USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 364 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 32 THR OG1 : rot 109:sc= 1.1 USER MOD Set 1.2: A 34 SER OG : rot 180:sc= 0.938 USER MOD Set 2.1: A 26 LYS NZ :NH3+ -162:sc= 0.613 (180deg=6.18e-06) USER MOD Set 2.2: A 28 SER OG : rot 180:sc= 0.556 USER MOD Single : A 11 SER OG : rot 137:sc= 0.826 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HE2:sc= 0.566 K(o=0.57,f=-2.8!) USER MOD Single : A 20 GLN : amide:sc= -0.377 X(o=-0.38,f=-0.08) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot -70:sc= 0.739 USER MOD Single : A 30 LYS NZ :NH3+ -122:sc= 0.0302 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.6 K(o=0.6,f=-0.8) USER MOD Single : A 37 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0265) USER MOD Single : A 40 GLN : amide:sc= -0.929 X(o=-0.93,f=-0.93) USER MOD Single : A 44 ASN : amide:sc= 0.11 K(o=0.11,f=-9!) USER MOD Single : A 47 THR OG1 : rot -29:sc= 0.698 USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0332) USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 -9.538 -12.335 -1.768 1.00 0.00 N ATOM 98 CA CYS A 7 -9.834 -11.281 -0.812 1.00 0.00 C ATOM 99 C CYS A 7 -10.979 -10.414 -1.330 1.00 0.00 C ATOM 100 O CYS A 7 -11.069 -10.145 -2.527 1.00 0.00 O ATOM 101 CB CYS A 7 -8.599 -10.409 -0.594 1.00 0.00 C ATOM 102 SG CYS A 7 -7.196 -11.207 0.216 1.00 0.00 S ATOM 0 HA CYS A 7 -10.124 -11.739 0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.268 -10.034 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.891 -9.543 -0.000 1.00 0.00 H new ATOM 107 N GLY A 8 -11.844 -9.965 -0.416 1.00 0.00 N ATOM 108 CA GLY A 8 -12.887 -8.996 -0.707 1.00 0.00 C ATOM 109 C GLY A 8 -12.301 -7.589 -0.569 1.00 0.00 C ATOM 110 O GLY A 8 -11.468 -7.373 0.309 1.00 0.00 O ATOM 0 H GLY A 8 -11.834 -10.272 0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.273 -9.147 -1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.725 -9.125 -0.022 1.00 0.00 H new ATOM 114 N PRO A 9 -12.698 -6.625 -1.414 1.00 0.00 N ATOM 115 CA PRO A 9 -12.171 -5.270 -1.371 1.00 0.00 C ATOM 116 C PRO A 9 -12.721 -4.529 -0.150 1.00 0.00 C ATOM 117 O PRO A 9 -13.908 -4.632 0.156 1.00 0.00 O ATOM 118 CB PRO A 9 -12.628 -4.619 -2.679 1.00 0.00 C ATOM 119 CG PRO A 9 -13.934 -5.350 -2.994 1.00 0.00 C ATOM 120 CD PRO A 9 -13.670 -6.768 -2.484 1.00 0.00 C ATOM 0 HA PRO A 9 -11.085 -5.246 -1.279 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -12.785 -3.547 -2.562 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.892 -4.749 -3.472 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -14.784 -4.892 -2.489 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -14.154 -5.340 -4.061 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -14.588 -7.231 -2.120 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.285 -7.405 -3.280 1.00 0.00 H new ATOM 128 N CYS A 10 -11.856 -3.780 0.544 1.00 0.00 N ATOM 129 CA CYS A 10 -12.254 -2.971 1.690 1.00 0.00 C ATOM 130 C CYS A 10 -13.139 -1.813 1.232 1.00 0.00 C ATOM 131 O CYS A 10 -14.198 -1.571 1.807 1.00 0.00 O ATOM 132 CB CYS A 10 -11.021 -2.434 2.427 1.00 0.00 C ATOM 133 SG CYS A 10 -9.921 -3.701 3.107 1.00 0.00 S ATOM 0 H CYS A 10 -10.862 -3.721 0.323 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.820 -3.600 2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.450 -1.809 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -11.355 -1.790 3.241 1.00 0.00 H new ATOM 138 N SER A 11 -12.686 -1.097 0.197 1.00 0.00 N ATOM 139 CA SER A 11 -13.357 0.071 -0.346 1.00 0.00 C ATOM 140 C SER A 11 -14.478 -0.326 -1.318 1.00 0.00 C ATOM 141 O SER A 11 -14.677 -1.507 -1.600 1.00 0.00 O ATOM 142 CB SER A 11 -12.304 0.964 -1.001 1.00 0.00 C ATOM 143 OG SER A 11 -11.664 0.278 -2.055 1.00 0.00 O ATOM 0 H SER A 11 -11.821 -1.326 -0.292 1.00 0.00 H new ATOM 0 HA SER A 11 -13.847 0.627 0.453 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.773 1.871 -1.381 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.567 1.273 -0.259 1.00 0.00 H new ATOM 0 HG SER A 11 -11.564 0.878 -2.823 1.00 0.00 H new ATOM 149 N GLU A 12 -15.220 0.675 -1.811 1.00 0.00 N ATOM 150 CA GLU A 12 -16.451 0.487 -2.568 1.00 0.00 C ATOM 151 C GLU A 12 -16.167 0.376 -4.072 1.00 0.00 C ATOM 152 O GLU A 12 -15.885 -0.717 -4.561 1.00 0.00 O ATOM 153 CB GLU A 12 -17.449 1.612 -2.234 1.00 0.00 C ATOM 154 CG GLU A 12 -17.914 1.601 -0.769 1.00 0.00 C ATOM 155 CD GLU A 12 -16.828 2.036 0.216 1.00 0.00 C ATOM 156 OE1 GLU A 12 -16.248 3.120 -0.014 1.00 0.00 O ATOM 157 OE2 GLU A 12 -16.591 1.274 1.178 1.00 0.00 O ATOM 0 H GLU A 12 -14.970 1.656 -1.688 1.00 0.00 H new ATOM 0 HA GLU A 12 -16.909 -0.458 -2.275 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -16.987 2.574 -2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -18.319 1.521 -2.884 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -18.775 2.261 -0.664 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -18.249 0.597 -0.509 1.00 0.00 H new ATOM 164 N ARG A 13 -16.267 1.493 -4.807 1.00 0.00 N ATOM 165 CA ARG A 13 -16.148 1.540 -6.261 1.00 0.00 C ATOM 166 C ARG A 13 -15.583 2.898 -6.671 1.00 0.00 C ATOM 167 O ARG A 13 -14.545 2.963 -7.325 1.00 0.00 O ATOM 168 CB ARG A 13 -17.520 1.277 -6.896 1.00 0.00 C ATOM 169 CG ARG A 13 -17.428 1.185 -8.425 1.00 0.00 C ATOM 170 CD ARG A 13 -18.803 0.979 -9.070 1.00 0.00 C ATOM 171 NE ARG A 13 -19.411 -0.301 -8.675 1.00 0.00 N ATOM 172 CZ ARG A 13 -20.353 -0.482 -7.733 1.00 0.00 C ATOM 173 NH1 ARG A 13 -20.822 0.540 -7.003 1.00 0.00 N ATOM 174 NH2 ARG A 13 -20.834 -1.714 -7.518 1.00 0.00 N ATOM 0 H ARG A 13 -16.437 2.409 -4.391 1.00 0.00 H new ATOM 0 HA ARG A 13 -15.466 0.767 -6.615 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -17.933 0.349 -6.500 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.208 2.076 -6.620 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -16.976 2.096 -8.817 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.771 0.360 -8.700 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -19.464 1.798 -8.784 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -18.703 1.014 -10.155 1.00 0.00 H new ATOM 0 HE ARG A 13 -19.085 -1.134 -9.165 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -20.464 1.483 -7.156 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -21.537 0.375 -6.295 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -20.485 -2.500 -8.066 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -21.549 -1.865 -6.806 1.00 0.00 H new ATOM 188 N ARG A 14 -16.261 3.983 -6.270 1.00 0.00 N ATOM 189 CA ARG A 14 -15.739 5.340 -6.389 1.00 0.00 C ATOM 190 C ARG A 14 -14.381 5.423 -5.691 1.00 0.00 C ATOM 191 O ARG A 14 -13.450 6.037 -6.207 1.00 0.00 O ATOM 192 CB ARG A 14 -16.714 6.336 -5.750 1.00 0.00 C ATOM 193 CG ARG A 14 -17.986 6.514 -6.587 1.00 0.00 C ATOM 194 CD ARG A 14 -18.982 7.442 -5.881 1.00 0.00 C ATOM 195 NE ARG A 14 -18.379 8.730 -5.505 1.00 0.00 N ATOM 196 CZ ARG A 14 -18.085 9.732 -6.351 1.00 0.00 C ATOM 197 NH1 ARG A 14 -18.355 9.635 -7.660 1.00 0.00 N ATOM 198 NH2 ARG A 14 -17.512 10.846 -5.876 1.00 0.00 N ATOM 0 H ARG A 14 -17.191 3.937 -5.853 1.00 0.00 H new ATOM 0 HA ARG A 14 -15.622 5.590 -7.444 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -16.983 5.990 -4.752 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -16.221 7.301 -5.631 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -17.729 6.925 -7.563 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -18.449 5.543 -6.762 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -19.835 7.621 -6.536 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -19.364 6.948 -4.988 1.00 0.00 H new ATOM 0 HE ARG A 14 -18.166 8.875 -4.518 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -18.791 8.790 -8.030 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -18.125 10.406 -8.287 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -17.303 10.928 -4.881 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -17.285 11.612 -6.509 1.00 0.00 H new ATOM 212 N LYS A 15 -14.280 4.780 -4.522 1.00 0.00 N ATOM 213 CA LYS A 15 -13.063 4.656 -3.741 1.00 0.00 C ATOM 214 C LYS A 15 -12.205 3.517 -4.309 1.00 0.00 C ATOM 215 O LYS A 15 -11.829 2.595 -3.591 1.00 0.00 O ATOM 216 CB LYS A 15 -13.433 4.432 -2.265 1.00 0.00 C ATOM 217 CG LYS A 15 -14.023 5.661 -1.556 1.00 0.00 C ATOM 218 CD LYS A 15 -15.424 6.051 -2.044 1.00 0.00 C ATOM 219 CE LYS A 15 -16.087 7.037 -1.079 1.00 0.00 C ATOM 220 NZ LYS A 15 -17.418 7.441 -1.563 1.00 0.00 N ATOM 0 H LYS A 15 -15.078 4.318 -4.086 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.471 5.569 -3.800 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.152 3.615 -2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.541 4.112 -1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.064 5.464 -0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -13.351 6.507 -1.699 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.356 6.498 -3.036 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.042 5.158 -2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.179 6.580 -0.094 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.456 7.918 -0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -17.844 8.109 -0.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.325 7.898 -2.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.026 6.601 -1.649 1.00 0.00 H new ATOM 234 N HIS A 16 -11.867 3.593 -5.602 1.00 0.00 N ATOM 235 CA HIS A 16 -10.881 2.716 -6.230 1.00 0.00 C ATOM 236 C HIS A 16 -9.460 3.260 -6.019 1.00 0.00 C ATOM 237 O HIS A 16 -8.510 2.751 -6.610 1.00 0.00 O ATOM 238 CB HIS A 16 -11.205 2.536 -7.718 1.00 0.00 C ATOM 239 CG HIS A 16 -11.296 3.832 -8.480 1.00 0.00 C ATOM 240 ND1 HIS A 16 -12.494 4.509 -8.645 1.00 0.00 N ATOM 241 CD2 HIS A 16 -10.351 4.607 -9.108 1.00 0.00 C ATOM 242 CE1 HIS A 16 -12.226 5.637 -9.323 1.00 0.00 C ATOM 243 NE2 HIS A 16 -10.934 5.755 -9.638 1.00 0.00 N ATOM 0 H HIS A 16 -12.276 4.272 -6.244 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.927 1.735 -5.757 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -10.438 1.910 -8.174 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.151 2.002 -7.813 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -13.410 4.207 -8.313 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.302 4.360 -9.180 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -12.975 6.370 -9.585 1.00 0.00 H new ATOM 251 N LEU A 17 -9.308 4.282 -5.165 1.00 0.00 N ATOM 252 CA LEU A 17 -8.052 4.925 -4.819 1.00 0.00 C ATOM 253 C LEU A 17 -7.381 4.131 -3.688 1.00 0.00 C ATOM 254 O LEU A 17 -6.896 4.699 -2.709 1.00 0.00 O ATOM 255 CB LEU A 17 -8.363 6.374 -4.407 1.00 0.00 C ATOM 256 CG LEU A 17 -8.770 7.305 -5.565 1.00 0.00 C ATOM 257 CD1 LEU A 17 -10.166 7.017 -6.134 1.00 0.00 C ATOM 258 CD2 LEU A 17 -8.751 8.746 -5.046 1.00 0.00 C ATOM 0 H LEU A 17 -10.103 4.696 -4.678 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.360 4.944 -5.661 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.166 6.362 -3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.485 6.793 -3.915 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.059 7.138 -6.374 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.379 7.714 -6.945 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -10.200 5.996 -6.514 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.911 7.137 -5.348 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.036 9.426 -5.849 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.455 8.845 -4.220 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.748 8.995 -4.699 1.00 0.00 H new ATOM 270 N PHE A 18 -7.376 2.801 -3.828 1.00 0.00 N ATOM 271 CA PHE A 18 -6.984 1.838 -2.814 1.00 0.00 C ATOM 272 C PHE A 18 -6.349 0.633 -3.507 1.00 0.00 C ATOM 273 O PHE A 18 -6.617 0.371 -4.679 1.00 0.00 O ATOM 274 CB PHE A 18 -8.219 1.390 -2.013 1.00 0.00 C ATOM 275 CG PHE A 18 -8.723 2.369 -0.965 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.529 3.466 -1.331 1.00 0.00 C ATOM 277 CD2 PHE A 18 -8.469 2.122 0.399 1.00 0.00 C ATOM 278 CE1 PHE A 18 -10.023 4.341 -0.348 1.00 0.00 C ATOM 279 CE2 PHE A 18 -9.014 2.965 1.384 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.779 4.083 1.011 1.00 0.00 C ATOM 0 H PHE A 18 -7.661 2.353 -4.699 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.269 2.291 -2.127 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.029 1.189 -2.714 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.985 0.447 -1.518 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.768 3.635 -2.371 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.854 1.283 0.689 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.591 5.213 -0.638 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.844 2.753 2.429 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.178 4.742 1.767 1.00 0.00 H new ATOM 290 N VAL A 19 -5.515 -0.098 -2.760 1.00 0.00 N ATOM 291 CA VAL A 19 -4.911 -1.361 -3.157 1.00 0.00 C ATOM 292 C VAL A 19 -5.032 -2.335 -1.983 1.00 0.00 C ATOM 293 O VAL A 19 -5.188 -1.904 -0.841 1.00 0.00 O ATOM 294 CB VAL A 19 -3.446 -1.155 -3.589 1.00 0.00 C ATOM 295 CG1 VAL A 19 -3.365 -0.334 -4.882 1.00 0.00 C ATOM 296 CG2 VAL A 19 -2.595 -0.477 -2.505 1.00 0.00 C ATOM 0 H VAL A 19 -5.235 0.192 -1.823 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.430 -1.776 -4.021 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.040 -2.152 -3.758 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.321 -0.203 -5.165 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.894 -0.857 -5.679 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.823 0.642 -4.722 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.573 -0.358 -2.866 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.014 0.502 -2.273 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.593 -1.093 -1.606 1.00 0.00 H new ATOM 306 N GLN A 20 -4.971 -3.643 -2.267 1.00 0.00 N ATOM 307 CA GLN A 20 -5.098 -4.697 -1.270 1.00 0.00 C ATOM 308 C GLN A 20 -4.108 -5.822 -1.567 1.00 0.00 C ATOM 309 O GLN A 20 -3.929 -6.199 -2.724 1.00 0.00 O ATOM 310 CB GLN A 20 -6.545 -5.208 -1.233 1.00 0.00 C ATOM 311 CG GLN A 20 -6.716 -6.316 -0.184 1.00 0.00 C ATOM 312 CD GLN A 20 -8.172 -6.731 -0.001 1.00 0.00 C ATOM 313 OE1 GLN A 20 -8.724 -6.624 1.089 1.00 0.00 O ATOM 314 NE2 GLN A 20 -8.802 -7.223 -1.067 1.00 0.00 N ATOM 0 H GLN A 20 -4.830 -3.997 -3.213 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.859 -4.298 -0.284 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.219 -4.382 -1.007 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.825 -5.588 -2.216 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.129 -7.185 -0.480 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.317 -5.972 0.770 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.313 -7.298 -1.959 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.773 -7.524 -0.991 1.00 0.00 H new ATOM 323 N ASP A 21 -3.479 -6.359 -0.513 1.00 0.00 N ATOM 324 CA ASP A 21 -2.551 -7.475 -0.606 1.00 0.00 C ATOM 325 C ASP A 21 -3.323 -8.768 -0.917 1.00 0.00 C ATOM 326 O ASP A 21 -4.183 -9.143 -0.123 1.00 0.00 O ATOM 327 CB ASP A 21 -1.786 -7.606 0.715 1.00 0.00 C ATOM 328 CG ASP A 21 -0.766 -8.738 0.640 1.00 0.00 C ATOM 329 OD1 ASP A 21 0.347 -8.472 0.137 1.00 0.00 O ATOM 330 OD2 ASP A 21 -1.119 -9.852 1.082 1.00 0.00 O ATOM 0 H ASP A 21 -3.608 -6.019 0.440 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.838 -7.298 -1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.279 -6.668 0.941 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.486 -7.795 1.529 1.00 0.00 H new ATOM 335 N PRO A 22 -3.039 -9.461 -2.037 1.00 0.00 N ATOM 336 CA PRO A 22 -3.733 -10.680 -2.445 1.00 0.00 C ATOM 337 C PRO A 22 -3.810 -11.784 -1.385 1.00 0.00 C ATOM 338 O PRO A 22 -4.782 -12.536 -1.367 1.00 0.00 O ATOM 339 CB PRO A 22 -2.980 -11.191 -3.676 1.00 0.00 C ATOM 340 CG PRO A 22 -2.417 -9.915 -4.290 1.00 0.00 C ATOM 341 CD PRO A 22 -2.077 -9.075 -3.061 1.00 0.00 C ATOM 0 HA PRO A 22 -4.777 -10.430 -2.635 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.189 -11.890 -3.404 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.643 -11.712 -4.367 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.537 -10.114 -4.901 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.145 -9.418 -4.931 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.056 -9.263 -2.729 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.149 -8.010 -3.283 1.00 0.00 H new ATOM 349 N GLN A 23 -2.790 -11.905 -0.526 1.00 0.00 N ATOM 350 CA GLN A 23 -2.653 -13.027 0.395 1.00 0.00 C ATOM 351 C GLN A 23 -3.353 -12.743 1.725 1.00 0.00 C ATOM 352 O GLN A 23 -4.121 -13.575 2.204 1.00 0.00 O ATOM 353 CB GLN A 23 -1.167 -13.338 0.622 1.00 0.00 C ATOM 354 CG GLN A 23 -0.468 -13.754 -0.679 1.00 0.00 C ATOM 355 CD GLN A 23 1.002 -14.082 -0.437 1.00 0.00 C ATOM 356 OE1 GLN A 23 1.884 -13.329 -0.842 1.00 0.00 O ATOM 357 NE2 GLN A 23 1.273 -15.209 0.224 1.00 0.00 N ATOM 0 H GLN A 23 -2.036 -11.221 -0.454 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.135 -13.897 -0.051 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.671 -12.461 1.037 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.071 -14.136 1.358 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.972 -14.622 -1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.548 -12.950 -1.411 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.512 -15.808 0.544 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.241 -15.471 0.409 1.00 0.00 H new ATOM 366 N THR A 24 -3.076 -11.579 2.324 1.00 0.00 N ATOM 367 CA THR A 24 -3.497 -11.238 3.679 1.00 0.00 C ATOM 368 C THR A 24 -4.751 -10.359 3.695 1.00 0.00 C ATOM 369 O THR A 24 -5.358 -10.198 4.752 1.00 0.00 O ATOM 370 CB THR A 24 -2.347 -10.531 4.412 1.00 0.00 C ATOM 371 OG1 THR A 24 -1.994 -9.340 3.740 1.00 0.00 O ATOM 372 CG2 THR A 24 -1.112 -11.431 4.535 1.00 0.00 C ATOM 0 H THR A 24 -2.543 -10.838 1.869 1.00 0.00 H new ATOM 0 HA THR A 24 -3.750 -12.167 4.190 1.00 0.00 H new ATOM 0 HB THR A 24 -2.700 -10.296 5.416 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.564 -9.561 2.888 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.321 -10.894 5.059 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.372 -12.331 5.093 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.764 -11.709 3.540 1.00 0.00 H new ATOM 380 N CYS A 25 -5.134 -9.785 2.546 1.00 0.00 N ATOM 381 CA CYS A 25 -6.277 -8.889 2.407 1.00 0.00 C ATOM 382 C CYS A 25 -6.070 -7.585 3.188 1.00 0.00 C ATOM 383 O CYS A 25 -7.037 -6.942 3.593 1.00 0.00 O ATOM 384 CB CYS A 25 -7.593 -9.595 2.774 1.00 0.00 C ATOM 385 SG CYS A 25 -7.796 -11.296 2.171 1.00 0.00 S ATOM 0 H CYS A 25 -4.640 -9.939 1.667 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.355 -8.611 1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.683 -9.605 3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.420 -8.996 2.391 1.00 0.00 H new ATOM 390 N LYS A 26 -4.807 -7.190 3.389 1.00 0.00 N ATOM 391 CA LYS A 26 -4.431 -5.954 4.056 1.00 0.00 C ATOM 392 C LYS A 26 -4.595 -4.820 3.043 1.00 0.00 C ATOM 393 O LYS A 26 -3.943 -4.843 1.999 1.00 0.00 O ATOM 394 CB LYS A 26 -2.981 -6.092 4.553 1.00 0.00 C ATOM 395 CG LYS A 26 -2.557 -5.081 5.629 1.00 0.00 C ATOM 396 CD LYS A 26 -2.636 -3.621 5.171 1.00 0.00 C ATOM 397 CE LYS A 26 -1.911 -2.691 6.145 1.00 0.00 C ATOM 398 NZ LYS A 26 -2.082 -1.281 5.755 1.00 0.00 N ATOM 0 H LYS A 26 -4.005 -7.740 3.082 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.057 -5.739 4.922 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.844 -7.098 4.949 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.311 -5.992 3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.190 -5.212 6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.535 -5.300 5.938 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.196 -3.525 4.178 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.680 -3.320 5.087 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.297 -2.842 7.153 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.850 -2.939 6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.357 -0.701 6.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.983 -1.192 4.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.026 -0.953 6.042 1.00 0.00 H new ATOM 412 N CYS A 27 -5.452 -3.837 3.347 1.00 0.00 N ATOM 413 CA CYS A 27 -5.754 -2.725 2.453 1.00 0.00 C ATOM 414 C CYS A 27 -4.945 -1.495 2.842 1.00 0.00 C ATOM 415 O CYS A 27 -4.744 -1.217 4.023 1.00 0.00 O ATOM 416 CB CYS A 27 -7.243 -2.381 2.502 1.00 0.00 C ATOM 417 SG CYS A 27 -8.316 -3.675 1.835 1.00 0.00 S ATOM 0 H CYS A 27 -5.958 -3.796 4.232 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.489 -3.029 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.527 -2.185 3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.412 -1.460 1.945 1.00 0.00 H new ATOM 422 N SER A 28 -4.491 -0.764 1.822 1.00 0.00 N ATOM 423 CA SER A 28 -3.772 0.491 1.955 1.00 0.00 C ATOM 424 C SER A 28 -4.258 1.440 0.864 1.00 0.00 C ATOM 425 O SER A 28 -4.593 1.001 -0.234 1.00 0.00 O ATOM 426 CB SER A 28 -2.264 0.246 1.828 1.00 0.00 C ATOM 427 OG SER A 28 -1.815 -0.623 2.846 1.00 0.00 O ATOM 0 H SER A 28 -4.622 -1.045 0.850 1.00 0.00 H new ATOM 0 HA SER A 28 -3.959 0.933 2.934 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.041 -0.183 0.851 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.729 1.194 1.889 1.00 0.00 H new ATOM 0 HG SER A 28 -0.851 -0.770 2.749 1.00 0.00 H new ATOM 433 N CYS A 29 -4.296 2.741 1.164 1.00 0.00 N ATOM 434 CA CYS A 29 -4.658 3.752 0.184 1.00 0.00 C ATOM 435 C CYS A 29 -3.574 3.885 -0.881 1.00 0.00 C ATOM 436 O CYS A 29 -2.383 3.806 -0.583 1.00 0.00 O ATOM 437 CB CYS A 29 -4.925 5.096 0.860 1.00 0.00 C ATOM 438 SG CYS A 29 -6.497 5.122 1.747 1.00 0.00 S ATOM 0 H CYS A 29 -4.077 3.115 2.088 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.578 3.434 -0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.115 5.317 1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.923 5.885 0.108 1.00 0.00 H new ATOM 443 N LYS A 30 -4.009 4.090 -2.126 1.00 0.00 N ATOM 444 CA LYS A 30 -3.141 4.294 -3.274 1.00 0.00 C ATOM 445 C LYS A 30 -2.519 5.692 -3.205 1.00 0.00 C ATOM 446 O LYS A 30 -1.324 5.857 -3.438 1.00 0.00 O ATOM 447 CB LYS A 30 -3.988 4.100 -4.538 1.00 0.00 C ATOM 448 CG LYS A 30 -3.153 4.030 -5.820 1.00 0.00 C ATOM 449 CD LYS A 30 -4.045 4.015 -7.071 1.00 0.00 C ATOM 450 CE LYS A 30 -4.983 2.803 -7.123 1.00 0.00 C ATOM 451 NZ LYS A 30 -5.768 2.787 -8.368 1.00 0.00 N ATOM 0 H LYS A 30 -5.001 4.118 -2.363 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.318 3.579 -3.286 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.569 3.183 -4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.700 4.922 -4.620 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.478 4.885 -5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.532 3.134 -5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.639 4.929 -7.098 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.415 4.018 -7.960 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.400 1.885 -7.047 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.656 2.825 -6.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.782 2.790 -8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.538 3.629 -8.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.539 1.931 -8.912 1.00 0.00 H new ATOM 465 N ASN A 31 -3.349 6.689 -2.878 1.00 0.00 N ATOM 466 CA ASN A 31 -2.988 8.093 -2.767 1.00 0.00 C ATOM 467 C ASN A 31 -2.367 8.349 -1.395 1.00 0.00 C ATOM 468 O ASN A 31 -2.952 7.982 -0.377 1.00 0.00 O ATOM 469 CB ASN A 31 -4.258 8.926 -2.969 1.00 0.00 C ATOM 470 CG ASN A 31 -4.073 10.426 -2.756 1.00 0.00 C ATOM 471 OD1 ASN A 31 -2.977 10.963 -2.899 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.169 11.104 -2.413 1.00 0.00 N ATOM 0 H ASN A 31 -4.335 6.523 -2.676 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.254 8.372 -3.523 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.630 8.759 -3.980 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.026 8.567 -2.284 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.118 12.111 -2.258 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.058 10.616 -2.306 1.00 0.00 H new ATOM 479 N THR A 32 -1.186 8.978 -1.382 1.00 0.00 N ATOM 480 CA THR A 32 -0.418 9.276 -0.182 1.00 0.00 C ATOM 481 C THR A 32 -0.358 10.786 0.054 1.00 0.00 C ATOM 482 O THR A 32 -0.540 11.582 -0.866 1.00 0.00 O ATOM 483 CB THR A 32 0.988 8.673 -0.315 1.00 0.00 C ATOM 484 OG1 THR A 32 1.624 9.147 -1.482 1.00 0.00 O ATOM 485 CG2 THR A 32 0.926 7.146 -0.392 1.00 0.00 C ATOM 0 H THR A 32 -0.730 9.301 -2.236 1.00 0.00 H new ATOM 0 HA THR A 32 -0.907 8.830 0.684 1.00 0.00 H new ATOM 0 HB THR A 32 1.552 8.974 0.568 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.345 9.763 -1.234 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.935 6.745 -0.486 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.463 6.755 0.514 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.336 6.849 -1.259 1.00 0.00 H new ATOM 493 N ASP A 33 -0.090 11.174 1.307 1.00 0.00 N ATOM 494 CA ASP A 33 0.001 12.567 1.721 1.00 0.00 C ATOM 495 C ASP A 33 1.121 13.312 0.999 1.00 0.00 C ATOM 496 O ASP A 33 1.012 14.516 0.802 1.00 0.00 O ATOM 497 CB ASP A 33 0.180 12.641 3.239 1.00 0.00 C ATOM 498 CG ASP A 33 -0.018 14.068 3.745 1.00 0.00 C ATOM 499 OD1 ASP A 33 -1.198 14.462 3.867 1.00 0.00 O ATOM 500 OD2 ASP A 33 1.009 14.735 3.995 1.00 0.00 O ATOM 0 H ASP A 33 0.071 10.514 2.068 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.929 13.063 1.444 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.534 11.977 3.726 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.176 12.291 3.509 1.00 0.00 H new ATOM 505 N SER A 34 2.183 12.606 0.599 1.00 0.00 N ATOM 506 CA SER A 34 3.265 13.160 -0.201 1.00 0.00 C ATOM 507 C SER A 34 2.746 13.737 -1.522 1.00 0.00 C ATOM 508 O SER A 34 3.106 14.856 -1.884 1.00 0.00 O ATOM 509 CB SER A 34 4.321 12.079 -0.441 1.00 0.00 C ATOM 510 OG SER A 34 3.724 10.923 -0.990 1.00 0.00 O ATOM 0 H SER A 34 2.311 11.620 0.828 1.00 0.00 H new ATOM 0 HA SER A 34 3.721 13.986 0.345 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.089 12.455 -1.116 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.816 11.830 0.498 1.00 0.00 H new ATOM 0 HG SER A 34 4.411 10.240 -1.140 1.00 0.00 H new ATOM 516 N ARG A 35 1.897 12.981 -2.234 1.00 0.00 N ATOM 517 CA ARG A 35 1.304 13.426 -3.491 1.00 0.00 C ATOM 518 C ARG A 35 0.493 14.699 -3.266 1.00 0.00 C ATOM 519 O ARG A 35 0.654 15.670 -4.001 1.00 0.00 O ATOM 520 CB ARG A 35 0.401 12.341 -4.088 1.00 0.00 C ATOM 521 CG ARG A 35 1.167 11.055 -4.411 1.00 0.00 C ATOM 522 CD ARG A 35 0.201 10.012 -4.978 1.00 0.00 C ATOM 523 NE ARG A 35 0.840 8.696 -5.073 1.00 0.00 N ATOM 524 CZ ARG A 35 0.252 7.600 -5.578 1.00 0.00 C ATOM 525 NH1 ARG A 35 -1.000 7.652 -6.056 1.00 0.00 N ATOM 526 NH2 ARG A 35 0.922 6.441 -5.602 1.00 0.00 N ATOM 0 H ARG A 35 1.606 12.046 -1.950 1.00 0.00 H new ATOM 0 HA ARG A 35 2.113 13.628 -4.193 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.403 12.115 -3.387 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.066 12.720 -4.997 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.959 11.262 -5.131 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.647 10.670 -3.511 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.682 9.946 -4.342 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.140 10.326 -5.965 1.00 0.00 H new ATOM 0 HE ARG A 35 1.797 8.607 -4.732 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.516 8.531 -6.038 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.436 6.812 -6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.874 6.394 -5.238 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.481 5.605 -5.984 1.00 0.00 H new ATOM 540 N CYS A 36 -0.371 14.691 -2.245 1.00 0.00 N ATOM 541 CA CYS A 36 -1.193 15.839 -1.894 1.00 0.00 C ATOM 542 C CYS A 36 -0.322 17.055 -1.567 1.00 0.00 C ATOM 543 O CYS A 36 -0.573 18.147 -2.072 1.00 0.00 O ATOM 544 CB CYS A 36 -2.125 15.484 -0.729 1.00 0.00 C ATOM 545 SG CYS A 36 -3.248 14.087 -1.003 1.00 0.00 S ATOM 0 H CYS A 36 -0.515 13.882 -1.641 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.810 16.104 -2.752 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.513 15.265 0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.723 16.363 -0.488 1.00 0.00 H new ATOM 550 N LYS A 37 0.706 16.858 -0.736 1.00 0.00 N ATOM 551 CA LYS A 37 1.625 17.890 -0.277 1.00 0.00 C ATOM 552 C LYS A 37 2.369 18.545 -1.443 1.00 0.00 C ATOM 553 O LYS A 37 2.643 19.742 -1.386 1.00 0.00 O ATOM 554 CB LYS A 37 2.574 17.277 0.760 1.00 0.00 C ATOM 555 CG LYS A 37 3.563 18.301 1.327 1.00 0.00 C ATOM 556 CD LYS A 37 4.276 17.776 2.582 1.00 0.00 C ATOM 557 CE LYS A 37 4.951 16.411 2.393 1.00 0.00 C ATOM 558 NZ LYS A 37 5.888 16.408 1.257 1.00 0.00 N ATOM 0 H LYS A 37 0.924 15.938 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 37 1.064 18.695 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.990 16.851 1.575 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.127 16.457 0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.303 18.550 0.567 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.033 19.222 1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.028 18.502 2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.553 17.703 3.394 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.486 16.143 3.304 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.188 15.649 2.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.408 15.507 1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.358 16.521 0.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.561 17.194 1.360 1.00 0.00 H new ATOM 572 N ALA A 38 2.675 17.786 -2.503 1.00 0.00 N ATOM 573 CA ALA A 38 3.273 18.331 -3.716 1.00 0.00 C ATOM 574 C ALA A 38 2.369 19.376 -4.389 1.00 0.00 C ATOM 575 O ALA A 38 2.879 20.287 -5.039 1.00 0.00 O ATOM 576 CB ALA A 38 3.634 17.195 -4.678 1.00 0.00 C ATOM 0 H ALA A 38 2.513 16.780 -2.538 1.00 0.00 H new ATOM 0 HA ALA A 38 4.188 18.853 -3.435 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.080 17.611 -5.581 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.346 16.524 -4.198 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.733 16.640 -4.941 1.00 0.00 H new ATOM 582 N ARG A 39 1.041 19.261 -4.224 1.00 0.00 N ATOM 583 CA ARG A 39 0.065 20.240 -4.696 1.00 0.00 C ATOM 584 C ARG A 39 -0.389 21.161 -3.550 1.00 0.00 C ATOM 585 O ARG A 39 -1.366 21.890 -3.710 1.00 0.00 O ATOM 586 CB ARG A 39 -1.146 19.529 -5.331 1.00 0.00 C ATOM 587 CG ARG A 39 -0.847 18.814 -6.657 1.00 0.00 C ATOM 588 CD ARG A 39 -0.239 17.422 -6.469 1.00 0.00 C ATOM 589 NE ARG A 39 -0.116 16.718 -7.750 1.00 0.00 N ATOM 590 CZ ARG A 39 0.433 15.501 -7.896 1.00 0.00 C ATOM 591 NH1 ARG A 39 0.907 14.830 -6.836 1.00 0.00 N ATOM 592 NH2 ARG A 39 0.510 14.952 -9.116 1.00 0.00 N ATOM 0 H ARG A 39 0.614 18.466 -3.748 1.00 0.00 H new ATOM 0 HA ARG A 39 0.543 20.858 -5.456 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.536 18.800 -4.621 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.934 20.263 -5.499 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.770 18.726 -7.231 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.163 19.425 -7.246 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.743 17.511 -6.005 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.861 16.840 -5.789 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.471 17.184 -8.585 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.853 15.243 -5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.322 13.906 -6.961 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.153 15.458 -9.926 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.926 14.028 -9.234 1.00 0.00 H new ATOM 606 N GLN A 40 0.310 21.145 -2.405 1.00 0.00 N ATOM 607 CA GLN A 40 0.005 21.938 -1.218 1.00 0.00 C ATOM 608 C GLN A 40 -1.401 21.619 -0.692 1.00 0.00 C ATOM 609 O GLN A 40 -2.176 22.516 -0.366 1.00 0.00 O ATOM 610 CB GLN A 40 0.245 23.440 -1.469 1.00 0.00 C ATOM 611 CG GLN A 40 1.729 23.796 -1.661 1.00 0.00 C ATOM 612 CD GLN A 40 2.371 23.161 -2.895 1.00 0.00 C ATOM 613 OE1 GLN A 40 3.323 22.395 -2.774 1.00 0.00 O ATOM 614 NE2 GLN A 40 1.855 23.473 -4.085 1.00 0.00 N ATOM 0 H GLN A 40 1.133 20.555 -2.282 1.00 0.00 H new ATOM 0 HA GLN A 40 0.697 21.658 -0.424 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.312 23.747 -2.354 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.152 24.010 -0.629 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.825 24.879 -1.732 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.283 23.484 -0.776 1.00 0.00 H new ATOM 0 HE21 GLN A 40 1.063 24.114 -4.146 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.252 23.071 -4.934 1.00 0.00 H new ATOM 623 N LEU A 41 -1.705 20.319 -0.603 1.00 0.00 N ATOM 624 CA LEU A 41 -2.916 19.747 -0.031 1.00 0.00 C ATOM 625 C LEU A 41 -2.497 18.670 0.977 1.00 0.00 C ATOM 626 O LEU A 41 -1.310 18.380 1.114 1.00 0.00 O ATOM 627 CB LEU A 41 -3.782 19.140 -1.147 1.00 0.00 C ATOM 628 CG LEU A 41 -4.235 20.136 -2.228 1.00 0.00 C ATOM 629 CD1 LEU A 41 -4.925 19.370 -3.363 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.202 21.188 -1.676 1.00 0.00 C ATOM 0 H LEU A 41 -1.070 19.600 -0.951 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.506 20.514 0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.222 18.337 -1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.666 18.688 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.348 20.655 -2.592 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.248 20.072 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.227 18.654 -3.796 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.792 18.839 -2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.494 21.869 -2.476 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.088 20.694 -1.278 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.712 21.751 -0.881 1.00 0.00 H new ATOM 642 N GLU A 42 -3.464 18.067 1.675 1.00 0.00 N ATOM 643 CA GLU A 42 -3.243 16.975 2.616 1.00 0.00 C ATOM 644 C GLU A 42 -4.253 15.860 2.346 1.00 0.00 C ATOM 645 O GLU A 42 -5.351 16.114 1.856 1.00 0.00 O ATOM 646 CB GLU A 42 -3.369 17.483 4.060 1.00 0.00 C ATOM 647 CG GLU A 42 -2.209 18.399 4.475 1.00 0.00 C ATOM 648 CD GLU A 42 -0.885 17.644 4.587 1.00 0.00 C ATOM 649 OE1 GLU A 42 -0.734 16.919 5.594 1.00 0.00 O ATOM 650 OE2 GLU A 42 -0.048 17.805 3.674 1.00 0.00 O ATOM 0 H GLU A 42 -4.445 18.335 1.596 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.236 16.581 2.483 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.309 18.024 4.169 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.412 16.630 4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.106 19.203 3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.441 18.864 5.433 1.00 0.00 H new ATOM 657 N LEU A 43 -3.868 14.621 2.666 1.00 0.00 N ATOM 658 CA LEU A 43 -4.682 13.436 2.445 1.00 0.00 C ATOM 659 C LEU A 43 -5.840 13.393 3.444 1.00 0.00 C ATOM 660 O LEU A 43 -5.635 13.603 4.638 1.00 0.00 O ATOM 661 CB LEU A 43 -3.792 12.193 2.599 1.00 0.00 C ATOM 662 CG LEU A 43 -4.480 10.859 2.266 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.745 10.738 0.762 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.573 9.703 2.703 1.00 0.00 C ATOM 0 H LEU A 43 -2.965 14.417 3.093 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.106 13.461 1.441 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.920 12.306 1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.427 12.150 3.625 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.433 10.821 2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.232 9.785 0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.391 11.554 0.440 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.800 10.788 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.055 8.754 2.470 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.622 9.767 2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.396 9.765 3.777 1.00 0.00 H new ATOM 676 N ASN A 44 -7.048 13.102 2.951 1.00 0.00 N ATOM 677 CA ASN A 44 -8.205 12.800 3.780 1.00 0.00 C ATOM 678 C ASN A 44 -8.202 11.290 4.012 1.00 0.00 C ATOM 679 O ASN A 44 -8.318 10.527 3.061 1.00 0.00 O ATOM 680 CB ASN A 44 -9.487 13.243 3.065 1.00 0.00 C ATOM 681 CG ASN A 44 -10.723 12.694 3.763 1.00 0.00 C ATOM 682 OD1 ASN A 44 -11.107 11.553 3.527 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.353 13.487 4.625 1.00 0.00 N ATOM 0 H ASN A 44 -7.246 13.071 1.951 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.163 13.330 4.732 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.534 14.332 3.038 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.467 12.899 2.031 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.183 13.152 5.114 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -11.006 14.431 4.797 1.00 0.00 H new ATOM 690 N GLU A 45 -8.073 10.849 5.265 1.00 0.00 N ATOM 691 CA GLU A 45 -7.885 9.441 5.603 1.00 0.00 C ATOM 692 C GLU A 45 -9.120 8.578 5.310 1.00 0.00 C ATOM 693 O GLU A 45 -8.998 7.355 5.262 1.00 0.00 O ATOM 694 CB GLU A 45 -7.468 9.313 7.077 1.00 0.00 C ATOM 695 CG GLU A 45 -5.983 9.636 7.305 1.00 0.00 C ATOM 696 CD GLU A 45 -5.592 11.043 6.858 1.00 0.00 C ATOM 697 OE1 GLU A 45 -6.217 11.998 7.370 1.00 0.00 O ATOM 698 OE2 GLU A 45 -4.678 11.136 6.010 1.00 0.00 O ATOM 0 H GLU A 45 -8.097 11.465 6.078 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.092 9.059 4.960 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.078 9.983 7.682 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.672 8.299 7.421 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.753 9.522 8.364 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.374 8.910 6.767 1.00 0.00 H new ATOM 705 N ARG A 46 -10.299 9.185 5.119 1.00 0.00 N ATOM 706 CA ARG A 46 -11.548 8.456 4.957 1.00 0.00 C ATOM 707 C ARG A 46 -11.673 7.922 3.529 1.00 0.00 C ATOM 708 O ARG A 46 -11.805 6.715 3.338 1.00 0.00 O ATOM 709 CB ARG A 46 -12.741 9.352 5.321 1.00 0.00 C ATOM 710 CG ARG A 46 -12.630 9.898 6.751 1.00 0.00 C ATOM 711 CD ARG A 46 -13.855 10.749 7.092 1.00 0.00 C ATOM 712 NE ARG A 46 -13.730 11.333 8.432 1.00 0.00 N ATOM 713 CZ ARG A 46 -14.638 12.145 8.999 1.00 0.00 C ATOM 714 NH1 ARG A 46 -15.763 12.477 8.349 1.00 0.00 N ATOM 715 NH2 ARG A 46 -14.417 12.628 10.229 1.00 0.00 N ATOM 0 H ARG A 46 -10.406 10.198 5.074 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.548 7.603 5.636 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.799 10.183 4.618 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.666 8.784 5.220 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -12.545 9.072 7.457 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -11.724 10.496 6.850 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -13.968 11.543 6.354 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -14.755 10.136 7.041 1.00 0.00 H new ATOM 0 HE ARG A 46 -12.895 11.107 8.972 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -15.938 12.112 7.413 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -16.444 13.094 8.791 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -13.564 12.379 10.729 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -15.102 13.245 10.665 1.00 0.00 H new ATOM 729 N THR A 47 -11.635 8.821 2.536 1.00 0.00 N ATOM 730 CA THR A 47 -11.792 8.480 1.122 1.00 0.00 C ATOM 731 C THR A 47 -10.454 8.472 0.369 1.00 0.00 C ATOM 732 O THR A 47 -10.412 8.018 -0.774 1.00 0.00 O ATOM 733 CB THR A 47 -12.834 9.403 0.463 1.00 0.00 C ATOM 734 OG1 THR A 47 -13.044 9.017 -0.880 1.00 0.00 O ATOM 735 CG2 THR A 47 -12.454 10.886 0.501 1.00 0.00 C ATOM 0 H THR A 47 -11.492 9.818 2.698 1.00 0.00 H new ATOM 0 HA THR A 47 -12.165 7.458 1.062 1.00 0.00 H new ATOM 0 HB THR A 47 -13.747 9.290 1.048 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.226 8.610 -1.235 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.235 11.474 0.019 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.345 11.207 1.537 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.511 11.034 -0.026 1.00 0.00 H new ATOM 743 N CYS A 48 -9.373 8.967 0.988 1.00 0.00 N ATOM 744 CA CYS A 48 -8.041 9.041 0.398 1.00 0.00 C ATOM 745 C CYS A 48 -8.039 9.845 -0.897 1.00 0.00 C ATOM 746 O CYS A 48 -7.591 9.387 -1.946 1.00 0.00 O ATOM 747 CB CYS A 48 -7.391 7.659 0.336 1.00 0.00 C ATOM 748 SG CYS A 48 -6.881 7.110 1.987 1.00 0.00 S ATOM 0 H CYS A 48 -9.408 9.335 1.938 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.386 9.617 1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.092 6.941 -0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.525 7.689 -0.325 1.00 0.00 H new ATOM 753 N ARG A 49 -8.529 11.082 -0.771 1.00 0.00 N ATOM 754 CA ARG A 49 -8.475 12.136 -1.771 1.00 0.00 C ATOM 755 C ARG A 49 -7.752 13.323 -1.130 1.00 0.00 C ATOM 756 O ARG A 49 -7.681 13.414 0.097 1.00 0.00 O ATOM 757 CB ARG A 49 -9.898 12.510 -2.211 1.00 0.00 C ATOM 758 CG ARG A 49 -10.608 11.306 -2.845 1.00 0.00 C ATOM 759 CD ARG A 49 -12.064 11.613 -3.211 1.00 0.00 C ATOM 760 NE ARG A 49 -12.824 10.370 -3.410 1.00 0.00 N ATOM 761 CZ ARG A 49 -12.775 9.579 -4.494 1.00 0.00 C ATOM 762 NH1 ARG A 49 -12.057 9.923 -5.571 1.00 0.00 N ATOM 763 NH2 ARG A 49 -13.455 8.426 -4.490 1.00 0.00 N ATOM 0 H ARG A 49 -8.999 11.385 0.082 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.940 11.815 -2.665 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.468 12.863 -1.352 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.858 13.332 -2.926 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.068 10.999 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.580 10.465 -2.152 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.526 12.205 -2.420 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.097 12.214 -4.120 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.446 10.082 -2.655 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.535 10.799 -5.577 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.032 9.309 -6.385 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -14.001 8.159 -3.671 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -13.427 7.815 -5.306 1.00 0.00 H new ATOM 777 N CYS A 50 -7.211 14.229 -1.950 1.00 0.00 N ATOM 778 CA CYS A 50 -6.453 15.373 -1.461 1.00 0.00 C ATOM 779 C CYS A 50 -7.405 16.543 -1.214 1.00 0.00 C ATOM 780 O CYS A 50 -8.261 16.831 -2.050 1.00 0.00 O ATOM 781 CB CYS A 50 -5.366 15.757 -2.468 1.00 0.00 C ATOM 782 SG CYS A 50 -4.122 14.486 -2.819 1.00 0.00 S ATOM 0 H CYS A 50 -7.288 14.186 -2.966 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.964 15.112 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.849 16.033 -3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.854 16.646 -2.099 1.00 0.00 H new ATOM 787 N ASP A 51 -7.256 17.201 -0.059 1.00 0.00 N ATOM 788 CA ASP A 51 -8.117 18.280 0.406 1.00 0.00 C ATOM 789 C ASP A 51 -7.260 19.363 1.063 1.00 0.00 C ATOM 790 O ASP A 51 -6.156 19.085 1.525 1.00 0.00 O ATOM 791 CB ASP A 51 -9.140 17.703 1.392 1.00 0.00 C ATOM 792 CG ASP A 51 -10.178 18.736 1.817 1.00 0.00 C ATOM 793 OD1 ASP A 51 -11.095 18.981 1.004 1.00 0.00 O ATOM 794 OD2 ASP A 51 -10.040 19.268 2.940 1.00 0.00 O ATOM 0 H ASP A 51 -6.505 16.985 0.596 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.653 18.733 -0.428 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.644 16.852 0.934 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -8.620 17.329 2.274 1.00 0.00 H new ATOM 799 N LYS A 52 -7.761 20.604 1.101 1.00 0.00 N ATOM 800 CA LYS A 52 -7.024 21.728 1.659 1.00 0.00 C ATOM 801 C LYS A 52 -6.825 21.534 3.168 1.00 0.00 C ATOM 802 O LYS A 52 -7.736 21.055 3.842 1.00 0.00 O ATOM 803 CB LYS A 52 -7.755 23.047 1.382 1.00 0.00 C ATOM 804 CG LYS A 52 -7.850 23.345 -0.120 1.00 0.00 C ATOM 805 CD LYS A 52 -8.631 24.634 -0.414 1.00 0.00 C ATOM 806 CE LYS A 52 -8.032 25.895 0.224 1.00 0.00 C ATOM 807 NZ LYS A 52 -6.623 26.094 -0.152 1.00 0.00 N ATOM 0 H LYS A 52 -8.685 20.849 0.746 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.047 21.772 1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -8.758 23.002 1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.233 23.863 1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.846 23.430 -0.535 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.333 22.508 -0.624 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.681 24.776 -1.494 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.655 24.513 -0.060 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.614 26.765 -0.080 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.110 25.823 1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.286 27.000 0.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.048 25.318 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.538 26.105 -1.189 1.00 0.00 H new ATOM 821 N PRO A 53 -5.652 21.899 3.711 1.00 0.00 N ATOM 822 CA PRO A 53 -5.340 21.745 5.124 1.00 0.00 C ATOM 823 C PRO A 53 -6.181 22.693 5.983 1.00 0.00 C ATOM 824 O PRO A 53 -6.579 22.327 7.087 1.00 0.00 O ATOM 825 CB PRO A 53 -3.844 22.045 5.246 1.00 0.00 C ATOM 826 CG PRO A 53 -3.574 22.998 4.083 1.00 0.00 C ATOM 827 CD PRO A 53 -4.533 22.501 3.003 1.00 0.00 C ATOM 0 HA PRO A 53 -5.573 20.743 5.483 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.604 22.504 6.205 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.245 21.138 5.168 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.775 24.034 4.355 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.536 22.950 3.754 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.868 23.322 2.370 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.046 21.775 2.352 1.00 0.00 H new