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 -128:sc= -2.72! USER MOD Set 1.2: A 48 CYS SG : rot 135:sc= 0.452 USER MOD Set 1.3: A 61 HIS : no HE2:sc= 0.461 K(o=-1.8,f=-4.7) USER MOD Set 1.4: A 67 HIS : no HD1:sc= -0.0268 K(o=-1.8,f=-5.3) USER MOD Single : A 43 HIS : no HD1:sc= -0.893 X(o=-0.89,f=-1.3) 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 -92:sc= 1.2 USER MOD Single : A 57 ASN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 86:sc= 1.3 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 16.811 -2.156 6.993 1.00 0.00 N ATOM 144 CA PRO A 38 16.070 -3.349 6.605 1.00 0.00 C ATOM 145 C PRO A 38 15.943 -3.447 5.089 1.00 0.00 C ATOM 146 O PRO A 38 15.504 -2.493 4.420 1.00 0.00 O ATOM 147 CB PRO A 38 14.696 -3.168 7.258 1.00 0.00 C ATOM 148 CG PRO A 38 14.896 -2.124 8.301 1.00 0.00 C ATOM 149 CD PRO A 38 16.007 -1.251 7.811 1.00 0.00 C ATOM 0 HA PRO A 38 16.566 -4.266 6.922 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.950 -2.857 6.527 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.342 -4.101 7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 38 13.985 -1.546 8.452 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.150 -2.576 9.260 1.00 0.00 H new ATOM 0 HD2 PRO A 38 15.631 -0.410 7.229 1.00 0.00 H new ATOM 0 HD3 PRO A 38 16.585 -0.834 8.636 1.00 0.00 H new ATOM 157 N GLY A 39 16.397 -4.573 4.544 1.00 0.00 N ATOM 158 CA GLY A 39 16.352 -4.786 3.114 1.00 0.00 C ATOM 159 C GLY A 39 17.329 -3.891 2.408 1.00 0.00 C ATOM 160 O GLY A 39 17.174 -3.611 1.216 1.00 0.00 O ATOM 0 H GLY A 39 16.798 -5.346 5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 39 16.580 -5.828 2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.344 -4.594 2.745 1.00 0.00 H new ATOM 164 N GLY A 40 18.320 -3.405 3.166 1.00 0.00 N ATOM 165 CA GLY A 40 19.317 -2.486 2.657 1.00 0.00 C ATOM 166 C GLY A 40 18.711 -1.170 2.251 1.00 0.00 C ATOM 167 O GLY A 40 19.331 -0.382 1.549 1.00 0.00 O ATOM 0 H GLY A 40 18.444 -3.645 4.150 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.077 -2.316 3.420 1.00 0.00 H new ATOM 0 HA3 GLY A 40 19.820 -2.934 1.800 1.00 0.00 H new ATOM 171 N GLY A 41 17.483 -0.939 2.693 1.00 0.00 N ATOM 172 CA GLY A 41 16.782 0.257 2.318 1.00 0.00 C ATOM 173 C GLY A 41 16.258 0.194 0.881 1.00 0.00 C ATOM 174 O GLY A 41 15.709 1.170 0.373 1.00 0.00 O ATOM 0 H GLY A 41 16.963 -1.566 3.307 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.947 0.416 3.001 1.00 0.00 H new ATOM 0 HA3 GLY A 41 17.447 1.114 2.423 1.00 0.00 H new ATOM 178 N LEU A 42 16.420 -0.964 0.235 1.00 0.00 N ATOM 179 CA LEU A 42 16.024 -1.147 -1.147 1.00 0.00 C ATOM 180 C LEU A 42 14.580 -1.602 -1.265 1.00 0.00 C ATOM 181 O LEU A 42 14.032 -1.682 -2.355 1.00 0.00 O ATOM 182 CB LEU A 42 16.935 -2.170 -1.813 1.00 0.00 C ATOM 183 CG LEU A 42 18.425 -1.819 -1.901 1.00 0.00 C ATOM 184 CD1 LEU A 42 19.191 -2.938 -2.580 1.00 0.00 C ATOM 185 CD2 LEU A 42 18.632 -0.506 -2.643 1.00 0.00 C ATOM 0 H LEU A 42 16.830 -1.795 0.663 1.00 0.00 H new ATOM 0 HA LEU A 42 16.115 -0.183 -1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 42 16.840 -3.112 -1.272 1.00 0.00 H new ATOM 0 HB3 LEU A 42 16.567 -2.344 -2.824 1.00 0.00 H new ATOM 0 HG LEU A 42 18.807 -1.699 -0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 42 20.247 -2.675 -2.635 1.00 0.00 H new ATOM 0 HD12 LEU A 42 19.076 -3.858 -2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 42 18.801 -3.087 -3.587 1.00 0.00 H new ATOM 0 HD21 LEU A 42 19.697 -0.280 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 42 18.233 -0.592 -3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 42 18.115 0.295 -2.116 1.00 0.00 H new ATOM 197 N HIS A 43 13.975 -1.919 -0.158 1.00 0.00 N ATOM 198 CA HIS A 43 12.591 -2.333 -0.149 1.00 0.00 C ATOM 199 C HIS A 43 11.872 -1.501 0.864 1.00 0.00 C ATOM 200 O HIS A 43 11.978 -1.748 2.069 1.00 0.00 O ATOM 201 CB HIS A 43 12.416 -3.820 0.210 1.00 0.00 C ATOM 202 CG HIS A 43 13.167 -4.806 -0.645 1.00 0.00 C ATOM 203 ND1 HIS A 43 12.655 -5.314 -1.811 1.00 0.00 N ATOM 204 CD2 HIS A 43 14.377 -5.408 -0.477 1.00 0.00 C ATOM 205 CE1 HIS A 43 13.497 -6.184 -2.326 1.00 0.00 C ATOM 206 NE2 HIS A 43 14.551 -6.258 -1.540 1.00 0.00 N ATOM 0 H HIS A 43 14.417 -1.900 0.761 1.00 0.00 H new ATOM 0 HA HIS A 43 12.188 -2.197 -1.152 1.00 0.00 H new ATOM 0 HB2 HIS A 43 12.725 -3.960 1.246 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.354 -4.062 0.159 1.00 0.00 H new ATOM 0 HD2 HIS A 43 15.068 -5.247 0.337 1.00 0.00 H new ATOM 0 HE1 HIS A 43 13.349 -6.743 -3.238 1.00 0.00 H new ATOM 0 HE2 HIS A 43 15.366 -6.852 -1.696 1.00 0.00 H new ATOM 215 N ARG A 44 11.193 -0.498 0.408 1.00 0.00 N ATOM 216 CA ARG A 44 10.495 0.375 1.287 1.00 0.00 C ATOM 217 C ARG A 44 9.198 0.858 0.725 1.00 0.00 C ATOM 218 O ARG A 44 9.004 0.945 -0.485 1.00 0.00 O ATOM 219 CB ARG A 44 11.344 1.575 1.647 1.00 0.00 C ATOM 220 CG ARG A 44 11.877 2.361 0.460 1.00 0.00 C ATOM 221 CD ARG A 44 12.642 3.570 0.931 1.00 0.00 C ATOM 222 NE ARG A 44 13.239 4.334 -0.157 1.00 0.00 N ATOM 223 CZ ARG A 44 13.835 5.523 0.005 1.00 0.00 C ATOM 224 NH1 ARG A 44 13.874 6.096 1.214 1.00 0.00 N ATOM 225 NH2 ARG A 44 14.382 6.144 -1.031 1.00 0.00 N ATOM 0 H ARG A 44 11.109 -0.264 -0.581 1.00 0.00 H new ATOM 0 HA ARG A 44 10.279 -0.216 2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.754 2.245 2.272 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.188 1.237 2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.525 1.725 -0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 44 11.050 2.672 -0.179 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.972 4.218 1.496 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.428 3.250 1.615 1.00 0.00 H new ATOM 0 HE ARG A 44 13.201 3.940 -1.097 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.449 5.627 2.014 1.00 0.00 H new ATOM 0 HH12 ARG A 44 14.328 7.001 1.335 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.350 5.717 -1.957 1.00 0.00 H new ATOM 0 HH22 ARG A 44 14.835 7.049 -0.902 1.00 0.00 H new ATOM 239 N CYS A 45 8.310 1.141 1.617 1.00 0.00 N ATOM 240 CA CYS A 45 7.075 1.774 1.286 1.00 0.00 C ATOM 241 C CYS A 45 7.252 3.251 1.533 1.00 0.00 C ATOM 242 O CYS A 45 7.482 3.665 2.675 1.00 0.00 O ATOM 243 CB CYS A 45 5.898 1.193 2.099 1.00 0.00 C ATOM 244 SG CYS A 45 4.326 2.143 1.954 1.00 0.00 S ATOM 0 H CYS A 45 8.421 0.937 2.610 1.00 0.00 H new ATOM 0 HA CYS A 45 6.825 1.593 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.720 0.168 1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.185 1.149 3.149 1.00 0.00 H new ATOM 0 HG CYS A 45 3.868 2.408 3.141 1.00 0.00 H new ATOM 249 N LEU A 46 7.143 4.027 0.487 1.00 0.00 N ATOM 250 CA LEU A 46 7.381 5.447 0.516 1.00 0.00 C ATOM 251 C LEU A 46 6.416 6.142 1.456 1.00 0.00 C ATOM 252 O LEU A 46 6.806 7.016 2.230 1.00 0.00 O ATOM 253 CB LEU A 46 7.223 5.987 -0.896 1.00 0.00 C ATOM 254 CG LEU A 46 7.512 7.445 -1.100 1.00 0.00 C ATOM 255 CD1 LEU A 46 8.963 7.766 -0.765 1.00 0.00 C ATOM 256 CD2 LEU A 46 7.163 7.873 -2.513 1.00 0.00 C ATOM 0 H LEU A 46 6.879 3.679 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 46 8.390 5.639 0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.879 5.416 -1.553 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.200 5.795 -1.220 1.00 0.00 H new ATOM 0 HG LEU A 46 6.882 8.014 -0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.146 8.829 -0.921 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.160 7.513 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.622 7.186 -1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.381 8.934 -2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.754 7.296 -3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.103 7.697 -2.695 1.00 0.00 H new ATOM 268 N ALA A 47 5.175 5.731 1.399 1.00 0.00 N ATOM 269 CA ALA A 47 4.126 6.314 2.233 1.00 0.00 C ATOM 270 C ALA A 47 4.342 6.031 3.712 1.00 0.00 C ATOM 271 O ALA A 47 3.908 6.794 4.564 1.00 0.00 O ATOM 272 CB ALA A 47 2.779 5.805 1.817 1.00 0.00 C ATOM 0 H ALA A 47 4.852 4.987 0.780 1.00 0.00 H new ATOM 0 HA ALA A 47 4.171 7.393 2.088 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.011 6.250 2.449 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.594 6.074 0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.752 4.720 1.922 1.00 0.00 H new ATOM 278 N CYS A 48 4.993 4.934 4.020 1.00 0.00 N ATOM 279 CA CYS A 48 5.245 4.612 5.406 1.00 0.00 C ATOM 280 C CYS A 48 6.620 5.039 5.846 1.00 0.00 C ATOM 281 O CYS A 48 6.911 5.082 7.043 1.00 0.00 O ATOM 282 CB CYS A 48 4.944 3.132 5.726 1.00 0.00 C ATOM 283 SG CYS A 48 3.253 2.763 5.558 1.00 0.00 S ATOM 0 H CYS A 48 5.352 4.260 3.344 1.00 0.00 H new ATOM 0 HA CYS A 48 4.542 5.196 6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.523 2.492 5.061 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.265 2.908 6.743 1.00 0.00 H new ATOM 0 HG CYS A 48 3.115 1.641 4.916 1.00 0.00 H new ATOM 288 N ALA A 49 7.469 5.359 4.860 1.00 0.00 N ATOM 289 CA ALA A 49 8.853 5.802 5.069 1.00 0.00 C ATOM 290 C ALA A 49 9.672 4.745 5.814 1.00 0.00 C ATOM 291 O ALA A 49 10.781 5.012 6.280 1.00 0.00 O ATOM 292 CB ALA A 49 8.895 7.147 5.799 1.00 0.00 C ATOM 0 H ALA A 49 7.207 5.316 3.875 1.00 0.00 H new ATOM 0 HA ALA A 49 9.307 5.938 4.088 1.00 0.00 H new ATOM 0 HB1 ALA A 49 9.932 7.452 5.941 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.374 7.899 5.207 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.409 7.049 6.770 1.00 0.00 H new ATOM 298 N ARG A 50 9.156 3.544 5.858 1.00 0.00 N ATOM 299 CA ARG A 50 9.782 2.467 6.569 1.00 0.00 C ATOM 300 C ARG A 50 10.415 1.551 5.581 1.00 0.00 C ATOM 301 O ARG A 50 9.911 1.388 4.459 1.00 0.00 O ATOM 302 CB ARG A 50 8.755 1.666 7.391 1.00 0.00 C ATOM 303 CG ARG A 50 8.033 2.436 8.490 1.00 0.00 C ATOM 304 CD ARG A 50 8.981 2.921 9.579 1.00 0.00 C ATOM 305 NE ARG A 50 8.266 3.658 10.631 1.00 0.00 N ATOM 306 CZ ARG A 50 8.842 4.326 11.643 1.00 0.00 C ATOM 307 NH1 ARG A 50 10.162 4.322 11.790 1.00 0.00 N ATOM 308 NH2 ARG A 50 8.082 4.980 12.515 1.00 0.00 N ATOM 0 H ARG A 50 8.283 3.287 5.397 1.00 0.00 H new ATOM 0 HA ARG A 50 10.521 2.886 7.251 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.008 1.261 6.708 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.265 0.817 7.845 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.519 3.292 8.052 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.269 1.798 8.935 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.498 2.068 10.019 1.00 0.00 H new ATOM 0 HD3 ARG A 50 9.744 3.563 9.139 1.00 0.00 H new ATOM 0 HE ARG A 50 7.247 3.662 10.588 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.747 3.808 11.131 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.591 4.832 12.562 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.067 4.973 12.413 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.514 5.489 13.286 1.00 0.00 H new ATOM 322 N TYR A 51 11.485 0.956 5.982 1.00 0.00 N ATOM 323 CA TYR A 51 12.207 0.064 5.185 1.00 0.00 C ATOM 324 C TYR A 51 11.884 -1.317 5.697 1.00 0.00 C ATOM 325 O TYR A 51 11.740 -1.509 6.907 1.00 0.00 O ATOM 326 CB TYR A 51 13.688 0.333 5.386 1.00 0.00 C ATOM 327 CG TYR A 51 14.137 1.764 5.117 1.00 0.00 C ATOM 328 CD1 TYR A 51 14.430 2.201 3.836 1.00 0.00 C ATOM 329 CD2 TYR A 51 14.272 2.672 6.159 1.00 0.00 C ATOM 330 CE1 TYR A 51 14.846 3.502 3.602 1.00 0.00 C ATOM 331 CE2 TYR A 51 14.683 3.970 5.932 1.00 0.00 C ATOM 332 CZ TYR A 51 14.968 4.378 4.654 1.00 0.00 C ATOM 333 OH TYR A 51 15.373 5.679 4.421 1.00 0.00 O ATOM 0 H TYR A 51 11.884 1.092 6.911 1.00 0.00 H new ATOM 0 HA TYR A 51 11.959 0.166 4.128 1.00 0.00 H new ATOM 0 HB2 TYR A 51 13.950 0.075 6.412 1.00 0.00 H new ATOM 0 HB3 TYR A 51 14.252 -0.335 4.735 1.00 0.00 H new ATOM 0 HD1 TYR A 51 14.333 1.517 3.006 1.00 0.00 H new ATOM 0 HD2 TYR A 51 14.051 2.356 7.168 1.00 0.00 H new ATOM 0 HE1 TYR A 51 15.073 3.826 2.597 1.00 0.00 H new ATOM 0 HE2 TYR A 51 14.780 4.661 6.757 1.00 0.00 H new ATOM 0 HH TYR A 51 15.407 6.168 5.270 1.00 0.00 H new ATOM 343 N PHE A 52 11.740 -2.254 4.823 1.00 0.00 N ATOM 344 CA PHE A 52 11.379 -3.585 5.226 1.00 0.00 C ATOM 345 C PHE A 52 12.436 -4.541 4.762 1.00 0.00 C ATOM 346 O PHE A 52 13.107 -4.293 3.763 1.00 0.00 O ATOM 347 CB PHE A 52 10.045 -4.012 4.630 1.00 0.00 C ATOM 348 CG PHE A 52 8.842 -3.147 4.957 1.00 0.00 C ATOM 349 CD1 PHE A 52 8.757 -1.844 4.492 1.00 0.00 C ATOM 350 CD2 PHE A 52 7.793 -3.649 5.704 1.00 0.00 C ATOM 351 CE1 PHE A 52 7.662 -1.062 4.763 1.00 0.00 C ATOM 352 CE2 PHE A 52 6.686 -2.866 5.971 1.00 0.00 C ATOM 353 CZ PHE A 52 6.625 -1.569 5.497 1.00 0.00 C ATOM 0 H PHE A 52 11.866 -2.130 3.818 1.00 0.00 H new ATOM 0 HA PHE A 52 11.290 -3.594 6.312 1.00 0.00 H new ATOM 0 HB2 PHE A 52 10.153 -4.048 3.546 1.00 0.00 H new ATOM 0 HB3 PHE A 52 9.834 -5.028 4.963 1.00 0.00 H new ATOM 0 HD1 PHE A 52 9.567 -1.437 3.906 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.839 -4.660 6.082 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.619 -0.047 4.397 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.868 -3.268 6.550 1.00 0.00 H new ATOM 0 HZ PHE A 52 5.760 -0.957 5.706 1.00 0.00 H new ATOM 363 N ILE A 53 12.570 -5.634 5.468 1.00 0.00 N ATOM 364 CA ILE A 53 13.564 -6.625 5.187 1.00 0.00 C ATOM 365 C ILE A 53 13.445 -7.258 3.787 1.00 0.00 C ATOM 366 O ILE A 53 14.457 -7.579 3.175 1.00 0.00 O ATOM 367 CB ILE A 53 13.572 -7.724 6.269 1.00 0.00 C ATOM 368 CG1 ILE A 53 12.174 -8.366 6.423 1.00 0.00 C ATOM 369 CG2 ILE A 53 14.072 -7.159 7.595 1.00 0.00 C ATOM 370 CD1 ILE A 53 12.109 -9.490 7.436 1.00 0.00 C ATOM 0 H ILE A 53 11.978 -5.860 6.268 1.00 0.00 H new ATOM 0 HA ILE A 53 14.514 -6.091 5.200 1.00 0.00 H new ATOM 0 HB ILE A 53 14.257 -8.511 5.954 1.00 0.00 H new ATOM 0 HG12 ILE A 53 11.462 -7.592 6.711 1.00 0.00 H new ATOM 0 HG13 ILE A 53 11.854 -8.748 5.454 1.00 0.00 H new ATOM 0 HG21 ILE A 53 14.072 -7.946 8.349 1.00 0.00 H new ATOM 0 HG22 ILE A 53 15.085 -6.777 7.469 1.00 0.00 H new ATOM 0 HG23 ILE A 53 13.416 -6.349 7.916 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.093 -9.882 7.480 1.00 0.00 H new ATOM 0 HD12 ILE A 53 12.793 -10.286 7.141 1.00 0.00 H new ATOM 0 HD13 ILE A 53 12.394 -9.112 8.418 1.00 0.00 H new ATOM 382 N ASP A 54 12.232 -7.415 3.266 1.00 0.00 N ATOM 383 CA ASP A 54 12.089 -8.090 1.975 1.00 0.00 C ATOM 384 C ASP A 54 10.855 -7.579 1.227 1.00 0.00 C ATOM 385 O ASP A 54 9.948 -7.017 1.842 1.00 0.00 O ATOM 386 CB ASP A 54 11.993 -9.612 2.199 1.00 0.00 C ATOM 387 CG ASP A 54 12.027 -10.416 0.921 1.00 0.00 C ATOM 388 OD1 ASP A 54 10.957 -10.631 0.311 1.00 0.00 O ATOM 389 OD2 ASP A 54 13.118 -10.835 0.509 1.00 0.00 O ATOM 0 H ASP A 54 11.363 -7.099 3.696 1.00 0.00 H new ATOM 0 HA ASP A 54 12.964 -7.871 1.363 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.816 -9.929 2.839 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.069 -9.834 2.733 1.00 0.00 H new ATOM 394 N SER A 55 10.822 -7.789 -0.090 1.00 0.00 N ATOM 395 CA SER A 55 9.725 -7.351 -0.955 1.00 0.00 C ATOM 396 C SER A 55 8.422 -8.072 -0.618 1.00 0.00 C ATOM 397 O SER A 55 7.347 -7.516 -0.834 1.00 0.00 O ATOM 398 CB SER A 55 10.113 -7.563 -2.438 1.00 0.00 C ATOM 399 OG SER A 55 9.071 -7.185 -3.335 1.00 0.00 O ATOM 0 H SER A 55 11.566 -8.274 -0.592 1.00 0.00 H new ATOM 0 HA SER A 55 9.553 -6.288 -0.783 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.009 -6.984 -2.662 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.363 -8.612 -2.598 1.00 0.00 H new ATOM 0 HG SER A 55 9.363 -7.335 -4.258 1.00 0.00 H new ATOM 405 N THR A 56 8.516 -9.286 -0.082 1.00 0.00 N ATOM 406 CA THR A 56 7.375 -10.016 0.325 1.00 0.00 C ATOM 407 C THR A 56 6.622 -9.249 1.393 1.00 0.00 C ATOM 408 O THR A 56 5.401 -9.122 1.354 1.00 0.00 O ATOM 409 CB THR A 56 7.819 -11.355 0.872 1.00 0.00 C ATOM 410 OG1 THR A 56 8.923 -11.169 1.779 1.00 0.00 O ATOM 411 CG2 THR A 56 8.164 -12.346 -0.229 1.00 0.00 C ATOM 0 H THR A 56 9.400 -9.771 0.072 1.00 0.00 H new ATOM 0 HA THR A 56 6.714 -10.167 -0.528 1.00 0.00 H new ATOM 0 HB THR A 56 6.981 -11.789 1.418 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.767 -11.247 1.287 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.477 -13.290 0.216 1.00 0.00 H new ATOM 0 HG22 THR A 56 7.288 -12.513 -0.856 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.975 -11.946 -0.838 1.00 0.00 H new ATOM 419 N ASN A 57 7.378 -8.730 2.323 1.00 0.00 N ATOM 420 CA ASN A 57 6.893 -7.916 3.379 1.00 0.00 C ATOM 421 C ASN A 57 6.224 -6.672 2.859 1.00 0.00 C ATOM 422 O ASN A 57 5.163 -6.311 3.323 1.00 0.00 O ATOM 423 CB ASN A 57 8.021 -7.604 4.350 1.00 0.00 C ATOM 424 CG ASN A 57 8.333 -8.751 5.289 1.00 0.00 C ATOM 425 OD1 ASN A 57 9.224 -9.637 4.892 1.00 0.00 O flip ATOM 426 ND2 ASN A 57 7.768 -8.838 6.373 1.00 0.00 N flip ATOM 0 H ASN A 57 8.387 -8.875 2.357 1.00 0.00 H new ATOM 0 HA ASN A 57 6.125 -8.467 3.922 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.918 -7.351 3.785 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.754 -6.725 4.936 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.083 -8.134 6.649 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.983 -9.614 6.999 1.00 0.00 H new ATOM 433 N LEU A 58 6.829 -6.037 1.875 1.00 0.00 N ATOM 434 CA LEU A 58 6.223 -4.868 1.240 1.00 0.00 C ATOM 435 C LEU A 58 4.934 -5.184 0.587 1.00 0.00 C ATOM 436 O LEU A 58 3.917 -4.563 0.872 1.00 0.00 O ATOM 437 CB LEU A 58 7.138 -4.262 0.195 1.00 0.00 C ATOM 438 CG LEU A 58 8.124 -3.251 0.664 1.00 0.00 C ATOM 439 CD1 LEU A 58 7.441 -2.143 1.435 1.00 0.00 C ATOM 440 CD2 LEU A 58 9.221 -3.886 1.429 1.00 0.00 C ATOM 0 H LEU A 58 7.737 -6.304 1.494 1.00 0.00 H new ATOM 0 HA LEU A 58 6.053 -4.157 2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 58 7.686 -5.072 -0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 58 6.517 -3.799 -0.572 1.00 0.00 H new ATOM 0 HG LEU A 58 8.583 -2.789 -0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 58 8.185 -1.418 1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.713 -1.648 0.793 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.933 -2.563 2.303 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.925 -3.122 1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.809 -4.398 2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.738 -4.606 0.795 1.00 0.00 H new ATOM 452 N LYS A 59 4.973 -6.143 -0.262 1.00 0.00 N ATOM 453 CA LYS A 59 3.797 -6.541 -1.022 1.00 0.00 C ATOM 454 C LYS A 59 2.653 -7.006 -0.107 1.00 0.00 C ATOM 455 O LYS A 59 1.478 -6.731 -0.377 1.00 0.00 O ATOM 456 CB LYS A 59 4.152 -7.577 -2.093 1.00 0.00 C ATOM 457 CG LYS A 59 2.993 -7.949 -3.002 1.00 0.00 C ATOM 458 CD LYS A 59 3.443 -8.853 -4.129 1.00 0.00 C ATOM 459 CE LYS A 59 2.289 -9.213 -5.039 1.00 0.00 C ATOM 460 NZ LYS A 59 2.726 -10.040 -6.182 1.00 0.00 N ATOM 0 H LYS A 59 5.810 -6.688 -0.466 1.00 0.00 H new ATOM 0 HA LYS A 59 3.428 -5.659 -1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.968 -7.189 -2.702 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.520 -8.479 -1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.218 -8.448 -2.420 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.548 -7.044 -3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.223 -8.357 -4.706 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.881 -9.762 -3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.532 -9.752 -4.469 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.820 -8.301 -5.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.906 -10.265 -6.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.430 -9.516 -6.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.150 -10.922 -5.830 1.00 0.00 H new ATOM 474 N THR A 60 3.004 -7.676 0.982 1.00 0.00 N ATOM 475 CA THR A 60 2.031 -8.091 1.973 1.00 0.00 C ATOM 476 C THR A 60 1.531 -6.861 2.757 1.00 0.00 C ATOM 477 O THR A 60 0.361 -6.769 3.144 1.00 0.00 O ATOM 478 CB THR A 60 2.646 -9.129 2.920 1.00 0.00 C ATOM 479 OG1 THR A 60 3.152 -10.234 2.141 1.00 0.00 O ATOM 480 CG2 THR A 60 1.633 -9.643 3.925 1.00 0.00 C ATOM 0 H THR A 60 3.964 -7.944 1.199 1.00 0.00 H new ATOM 0 HA THR A 60 1.181 -8.554 1.471 1.00 0.00 H new ATOM 0 HB THR A 60 3.452 -8.649 3.475 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.065 -10.035 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.107 -10.376 4.577 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.260 -8.812 4.524 1.00 0.00 H new ATOM 0 HG23 THR A 60 0.802 -10.111 3.397 1.00 0.00 H new ATOM 488 N HIS A 61 2.430 -5.917 2.948 1.00 0.00 N ATOM 489 CA HIS A 61 2.139 -4.655 3.595 1.00 0.00 C ATOM 490 C HIS A 61 1.137 -3.809 2.791 1.00 0.00 C ATOM 491 O HIS A 61 0.274 -3.136 3.377 1.00 0.00 O ATOM 492 CB HIS A 61 3.462 -3.867 3.878 1.00 0.00 C ATOM 493 CG HIS A 61 3.260 -2.427 4.195 1.00 0.00 C ATOM 494 ND1 HIS A 61 2.723 -1.980 5.371 1.00 0.00 N ATOM 495 CD2 HIS A 61 3.429 -1.328 3.421 1.00 0.00 C ATOM 496 CE1 HIS A 61 2.560 -0.687 5.287 1.00 0.00 C ATOM 497 NE2 HIS A 61 2.977 -0.282 4.143 1.00 0.00 N ATOM 0 H HIS A 61 3.402 -6.008 2.652 1.00 0.00 H new ATOM 0 HA HIS A 61 1.661 -4.875 4.550 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.983 -4.341 4.710 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.113 -3.948 3.007 1.00 0.00 H new ATOM 0 HD1 HIS A 61 2.489 -2.559 6.178 1.00 0.00 H new ATOM 0 HD2 HIS A 61 3.843 -1.296 2.424 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.141 -0.058 6.058 1.00 0.00 H new ATOM 505 N PHE A 62 1.231 -3.831 1.468 1.00 0.00 N ATOM 506 CA PHE A 62 0.332 -3.008 0.668 1.00 0.00 C ATOM 507 C PHE A 62 -1.007 -3.697 0.447 1.00 0.00 C ATOM 508 O PHE A 62 -1.844 -3.189 -0.273 1.00 0.00 O ATOM 509 CB PHE A 62 0.906 -2.613 -0.697 1.00 0.00 C ATOM 510 CG PHE A 62 2.273 -2.006 -0.697 1.00 0.00 C ATOM 511 CD1 PHE A 62 2.511 -0.802 -0.083 1.00 0.00 C ATOM 512 CD2 PHE A 62 3.316 -2.645 -1.341 1.00 0.00 C ATOM 513 CE1 PHE A 62 3.767 -0.245 -0.100 1.00 0.00 C ATOM 514 CE2 PHE A 62 4.578 -2.099 -1.364 1.00 0.00 C ATOM 515 CZ PHE A 62 4.812 -0.899 -0.744 1.00 0.00 C ATOM 0 H PHE A 62 1.899 -4.391 0.938 1.00 0.00 H new ATOM 0 HA PHE A 62 0.198 -2.097 1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 62 0.928 -3.502 -1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 62 0.219 -1.907 -1.164 1.00 0.00 H new ATOM 0 HD1 PHE A 62 1.704 -0.288 0.418 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.137 -3.589 -1.834 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.943 0.702 0.388 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.382 -2.614 -1.869 1.00 0.00 H new ATOM 0 HZ PHE A 62 5.801 -0.465 -0.756 1.00 0.00 H new ATOM 525 N ARG A 63 -1.229 -4.840 1.090 1.00 0.00 N ATOM 526 CA ARG A 63 -2.504 -5.540 0.944 1.00 0.00 C ATOM 527 C ARG A 63 -3.627 -4.794 1.660 1.00 0.00 C ATOM 528 O ARG A 63 -4.797 -5.156 1.560 1.00 0.00 O ATOM 529 CB ARG A 63 -2.421 -6.999 1.393 1.00 0.00 C ATOM 530 CG ARG A 63 -1.459 -7.839 0.563 1.00 0.00 C ATOM 531 CD ARG A 63 -1.477 -9.298 0.986 1.00 0.00 C ATOM 532 NE ARG A 63 -0.570 -10.125 0.169 1.00 0.00 N ATOM 533 CZ ARG A 63 -0.847 -11.365 -0.275 1.00 0.00 C ATOM 534 NH1 ARG A 63 -2.026 -11.930 -0.014 1.00 0.00 N ATOM 535 NH2 ARG A 63 0.059 -12.032 -0.990 1.00 0.00 N ATOM 0 H ARG A 63 -0.557 -5.296 1.707 1.00 0.00 H new ATOM 0 HA ARG A 63 -2.739 -5.556 -0.120 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -2.111 -7.032 2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -3.415 -7.443 1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -1.726 -7.763 -0.491 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -0.449 -7.443 0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -1.190 -9.374 2.035 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -2.492 -9.686 0.904 1.00 0.00 H new ATOM 0 HE ARG A 63 0.336 -9.727 -0.078 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -2.727 -11.422 0.526 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -2.228 -12.870 -0.354 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.960 -11.603 -1.200 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -0.149 -12.972 -1.327 1.00 0.00 H new ATOM 549 N SER A 64 -3.258 -3.756 2.372 1.00 0.00 N ATOM 550 CA SER A 64 -4.194 -2.884 3.006 1.00 0.00 C ATOM 551 C SER A 64 -4.822 -1.977 1.942 1.00 0.00 C ATOM 552 O SER A 64 -4.160 -1.067 1.405 1.00 0.00 O ATOM 553 CB SER A 64 -3.482 -2.040 4.079 1.00 0.00 C ATOM 554 OG SER A 64 -4.380 -1.165 4.760 1.00 0.00 O ATOM 0 H SER A 64 -2.283 -3.497 2.524 1.00 0.00 H new ATOM 0 HA SER A 64 -4.975 -3.468 3.493 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.004 -2.702 4.801 1.00 0.00 H new ATOM 0 HB3 SER A 64 -2.691 -1.454 3.612 1.00 0.00 H new ATOM 0 HG SER A 64 -3.888 -0.650 5.433 1.00 0.00 H new ATOM 560 N LYS A 65 -6.070 -2.255 1.615 1.00 0.00 N ATOM 561 CA LYS A 65 -6.830 -1.469 0.663 1.00 0.00 C ATOM 562 C LYS A 65 -6.963 -0.040 1.158 1.00 0.00 C ATOM 563 O LYS A 65 -6.864 0.912 0.388 1.00 0.00 O ATOM 564 CB LYS A 65 -8.186 -2.090 0.483 1.00 0.00 C ATOM 565 CG LYS A 65 -9.127 -1.362 -0.464 1.00 0.00 C ATOM 566 CD LYS A 65 -10.459 -2.081 -0.524 1.00 0.00 C ATOM 567 CE LYS A 65 -11.455 -1.373 -1.417 1.00 0.00 C ATOM 568 NZ LYS A 65 -12.743 -2.094 -1.449 1.00 0.00 N ATOM 0 H LYS A 65 -6.589 -3.041 2.007 1.00 0.00 H new ATOM 0 HA LYS A 65 -6.312 -1.453 -0.296 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -8.053 -3.109 0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.666 -2.159 1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.273 -0.336 -0.127 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.687 -1.311 -1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.305 -3.096 -0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -10.871 -2.163 0.482 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.612 -0.356 -1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -11.052 -1.295 -2.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -13.409 -1.588 -2.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.593 -3.056 -1.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -13.136 -2.146 -0.487 1.00 0.00 H new ATOM 582 N ASP A 66 -7.140 0.089 2.467 1.00 0.00 N ATOM 583 CA ASP A 66 -7.249 1.385 3.140 1.00 0.00 C ATOM 584 C ASP A 66 -5.979 2.197 2.911 1.00 0.00 C ATOM 585 O ASP A 66 -6.014 3.412 2.708 1.00 0.00 O ATOM 586 CB ASP A 66 -7.446 1.151 4.638 1.00 0.00 C ATOM 587 CG ASP A 66 -7.603 2.427 5.442 1.00 0.00 C ATOM 588 OD1 ASP A 66 -6.590 2.985 5.902 1.00 0.00 O ATOM 589 OD2 ASP A 66 -8.750 2.880 5.642 1.00 0.00 O ATOM 0 H ASP A 66 -7.213 -0.707 3.100 1.00 0.00 H new ATOM 0 HA ASP A 66 -8.098 1.936 2.736 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.329 0.529 4.786 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.594 0.592 5.024 1.00 0.00 H new ATOM 594 N HIS A 67 -4.859 1.497 2.913 1.00 0.00 N ATOM 595 CA HIS A 67 -3.551 2.117 2.722 1.00 0.00 C ATOM 596 C HIS A 67 -3.379 2.576 1.333 1.00 0.00 C ATOM 597 O HIS A 67 -2.876 3.655 1.087 1.00 0.00 O ATOM 598 CB HIS A 67 -2.438 1.141 3.021 1.00 0.00 C ATOM 599 CG HIS A 67 -1.095 1.686 2.956 1.00 0.00 C ATOM 600 ND1 HIS A 67 -0.827 2.961 3.395 1.00 0.00 N ATOM 601 CD2 HIS A 67 0.036 1.045 2.866 1.00 0.00 C ATOM 602 CE1 HIS A 67 0.428 3.065 3.616 1.00 0.00 C ATOM 603 NE2 HIS A 67 0.994 1.934 3.328 1.00 0.00 N ATOM 0 H HIS A 67 -4.825 0.486 3.046 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.504 2.964 3.407 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -2.597 0.730 4.018 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -2.509 0.310 2.319 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.193 0.038 2.508 1.00 0.00 H new ATOM 0 HE1 HIS A 67 0.933 3.947 3.981 1.00 0.00 H new ATOM 0 HE2 HIS A 67 1.989 1.731 3.426 1.00 0.00 H new ATOM 611 N LYS A 68 -3.736 1.754 0.436 1.00 0.00 N ATOM 612 CA LYS A 68 -3.576 2.093 -0.921 1.00 0.00 C ATOM 613 C LYS A 68 -4.569 3.167 -1.354 1.00 0.00 C ATOM 614 O LYS A 68 -4.297 3.950 -2.256 1.00 0.00 O ATOM 615 CB LYS A 68 -3.486 0.887 -1.811 1.00 0.00 C ATOM 616 CG LYS A 68 -2.313 -0.061 -1.426 1.00 0.00 C ATOM 617 CD LYS A 68 -2.086 -1.092 -2.539 1.00 0.00 C ATOM 618 CE LYS A 68 -3.342 -1.906 -2.847 1.00 0.00 C ATOM 619 NZ LYS A 68 -3.139 -2.831 -3.989 1.00 0.00 N ATOM 0 H LYS A 68 -4.144 0.836 0.612 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.600 2.564 -1.042 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.424 0.335 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.360 1.212 -2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.404 0.518 -1.265 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.538 -0.569 -0.488 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.758 -0.579 -3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.282 -1.767 -2.246 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -3.629 -2.477 -1.964 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -4.167 -1.229 -3.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -4.015 -3.364 -4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -2.890 -2.285 -4.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.369 -3.494 -3.766 1.00 0.00 H new