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 20 SER OG : rot 180:sc= 0.328 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.341 K(o=0.67,f=-0.66) USER MOD Set 2.1: A 12 CYS SG : rot 148:sc= 2.84 USER MOD Set 2.2: A 15 CYS SG : rot -39:sc= 2.1 USER MOD Set 2.3: A 17 LYS NZ :NH3+ 132:sc= 1.39 (180deg=-0.249) USER MOD Set 2.4: A 19 TYR OH : rot -131:sc= 0.63 USER MOD Set 2.5: A 28 HIS : no HE2:sc= 0.949 K(o=7.7,f=0.93) USER MOD Set 2.6: A 33 HIS : no HE2:sc= -0.205 K(o=7.7,f=0.98) USER MOD Single : A 11 HIS : no HD1:sc= -0.0729 X(o=-0.073,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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 172:sc= 0 (180deg=-0.0361) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.808 -5.042 -0.786 1.00 0.00 N ATOM 127 CA HIS A 11 0.461 -5.430 -0.157 1.00 0.00 C ATOM 128 C HIS A 11 1.573 -4.419 -0.488 1.00 0.00 C ATOM 129 O HIS A 11 1.616 -3.893 -1.605 1.00 0.00 O ATOM 130 CB HIS A 11 0.842 -6.858 -0.578 1.00 0.00 C ATOM 131 CG HIS A 11 1.059 -7.036 -2.063 1.00 0.00 C ATOM 132 ND1 HIS A 11 0.143 -7.528 -2.970 1.00 0.00 N ATOM 133 CD2 HIS A 11 2.197 -6.735 -2.768 1.00 0.00 C ATOM 134 CE1 HIS A 11 0.712 -7.520 -4.187 1.00 0.00 C ATOM 135 NE2 HIS A 11 1.968 -7.042 -4.116 1.00 0.00 N ATOM 0 HA HIS A 11 0.335 -5.420 0.926 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.752 -7.147 -0.053 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.057 -7.541 -0.254 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.110 -6.332 -2.356 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.229 -7.851 -5.095 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.623 -6.926 -4.889 1.00 0.00 H new ATOM 143 N CYS A 12 2.489 -4.167 0.448 1.00 0.00 N ATOM 144 CA CYS A 12 3.635 -3.289 0.232 1.00 0.00 C ATOM 145 C CYS A 12 4.573 -3.811 -0.865 1.00 0.00 C ATOM 146 O CYS A 12 4.906 -4.998 -0.924 1.00 0.00 O ATOM 147 CB CYS A 12 4.341 -3.033 1.569 1.00 0.00 C ATOM 148 SG CYS A 12 5.842 -2.038 1.307 1.00 0.00 S ATOM 0 H CYS A 12 2.454 -4.571 1.384 1.00 0.00 H new ATOM 0 HA CYS A 12 3.280 -2.330 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.667 -2.515 2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.602 -3.982 2.038 1.00 0.00 H new ATOM 0 HG CYS A 12 6.045 -1.278 2.342 1.00 0.00 H new ATOM 153 N ARG A 13 5.018 -2.892 -1.727 1.00 0.00 N ATOM 154 CA ARG A 13 5.911 -3.166 -2.864 1.00 0.00 C ATOM 155 C ARG A 13 7.354 -3.469 -2.434 1.00 0.00 C ATOM 156 O ARG A 13 8.141 -3.940 -3.255 1.00 0.00 O ATOM 157 CB ARG A 13 5.859 -1.992 -3.866 1.00 0.00 C ATOM 158 CG ARG A 13 4.453 -1.543 -4.300 1.00 0.00 C ATOM 159 CD ARG A 13 3.641 -2.645 -4.995 1.00 0.00 C ATOM 160 NE ARG A 13 2.383 -2.937 -4.275 1.00 0.00 N ATOM 161 CZ ARG A 13 1.140 -2.766 -4.688 1.00 0.00 C ATOM 162 NH1 ARG A 13 0.829 -2.305 -5.865 1.00 0.00 N ATOM 163 NH2 ARG A 13 0.168 -3.062 -3.882 1.00 0.00 N ATOM 0 H ARG A 13 4.761 -1.908 -1.654 1.00 0.00 H new ATOM 0 HA ARG A 13 5.550 -4.071 -3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.372 -1.138 -3.423 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.421 -2.274 -4.757 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.905 -1.198 -3.424 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.545 -0.692 -4.974 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.413 -2.339 -6.016 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.241 -3.552 -5.061 1.00 0.00 H new ATOM 0 HE ARG A 13 2.489 -3.321 -3.336 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.565 -2.054 -6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.151 -2.195 -6.127 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.371 -3.420 -2.948 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.799 -2.937 -4.182 1.00 0.00 H new ATOM 177 N PHE A 14 7.692 -3.225 -1.162 1.00 0.00 N ATOM 178 CA PHE A 14 9.045 -3.373 -0.608 1.00 0.00 C ATOM 179 C PHE A 14 9.129 -4.331 0.599 1.00 0.00 C ATOM 180 O PHE A 14 10.178 -4.955 0.785 1.00 0.00 O ATOM 181 CB PHE A 14 9.580 -1.982 -0.233 1.00 0.00 C ATOM 182 CG PHE A 14 9.583 -0.974 -1.371 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.670 -0.923 -2.264 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.490 -0.103 -1.549 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.661 -0.010 -3.335 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.480 0.808 -2.622 1.00 0.00 C ATOM 187 CZ PHE A 14 9.565 0.851 -3.517 1.00 0.00 C ATOM 0 H PHE A 14 7.013 -2.910 -0.469 1.00 0.00 H new ATOM 0 HA PHE A 14 9.662 -3.831 -1.381 1.00 0.00 H new ATOM 0 HB2 PHE A 14 8.978 -1.585 0.584 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.598 -2.088 0.143 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.512 -1.585 -2.127 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.658 -0.134 -0.861 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.497 0.029 -4.018 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.640 1.473 -2.758 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.556 1.546 -4.344 1.00 0.00 H new ATOM 197 N CYS A 15 8.058 -4.474 1.397 1.00 0.00 N ATOM 198 CA CYS A 15 8.029 -5.335 2.594 1.00 0.00 C ATOM 199 C CYS A 15 6.745 -6.187 2.785 1.00 0.00 C ATOM 200 O CYS A 15 6.568 -6.816 3.832 1.00 0.00 O ATOM 201 CB CYS A 15 8.435 -4.508 3.830 1.00 0.00 C ATOM 202 SG CYS A 15 7.152 -3.331 4.352 1.00 0.00 S ATOM 0 H CYS A 15 7.176 -3.990 1.228 1.00 0.00 H new ATOM 0 HA CYS A 15 8.773 -6.117 2.439 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.657 -5.184 4.656 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.352 -3.962 3.609 1.00 0.00 H new ATOM 0 HG CYS A 15 6.589 -2.809 3.303 1.00 0.00 H new ATOM 207 N LYS A 16 5.873 -6.248 1.765 1.00 0.00 N ATOM 208 CA LYS A 16 4.670 -7.110 1.652 1.00 0.00 C ATOM 209 C LYS A 16 3.584 -6.966 2.741 1.00 0.00 C ATOM 210 O LYS A 16 2.604 -7.715 2.711 1.00 0.00 O ATOM 211 CB LYS A 16 5.090 -8.583 1.428 1.00 0.00 C ATOM 212 CG LYS A 16 5.982 -8.838 0.195 1.00 0.00 C ATOM 213 CD LYS A 16 5.249 -8.612 -1.138 1.00 0.00 C ATOM 214 CE LYS A 16 6.155 -8.838 -2.357 1.00 0.00 C ATOM 215 NZ LYS A 16 6.526 -10.268 -2.538 1.00 0.00 N ATOM 0 H LYS A 16 5.992 -5.660 0.940 1.00 0.00 H new ATOM 0 HA LYS A 16 4.148 -6.727 0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.618 -8.931 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.189 -9.190 1.335 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.851 -8.181 0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.354 -9.862 0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.393 -9.285 -1.196 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.857 -7.595 -1.165 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.647 -8.482 -3.253 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.061 -8.243 -2.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.137 -10.365 -3.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.035 -10.604 -1.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.665 -10.836 -2.671 1.00 0.00 H new ATOM 229 N LYS A 17 3.687 -5.998 3.660 1.00 0.00 N ATOM 230 CA LYS A 17 2.664 -5.708 4.688 1.00 0.00 C ATOM 231 C LYS A 17 1.337 -5.251 4.072 1.00 0.00 C ATOM 232 O LYS A 17 1.325 -4.626 3.012 1.00 0.00 O ATOM 233 CB LYS A 17 3.167 -4.645 5.675 1.00 0.00 C ATOM 234 CG LYS A 17 4.392 -5.123 6.471 1.00 0.00 C ATOM 235 CD LYS A 17 4.975 -3.984 7.322 1.00 0.00 C ATOM 236 CE LYS A 17 6.280 -4.380 8.027 1.00 0.00 C ATOM 237 NZ LYS A 17 7.339 -4.780 7.063 1.00 0.00 N ATOM 0 H LYS A 17 4.496 -5.380 3.716 1.00 0.00 H new ATOM 0 HA LYS A 17 2.484 -6.641 5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.423 -3.737 5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.365 -4.386 6.367 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.109 -5.955 7.116 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.153 -5.495 5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.159 -3.118 6.686 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.241 -3.681 8.069 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.635 -3.543 8.628 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.085 -5.204 8.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.227 -4.293 7.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.484 -5.809 7.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.048 -4.518 6.099 1.00 0.00 H new ATOM 251 N LYS A 18 0.227 -5.556 4.746 1.00 0.00 N ATOM 252 CA LYS A 18 -1.146 -5.343 4.255 1.00 0.00 C ATOM 253 C LYS A 18 -1.719 -3.976 4.649 1.00 0.00 C ATOM 254 O LYS A 18 -1.599 -3.558 5.802 1.00 0.00 O ATOM 255 CB LYS A 18 -2.039 -6.482 4.770 1.00 0.00 C ATOM 256 CG LYS A 18 -1.703 -7.827 4.107 1.00 0.00 C ATOM 257 CD LYS A 18 -2.622 -8.942 4.622 1.00 0.00 C ATOM 258 CE LYS A 18 -2.260 -10.274 3.952 1.00 0.00 C ATOM 259 NZ LYS A 18 -3.119 -11.384 4.440 1.00 0.00 N ATOM 0 H LYS A 18 0.254 -5.971 5.677 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.119 -5.349 3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.923 -6.572 5.850 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.084 -6.236 4.581 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.805 -7.738 3.025 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.664 -8.086 4.309 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.526 -9.032 5.704 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.662 -8.692 4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.367 -10.179 2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.214 -10.509 4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.846 -12.268 3.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.998 -11.491 5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.115 -11.171 4.229 1.00 0.00 H new ATOM 273 N TYR A 19 -2.399 -3.329 3.702 1.00 0.00 N ATOM 274 CA TYR A 19 -3.096 -2.045 3.851 1.00 0.00 C ATOM 275 C TYR A 19 -4.486 -2.072 3.196 1.00 0.00 C ATOM 276 O TYR A 19 -4.714 -2.771 2.207 1.00 0.00 O ATOM 277 CB TYR A 19 -2.222 -0.913 3.283 1.00 0.00 C ATOM 278 CG TYR A 19 -1.034 -0.613 4.175 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.210 0.215 5.299 1.00 0.00 C ATOM 280 CD2 TYR A 19 0.206 -1.244 3.950 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.163 0.379 6.225 1.00 0.00 C ATOM 282 CE2 TYR A 19 1.257 -1.081 4.875 1.00 0.00 C ATOM 283 CZ TYR A 19 1.063 -0.289 6.029 1.00 0.00 C ATOM 284 OH TYR A 19 2.041 -0.178 6.968 1.00 0.00 O ATOM 0 H TYR A 19 -2.485 -3.705 2.758 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.260 -1.860 4.913 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.869 -1.191 2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.825 -0.012 3.167 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.150 0.725 5.451 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.351 -1.852 3.069 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.299 1.017 7.086 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.209 -1.561 4.702 1.00 0.00 H new ATOM 0 HH TYR A 19 2.888 0.053 6.532 1.00 0.00 H new ATOM 294 N SER A 20 -5.425 -1.303 3.751 1.00 0.00 N ATOM 295 CA SER A 20 -6.845 -1.296 3.362 1.00 0.00 C ATOM 296 C SER A 20 -7.142 -0.594 2.029 1.00 0.00 C ATOM 297 O SER A 20 -8.148 -0.892 1.386 1.00 0.00 O ATOM 298 CB SER A 20 -7.658 -0.641 4.485 1.00 0.00 C ATOM 299 OG SER A 20 -7.107 0.624 4.833 1.00 0.00 O ATOM 0 H SER A 20 -5.217 -0.648 4.505 1.00 0.00 H new ATOM 0 HA SER A 20 -7.130 -2.337 3.210 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.693 -0.517 4.167 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.669 -1.291 5.360 1.00 0.00 H new ATOM 0 HG SER A 20 -7.640 1.027 5.550 1.00 0.00 H new ATOM 305 N ASP A 21 -6.270 0.319 1.600 1.00 0.00 N ATOM 306 CA ASP A 21 -6.386 1.114 0.373 1.00 0.00 C ATOM 307 C ASP A 21 -4.991 1.499 -0.150 1.00 0.00 C ATOM 308 O ASP A 21 -4.038 1.602 0.633 1.00 0.00 O ATOM 309 CB ASP A 21 -7.225 2.369 0.670 1.00 0.00 C ATOM 310 CG ASP A 21 -7.481 3.199 -0.594 1.00 0.00 C ATOM 311 OD1 ASP A 21 -8.441 2.889 -1.340 1.00 0.00 O ATOM 312 OD2 ASP A 21 -6.694 4.135 -0.860 1.00 0.00 O ATOM 0 H ASP A 21 -5.422 0.536 2.123 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.880 0.526 -0.401 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.178 2.073 1.109 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.710 2.983 1.409 1.00 0.00 H new ATOM 317 N VAL A 22 -4.855 1.752 -1.457 1.00 0.00 N ATOM 318 CA VAL A 22 -3.572 2.159 -2.055 1.00 0.00 C ATOM 319 C VAL A 22 -3.006 3.427 -1.428 1.00 0.00 C ATOM 320 O VAL A 22 -1.797 3.504 -1.240 1.00 0.00 O ATOM 321 CB VAL A 22 -3.666 2.309 -3.585 1.00 0.00 C ATOM 322 CG1 VAL A 22 -4.410 3.561 -4.064 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.275 2.296 -4.226 1.00 0.00 C ATOM 0 H VAL A 22 -5.621 1.682 -2.127 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.877 1.349 -1.837 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.253 1.447 -3.903 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.425 3.581 -5.154 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.433 3.543 -3.687 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.902 4.451 -3.692 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.371 2.403 -5.306 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.684 3.122 -3.830 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.778 1.353 -3.998 1.00 0.00 H new ATOM 333 N LYS A 23 -3.832 4.407 -1.044 1.00 0.00 N ATOM 334 CA LYS A 23 -3.327 5.681 -0.513 1.00 0.00 C ATOM 335 C LYS A 23 -2.754 5.532 0.902 1.00 0.00 C ATOM 336 O LYS A 23 -1.770 6.192 1.242 1.00 0.00 O ATOM 337 CB LYS A 23 -4.420 6.761 -0.567 1.00 0.00 C ATOM 338 CG LYS A 23 -4.852 7.083 -2.007 1.00 0.00 C ATOM 339 CD LYS A 23 -5.934 8.170 -2.029 1.00 0.00 C ATOM 340 CE LYS A 23 -6.351 8.470 -3.473 1.00 0.00 C ATOM 341 NZ LYS A 23 -7.405 9.516 -3.532 1.00 0.00 N ATOM 0 H LYS A 23 -4.849 4.344 -1.090 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.502 5.998 -1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.286 6.427 0.004 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.054 7.669 -0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.988 7.414 -2.584 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.229 6.180 -2.487 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.800 7.844 -1.453 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.559 9.077 -1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.481 8.797 -4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.716 7.557 -3.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.663 9.694 -4.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.244 9.193 -3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.047 10.394 -3.105 1.00 0.00 H new ATOM 355 N ASN A 24 -3.296 4.598 1.687 1.00 0.00 N ATOM 356 CA ASN A 24 -2.730 4.192 2.977 1.00 0.00 C ATOM 357 C ASN A 24 -1.379 3.476 2.783 1.00 0.00 C ATOM 358 O ASN A 24 -0.448 3.693 3.561 1.00 0.00 O ATOM 359 CB ASN A 24 -3.760 3.323 3.732 1.00 0.00 C ATOM 360 CG ASN A 24 -5.012 4.087 4.150 1.00 0.00 C ATOM 361 OD1 ASN A 24 -5.048 5.308 4.218 1.00 0.00 O ATOM 362 ND2 ASN A 24 -6.088 3.402 4.461 1.00 0.00 N ATOM 0 H ASN A 24 -4.150 4.096 1.443 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.523 5.073 3.584 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.050 2.485 3.098 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.287 2.903 4.620 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.935 3.888 4.753 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.076 2.383 4.410 1.00 0.00 H new ATOM 369 N LEU A 25 -1.229 2.707 1.696 1.00 0.00 N ATOM 370 CA LEU A 25 0.065 2.155 1.291 1.00 0.00 C ATOM 371 C LEU A 25 1.040 3.240 0.784 1.00 0.00 C ATOM 372 O LEU A 25 2.215 3.188 1.136 1.00 0.00 O ATOM 373 CB LEU A 25 -0.147 1.014 0.275 1.00 0.00 C ATOM 374 CG LEU A 25 1.161 0.434 -0.289 1.00 0.00 C ATOM 375 CD1 LEU A 25 2.079 -0.132 0.796 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.859 -0.681 -1.286 1.00 0.00 C ATOM 0 H LEU A 25 -1.999 2.453 1.077 1.00 0.00 H new ATOM 0 HA LEU A 25 0.549 1.733 2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.712 0.214 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.755 1.384 -0.550 1.00 0.00 H new ATOM 0 HG LEU A 25 1.675 1.264 -0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.985 -0.527 0.336 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.343 0.659 1.498 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.564 -0.932 1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.794 -1.082 -1.677 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.304 -1.475 -0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.263 -0.283 -2.107 1.00 0.00 H new ATOM 388 N ILE A 26 0.590 4.253 0.033 1.00 0.00 N ATOM 389 CA ILE A 26 1.459 5.367 -0.405 1.00 0.00 C ATOM 390 C ILE A 26 2.054 6.085 0.819 1.00 0.00 C ATOM 391 O ILE A 26 3.261 6.343 0.854 1.00 0.00 O ATOM 392 CB ILE A 26 0.737 6.369 -1.345 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.108 5.771 -2.626 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.717 7.478 -1.780 1.00 0.00 C ATOM 395 CD1 ILE A 26 0.839 4.595 -3.273 1.00 0.00 C ATOM 0 H ILE A 26 -0.375 4.329 -0.288 1.00 0.00 H new ATOM 0 HA ILE A 26 2.266 4.932 -0.994 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.091 6.743 -0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.906 5.450 -2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.025 6.567 -3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.205 8.178 -2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.080 8.008 -0.900 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.560 7.032 -2.308 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.294 4.272 -4.160 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.845 4.904 -3.557 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.900 3.770 -2.564 1.00 0.00 H new ATOM 407 N LYS A 27 1.247 6.333 1.861 1.00 0.00 N ATOM 408 CA LYS A 27 1.709 6.901 3.138 1.00 0.00 C ATOM 409 C LYS A 27 2.758 6.012 3.820 1.00 0.00 C ATOM 410 O LYS A 27 3.799 6.523 4.230 1.00 0.00 O ATOM 411 CB LYS A 27 0.486 7.176 4.035 1.00 0.00 C ATOM 412 CG LYS A 27 0.815 7.768 5.415 1.00 0.00 C ATOM 413 CD LYS A 27 1.542 9.121 5.354 1.00 0.00 C ATOM 414 CE LYS A 27 1.737 9.672 6.771 1.00 0.00 C ATOM 415 NZ LYS A 27 2.429 10.988 6.760 1.00 0.00 N ATOM 0 H LYS A 27 0.245 6.143 1.842 1.00 0.00 H new ATOM 0 HA LYS A 27 2.218 7.846 2.947 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.183 7.860 3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.059 6.243 4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.111 7.889 5.978 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.433 7.059 5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.508 9.003 4.864 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.966 9.827 4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.767 9.775 7.258 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.316 8.962 7.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.543 11.329 7.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.365 10.885 6.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.864 11.673 6.218 1.00 0.00 H new ATOM 429 N HIS A 28 2.542 4.695 3.880 1.00 0.00 N ATOM 430 CA HIS A 28 3.537 3.739 4.386 1.00 0.00 C ATOM 431 C HIS A 28 4.850 3.779 3.583 1.00 0.00 C ATOM 432 O HIS A 28 5.929 3.841 4.174 1.00 0.00 O ATOM 433 CB HIS A 28 2.947 2.320 4.389 1.00 0.00 C ATOM 434 CG HIS A 28 3.989 1.242 4.576 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.623 0.924 5.753 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.555 0.469 3.597 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.533 -0.026 5.504 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.538 -0.351 4.190 1.00 0.00 N ATOM 0 H HIS A 28 1.671 4.258 3.579 1.00 0.00 H new ATOM 0 HA HIS A 28 3.783 4.031 5.407 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.207 2.243 5.186 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.422 2.150 3.449 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.432 1.342 6.664 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.293 0.485 2.549 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.175 -0.472 6.249 1.00 0.00 H new ATOM 446 N ILE A 29 4.776 3.780 2.248 1.00 0.00 N ATOM 447 CA ILE A 29 5.954 3.806 1.372 1.00 0.00 C ATOM 448 C ILE A 29 6.758 5.091 1.594 1.00 0.00 C ATOM 449 O ILE A 29 7.965 5.012 1.821 1.00 0.00 O ATOM 450 CB ILE A 29 5.549 3.583 -0.107 1.00 0.00 C ATOM 451 CG1 ILE A 29 5.053 2.130 -0.309 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.734 3.855 -1.054 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.394 1.870 -1.671 1.00 0.00 C ATOM 0 H ILE A 29 3.891 3.763 1.741 1.00 0.00 H new ATOM 0 HA ILE A 29 6.613 2.978 1.632 1.00 0.00 H new ATOM 0 HB ILE A 29 4.746 4.281 -0.344 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.897 1.451 -0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.339 1.890 0.479 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.421 3.691 -2.085 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.065 4.887 -0.935 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.555 3.180 -0.812 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.076 0.829 -1.729 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.527 2.521 -1.786 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.110 2.075 -2.467 1.00 0.00 H new ATOM 465 N ARG A 30 6.114 6.264 1.611 1.00 0.00 N ATOM 466 CA ARG A 30 6.782 7.560 1.849 1.00 0.00 C ATOM 467 C ARG A 30 7.362 7.695 3.262 1.00 0.00 C ATOM 468 O ARG A 30 8.360 8.392 3.440 1.00 0.00 O ATOM 469 CB ARG A 30 5.797 8.703 1.549 1.00 0.00 C ATOM 470 CG ARG A 30 5.487 8.820 0.048 1.00 0.00 C ATOM 471 CD ARG A 30 4.458 9.926 -0.208 1.00 0.00 C ATOM 472 NE ARG A 30 4.156 10.054 -1.647 1.00 0.00 N ATOM 473 CZ ARG A 30 3.247 10.842 -2.195 1.00 0.00 C ATOM 474 NH1 ARG A 30 2.492 11.631 -1.484 1.00 0.00 N ATOM 475 NH2 ARG A 30 3.076 10.851 -3.487 1.00 0.00 N ATOM 0 H ARG A 30 5.109 6.347 1.460 1.00 0.00 H new ATOM 0 HA ARG A 30 7.636 7.615 1.173 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.870 8.536 2.098 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.214 9.644 1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.403 9.035 -0.502 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.107 7.869 -0.325 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.542 9.707 0.340 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.838 10.874 0.172 1.00 0.00 H new ATOM 0 HE ARG A 30 4.704 9.476 -2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.592 11.654 -0.469 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.801 12.225 -1.942 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.645 10.248 -4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.373 11.461 -3.904 1.00 0.00 H new ATOM 489 N ASP A 31 6.779 7.024 4.256 1.00 0.00 N ATOM 490 CA ASP A 31 7.254 7.050 5.646 1.00 0.00 C ATOM 491 C ASP A 31 8.404 6.060 5.929 1.00 0.00 C ATOM 492 O ASP A 31 9.327 6.399 6.673 1.00 0.00 O ATOM 493 CB ASP A 31 6.064 6.801 6.584 1.00 0.00 C ATOM 494 CG ASP A 31 6.449 6.998 8.060 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.654 8.165 8.477 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.520 5.998 8.812 1.00 0.00 O ATOM 0 H ASP A 31 5.954 6.440 4.120 1.00 0.00 H new ATOM 0 HA ASP A 31 7.679 8.037 5.829 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.250 7.479 6.327 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.692 5.787 6.438 1.00 0.00 H new ATOM 501 N MET A 32 8.370 4.853 5.342 1.00 0.00 N ATOM 502 CA MET A 32 9.279 3.744 5.692 1.00 0.00 C ATOM 503 C MET A 32 10.299 3.344 4.610 1.00 0.00 C ATOM 504 O MET A 32 11.284 2.679 4.940 1.00 0.00 O ATOM 505 CB MET A 32 8.466 2.514 6.136 1.00 0.00 C ATOM 506 CG MET A 32 7.563 2.818 7.340 1.00 0.00 C ATOM 507 SD MET A 32 6.987 1.379 8.288 1.00 0.00 S ATOM 508 CE MET A 32 8.519 0.897 9.137 1.00 0.00 C ATOM 0 H MET A 32 7.706 4.615 4.605 1.00 0.00 H new ATOM 0 HA MET A 32 9.885 4.131 6.512 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.854 2.166 5.304 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.148 1.703 6.391 1.00 0.00 H new ATOM 0 HG2 MET A 32 8.103 3.481 8.016 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.691 3.367 6.985 1.00 0.00 H new ATOM 0 HE1 MET A 32 8.301 0.117 9.867 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.236 0.521 8.408 1.00 0.00 H new ATOM 0 HE3 MET A 32 8.940 1.763 9.647 1.00 0.00 H new ATOM 518 N HIS A 33 10.102 3.724 3.340 1.00 0.00 N ATOM 519 CA HIS A 33 10.945 3.280 2.215 1.00 0.00 C ATOM 520 C HIS A 33 11.477 4.435 1.343 1.00 0.00 C ATOM 521 O HIS A 33 12.657 4.436 0.993 1.00 0.00 O ATOM 522 CB HIS A 33 10.162 2.265 1.361 1.00 0.00 C ATOM 523 CG HIS A 33 9.635 1.077 2.132 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.356 0.250 2.963 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.350 0.613 2.127 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.533 -0.687 3.453 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.279 -0.516 2.970 1.00 0.00 N ATOM 0 H HIS A 33 9.349 4.352 3.060 1.00 0.00 H new ATOM 0 HA HIS A 33 11.829 2.809 2.644 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.324 2.777 0.888 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.809 1.906 0.561 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.351 0.336 3.171 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.527 1.039 1.571 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.828 -1.469 4.137 1.00 0.00 H new