USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 12 CYS SG : rot 123:sc= 2.39 USER MOD Set 1.2: A 15 CYS SG : rot -39:sc= 2.43 USER MOD Set 1.3: A 17 LYS NZ :NH3+ 139:sc= 1.32 (180deg=-0.227) USER MOD Set 1.4: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 1.5: A 28 HIS : no HE2:sc= 0.297 K(o=6.7,f=1.8) USER MOD Set 1.6: A 33 HIS : no HD1:sc= 0.291 K(o=6.7,f=-0.12) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 1.2 K(o=1.2,f=-0.00014) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 1.25 (180deg=1.19) USER MOD Single : A 32 MET CE :methyl 171:sc= 0 (180deg=-0.0396) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.769 -4.256 -1.235 1.00 0.00 N ATOM 127 CA HIS A 11 0.405 -4.646 -0.435 1.00 0.00 C ATOM 128 C HIS A 11 1.713 -3.938 -0.831 1.00 0.00 C ATOM 129 O HIS A 11 1.907 -3.539 -1.982 1.00 0.00 O ATOM 130 CB HIS A 11 0.559 -6.176 -0.451 1.00 0.00 C ATOM 131 CG HIS A 11 0.879 -6.757 -1.808 1.00 0.00 C ATOM 132 ND1 HIS A 11 -0.029 -7.208 -2.742 1.00 0.00 N ATOM 133 CD2 HIS A 11 2.127 -6.951 -2.337 1.00 0.00 C ATOM 134 CE1 HIS A 11 0.652 -7.656 -3.810 1.00 0.00 C ATOM 135 NE2 HIS A 11 1.977 -7.522 -3.609 1.00 0.00 N ATOM 0 HA HIS A 11 0.213 -4.307 0.583 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.348 -6.457 0.246 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.364 -6.626 -0.085 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.064 -6.707 -1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.201 -8.065 -4.702 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.723 -7.784 -4.254 1.00 0.00 H new ATOM 143 N CYS A 12 2.621 -3.813 0.141 1.00 0.00 N ATOM 144 CA CYS A 12 3.941 -3.206 0.005 1.00 0.00 C ATOM 145 C CYS A 12 4.883 -4.040 -0.883 1.00 0.00 C ATOM 146 O CYS A 12 4.985 -5.264 -0.748 1.00 0.00 O ATOM 147 CB CYS A 12 4.498 -2.980 1.417 1.00 0.00 C ATOM 148 SG CYS A 12 6.105 -2.147 1.320 1.00 0.00 S ATOM 0 H CYS A 12 2.444 -4.149 1.088 1.00 0.00 H new ATOM 0 HA CYS A 12 3.858 -2.249 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.801 -2.378 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.604 -3.934 1.933 1.00 0.00 H new ATOM 0 HG CYS A 12 6.059 -1.036 1.993 1.00 0.00 H new ATOM 153 N ARG A 13 5.607 -3.352 -1.770 1.00 0.00 N ATOM 154 CA ARG A 13 6.631 -3.925 -2.660 1.00 0.00 C ATOM 155 C ARG A 13 7.955 -4.210 -1.933 1.00 0.00 C ATOM 156 O ARG A 13 8.757 -5.010 -2.417 1.00 0.00 O ATOM 157 CB ARG A 13 6.806 -2.961 -3.849 1.00 0.00 C ATOM 158 CG ARG A 13 7.704 -3.506 -4.972 1.00 0.00 C ATOM 159 CD ARG A 13 7.709 -2.554 -6.175 1.00 0.00 C ATOM 160 NE ARG A 13 8.555 -3.076 -7.266 1.00 0.00 N ATOM 161 CZ ARG A 13 8.714 -2.545 -8.466 1.00 0.00 C ATOM 162 NH1 ARG A 13 8.115 -1.444 -8.823 1.00 0.00 N ATOM 163 NH2 ARG A 13 9.488 -3.118 -9.344 1.00 0.00 N ATOM 0 H ARG A 13 5.496 -2.346 -1.896 1.00 0.00 H new ATOM 0 HA ARG A 13 6.302 -4.900 -3.019 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.825 -2.730 -4.263 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.227 -2.024 -3.484 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.721 -3.635 -4.601 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.350 -4.489 -5.282 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.690 -2.415 -6.536 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.074 -1.575 -5.865 1.00 0.00 H new ATOM 0 HE ARG A 13 9.070 -3.935 -7.074 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.499 -0.963 -8.167 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.262 -1.064 -9.758 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.976 -3.982 -9.107 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.606 -2.703 -10.268 1.00 0.00 H new ATOM 177 N PHE A 14 8.179 -3.583 -0.775 1.00 0.00 N ATOM 178 CA PHE A 14 9.473 -3.563 -0.080 1.00 0.00 C ATOM 179 C PHE A 14 9.493 -4.364 1.236 1.00 0.00 C ATOM 180 O PHE A 14 10.545 -4.901 1.594 1.00 0.00 O ATOM 181 CB PHE A 14 9.874 -2.098 0.156 1.00 0.00 C ATOM 182 CG PHE A 14 9.785 -1.207 -1.072 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.842 -1.175 -2.000 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.629 -0.435 -1.306 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.744 -0.378 -3.156 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.531 0.360 -2.460 1.00 0.00 C ATOM 187 CZ PHE A 14 9.587 0.388 -3.388 1.00 0.00 C ATOM 0 H PHE A 14 7.452 -3.064 -0.283 1.00 0.00 H new ATOM 0 HA PHE A 14 10.199 -4.065 -0.719 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.236 -1.683 0.936 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.896 -2.072 0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.731 -1.763 -1.825 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.816 -0.455 -0.596 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.558 -0.354 -3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.644 0.950 -2.635 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.510 0.996 -4.277 1.00 0.00 H new ATOM 197 N CYS A 15 8.353 -4.471 1.939 1.00 0.00 N ATOM 198 CA CYS A 15 8.221 -5.213 3.206 1.00 0.00 C ATOM 199 C CYS A 15 6.943 -6.085 3.328 1.00 0.00 C ATOM 200 O CYS A 15 6.676 -6.657 4.391 1.00 0.00 O ATOM 201 CB CYS A 15 8.446 -4.250 4.383 1.00 0.00 C ATOM 202 SG CYS A 15 7.061 -3.105 4.611 1.00 0.00 S ATOM 0 H CYS A 15 7.481 -4.036 1.638 1.00 0.00 H new ATOM 0 HA CYS A 15 9.005 -5.970 3.226 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.593 -4.825 5.297 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.360 -3.681 4.214 1.00 0.00 H new ATOM 0 HG CYS A 15 6.613 -2.729 3.450 1.00 0.00 H new ATOM 207 N LYS A 16 6.183 -6.235 2.231 1.00 0.00 N ATOM 208 CA LYS A 16 5.050 -7.174 2.045 1.00 0.00 C ATOM 209 C LYS A 16 3.862 -7.042 3.018 1.00 0.00 C ATOM 210 O LYS A 16 3.000 -7.924 3.055 1.00 0.00 O ATOM 211 CB LYS A 16 5.577 -8.619 1.907 1.00 0.00 C ATOM 212 CG LYS A 16 6.601 -8.765 0.765 1.00 0.00 C ATOM 213 CD LYS A 16 7.031 -10.220 0.523 1.00 0.00 C ATOM 214 CE LYS A 16 7.792 -10.808 1.721 1.00 0.00 C ATOM 215 NZ LYS A 16 8.256 -12.193 1.446 1.00 0.00 N ATOM 0 H LYS A 16 6.348 -5.673 1.396 1.00 0.00 H new ATOM 0 HA LYS A 16 4.581 -6.870 1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.038 -8.926 2.846 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.739 -9.293 1.728 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.173 -8.362 -0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.482 -8.166 0.996 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.150 -10.829 0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.662 -10.268 -0.365 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.649 -10.176 1.955 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.146 -10.807 2.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.766 -12.559 2.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.436 -12.801 1.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.892 -12.189 0.623 1.00 0.00 H new ATOM 229 N LYS A 17 3.763 -5.938 3.770 1.00 0.00 N ATOM 230 CA LYS A 17 2.586 -5.584 4.593 1.00 0.00 C ATOM 231 C LYS A 17 1.366 -5.273 3.721 1.00 0.00 C ATOM 232 O LYS A 17 1.519 -4.894 2.559 1.00 0.00 O ATOM 233 CB LYS A 17 2.906 -4.393 5.503 1.00 0.00 C ATOM 234 CG LYS A 17 4.011 -4.715 6.519 1.00 0.00 C ATOM 235 CD LYS A 17 4.452 -3.455 7.276 1.00 0.00 C ATOM 236 CE LYS A 17 5.649 -3.708 8.207 1.00 0.00 C ATOM 237 NZ LYS A 17 6.839 -4.211 7.467 1.00 0.00 N ATOM 0 H LYS A 17 4.512 -5.248 3.828 1.00 0.00 H new ATOM 0 HA LYS A 17 2.344 -6.447 5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.214 -3.544 4.892 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.003 -4.092 6.035 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.651 -5.461 7.228 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.867 -5.151 6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.714 -2.678 6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.615 -3.077 7.863 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.908 -2.783 8.723 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.366 -4.431 8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.697 -3.753 7.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.915 -5.241 7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.737 -3.991 6.456 1.00 0.00 H new ATOM 251 N LYS A 18 0.162 -5.417 4.282 1.00 0.00 N ATOM 252 CA LYS A 18 -1.124 -5.361 3.561 1.00 0.00 C ATOM 253 C LYS A 18 -2.073 -4.308 4.151 1.00 0.00 C ATOM 254 O LYS A 18 -2.150 -4.155 5.372 1.00 0.00 O ATOM 255 CB LYS A 18 -1.725 -6.774 3.579 1.00 0.00 C ATOM 256 CG LYS A 18 -2.873 -6.958 2.571 1.00 0.00 C ATOM 257 CD LYS A 18 -3.563 -8.328 2.689 1.00 0.00 C ATOM 258 CE LYS A 18 -2.645 -9.550 2.504 1.00 0.00 C ATOM 259 NZ LYS A 18 -2.138 -9.682 1.111 1.00 0.00 N ATOM 0 H LYS A 18 0.046 -5.581 5.282 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.963 -5.044 2.531 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.940 -7.498 3.362 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.092 -6.993 4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.612 -6.171 2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.484 -6.839 1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.035 -8.395 3.669 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.360 -8.379 1.948 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.800 -9.471 3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.191 -10.454 2.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.526 -10.520 1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.941 -9.785 0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.593 -8.833 0.858 1.00 0.00 H new ATOM 273 N TYR A 19 -2.801 -3.606 3.281 1.00 0.00 N ATOM 274 CA TYR A 19 -3.656 -2.458 3.607 1.00 0.00 C ATOM 275 C TYR A 19 -4.980 -2.506 2.833 1.00 0.00 C ATOM 276 O TYR A 19 -5.009 -2.890 1.662 1.00 0.00 O ATOM 277 CB TYR A 19 -2.905 -1.153 3.286 1.00 0.00 C ATOM 278 CG TYR A 19 -1.588 -0.993 4.023 1.00 0.00 C ATOM 279 CD1 TYR A 19 -0.408 -1.545 3.483 1.00 0.00 C ATOM 280 CD2 TYR A 19 -1.551 -0.345 5.274 1.00 0.00 C ATOM 281 CE1 TYR A 19 0.800 -1.478 4.202 1.00 0.00 C ATOM 282 CE2 TYR A 19 -0.344 -0.275 5.996 1.00 0.00 C ATOM 283 CZ TYR A 19 0.830 -0.859 5.470 1.00 0.00 C ATOM 284 OH TYR A 19 1.984 -0.852 6.191 1.00 0.00 O ATOM 0 H TYR A 19 -2.813 -3.830 2.286 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.892 -2.497 4.670 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.715 -1.111 2.213 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.549 -0.308 3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.431 -2.021 2.514 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.449 0.098 5.679 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.702 -1.899 3.784 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.316 0.226 6.953 1.00 0.00 H new ATOM 0 HH TYR A 19 1.836 -0.385 7.040 1.00 0.00 H new ATOM 294 N SER A 20 -6.073 -2.061 3.457 1.00 0.00 N ATOM 295 CA SER A 20 -7.414 -1.986 2.839 1.00 0.00 C ATOM 296 C SER A 20 -7.651 -0.711 2.011 1.00 0.00 C ATOM 297 O SER A 20 -8.747 -0.503 1.485 1.00 0.00 O ATOM 298 CB SER A 20 -8.501 -2.150 3.910 1.00 0.00 C ATOM 299 OG SER A 20 -8.326 -3.370 4.618 1.00 0.00 O ATOM 0 H SER A 20 -6.059 -1.735 4.423 1.00 0.00 H new ATOM 0 HA SER A 20 -7.469 -2.811 2.129 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.464 -1.311 4.605 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.485 -2.133 3.442 1.00 0.00 H new ATOM 0 HG SER A 20 -9.027 -3.457 5.298 1.00 0.00 H new ATOM 305 N ASP A 21 -6.639 0.152 1.888 1.00 0.00 N ATOM 306 CA ASP A 21 -6.671 1.416 1.144 1.00 0.00 C ATOM 307 C ASP A 21 -5.301 1.726 0.510 1.00 0.00 C ATOM 308 O ASP A 21 -4.254 1.568 1.143 1.00 0.00 O ATOM 309 CB ASP A 21 -7.108 2.539 2.095 1.00 0.00 C ATOM 310 CG ASP A 21 -6.889 3.918 1.470 1.00 0.00 C ATOM 311 OD1 ASP A 21 -7.570 4.252 0.472 1.00 0.00 O ATOM 312 OD2 ASP A 21 -5.981 4.634 1.946 1.00 0.00 O ATOM 0 H ASP A 21 -5.733 -0.019 2.324 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.387 1.335 0.326 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.161 2.415 2.347 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.547 2.467 3.027 1.00 0.00 H new ATOM 317 N VAL A 22 -5.309 2.206 -0.740 1.00 0.00 N ATOM 318 CA VAL A 22 -4.086 2.504 -1.507 1.00 0.00 C ATOM 319 C VAL A 22 -3.343 3.734 -0.993 1.00 0.00 C ATOM 320 O VAL A 22 -2.114 3.766 -1.036 1.00 0.00 O ATOM 321 CB VAL A 22 -4.403 2.641 -3.009 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.137 3.934 -3.391 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.146 2.497 -3.871 1.00 0.00 C ATOM 0 H VAL A 22 -6.168 2.401 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.415 1.657 -1.363 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.088 1.818 -3.212 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.319 3.945 -4.466 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.089 3.982 -2.862 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.526 4.794 -3.117 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.412 2.600 -4.923 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.429 3.272 -3.601 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.701 1.516 -3.704 1.00 0.00 H new ATOM 333 N LYS A 23 -4.049 4.745 -0.474 1.00 0.00 N ATOM 334 CA LYS A 23 -3.418 6.001 -0.049 1.00 0.00 C ATOM 335 C LYS A 23 -2.635 5.817 1.255 1.00 0.00 C ATOM 336 O LYS A 23 -1.529 6.337 1.389 1.00 0.00 O ATOM 337 CB LYS A 23 -4.458 7.131 0.054 1.00 0.00 C ATOM 338 CG LYS A 23 -5.130 7.432 -1.295 1.00 0.00 C ATOM 339 CD LYS A 23 -6.157 8.565 -1.152 1.00 0.00 C ATOM 340 CE LYS A 23 -6.908 8.852 -2.462 1.00 0.00 C ATOM 341 NZ LYS A 23 -6.038 9.474 -3.497 1.00 0.00 N ATOM 0 H LYS A 23 -5.060 4.718 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.697 6.294 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.220 6.855 0.783 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.974 8.034 0.425 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.374 7.711 -2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.622 6.534 -1.670 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.876 8.303 -0.376 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.649 9.471 -0.823 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.320 7.921 -2.851 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.750 9.512 -2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.593 9.646 -4.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.664 10.376 -3.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.248 8.834 -3.716 1.00 0.00 H new ATOM 355 N ASN A 24 -3.154 4.994 2.171 1.00 0.00 N ATOM 356 CA ASN A 24 -2.445 4.541 3.373 1.00 0.00 C ATOM 357 C ASN A 24 -1.197 3.708 3.024 1.00 0.00 C ATOM 358 O ASN A 24 -0.146 3.907 3.632 1.00 0.00 O ATOM 359 CB ASN A 24 -3.414 3.752 4.274 1.00 0.00 C ATOM 360 CG ASN A 24 -4.277 4.664 5.133 1.00 0.00 C ATOM 361 OD1 ASN A 24 -3.991 4.906 6.298 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.343 5.214 4.600 1.00 0.00 N ATOM 0 H ASN A 24 -4.098 4.616 2.097 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.089 5.417 3.916 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.056 3.127 3.653 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.844 3.083 4.918 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.927 5.839 5.156 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.587 5.017 3.630 1.00 0.00 H new ATOM 369 N LEU A 25 -1.271 2.838 2.007 1.00 0.00 N ATOM 370 CA LEU A 25 -0.106 2.111 1.488 1.00 0.00 C ATOM 371 C LEU A 25 0.942 3.065 0.882 1.00 0.00 C ATOM 372 O LEU A 25 2.126 2.945 1.191 1.00 0.00 O ATOM 373 CB LEU A 25 -0.583 1.046 0.480 1.00 0.00 C ATOM 374 CG LEU A 25 0.548 0.372 -0.321 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.544 -0.380 0.560 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.053 -0.619 -1.310 1.00 0.00 C ATOM 0 H LEU A 25 -2.141 2.619 1.522 1.00 0.00 H new ATOM 0 HA LEU A 25 0.397 1.607 2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.138 0.277 1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.279 1.511 -0.219 1.00 0.00 H new ATOM 0 HG LEU A 25 1.088 1.172 -0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.314 -0.831 -0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.006 0.315 1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.023 -1.161 1.114 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.746 -1.097 -1.877 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.617 -1.378 -0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.719 -0.092 -1.994 1.00 0.00 H new ATOM 388 N ILE A 26 0.531 4.041 0.068 1.00 0.00 N ATOM 389 CA ILE A 26 1.445 5.040 -0.514 1.00 0.00 C ATOM 390 C ILE A 26 2.118 5.871 0.588 1.00 0.00 C ATOM 391 O ILE A 26 3.333 6.066 0.544 1.00 0.00 O ATOM 392 CB ILE A 26 0.702 5.904 -1.563 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.402 5.045 -2.816 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.523 7.144 -1.968 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.622 5.669 -3.771 1.00 0.00 C ATOM 0 H ILE A 26 -0.443 4.165 -0.209 1.00 0.00 H new ATOM 0 HA ILE A 26 2.249 4.528 -1.043 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.228 6.254 -1.115 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.332 4.875 -3.358 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.037 4.069 -2.496 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.967 7.724 -2.705 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.710 7.760 -1.088 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.473 6.827 -2.397 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.777 5.006 -4.622 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.567 5.814 -3.247 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.252 6.632 -4.123 1.00 0.00 H new ATOM 407 N LYS A 27 1.379 6.288 1.626 1.00 0.00 N ATOM 408 CA LYS A 27 1.951 6.983 2.790 1.00 0.00 C ATOM 409 C LYS A 27 2.933 6.093 3.566 1.00 0.00 C ATOM 410 O LYS A 27 4.019 6.558 3.898 1.00 0.00 O ATOM 411 CB LYS A 27 0.817 7.514 3.684 1.00 0.00 C ATOM 412 CG LYS A 27 1.373 8.340 4.853 1.00 0.00 C ATOM 413 CD LYS A 27 0.265 8.902 5.753 1.00 0.00 C ATOM 414 CE LYS A 27 0.839 9.777 6.879 1.00 0.00 C ATOM 415 NZ LYS A 27 1.666 9.005 7.846 1.00 0.00 N ATOM 0 H LYS A 27 0.369 6.154 1.683 1.00 0.00 H new ATOM 0 HA LYS A 27 2.535 7.832 2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.140 8.128 3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.233 6.679 4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.040 7.717 5.449 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.971 9.163 4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.429 9.490 5.152 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.305 8.080 6.185 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.445 10.571 6.443 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.019 10.258 7.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.928 9.617 8.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.121 8.192 8.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.528 8.666 7.373 1.00 0.00 H new ATOM 429 N HIS A 28 2.617 4.812 3.790 1.00 0.00 N ATOM 430 CA HIS A 28 3.556 3.840 4.370 1.00 0.00 C ATOM 431 C HIS A 28 4.855 3.751 3.548 1.00 0.00 C ATOM 432 O HIS A 28 5.950 3.814 4.111 1.00 0.00 O ATOM 433 CB HIS A 28 2.888 2.457 4.486 1.00 0.00 C ATOM 434 CG HIS A 28 3.888 1.335 4.632 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.613 1.043 5.761 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.364 0.531 3.630 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.497 0.083 5.461 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.405 -0.266 4.154 1.00 0.00 N ATOM 0 H HIS A 28 1.701 4.418 3.574 1.00 0.00 H new ATOM 0 HA HIS A 28 3.824 4.185 5.369 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.217 2.454 5.345 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.275 2.279 3.602 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.498 1.483 6.674 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.004 0.510 2.612 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.190 -0.354 6.165 1.00 0.00 H new ATOM 446 N ILE A 29 4.742 3.654 2.220 1.00 0.00 N ATOM 447 CA ILE A 29 5.891 3.614 1.308 1.00 0.00 C ATOM 448 C ILE A 29 6.730 4.892 1.452 1.00 0.00 C ATOM 449 O ILE A 29 7.937 4.795 1.661 1.00 0.00 O ATOM 450 CB ILE A 29 5.419 3.329 -0.140 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.910 1.873 -0.274 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.547 3.573 -1.152 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.109 1.608 -1.557 1.00 0.00 C ATOM 0 H ILE A 29 3.842 3.600 1.742 1.00 0.00 H new ATOM 0 HA ILE A 29 6.552 2.789 1.576 1.00 0.00 H new ATOM 0 HB ILE A 29 4.601 4.016 -0.357 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.764 1.196 -0.244 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.286 1.636 0.588 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.184 3.364 -2.158 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.872 4.612 -1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.387 2.916 -0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.788 0.567 -1.577 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.234 2.258 -1.581 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.736 1.811 -2.426 1.00 0.00 H new ATOM 465 N ARG A 30 6.114 6.079 1.438 1.00 0.00 N ATOM 466 CA ARG A 30 6.790 7.383 1.618 1.00 0.00 C ATOM 467 C ARG A 30 7.433 7.552 3.002 1.00 0.00 C ATOM 468 O ARG A 30 8.478 8.189 3.107 1.00 0.00 O ATOM 469 CB ARG A 30 5.755 8.502 1.401 1.00 0.00 C ATOM 470 CG ARG A 30 5.150 8.562 -0.015 1.00 0.00 C ATOM 471 CD ARG A 30 5.784 9.642 -0.893 1.00 0.00 C ATOM 472 NE ARG A 30 7.194 9.353 -1.226 1.00 0.00 N ATOM 473 CZ ARG A 30 7.658 8.710 -2.283 1.00 0.00 C ATOM 474 NH1 ARG A 30 6.893 8.159 -3.181 1.00 0.00 N ATOM 475 NH2 ARG A 30 8.938 8.612 -2.447 1.00 0.00 N ATOM 0 H ARG A 30 5.108 6.169 1.298 1.00 0.00 H new ATOM 0 HA ARG A 30 7.600 7.434 0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.946 8.373 2.120 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.226 9.460 1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.272 7.592 -0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.079 8.747 0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.210 9.738 -1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.726 10.602 -0.380 1.00 0.00 H new ATOM 0 HE ARG A 30 7.891 9.689 -0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.879 8.211 -3.088 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.308 7.675 -3.977 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.573 9.028 -1.765 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.312 8.119 -3.258 1.00 0.00 H new ATOM 489 N ASP A 31 6.843 6.980 4.051 1.00 0.00 N ATOM 490 CA ASP A 31 7.339 7.088 5.429 1.00 0.00 C ATOM 491 C ASP A 31 8.490 6.112 5.738 1.00 0.00 C ATOM 492 O ASP A 31 9.396 6.469 6.496 1.00 0.00 O ATOM 493 CB ASP A 31 6.184 6.878 6.427 1.00 0.00 C ATOM 494 CG ASP A 31 5.209 8.067 6.549 1.00 0.00 C ATOM 495 OD1 ASP A 31 5.557 9.215 6.183 1.00 0.00 O ATOM 496 OD2 ASP A 31 4.096 7.866 7.093 1.00 0.00 O ATOM 0 H ASP A 31 5.995 6.420 3.970 1.00 0.00 H new ATOM 0 HA ASP A 31 7.745 8.094 5.536 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.621 5.994 6.128 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.606 6.670 7.410 1.00 0.00 H new ATOM 501 N MET A 32 8.471 4.895 5.173 1.00 0.00 N ATOM 502 CA MET A 32 9.403 3.813 5.542 1.00 0.00 C ATOM 503 C MET A 32 10.421 3.421 4.455 1.00 0.00 C ATOM 504 O MET A 32 11.443 2.814 4.785 1.00 0.00 O ATOM 505 CB MET A 32 8.614 2.579 6.016 1.00 0.00 C ATOM 506 CG MET A 32 7.720 2.902 7.223 1.00 0.00 C ATOM 507 SD MET A 32 7.120 1.476 8.174 1.00 0.00 S ATOM 508 CE MET A 32 8.646 0.963 9.013 1.00 0.00 C ATOM 0 H MET A 32 7.807 4.631 4.445 1.00 0.00 H new ATOM 0 HA MET A 32 10.008 4.217 6.354 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.999 2.205 5.198 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.310 1.783 6.282 1.00 0.00 H new ATOM 0 HG2 MET A 32 8.275 3.555 7.897 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.857 3.467 6.870 1.00 0.00 H new ATOM 0 HE1 MET A 32 8.414 0.200 9.756 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.344 0.556 8.282 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.098 1.824 9.505 1.00 0.00 H new ATOM 518 N HIS A 33 10.174 3.747 3.179 1.00 0.00 N ATOM 519 CA HIS A 33 10.994 3.295 2.038 1.00 0.00 C ATOM 520 C HIS A 33 11.410 4.442 1.088 1.00 0.00 C ATOM 521 O HIS A 33 12.529 4.439 0.572 1.00 0.00 O ATOM 522 CB HIS A 33 10.223 2.197 1.280 1.00 0.00 C ATOM 523 CG HIS A 33 9.660 1.097 2.155 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.325 0.391 3.131 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.373 0.633 2.143 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.466 -0.468 3.702 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.244 -0.368 3.128 1.00 0.00 N ATOM 0 H HIS A 33 9.391 4.339 2.903 1.00 0.00 H new ATOM 0 HA HIS A 33 11.928 2.897 2.434 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.403 2.661 0.731 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.888 1.750 0.541 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.586 0.976 1.488 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.715 -1.144 4.507 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.407 -0.903 3.359 1.00 0.00 H new