USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=11 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 24 ASN : amide:sc= 0.868 K(o=1.9,f=-2.3) USER MOD Set 1.2: A 27 LYS NZ :NH3+ -177:sc= 1.01 (180deg=0) USER MOD Set 2.1: A 12 CYS SG : rot 122:sc= 2.43 USER MOD Set 2.2: A 15 CYS SG : rot -38:sc= 2.39 USER MOD Set 2.3: A 17 LYS NZ :NH3+ 174:sc= 1.27 (180deg=-0.222) USER MOD Set 2.4: A 19 TYR OH : rot 110:sc= 0 USER MOD Set 2.5: A 28 HIS : no HE2:sc= 0.383 K(o=6.8,f=1.6) USER MOD Set 2.6: A 33 HIS : no HD1:sc= 0.377 K(o=6.8,f=-0.52) USER MOD Single : A 11 HIS : no HE2:sc= 0.835 K(o=0.83,f=-2.7!) USER MOD Single : A 16 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00111) 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+ -179:sc= 1.27 (180deg=1.26) USER MOD Single : A 32 MET CE :methyl -173:sc= 0 (180deg=-0.0648) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.962 -4.159 -1.061 1.00 0.00 N ATOM 127 CA HIS A 11 0.247 -4.593 -0.341 1.00 0.00 C ATOM 128 C HIS A 11 1.518 -3.797 -0.687 1.00 0.00 C ATOM 129 O HIS A 11 1.668 -3.285 -1.800 1.00 0.00 O ATOM 130 CB HIS A 11 0.468 -6.105 -0.528 1.00 0.00 C ATOM 131 CG HIS A 11 0.929 -6.503 -1.908 1.00 0.00 C ATOM 132 ND1 HIS A 11 2.233 -6.528 -2.354 1.00 0.00 N ATOM 133 CD2 HIS A 11 0.141 -6.913 -2.949 1.00 0.00 C ATOM 134 CE1 HIS A 11 2.233 -6.932 -3.635 1.00 0.00 C ATOM 135 NE2 HIS A 11 0.975 -7.184 -4.045 1.00 0.00 N ATOM 0 HA HIS A 11 0.060 -4.379 0.711 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.205 -6.445 0.200 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.463 -6.626 -0.305 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.057 -6.282 -1.805 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.934 -7.011 -2.931 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.115 -7.039 -4.248 1.00 0.00 H new ATOM 143 N CYS A 12 2.456 -3.746 0.266 1.00 0.00 N ATOM 144 CA CYS A 12 3.812 -3.235 0.082 1.00 0.00 C ATOM 145 C CYS A 12 4.621 -4.141 -0.865 1.00 0.00 C ATOM 146 O CYS A 12 4.439 -5.364 -0.892 1.00 0.00 O ATOM 147 CB CYS A 12 4.454 -3.078 1.467 1.00 0.00 C ATOM 148 SG CYS A 12 6.087 -2.294 1.342 1.00 0.00 S ATOM 0 H CYS A 12 2.282 -4.071 1.217 1.00 0.00 H new ATOM 0 HA CYS A 12 3.794 -2.258 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.806 -2.478 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.551 -4.055 1.940 1.00 0.00 H new ATOM 0 HG CYS A 12 6.099 -1.202 2.048 1.00 0.00 H new ATOM 153 N ARG A 13 5.533 -3.536 -1.631 1.00 0.00 N ATOM 154 CA ARG A 13 6.502 -4.231 -2.503 1.00 0.00 C ATOM 155 C ARG A 13 7.880 -4.418 -1.854 1.00 0.00 C ATOM 156 O ARG A 13 8.673 -5.224 -2.338 1.00 0.00 O ATOM 157 CB ARG A 13 6.582 -3.523 -3.869 1.00 0.00 C ATOM 158 CG ARG A 13 7.220 -2.124 -3.802 1.00 0.00 C ATOM 159 CD ARG A 13 7.274 -1.421 -5.167 1.00 0.00 C ATOM 160 NE ARG A 13 8.078 -2.161 -6.164 1.00 0.00 N ATOM 161 CZ ARG A 13 9.395 -2.226 -6.254 1.00 0.00 C ATOM 162 NH1 ARG A 13 10.186 -1.631 -5.406 1.00 0.00 N ATOM 163 NH2 ARG A 13 9.953 -2.903 -7.215 1.00 0.00 N ATOM 0 H ARG A 13 5.626 -2.521 -1.667 1.00 0.00 H new ATOM 0 HA ARG A 13 6.133 -5.244 -2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.157 -4.143 -4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.577 -3.436 -4.283 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.655 -1.506 -3.104 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.231 -2.211 -3.404 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.260 -1.296 -5.546 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.692 -0.422 -5.040 1.00 0.00 H new ATOM 0 HE ARG A 13 7.553 -2.683 -6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.793 -1.089 -4.636 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.198 -1.707 -5.512 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.374 -3.386 -7.902 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.970 -2.951 -7.281 1.00 0.00 H new ATOM 177 N PHE A 14 8.157 -3.696 -0.765 1.00 0.00 N ATOM 178 CA PHE A 14 9.463 -3.660 -0.093 1.00 0.00 C ATOM 179 C PHE A 14 9.500 -4.522 1.185 1.00 0.00 C ATOM 180 O PHE A 14 10.522 -5.154 1.461 1.00 0.00 O ATOM 181 CB PHE A 14 9.816 -2.205 0.249 1.00 0.00 C ATOM 182 CG PHE A 14 9.782 -1.203 -0.894 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.937 -0.966 -1.664 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.615 -0.452 -1.144 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.929 0.020 -2.667 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.605 0.530 -2.152 1.00 0.00 C ATOM 187 CZ PHE A 14 9.763 0.769 -2.911 1.00 0.00 C ATOM 0 H PHE A 14 7.461 -3.103 -0.312 1.00 0.00 H new ATOM 0 HA PHE A 14 10.197 -4.081 -0.780 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.128 -1.862 1.022 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.816 -2.191 0.683 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.832 -1.543 -1.484 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.725 -0.631 -0.559 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.819 0.203 -3.251 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.707 1.100 -2.342 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.758 1.527 -3.681 1.00 0.00 H new ATOM 197 N CYS A 15 8.395 -4.561 1.946 1.00 0.00 N ATOM 198 CA CYS A 15 8.258 -5.305 3.210 1.00 0.00 C ATOM 199 C CYS A 15 6.985 -6.189 3.307 1.00 0.00 C ATOM 200 O CYS A 15 6.726 -6.805 4.345 1.00 0.00 O ATOM 201 CB CYS A 15 8.472 -4.345 4.394 1.00 0.00 C ATOM 202 SG CYS A 15 7.087 -3.196 4.637 1.00 0.00 S ATOM 0 H CYS A 15 7.544 -4.060 1.691 1.00 0.00 H new ATOM 0 HA CYS A 15 9.047 -6.056 3.245 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.618 -4.927 5.304 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.386 -3.774 4.231 1.00 0.00 H new ATOM 0 HG CYS A 15 6.630 -2.817 3.481 1.00 0.00 H new ATOM 207 N LYS A 16 6.228 -6.290 2.202 1.00 0.00 N ATOM 208 CA LYS A 16 5.106 -7.226 1.957 1.00 0.00 C ATOM 209 C LYS A 16 3.913 -7.168 2.935 1.00 0.00 C ATOM 210 O LYS A 16 3.091 -8.088 2.955 1.00 0.00 O ATOM 211 CB LYS A 16 5.647 -8.660 1.741 1.00 0.00 C ATOM 212 CG LYS A 16 6.834 -8.800 0.766 1.00 0.00 C ATOM 213 CD LYS A 16 6.547 -8.265 -0.649 1.00 0.00 C ATOM 214 CE LYS A 16 7.746 -8.427 -1.596 1.00 0.00 C ATOM 215 NZ LYS A 16 8.015 -9.848 -1.943 1.00 0.00 N ATOM 0 H LYS A 16 6.390 -5.682 1.400 1.00 0.00 H new ATOM 0 HA LYS A 16 4.641 -6.868 1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.949 -9.062 2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.830 -9.283 1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.693 -8.270 1.177 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.112 -9.852 0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.687 -8.790 -1.065 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.277 -7.211 -0.587 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.561 -7.863 -2.510 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.633 -7.997 -1.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.822 -9.899 -2.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.236 -10.381 -1.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.175 -10.259 -2.398 1.00 0.00 H new ATOM 229 N LYS A 17 3.774 -6.088 3.714 1.00 0.00 N ATOM 230 CA LYS A 17 2.602 -5.815 4.571 1.00 0.00 C ATOM 231 C LYS A 17 1.350 -5.500 3.746 1.00 0.00 C ATOM 232 O LYS A 17 1.453 -5.128 2.577 1.00 0.00 O ATOM 233 CB LYS A 17 2.902 -4.658 5.535 1.00 0.00 C ATOM 234 CG LYS A 17 4.040 -4.996 6.512 1.00 0.00 C ATOM 235 CD LYS A 17 4.463 -3.758 7.316 1.00 0.00 C ATOM 236 CE LYS A 17 5.680 -4.027 8.213 1.00 0.00 C ATOM 237 NZ LYS A 17 6.870 -4.459 7.434 1.00 0.00 N ATOM 0 H LYS A 17 4.486 -5.360 3.771 1.00 0.00 H new ATOM 0 HA LYS A 17 2.402 -6.720 5.145 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.169 -3.770 4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.002 -4.415 6.099 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.717 -5.783 7.193 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.895 -5.384 5.959 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.695 -2.944 6.629 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.628 -3.426 7.932 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.923 -3.124 8.772 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.428 -4.796 8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.692 -4.531 8.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.684 -5.386 7.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.068 -3.763 6.687 1.00 0.00 H new ATOM 251 N LYS A 18 0.172 -5.635 4.361 1.00 0.00 N ATOM 252 CA LYS A 18 -1.152 -5.561 3.713 1.00 0.00 C ATOM 253 C LYS A 18 -1.991 -4.374 4.211 1.00 0.00 C ATOM 254 O LYS A 18 -1.927 -4.014 5.388 1.00 0.00 O ATOM 255 CB LYS A 18 -1.881 -6.893 3.937 1.00 0.00 C ATOM 256 CG LYS A 18 -1.212 -8.058 3.182 1.00 0.00 C ATOM 257 CD LYS A 18 -1.904 -9.408 3.432 1.00 0.00 C ATOM 258 CE LYS A 18 -3.311 -9.530 2.820 1.00 0.00 C ATOM 259 NZ LYS A 18 -3.271 -9.638 1.336 1.00 0.00 N ATOM 0 H LYS A 18 0.106 -5.806 5.364 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.007 -5.390 2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.903 -7.118 5.003 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.916 -6.798 3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.220 -7.844 2.113 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.168 -8.129 3.485 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.277 -10.203 3.029 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.974 -9.572 4.507 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.810 -10.406 3.233 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.905 -8.661 3.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.240 -9.718 0.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.818 -8.790 0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.726 -10.481 1.064 1.00 0.00 H new ATOM 273 N TYR A 19 -2.786 -3.793 3.309 1.00 0.00 N ATOM 274 CA TYR A 19 -3.531 -2.541 3.496 1.00 0.00 C ATOM 275 C TYR A 19 -4.944 -2.605 2.898 1.00 0.00 C ATOM 276 O TYR A 19 -5.166 -3.202 1.843 1.00 0.00 O ATOM 277 CB TYR A 19 -2.737 -1.376 2.872 1.00 0.00 C ATOM 278 CG TYR A 19 -1.380 -1.178 3.517 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.273 -0.413 4.694 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.254 -1.854 3.008 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.056 -0.370 5.397 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.963 -1.822 3.714 1.00 0.00 C ATOM 283 CZ TYR A 19 1.056 -1.104 4.925 1.00 0.00 C ATOM 284 OH TYR A 19 2.201 -1.160 5.653 1.00 0.00 O ATOM 0 H TYR A 19 -2.936 -4.199 2.386 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.650 -2.380 4.567 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.604 -1.563 1.806 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.316 -0.457 2.965 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.126 0.141 5.057 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.325 -2.396 2.077 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.029 0.223 6.296 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.825 -2.347 3.329 1.00 0.00 H new ATOM 0 HH TYR A 19 2.314 -2.063 6.015 1.00 0.00 H new ATOM 294 N SER A 20 -5.897 -1.930 3.540 1.00 0.00 N ATOM 295 CA SER A 20 -7.282 -1.791 3.057 1.00 0.00 C ATOM 296 C SER A 20 -7.456 -0.693 1.993 1.00 0.00 C ATOM 297 O SER A 20 -8.496 -0.627 1.340 1.00 0.00 O ATOM 298 CB SER A 20 -8.205 -1.507 4.248 1.00 0.00 C ATOM 299 OG SER A 20 -8.124 -2.572 5.189 1.00 0.00 O ATOM 0 H SER A 20 -5.731 -1.454 4.427 1.00 0.00 H new ATOM 0 HA SER A 20 -7.545 -2.732 2.574 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.921 -0.568 4.723 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.233 -1.392 3.903 1.00 0.00 H new ATOM 0 HG SER A 20 -8.715 -2.384 5.948 1.00 0.00 H new ATOM 305 N ASP A 21 -6.455 0.175 1.811 1.00 0.00 N ATOM 306 CA ASP A 21 -6.536 1.388 0.988 1.00 0.00 C ATOM 307 C ASP A 21 -5.184 1.742 0.333 1.00 0.00 C ATOM 308 O ASP A 21 -4.123 1.609 0.950 1.00 0.00 O ATOM 309 CB ASP A 21 -7.036 2.535 1.878 1.00 0.00 C ATOM 310 CG ASP A 21 -7.028 3.864 1.126 1.00 0.00 C ATOM 311 OD1 ASP A 21 -7.930 4.091 0.286 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.073 4.643 1.321 1.00 0.00 O ATOM 0 H ASP A 21 -5.540 0.050 2.244 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.231 1.216 0.166 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.046 2.316 2.224 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.406 2.612 2.764 1.00 0.00 H new ATOM 317 N VAL A 22 -5.222 2.228 -0.916 1.00 0.00 N ATOM 318 CA VAL A 22 -4.015 2.564 -1.697 1.00 0.00 C ATOM 319 C VAL A 22 -3.289 3.805 -1.191 1.00 0.00 C ATOM 320 O VAL A 22 -2.063 3.863 -1.269 1.00 0.00 O ATOM 321 CB VAL A 22 -4.347 2.704 -3.195 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.192 3.933 -3.551 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.091 2.683 -4.071 1.00 0.00 C ATOM 0 H VAL A 22 -6.093 2.401 -1.418 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.328 1.729 -1.560 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.957 1.826 -3.407 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.376 3.949 -4.625 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.143 3.887 -3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.658 4.838 -3.261 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.376 2.785 -5.118 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.438 3.510 -3.791 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.564 1.740 -3.928 1.00 0.00 H new ATOM 333 N LYS A 23 -3.999 4.794 -0.635 1.00 0.00 N ATOM 334 CA LYS A 23 -3.355 6.021 -0.162 1.00 0.00 C ATOM 335 C LYS A 23 -2.609 5.759 1.146 1.00 0.00 C ATOM 336 O LYS A 23 -1.500 6.257 1.318 1.00 0.00 O ATOM 337 CB LYS A 23 -4.335 7.204 -0.024 1.00 0.00 C ATOM 338 CG LYS A 23 -5.071 7.585 -1.324 1.00 0.00 C ATOM 339 CD LYS A 23 -6.427 6.888 -1.524 1.00 0.00 C ATOM 340 CE LYS A 23 -7.476 7.380 -0.517 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.726 6.587 -0.613 1.00 0.00 N ATOM 0 H LYS A 23 -5.010 4.768 -0.503 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.635 6.318 -0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.075 6.958 0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.785 8.074 0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.228 8.664 -1.334 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.428 7.349 -2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.783 7.070 -2.538 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.301 5.810 -1.420 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.074 7.310 0.494 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.695 8.432 -0.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.422 6.953 0.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.111 6.661 -1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.522 5.590 -0.397 1.00 0.00 H new ATOM 355 N ASN A 24 -3.153 4.910 2.021 1.00 0.00 N ATOM 356 CA ASN A 24 -2.454 4.419 3.217 1.00 0.00 C ATOM 357 C ASN A 24 -1.209 3.581 2.867 1.00 0.00 C ATOM 358 O ASN A 24 -0.173 3.738 3.516 1.00 0.00 O ATOM 359 CB ASN A 24 -3.443 3.653 4.111 1.00 0.00 C ATOM 360 CG ASN A 24 -4.408 4.565 4.859 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.203 5.765 5.013 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.479 4.022 5.391 1.00 0.00 N ATOM 0 H ASN A 24 -4.098 4.540 1.921 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.077 5.277 3.774 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.014 2.957 3.496 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.884 3.057 4.832 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.130 4.597 5.926 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.660 3.025 5.269 1.00 0.00 H new ATOM 369 N LEU A 25 -1.257 2.767 1.803 1.00 0.00 N ATOM 370 CA LEU A 25 -0.067 2.102 1.256 1.00 0.00 C ATOM 371 C LEU A 25 0.974 3.125 0.754 1.00 0.00 C ATOM 372 O LEU A 25 2.150 3.021 1.091 1.00 0.00 O ATOM 373 CB LEU A 25 -0.502 1.112 0.156 1.00 0.00 C ATOM 374 CG LEU A 25 0.656 0.559 -0.695 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.665 -0.230 0.136 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.117 -0.361 -1.785 1.00 0.00 C ATOM 0 H LEU A 25 -2.118 2.552 1.300 1.00 0.00 H new ATOM 0 HA LEU A 25 0.429 1.539 2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.026 0.277 0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.215 1.609 -0.502 1.00 0.00 H new ATOM 0 HG LEU A 25 1.161 1.422 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.461 -0.598 -0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.091 0.418 0.902 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.165 -1.074 0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.946 -0.745 -2.380 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.418 -1.193 -1.327 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.563 0.197 -2.429 1.00 0.00 H new ATOM 388 N ILE A 26 0.557 4.146 -0.002 1.00 0.00 N ATOM 389 CA ILE A 26 1.463 5.204 -0.484 1.00 0.00 C ATOM 390 C ILE A 26 2.091 5.965 0.695 1.00 0.00 C ATOM 391 O ILE A 26 3.305 6.146 0.715 1.00 0.00 O ATOM 392 CB ILE A 26 0.733 6.124 -1.493 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.495 5.346 -2.810 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.534 7.409 -1.782 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.532 6.000 -3.742 1.00 0.00 C ATOM 0 H ILE A 26 -0.412 4.266 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 26 2.293 4.749 -1.025 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.219 6.423 -1.054 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.443 5.250 -3.340 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.161 4.337 -2.569 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.987 8.026 -2.494 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.677 7.965 -0.855 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.505 7.146 -2.201 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.643 5.396 -4.642 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.493 6.071 -3.232 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.191 6.999 -4.015 1.00 0.00 H new ATOM 407 N LYS A 27 1.313 6.330 1.723 1.00 0.00 N ATOM 408 CA LYS A 27 1.805 6.970 2.960 1.00 0.00 C ATOM 409 C LYS A 27 2.833 6.103 3.699 1.00 0.00 C ATOM 410 O LYS A 27 3.863 6.618 4.131 1.00 0.00 O ATOM 411 CB LYS A 27 0.610 7.290 3.877 1.00 0.00 C ATOM 412 CG LYS A 27 -0.232 8.481 3.381 1.00 0.00 C ATOM 413 CD LYS A 27 -1.670 8.474 3.930 1.00 0.00 C ATOM 414 CE LYS A 27 -1.743 8.431 5.462 1.00 0.00 C ATOM 415 NZ LYS A 27 -3.147 8.286 5.931 1.00 0.00 N ATOM 0 H LYS A 27 0.303 6.188 1.722 1.00 0.00 H new ATOM 0 HA LYS A 27 2.317 7.891 2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.027 6.409 3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.977 7.506 4.880 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.257 9.410 3.672 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.265 8.466 2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.190 9.364 3.575 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.200 7.612 3.525 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.145 7.599 5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.312 9.343 5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.170 8.311 6.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.722 9.066 5.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.532 7.379 5.598 1.00 0.00 H new ATOM 429 N HIS A 28 2.613 4.787 3.779 1.00 0.00 N ATOM 430 CA HIS A 28 3.603 3.834 4.297 1.00 0.00 C ATOM 431 C HIS A 28 4.897 3.843 3.465 1.00 0.00 C ATOM 432 O HIS A 28 5.991 3.882 4.029 1.00 0.00 O ATOM 433 CB HIS A 28 2.977 2.431 4.349 1.00 0.00 C ATOM 434 CG HIS A 28 3.984 1.325 4.534 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.536 0.922 5.727 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.533 0.549 3.548 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.370 -0.096 5.480 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.421 -0.367 4.152 1.00 0.00 N ATOM 0 H HIS A 28 1.740 4.350 3.485 1.00 0.00 H new ATOM 0 HA HIS A 28 3.885 4.137 5.306 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.256 2.394 5.166 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.423 2.256 3.427 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.343 1.328 6.642 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.323 0.625 2.491 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.927 -0.629 6.236 1.00 0.00 H new ATOM 446 N ILE A 29 4.796 3.870 2.133 1.00 0.00 N ATOM 447 CA ILE A 29 5.957 3.954 1.233 1.00 0.00 C ATOM 448 C ILE A 29 6.703 5.291 1.418 1.00 0.00 C ATOM 449 O ILE A 29 7.932 5.278 1.496 1.00 0.00 O ATOM 450 CB ILE A 29 5.526 3.674 -0.229 1.00 0.00 C ATOM 451 CG1 ILE A 29 5.054 2.208 -0.392 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.671 3.945 -1.218 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.284 1.946 -1.694 1.00 0.00 C ATOM 0 H ILE A 29 3.902 3.834 1.643 1.00 0.00 H new ATOM 0 HA ILE A 29 6.677 3.178 1.494 1.00 0.00 H new ATOM 0 HB ILE A 29 4.701 4.351 -0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.923 1.550 -0.356 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.419 1.944 0.454 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.332 3.738 -2.233 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.977 4.989 -1.144 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.518 3.301 -0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.987 0.898 -1.736 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.396 2.577 -1.725 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.922 2.177 -2.547 1.00 0.00 H new ATOM 465 N ARG A 30 6.008 6.428 1.591 1.00 0.00 N ATOM 466 CA ARG A 30 6.643 7.727 1.908 1.00 0.00 C ATOM 467 C ARG A 30 7.382 7.720 3.251 1.00 0.00 C ATOM 468 O ARG A 30 8.413 8.377 3.382 1.00 0.00 O ATOM 469 CB ARG A 30 5.617 8.881 1.920 1.00 0.00 C ATOM 470 CG ARG A 30 4.844 9.165 0.619 1.00 0.00 C ATOM 471 CD ARG A 30 5.668 9.116 -0.672 1.00 0.00 C ATOM 472 NE ARG A 30 6.752 10.121 -0.683 1.00 0.00 N ATOM 473 CZ ARG A 30 7.373 10.605 -1.746 1.00 0.00 C ATOM 474 NH1 ARG A 30 7.090 10.214 -2.955 1.00 0.00 N ATOM 475 NH2 ARG A 30 8.309 11.499 -1.609 1.00 0.00 N ATOM 0 H ARG A 30 4.992 6.477 1.516 1.00 0.00 H new ATOM 0 HA ARG A 30 7.370 7.887 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.889 8.674 2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.142 9.793 2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.032 8.443 0.537 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.387 10.151 0.698 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.097 8.121 -0.789 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.012 9.283 -1.526 1.00 0.00 H new ATOM 0 HE ARG A 30 7.053 10.479 0.224 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.367 9.511 -3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.591 10.611 -3.750 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.567 11.829 -0.679 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.785 11.869 -2.432 1.00 0.00 H new ATOM 489 N ASP A 31 6.868 6.993 4.245 1.00 0.00 N ATOM 490 CA ASP A 31 7.420 6.964 5.606 1.00 0.00 C ATOM 491 C ASP A 31 8.575 5.957 5.788 1.00 0.00 C ATOM 492 O ASP A 31 9.527 6.241 6.519 1.00 0.00 O ATOM 493 CB ASP A 31 6.272 6.685 6.587 1.00 0.00 C ATOM 494 CG ASP A 31 6.699 6.868 8.054 1.00 0.00 C ATOM 495 OD1 ASP A 31 7.085 8.000 8.436 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.608 5.895 8.841 1.00 0.00 O ATOM 0 H ASP A 31 6.047 6.400 4.129 1.00 0.00 H new ATOM 0 HA ASP A 31 7.868 7.937 5.809 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.439 7.353 6.367 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.911 5.667 6.440 1.00 0.00 H new ATOM 501 N MET A 32 8.515 4.799 5.117 1.00 0.00 N ATOM 502 CA MET A 32 9.443 3.670 5.312 1.00 0.00 C ATOM 503 C MET A 32 10.376 3.379 4.124 1.00 0.00 C ATOM 504 O MET A 32 11.440 2.787 4.323 1.00 0.00 O ATOM 505 CB MET A 32 8.632 2.400 5.634 1.00 0.00 C ATOM 506 CG MET A 32 7.857 2.483 6.957 1.00 0.00 C ATOM 507 SD MET A 32 8.864 2.668 8.461 1.00 0.00 S ATOM 508 CE MET A 32 9.718 1.067 8.505 1.00 0.00 C ATOM 0 H MET A 32 7.806 4.614 4.408 1.00 0.00 H new ATOM 0 HA MET A 32 10.094 3.963 6.136 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.929 2.213 4.822 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.309 1.547 5.672 1.00 0.00 H new ATOM 0 HG2 MET A 32 7.168 3.326 6.899 1.00 0.00 H new ATOM 0 HG3 MET A 32 7.252 1.582 7.058 1.00 0.00 H new ATOM 0 HE1 MET A 32 10.278 0.979 9.436 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.986 0.262 8.444 1.00 0.00 H new ATOM 0 HE3 MET A 32 10.405 0.998 7.661 1.00 0.00 H new ATOM 518 N HIS A 33 9.999 3.762 2.899 1.00 0.00 N ATOM 519 CA HIS A 33 10.661 3.351 1.649 1.00 0.00 C ATOM 520 C HIS A 33 10.802 4.522 0.647 1.00 0.00 C ATOM 521 O HIS A 33 10.592 4.357 -0.557 1.00 0.00 O ATOM 522 CB HIS A 33 9.891 2.165 1.030 1.00 0.00 C ATOM 523 CG HIS A 33 9.470 1.067 1.979 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.279 0.331 2.813 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.197 0.603 2.144 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.516 -0.553 3.474 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.222 -0.445 3.087 1.00 0.00 N ATOM 0 H HIS A 33 9.205 4.382 2.742 1.00 0.00 H new ATOM 0 HA HIS A 33 11.677 3.034 1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.998 2.555 0.542 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.513 1.723 0.251 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.319 0.976 1.638 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.882 -1.252 4.211 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.432 -1.004 3.410 1.00 0.00 H new