 O ATOM 586 CB ASP A 66 -7.066 0.855 4.726 1.00 0.00 C ATOM 587 CG ASP A 66 -7.060 2.192 5.449 1.00 0.00 C ATOM 588 OD1 ASP A 66 -8.078 2.922 5.417 1.00 0.00 O ATOM 589 OD2 ASP A 66 -6.039 2.522 6.084 1.00 0.00 O ATOM 0 H ASP A 66 -6.964 -1.097 3.269 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.866 1.480 2.820 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -7.978 0.315 4.979 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.230 0.252 5.081 1.00 0.00 H new ATOM 594 N HIS A 67 -4.650 1.230 2.767 1.00 0.00 N ATOM 595 CA HIS A 67 -3.410 1.938 2.495 1.00 0.00 C ATOM 596 C HIS A 67 -3.390 2.501 1.138 1.00 0.00 C ATOM 597 O HIS A 67 -3.033 3.640 0.947 1.00 0.00 O ATOM 598 CB HIS A 67 -2.211 1.042 2.606 1.00 0.00 C ATOM 599 CG HIS A 67 -0.925 1.732 2.457 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.793 3.085 2.728 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.233 1.224 2.452 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.442 3.343 2.949 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.103 2.245 2.803 1.00 0.00 N ATOM 0 H HIS A 67 -4.550 0.218 2.844 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.364 2.729 3.243 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.233 0.544 3.576 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.282 0.264 1.846 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.492 0.201 2.221 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.855 4.306 3.210 1.00 0.00 H new ATOM 0 HE2 HIS A 67 2.110 2.143 2.927 1.00 0.00 H new ATOM 611 N LYS A 68 -3.712 1.712 0.210 1.00 0.00 N ATOM 612 CA LYS A 68 -3.613 2.131 -1.133 1.00 0.00 C ATOM 613 C LYS A 68 -4.737 3.102 -1.459 1.00 0.00 C ATOM 614 O LYS A 68 -4.597 3.993 -2.301 1.00 0.00 O ATOM 615 CB LYS A 68 -3.493 0.947 -2.024 1.00 0.00 C ATOM 616 CG LYS A 68 -2.308 0.022 -1.611 1.00 0.00 C ATOM 617 CD LYS A 68 -2.146 -1.101 -2.628 1.00 0.00 C ATOM 618 CE LYS A 68 -1.705 -0.569 -3.976 1.00 0.00 C ATOM 619 NZ LYS A 68 -1.515 -1.654 -4.962 1.00 0.00 N ATOM 0 H LYS A 68 -4.051 0.760 0.345 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.700 2.701 -1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.423 0.378 -1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.351 1.280 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.388 0.602 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.490 -0.396 -0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.414 -1.821 -2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.091 -1.634 -2.737 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.449 0.135 -4.350 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.773 -0.016 -3.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -1.213 -1.248 -5.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.787 -2.312 -4.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.411 -2.166 -5.092 1.00 0.00 H new