USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 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 -125:sc= -2.07! USER MOD Set 1.2: A 48 CYS SG : rot 142:sc= 0.232 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.0523 K(o=-1.9,f=-3.8) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.129 K(o=-1.9,f=-5.1) USER MOD Single : A 43 HIS : no HD1:sc= -0.921 K(o=-0.92,f=-1.4) 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 78:sc= 1.28 USER MOD Single : A 57 ASN : amide:sc= -0.166 K(o=-0.17,f=-1) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 94:sc= 1.25 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -168:sc= -0.0254 (180deg=-0.21) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N PRO A 38 16.873 -2.489 7.571 1.00 0.00 N ATOM 144 CA PRO A 38 16.127 -3.653 7.078 1.00 0.00 C ATOM 145 C PRO A 38 16.112 -3.709 5.557 1.00 0.00 C ATOM 146 O PRO A 38 15.800 -2.721 4.885 1.00 0.00 O ATOM 147 CB PRO A 38 14.713 -3.425 7.619 1.00 0.00 C ATOM 148 CG PRO A 38 14.911 -2.564 8.813 1.00 0.00 C ATOM 149 CD PRO A 38 16.079 -1.679 8.488 1.00 0.00 C ATOM 0 HA PRO A 38 16.570 -4.595 7.401 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.078 -2.939 6.879 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.232 -4.367 7.883 1.00 0.00 H new ATOM 0 HG2 PRO A 38 14.019 -1.974 9.022 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.110 -3.165 9.700 1.00 0.00 H new ATOM 0 HD2 PRO A 38 15.759 -0.745 8.025 1.00 0.00 H new ATOM 0 HD3 PRO A 38 16.644 -1.414 9.382 1.00 0.00 H new ATOM 157 N GLY A 39 16.527 -4.838 5.022 1.00 0.00 N ATOM 158 CA GLY A 39 16.549 -5.026 3.591 1.00 0.00 C ATOM 159 C GLY A 39 17.735 -4.348 2.938 1.00 0.00 C ATOM 160 O GLY A 39 17.935 -4.461 1.735 1.00 0.00 O ATOM 0 H GLY A 39 16.854 -5.640 5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.575 -6.093 3.368 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.627 -4.633 3.161 1.00 0.00 H new ATOM 164 N GLY A 40 18.528 -3.657 3.739 1.00 0.00 N ATOM 165 CA GLY A 40 19.636 -2.899 3.223 1.00 0.00 C ATOM 166 C GLY A 40 19.261 -1.455 3.084 1.00 0.00 C ATOM 167 O GLY A 40 20.015 -0.646 2.519 1.00 0.00 O ATOM 0 H GLY A 40 18.418 -3.610 4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.493 -2.996 3.889 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.938 -3.298 2.255 1.00 0.00 H new ATOM 171 N GLY A 41 18.104 -1.120 3.620 1.00 0.00 N ATOM 172 CA GLY A 41 17.579 0.202 3.464 1.00 0.00 C ATOM 173 C GLY A 41 16.814 0.270 2.182 1.00 0.00 C ATOM 174 O GLY A 41 16.659 1.334 1.580 1.00 0.00 O ATOM 0 H GLY A 41 17.517 -1.752 4.165 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.931 0.452 4.304 1.00 0.00 H new ATOM 0 HA3 GLY A 41 18.389 0.931 3.459 1.00 0.00 H new ATOM 178 N LEU A 42 16.332 -0.882 1.764 1.00 0.00 N ATOM 179 CA LEU A 42 15.653 -1.039 0.596 1.00 0.00 C ATOM 180 C LEU A 42 14.298 -1.537 0.999 1.00 0.00 C ATOM 181 O LEU A 42 13.957 -1.528 2.184 1.00 0.00 O ATOM 182 CB LEU A 42 16.353 -2.126 -0.247 1.00 0.00 C ATOM 183 CG LEU A 42 17.877 -2.006 -0.444 1.00 0.00 C ATOM 184 CD1 LEU A 42 18.391 -3.118 -1.340 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.273 -0.655 -0.990 1.00 0.00 C ATOM 0 H LEU A 42 16.435 -1.749 2.292 1.00 0.00 H new ATOM 0 HA LEU A 42 15.604 -0.118 0.015 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.149 -3.092 0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 42 15.887 -2.139 -1.232 1.00 0.00 H new ATOM 0 HG LEU A 42 18.339 -2.106 0.538 1.00 0.00 H new ATOM 0 HD11 LEU A 42 19.469 -3.015 -1.466 1.00 0.00 H new ATOM 0 HD12 LEU A 42 18.170 -4.083 -0.885 1.00 0.00 H new ATOM 0 HD13 LEU A 42 17.904 -3.055 -2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.355 -0.615 -1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 42 17.792 -0.498 -1.955 1.00 0.00 H new ATOM 0 HD23 LEU A 42 17.958 0.124 -0.296 1.00 0.00 H new ATOM 197 N HIS A 43 13.605 -2.019 0.035 1.00 0.00 N ATOM 198 CA HIS A 43 12.220 -2.516 0.124 1.00 0.00 C ATOM 199 C HIS A 43 11.397 -1.634 1.023 1.00 0.00 C ATOM 200 O HIS A 43 11.017 -2.031 2.115 1.00 0.00 O ATOM 201 CB HIS A 43 12.142 -3.962 0.618 1.00 0.00 C ATOM 202 CG HIS A 43 13.020 -4.920 -0.109 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.696 -5.460 -1.323 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.218 -5.446 0.227 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.646 -6.280 -1.710 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.586 -6.290 -0.787 1.00 0.00 N ATOM 0 H HIS A 43 13.983 -2.096 -0.909 1.00 0.00 H new ATOM 0 HA HIS A 43 11.818 -2.490 -0.889 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.402 -3.984 1.676 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.110 -4.303 0.537 1.00 0.00 H new ATOM 0 HD2 HIS A 43 14.780 -5.240 1.126 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.655 -6.849 -2.628 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.447 -6.837 -0.822 1.00 0.00 H new ATOM 215 N ARG A 44 11.180 -0.435 0.608 1.00 0.00 N ATOM 216 CA ARG A 44 10.503 0.502 1.434 1.00 0.00 C ATOM 217 C ARG A 44 9.342 1.137 0.772 1.00 0.00 C ATOM 218 O ARG A 44 9.337 1.398 -0.436 1.00 0.00 O ATOM 219 CB ARG A 44 11.456 1.557 1.976 1.00 0.00 C ATOM 220 CG ARG A 44 12.313 2.230 0.925 1.00 0.00 C ATOM 221 CD ARG A 44 13.223 3.270 1.538 1.00 0.00 C ATOM 222 NE ARG A 44 14.158 3.812 0.556 1.00 0.00 N ATOM 223 CZ ARG A 44 15.139 4.677 0.825 1.00 0.00 C ATOM 224 NH1 ARG A 44 15.229 5.249 2.026 1.00 0.00 N ATOM 225 NH2 ARG A 44 16.013 4.996 -0.120 1.00 0.00 N ATOM 0 H ARG A 44 11.464 -0.078 -0.305 1.00 0.00 H new ATOM 0 HA ARG A 44 10.107 -0.074 2.271 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.876 2.319 2.496 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.108 1.093 2.716 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.912 1.481 0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.673 2.699 0.178 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.623 4.079 1.955 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.779 2.827 2.364 1.00 0.00 H new ATOM 0 HE ARG A 44 14.054 3.506 -0.411 1.00 0.00 H new ATOM 0 HH11 ARG A 44 14.545 5.027 2.749 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.982 5.908 2.222 1.00 0.00 H new ATOM 0 HH21 ARG A 44 15.934 4.581 -1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 44 16.764 5.656 0.082 1.00 0.00 H new ATOM 239 N CYS A 45 8.361 1.380 1.566 1.00 0.00 N ATOM 240 CA CYS A 45 7.178 2.067 1.151 1.00 0.00 C ATOM 241 C CYS A 45 7.376 3.518 1.497 1.00 0.00 C ATOM 242 O CYS A 45 7.509 3.857 2.670 1.00 0.00 O ATOM 243 CB CYS A 45 5.937 1.488 1.875 1.00 0.00 C ATOM 244 SG CYS A 45 4.361 2.407 1.620 1.00 0.00 S ATOM 0 H CYS A 45 8.353 1.102 2.547 1.00 0.00 H new ATOM 0 HA CYS A 45 7.007 1.948 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.794 0.459 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.147 1.453 2.944 1.00 0.00 H new ATOM 0 HG CYS A 45 3.855 2.730 2.773 1.00 0.00 H new ATOM 249 N LEU A 46 7.391 4.367 0.494 1.00 0.00 N ATOM 250 CA LEU A 46 7.653 5.789 0.673 1.00 0.00 C ATOM 251 C LEU A 46 6.572 6.429 1.504 1.00 0.00 C ATOM 252 O LEU A 46 6.829 7.329 2.290 1.00 0.00 O ATOM 253 CB LEU A 46 7.760 6.487 -0.678 1.00 0.00 C ATOM 254 CG LEU A 46 8.873 6.010 -1.599 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.868 6.795 -2.901 1.00 0.00 C ATOM 256 CD2 LEU A 46 10.237 6.096 -0.919 1.00 0.00 C ATOM 0 H LEU A 46 7.222 4.096 -0.475 1.00 0.00 H new ATOM 0 HA LEU A 46 8.602 5.896 1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.810 6.369 -1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.896 7.554 -0.502 1.00 0.00 H new ATOM 0 HG LEU A 46 8.685 4.961 -1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.672 6.438 -3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.911 6.658 -3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.017 7.854 -2.688 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.008 5.747 -1.606 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.440 7.130 -0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.238 5.472 -0.025 1.00 0.00 H new ATOM 268 N ALA A 47 5.371 5.937 1.344 1.00 0.00 N ATOM 269 CA ALA A 47 4.229 6.421 2.102 1.00 0.00 C ATOM 270 C ALA A 47 4.352 6.087 3.599 1.00 0.00 C ATOM 271 O ALA A 47 3.658 6.675 4.431 1.00 0.00 O ATOM 272 CB ALA A 47 2.941 5.852 1.536 1.00 0.00 C ATOM 0 H ALA A 47 5.149 5.189 0.687 1.00 0.00 H new ATOM 0 HA ALA A 47 4.209 7.507 2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.094 6.223 2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.833 6.160 0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.969 4.764 1.591 1.00 0.00 H new ATOM 278 N CYS A 48 5.220 5.140 3.939 1.00 0.00 N ATOM 279 CA CYS A 48 5.385 4.763 5.330 1.00 0.00 C ATOM 280 C CYS A 48 6.777 5.040 5.877 1.00 0.00 C ATOM 281 O CYS A 48 6.982 5.020 7.092 1.00 0.00 O ATOM 282 CB CYS A 48 4.909 3.324 5.575 1.00 0.00 C ATOM 283 SG CYS A 48 3.212 3.168 5.212 1.00 0.00 S ATOM 0 H CYS A 48 5.809 4.630 3.281 1.00 0.00 H new ATOM 0 HA CYS A 48 4.736 5.418 5.911 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.483 2.635 4.956 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.091 3.047 6.613 1.00 0.00 H new ATOM 0 HG CYS A 48 2.994 2.020 4.642 1.00 0.00 H new ATOM 288 N ALA A 49 7.729 5.297 4.969 1.00 0.00 N ATOM 289 CA ALA A 49 9.130 5.635 5.302 1.00 0.00 C ATOM 290 C ALA A 49 9.833 4.511 6.081 1.00 0.00 C ATOM 291 O ALA A 49 10.917 4.704 6.651 1.00 0.00 O ATOM 292 CB ALA A 49 9.201 6.960 6.063 1.00 0.00 C ATOM 0 H ALA A 49 7.550 5.277 3.965 1.00 0.00 H new ATOM 0 HA ALA A 49 9.666 5.748 4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 49 10.240 7.189 6.298 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.784 7.756 5.447 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.629 6.880 6.988 1.00 0.00 H new ATOM 298 N ARG A 50 9.239 3.344 6.071 1.00 0.00 N ATOM 299 CA ARG A 50 9.778 2.216 6.776 1.00 0.00 C ATOM 300 C ARG A 50 10.374 1.236 5.812 1.00 0.00 C ATOM 301 O ARG A 50 9.922 1.136 4.662 1.00 0.00 O ATOM 302 CB ARG A 50 8.723 1.556 7.662 1.00 0.00 C ATOM 303 CG ARG A 50 8.253 2.437 8.807 1.00 0.00 C ATOM 304 CD ARG A 50 7.207 1.740 9.643 1.00 0.00 C ATOM 305 NE ARG A 50 6.793 2.540 10.802 1.00 0.00 N ATOM 306 CZ ARG A 50 5.855 2.175 11.683 1.00 0.00 C ATOM 307 NH1 ARG A 50 5.181 1.041 11.509 1.00 0.00 N ATOM 308 NH2 ARG A 50 5.592 2.944 12.734 1.00 0.00 N ATOM 0 H ARG A 50 8.369 3.153 5.574 1.00 0.00 H new ATOM 0 HA ARG A 50 10.571 2.572 7.434 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.864 1.283 7.048 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.130 0.631 8.070 1.00 0.00 H new ATOM 0 HG2 ARG A 50 9.103 2.706 9.434 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.844 3.366 8.410 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.336 1.524 9.024 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.599 0.783 9.987 1.00 0.00 H new ATOM 0 HE ARG A 50 7.254 3.439 10.946 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.379 0.448 10.703 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.466 0.764 12.182 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.106 3.815 12.870 1.00 0.00 H new ATOM 0 HH22 ARG A 50 4.876 2.664 13.405 1.00 0.00 H new ATOM 322 N TYR A 51 11.357 0.512 6.275 1.00 0.00 N ATOM 323 CA TYR A 51 12.087 -0.393 5.483 1.00 0.00 C ATOM 324 C TYR A 51 11.634 -1.793 5.820 1.00 0.00 C ATOM 325 O TYR A 51 11.298 -2.087 6.976 1.00 0.00 O ATOM 326 CB TYR A 51 13.559 -0.290 5.854 1.00 0.00 C ATOM 327 CG TYR A 51 14.165 1.098 5.824 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.548 1.698 4.636 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.359 1.803 7.005 1.00 0.00 C ATOM 330 CE1 TYR A 51 15.108 2.966 4.628 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.913 3.060 7.005 1.00 0.00 C ATOM 332 CZ TYR A 51 15.285 3.640 5.821 1.00 0.00 C ATOM 333 OH TYR A 51 15.844 4.905 5.827 1.00 0.00 O ATOM 0 H TYR A 51 11.668 0.550 7.246 1.00 0.00 H new ATOM 0 HA TYR A 51 11.935 -0.171 4.427 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.688 -0.698 6.857 1.00 0.00 H new ATOM 0 HB3 TYR A 51 14.128 -0.926 5.176 1.00 0.00 H new ATOM 0 HD1 TYR A 51 14.409 1.171 3.704 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.068 1.353 7.943 1.00 0.00 H new ATOM 0 HE1 TYR A 51 15.404 3.424 3.696 1.00 0.00 H new ATOM 0 HE2 TYR A 51 15.055 3.589 7.936 1.00 0.00 H new ATOM 0 HH TYR A 51 15.895 5.236 6.748 1.00 0.00 H new ATOM 343 N PHE A 52 11.613 -2.638 4.844 1.00 0.00 N ATOM 344 CA PHE A 52 11.234 -4.003 5.032 1.00 0.00 C ATOM 345 C PHE A 52 12.388 -4.871 4.610 1.00 0.00 C ATOM 346 O PHE A 52 13.121 -4.530 3.680 1.00 0.00 O ATOM 347 CB PHE A 52 9.981 -4.344 4.214 1.00 0.00 C ATOM 348 CG PHE A 52 8.772 -3.489 4.539 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.644 -2.216 4.004 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.774 -3.953 5.376 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.559 -1.428 4.289 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.676 -3.163 5.664 1.00 0.00 C ATOM 353 CZ PHE A 52 6.576 -1.894 5.114 1.00 0.00 C ATOM 0 H PHE A 52 11.860 -2.401 3.883 1.00 0.00 H new ATOM 0 HA PHE A 52 10.994 -4.176 6.081 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.213 -4.237 3.154 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.726 -5.391 4.380 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.415 -1.838 3.349 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.853 -4.940 5.808 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.482 -0.439 3.861 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.898 -3.533 6.316 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.720 -1.274 5.338 1.00 0.00 H new ATOM 363 N ILE A 53 12.564 -5.986 5.277 1.00 0.00 N ATOM 364 CA ILE A 53 13.661 -6.846 4.995 1.00 0.00 C ATOM 365 C ILE A 53 13.488 -7.558 3.666 1.00 0.00 C ATOM 366 O ILE A 53 14.469 -7.901 3.012 1.00 0.00 O ATOM 367 CB ILE A 53 13.921 -7.865 6.127 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.693 -8.754 6.390 1.00 0.00 C ATOM 369 CG2 ILE A 53 14.380 -7.156 7.397 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.912 -9.819 7.446 1.00 0.00 C ATOM 0 H ILE A 53 11.949 -6.311 6.023 1.00 0.00 H new ATOM 0 HA ILE A 53 14.539 -6.204 4.927 1.00 0.00 H new ATOM 0 HB ILE A 53 14.724 -8.525 5.800 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.859 -8.122 6.695 1.00 0.00 H new ATOM 0 HG13 ILE A 53 12.402 -9.237 5.457 1.00 0.00 H new ATOM 0 HG21 ILE A 53 14.557 -7.892 8.181 1.00 0.00 H new ATOM 0 HG22 ILE A 53 15.302 -6.611 7.196 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.609 -6.458 7.723 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.999 -10.401 7.570 1.00 0.00 H new ATOM 0 HD12 ILE A 53 13.723 -10.478 7.136 1.00 0.00 H new ATOM 0 HD13 ILE A 53 13.172 -9.345 8.392 1.00 0.00 H new ATOM 382 N ASP A 54 12.249 -7.755 3.238 1.00 0.00 N ATOM 383 CA ASP A 54 12.031 -8.451 1.985 1.00 0.00 C ATOM 384 C ASP A 54 10.901 -7.800 1.210 1.00 0.00 C ATOM 385 O ASP A 54 10.009 -7.180 1.806 1.00 0.00 O ATOM 386 CB ASP A 54 11.737 -9.943 2.224 1.00 0.00 C ATOM 387 CG ASP A 54 11.697 -10.736 0.933 1.00 0.00 C ATOM 388 OD1 ASP A 54 12.759 -11.221 0.499 1.00 0.00 O ATOM 389 OD2 ASP A 54 10.630 -10.844 0.325 1.00 0.00 O ATOM 0 H ASP A 54 11.405 -7.452 3.724 1.00 0.00 H new ATOM 0 HA ASP A 54 12.944 -8.381 1.394 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.500 -10.361 2.881 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.782 -10.045 2.740 1.00 0.00 H new ATOM 394 N SER A 55 10.947 -7.937 -0.102 1.00 0.00 N ATOM 395 CA SER A 55 9.949 -7.389 -1.001 1.00 0.00 C ATOM 396 C SER A 55 8.584 -8.027 -0.736 1.00 0.00 C ATOM 397 O SER A 55 7.567 -7.376 -0.888 1.00 0.00 O ATOM 398 CB SER A 55 10.405 -7.615 -2.467 1.00 0.00 C ATOM 399 OG SER A 55 9.451 -7.166 -3.416 1.00 0.00 O ATOM 0 H SER A 55 11.693 -8.442 -0.581 1.00 0.00 H new ATOM 0 HA SER A 55 9.847 -6.318 -0.828 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.348 -7.095 -2.633 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.595 -8.677 -2.624 1.00 0.00 H new ATOM 0 HG SER A 55 9.788 -7.330 -4.321 1.00 0.00 H new ATOM 405 N THR A 56 8.579 -9.288 -0.306 1.00 0.00 N ATOM 406 CA THR A 56 7.352 -9.987 0.019 1.00 0.00 C ATOM 407 C THR A 56 6.650 -9.271 1.168 1.00 0.00 C ATOM 408 O THR A 56 5.445 -9.047 1.134 1.00 0.00 O ATOM 409 CB THR A 56 7.653 -11.431 0.446 1.00 0.00 C ATOM 410 OG1 THR A 56 8.455 -12.068 -0.559 1.00 0.00 O ATOM 411 CG2 THR A 56 6.375 -12.235 0.654 1.00 0.00 C ATOM 0 H THR A 56 9.424 -9.845 -0.176 1.00 0.00 H new ATOM 0 HA THR A 56 6.714 -10.000 -0.865 1.00 0.00 H new ATOM 0 HB THR A 56 8.189 -11.396 1.395 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.383 -11.764 -0.478 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.629 -13.251 0.955 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.773 -11.766 1.432 1.00 0.00 H new ATOM 0 HG23 THR A 56 5.808 -12.264 -0.276 1.00 0.00 H new ATOM 419 N ASN A 57 7.436 -8.868 2.152 1.00 0.00 N ATOM 420 CA ASN A 57 6.961 -8.195 3.321 1.00 0.00 C ATOM 421 C ASN A 57 6.422 -6.830 2.972 1.00 0.00 C ATOM 422 O ASN A 57 5.369 -6.415 3.461 1.00 0.00 O ATOM 423 CB ASN A 57 8.098 -8.101 4.330 1.00 0.00 C ATOM 424 CG ASN A 57 8.521 -9.451 4.856 1.00 0.00 C ATOM 425 OD1 ASN A 57 7.725 -10.378 4.921 1.00 0.00 O ATOM 426 ND2 ASN A 57 9.752 -9.572 5.255 1.00 0.00 N ATOM 0 H ASN A 57 8.446 -9.010 2.148 1.00 0.00 H new ATOM 0 HA ASN A 57 6.139 -8.760 3.761 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.954 -7.613 3.863 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.788 -7.471 5.164 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.080 -10.460 5.636 1.00 0.00 H new ATOM 0 HD22 ASN A 57 10.390 -8.779 5.187 1.00 0.00 H new ATOM 433 N LEU A 58 7.130 -6.154 2.111 1.00 0.00 N ATOM 434 CA LEU A 58 6.731 -4.858 1.626 1.00 0.00 C ATOM 435 C LEU A 58 5.445 -4.961 0.797 1.00 0.00 C ATOM 436 O LEU A 58 4.506 -4.204 0.995 1.00 0.00 O ATOM 437 CB LEU A 58 7.922 -4.225 0.857 1.00 0.00 C ATOM 438 CG LEU A 58 7.699 -2.923 0.083 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.053 -3.168 -1.256 1.00 0.00 C ATOM 440 CD2 LEU A 58 6.919 -1.924 0.911 1.00 0.00 C ATOM 0 H LEU A 58 8.011 -6.489 1.720 1.00 0.00 H new ATOM 0 HA LEU A 58 6.487 -4.194 2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.721 -4.047 1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 58 8.290 -4.969 0.150 1.00 0.00 H new ATOM 0 HG LEU A 58 8.679 -2.490 -0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.913 -2.218 -1.772 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.693 -3.816 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.085 -3.648 -1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.775 -1.009 0.337 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.948 -2.346 1.171 1.00 0.00 H new ATOM 0 HD23 LEU A 58 7.471 -1.697 1.823 1.00 0.00 H new ATOM 452 N LYS A 59 5.430 -5.880 -0.112 1.00 0.00 N ATOM 453 CA LYS A 59 4.252 -6.148 -0.954 1.00 0.00 C ATOM 454 C LYS A 59 3.027 -6.530 -0.091 1.00 0.00 C ATOM 455 O LYS A 59 1.917 -6.041 -0.314 1.00 0.00 O ATOM 456 CB LYS A 59 4.577 -7.257 -1.956 1.00 0.00 C ATOM 457 CG LYS A 59 3.458 -7.604 -2.915 1.00 0.00 C ATOM 458 CD LYS A 59 3.894 -8.712 -3.847 1.00 0.00 C ATOM 459 CE LYS A 59 2.797 -9.113 -4.812 1.00 0.00 C ATOM 460 NZ LYS A 59 3.222 -10.229 -5.682 1.00 0.00 N ATOM 0 H LYS A 59 6.227 -6.484 -0.313 1.00 0.00 H new ATOM 0 HA LYS A 59 3.999 -5.239 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.451 -6.958 -2.535 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.853 -8.155 -1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.574 -7.915 -2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.177 -6.723 -3.492 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.770 -8.388 -4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.195 -9.580 -3.261 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.908 -9.404 -4.253 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.520 -8.256 -5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.448 -10.478 -6.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.056 -9.941 -6.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.462 -11.054 -5.096 1.00 0.00 H new ATOM 474 N THR A 60 3.255 -7.373 0.915 1.00 0.00 N ATOM 475 CA THR A 60 2.216 -7.776 1.855 1.00 0.00 C ATOM 476 C THR A 60 1.691 -6.553 2.628 1.00 0.00 C ATOM 477 O THR A 60 0.527 -6.488 3.026 1.00 0.00 O ATOM 478 CB THR A 60 2.741 -8.846 2.823 1.00 0.00 C ATOM 479 OG1 THR A 60 3.165 -9.997 2.069 1.00 0.00 O ATOM 480 CG2 THR A 60 1.688 -9.269 3.831 1.00 0.00 C ATOM 0 H THR A 60 4.165 -7.794 1.099 1.00 0.00 H new ATOM 0 HA THR A 60 1.390 -8.209 1.290 1.00 0.00 H new ATOM 0 HB THR A 60 3.577 -8.416 3.375 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.125 -9.930 1.882 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.104 -10.027 4.495 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.377 -8.404 4.417 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.826 -9.680 3.306 1.00 0.00 H new ATOM 488 N HIS A 61 2.560 -5.594 2.812 1.00 0.00 N ATOM 489 CA HIS A 61 2.228 -4.346 3.448 1.00 0.00 C ATOM 490 C HIS A 61 1.127 -3.574 2.681 1.00 0.00 C ATOM 491 O HIS A 61 0.338 -2.856 3.289 1.00 0.00 O ATOM 492 CB HIS A 61 3.508 -3.498 3.658 1.00 0.00 C ATOM 493 CG HIS A 61 3.258 -2.066 3.950 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.669 -1.616 5.097 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.442 -0.980 3.176 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.497 -0.328 4.999 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.954 0.070 3.864 1.00 0.00 N ATOM 0 H HIS A 61 3.535 -5.659 2.519 1.00 0.00 H new ATOM 0 HA HIS A 61 1.806 -4.565 4.429 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.082 -3.928 4.479 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.127 -3.570 2.764 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.407 -2.192 5.897 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.893 -0.956 2.195 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.044 0.303 5.749 1.00 0.00 H new ATOM 505 N PHE A 62 1.047 -3.733 1.367 1.00 0.00 N ATOM 506 CA PHE A 62 0.028 -2.992 0.638 1.00 0.00 C ATOM 507 C PHE A 62 -1.253 -3.811 0.535 1.00 0.00 C ATOM 508 O PHE A 62 -2.177 -3.439 -0.167 1.00 0.00 O ATOM 509 CB PHE A 62 0.475 -2.566 -0.760 1.00 0.00 C ATOM 510 CG PHE A 62 1.840 -1.978 -0.836 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.166 -0.810 -0.167 1.00 0.00 C ATOM 512 CD2 PHE A 62 2.804 -2.618 -1.567 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.449 -0.297 -0.237 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.070 -2.128 -1.641 1.00 0.00 C ATOM 515 CZ PHE A 62 4.412 -0.970 -0.983 1.00 0.00 C ATOM 0 H PHE A 62 1.645 -4.339 0.805 1.00 0.00 H new ATOM 0 HA PHE A 62 -0.152 -2.081 1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.433 -3.434 -1.418 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -0.239 -1.839 -1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.414 -0.296 0.413 1.00 0.00 H new ATOM 0 HD2 PHE A 62 2.555 -3.527 -2.094 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.701 0.616 0.282 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.814 -2.653 -2.222 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.420 -0.586 -1.045 1.00 0.00 H new ATOM 525 N ARG A 63 -1.317 -4.929 1.245 1.00 0.00 N ATOM 526 CA ARG A 63 -2.542 -5.713 1.270 1.00 0.00 C ATOM 527 C ARG A 63 -3.603 -4.997 2.092 1.00 0.00 C ATOM 528 O ARG A 63 -4.781 -5.357 2.068 1.00 0.00 O ATOM 529 CB ARG A 63 -2.315 -7.145 1.756 1.00 0.00 C ATOM 530 CG ARG A 63 -1.425 -7.985 0.843 1.00 0.00 C ATOM 531 CD ARG A 63 -2.011 -8.101 -0.559 1.00 0.00 C ATOM 532 NE ARG A 63 -1.210 -8.972 -1.432 1.00 0.00 N ATOM 533 CZ ARG A 63 -1.298 -9.004 -2.778 1.00 0.00 C ATOM 534 NH1 ARG A 63 -2.105 -8.161 -3.423 1.00 0.00 N ATOM 535 NH2 ARG A 63 -0.570 -9.882 -3.462 1.00 0.00 N ATOM 0 H ARG A 63 -0.550 -5.307 1.801 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.900 -5.802 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -1.868 -7.112 2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.281 -7.639 1.857 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.433 -7.536 0.788 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -1.301 -8.980 1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -3.027 -8.492 -0.494 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -2.079 -7.109 -1.004 1.00 0.00 H new ATOM 0 HE ARG A 63 -0.539 -9.598 -0.987 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -2.661 -7.486 -2.899 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -2.166 -8.191 -4.441 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.049 -10.525 -2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -0.631 -9.912 -4.480 1.00 0.00 H new ATOM 549 N SER A 64 -3.169 -3.988 2.821 1.00 0.00 N ATOM 550 CA SER A 64 -4.051 -3.114 3.510 1.00 0.00 C ATOM 551 C SER A 64 -4.610 -2.122 2.474 1.00 0.00 C ATOM 552 O SER A 64 -3.926 -1.162 2.074 1.00 0.00 O ATOM 553 CB SER A 64 -3.284 -2.380 4.612 1.00 0.00 C ATOM 554 OG SER A 64 -2.628 -3.315 5.477 1.00 0.00 O ATOM 0 H SER A 64 -2.181 -3.763 2.943 1.00 0.00 H new ATOM 0 HA SER A 64 -4.868 -3.661 3.981 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.548 -1.710 4.167 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.970 -1.761 5.190 1.00 0.00 H new ATOM 0 HG SER A 64 -2.141 -2.829 6.175 1.00 0.00 H new ATOM 560 N LYS A 65 -5.818 -2.387 2.002 1.00 0.00 N ATOM 561 CA LYS A 65 -6.430 -1.590 0.942 1.00 0.00 C ATOM 562 C LYS A 65 -6.710 -0.133 1.322 1.00 0.00 C ATOM 563 O LYS A 65 -6.748 0.733 0.455 1.00 0.00 O ATOM 564 CB LYS A 65 -7.638 -2.312 0.275 1.00 0.00 C ATOM 565 CG LYS A 65 -8.685 -2.907 1.229 1.00 0.00 C ATOM 566 CD LYS A 65 -9.373 -1.868 2.094 1.00 0.00 C ATOM 567 CE LYS A 65 -10.349 -2.513 3.058 1.00 0.00 C ATOM 568 NZ LYS A 65 -11.422 -3.245 2.356 1.00 0.00 N ATOM 0 H LYS A 65 -6.401 -3.154 2.337 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.666 -1.508 0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.139 -1.603 -0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -7.253 -3.115 -0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.437 -3.438 0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.203 -3.643 1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.626 -1.304 2.652 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -9.901 -1.156 1.460 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -9.811 -3.199 3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.790 -1.746 3.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.171 -3.495 3.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -11.819 -2.644 1.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.032 -4.112 1.935 1.00 0.00 H new ATOM 582 N ASP A 66 -6.879 0.128 2.617 1.00 0.00 N ATOM 583 CA ASP A 66 -7.130 1.492 3.137 1.00 0.00 C ATOM 584 C ASP A 66 -5.959 2.392 2.807 1.00 0.00 C ATOM 585 O ASP A 66 -6.103 3.582 2.553 1.00 0.00 O ATOM 586 CB ASP A 66 -7.309 1.443 4.656 1.00 0.00 C ATOM 587 CG ASP A 66 -7.607 2.802 5.274 1.00 0.00 C ATOM 588 OD1 ASP A 66 -8.803 3.181 5.363 1.00 0.00 O ATOM 589 OD2 ASP A 66 -6.663 3.500 5.697 1.00 0.00 O ATOM 0 H ASP A 66 -6.848 -0.589 3.341 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.035 1.884 2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.121 0.757 4.897 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.404 1.037 5.108 1.00 0.00 H new ATOM 594 N HIS A 67 -4.805 1.790 2.784 1.00 0.00 N ATOM 595 CA HIS A 67 -3.560 2.474 2.496 1.00 0.00 C ATOM 596 C HIS A 67 -3.527 2.915 1.091 1.00 0.00 C ATOM 597 O HIS A 67 -3.241 4.053 0.799 1.00 0.00 O ATOM 598 CB HIS A 67 -2.416 1.527 2.714 1.00 0.00 C ATOM 599 CG HIS A 67 -1.076 2.074 2.589 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.798 3.374 2.952 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.034 1.421 2.550 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.459 3.466 3.193 1.00 0.00 C ATOM 603 NE2 HIS A 67 1.004 2.307 2.973 1.00 0.00 N ATOM 0 H HIS A 67 -4.692 0.793 2.967 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.480 3.340 3.153 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.516 1.099 3.711 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.515 0.706 2.003 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.176 0.394 2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.976 4.355 3.523 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.993 2.087 3.094 1.00 0.00 H new ATOM 611 N LYS A 68 -3.806 2.007 0.234 1.00 0.00 N ATOM 612 CA LYS A 68 -3.754 2.244 -1.160 1.00 0.00 C ATOM 613 C LYS A 68 -4.887 3.174 -1.557 1.00 0.00 C ATOM 614 O LYS A 68 -4.792 3.929 -2.527 1.00 0.00 O ATOM 615 CB LYS A 68 -3.785 0.940 -1.879 1.00 0.00 C ATOM 616 CG LYS A 68 -2.664 -0.034 -1.441 1.00 0.00 C ATOM 617 CD LYS A 68 -2.779 -1.334 -2.236 1.00 0.00 C ATOM 618 CE LYS A 68 -2.698 -1.095 -3.742 1.00 0.00 C ATOM 619 NZ LYS A 68 -2.903 -2.335 -4.515 1.00 0.00 N ATOM 0 H LYS A 68 -4.083 1.058 0.486 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.825 2.742 -1.439 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.752 0.466 -1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.699 1.123 -2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.687 0.421 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.743 -0.240 -0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.983 -2.015 -1.934 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.724 -1.822 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.448 -0.360 -4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.724 -0.672 -3.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.839 -2.125 -5.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.172 -3.029 -4.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.842 -2.727 -4.300 1.00 0.00 H new