USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 15 CYS SG : rot 26:sc= -0.381 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= 0.953 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.04! K(o=-6.1!,f=-7.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.64 X(o=-6.1,f=-5.7) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.204 X(o=-0.2,f=-0.012) USER MOD Single : A 14 LYS NZ :NH3+ -131:sc= 1.25 (180deg=-0.351) USER MOD Single : A 16 ASN : amide:sc= -0.0888 X(o=-0.089,f=0.16) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= -0.0262 (180deg=-0.205) USER MOD Single : A 23 THR OG1 : rot -17:sc= 0.497 USER MOD Single : A 24 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.9!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.064 -2.800 -1.400 1.00 0.00 N ATOM 160 CA LYS A 14 -1.724 -3.231 -1.020 1.00 0.00 C ATOM 161 C LYS A 14 -0.667 -2.292 -1.594 1.00 0.00 C ATOM 162 O LYS A 14 -0.635 -2.040 -2.799 1.00 0.00 O ATOM 163 CB LYS A 14 -1.468 -4.660 -1.505 1.00 0.00 C ATOM 164 CG LYS A 14 0.005 -5.020 -1.588 1.00 0.00 C ATOM 165 CD LYS A 14 0.202 -6.488 -1.927 1.00 0.00 C ATOM 166 CE LYS A 14 1.489 -7.031 -1.325 1.00 0.00 C ATOM 167 NZ LYS A 14 1.361 -7.265 0.140 1.00 0.00 N ATOM 0 HA LYS A 14 -1.657 -3.205 0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.966 -5.358 -0.832 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.920 -4.787 -2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.489 -4.403 -2.345 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.489 -4.797 -0.637 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.646 -7.065 -1.557 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.224 -6.613 -3.010 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.756 -7.965 -1.820 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.301 -6.329 -1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.170 -6.835 0.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.479 -6.836 0.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.345 -8.288 0.328 1.00 0.00 H new ATOM 181 N CYS A 15 0.196 -1.778 -0.725 1.00 0.00 N ATOM 182 CA CYS A 15 1.255 -0.868 -1.144 1.00 0.00 C ATOM 183 C CYS A 15 2.272 -1.587 -2.026 1.00 0.00 C ATOM 184 O CYS A 15 2.584 -2.757 -1.804 1.00 0.00 O ATOM 185 CB CYS A 15 1.955 -0.269 0.077 1.00 0.00 C ATOM 186 SG CYS A 15 3.285 0.907 -0.331 1.00 0.00 S ATOM 0 H CYS A 15 0.183 -1.976 0.275 1.00 0.00 H new ATOM 0 HA CYS A 15 0.801 -0.064 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.214 0.237 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.371 -1.078 0.677 1.00 0.00 H new ATOM 0 HG CYS A 15 3.058 1.431 -1.499 1.00 0.00 H new ATOM 191 N ASN A 16 2.787 -0.878 -3.025 1.00 0.00 N ATOM 192 CA ASN A 16 3.769 -1.448 -3.940 1.00 0.00 C ATOM 193 C ASN A 16 5.186 -1.053 -3.533 1.00 0.00 C ATOM 194 O ASN A 16 6.149 -1.752 -3.845 1.00 0.00 O ATOM 195 CB ASN A 16 3.491 -0.987 -5.372 1.00 0.00 C ATOM 196 CG ASN A 16 4.061 -1.937 -6.407 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.023 -2.658 -6.141 1.00 0.00 O ATOM 198 ND2 ASN A 16 3.468 -1.943 -7.595 1.00 0.00 N ATOM 0 H ASN A 16 2.541 0.092 -3.222 1.00 0.00 H new ATOM 0 HA ASN A 16 3.685 -2.534 -3.892 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.415 -0.897 -5.519 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.917 0.005 -5.520 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.807 -2.562 -8.331 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.673 -1.328 -7.771 1.00 0.00 H new ATOM 205 N GLU A 17 5.303 0.072 -2.834 1.00 0.00 N ATOM 206 CA GLU A 17 6.601 0.560 -2.384 1.00 0.00 C ATOM 207 C GLU A 17 7.250 -0.430 -1.421 1.00 0.00 C ATOM 208 O GLU A 17 8.412 -0.803 -1.586 1.00 0.00 O ATOM 209 CB GLU A 17 6.452 1.924 -1.708 1.00 0.00 C ATOM 210 CG GLU A 17 6.422 3.088 -2.684 1.00 0.00 C ATOM 211 CD GLU A 17 5.140 3.138 -3.493 1.00 0.00 C ATOM 212 OE1 GLU A 17 4.071 2.824 -2.930 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.208 3.491 -4.689 1.00 0.00 O ATOM 0 H GLU A 17 4.515 0.662 -2.567 1.00 0.00 H new ATOM 0 HA GLU A 17 7.244 0.665 -3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.534 1.930 -1.120 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.278 2.067 -1.011 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.537 4.022 -2.134 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.272 3.011 -3.362 1.00 0.00 H new ATOM 220 N CYS A 18 6.492 -0.851 -0.415 1.00 0.00 N ATOM 221 CA CYS A 18 6.991 -1.796 0.577 1.00 0.00 C ATOM 222 C CYS A 18 6.295 -3.147 0.439 1.00 0.00 C ATOM 223 O CYS A 18 6.946 -4.190 0.388 1.00 0.00 O ATOM 224 CB CYS A 18 6.783 -1.244 1.988 1.00 0.00 C ATOM 225 SG CYS A 18 5.062 -0.771 2.356 1.00 0.00 S ATOM 0 H CYS A 18 5.528 -0.552 -0.265 1.00 0.00 H new ATOM 0 HA CYS A 18 8.058 -1.937 0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.105 -1.994 2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.425 -0.374 2.124 1.00 0.00 H new ATOM 0 HG CYS A 18 4.550 -0.163 1.327 1.00 0.00 H new ATOM 230 N GLY A 19 4.967 -3.119 0.379 1.00 0.00 N ATOM 231 CA GLY A 19 4.204 -4.347 0.248 1.00 0.00 C ATOM 232 C GLY A 19 3.234 -4.552 1.394 1.00 0.00 C ATOM 233 O GLY A 19 2.922 -5.686 1.759 1.00 0.00 O ATOM 0 H GLY A 19 4.406 -2.268 0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.652 -4.330 -0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.889 -5.193 0.200 1.00 0.00 H new ATOM 237 N LYS A 20 2.755 -3.452 1.965 1.00 0.00 N ATOM 238 CA LYS A 20 1.814 -3.515 3.077 1.00 0.00 C ATOM 239 C LYS A 20 0.399 -3.789 2.578 1.00 0.00 C ATOM 240 O LYS A 20 0.178 -3.984 1.382 1.00 0.00 O ATOM 241 CB LYS A 20 1.841 -2.206 3.869 1.00 0.00 C ATOM 242 CG LYS A 20 2.845 -2.206 5.010 1.00 0.00 C ATOM 243 CD LYS A 20 2.948 -0.838 5.662 1.00 0.00 C ATOM 244 CE LYS A 20 3.975 -0.832 6.784 1.00 0.00 C ATOM 245 NZ LYS A 20 3.634 -1.811 7.853 1.00 0.00 N ATOM 0 H LYS A 20 3.003 -2.506 1.676 1.00 0.00 H new ATOM 0 HA LYS A 20 2.116 -4.335 3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.074 -1.385 3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.846 -2.014 4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.550 -2.944 5.756 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.823 -2.506 4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.222 -0.096 4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.974 -0.548 6.057 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.959 -1.066 6.377 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.038 0.168 7.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.233 -1.639 8.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.634 -1.702 8.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.796 -2.777 7.504 1.00 0.00 H new ATOM 259 N VAL A 21 -0.558 -3.801 3.501 1.00 0.00 N ATOM 260 CA VAL A 21 -1.952 -4.049 3.153 1.00 0.00 C ATOM 261 C VAL A 21 -2.892 -3.242 4.043 1.00 0.00 C ATOM 262 O VAL A 21 -2.650 -3.088 5.240 1.00 0.00 O ATOM 263 CB VAL A 21 -2.304 -5.544 3.276 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.772 -5.775 2.951 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.411 -6.377 2.370 1.00 0.00 C ATOM 0 H VAL A 21 -0.393 -3.642 4.495 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.080 -3.737 2.116 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.131 -5.857 4.306 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.002 -6.836 3.043 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.392 -5.208 3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.975 -5.447 1.932 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.673 -7.430 2.469 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.550 -6.065 1.335 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.369 -6.234 2.655 1.00 0.00 H new ATOM 275 N PHE A 22 -3.964 -2.730 3.449 1.00 0.00 N ATOM 276 CA PHE A 22 -4.941 -1.937 4.187 1.00 0.00 C ATOM 277 C PHE A 22 -6.363 -2.298 3.767 1.00 0.00 C ATOM 278 O PHE A 22 -6.572 -3.003 2.779 1.00 0.00 O ATOM 279 CB PHE A 22 -4.694 -0.444 3.961 1.00 0.00 C ATOM 280 CG PHE A 22 -3.240 -0.069 3.975 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.440 -0.303 2.868 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.672 0.518 5.095 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.101 0.041 2.878 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.334 0.864 5.111 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.548 0.626 4.000 1.00 0.00 C ATOM 0 H PHE A 22 -4.179 -2.850 2.459 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.826 -2.160 5.248 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.127 -0.153 3.004 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.215 0.123 4.732 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.867 -0.759 1.987 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.282 0.707 5.966 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.488 -0.148 2.009 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.904 1.320 5.991 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.497 0.897 4.009 1.00 0.00 H new ATOM 295 N THR A 23 -7.340 -1.809 4.525 1.00 0.00 N ATOM 296 CA THR A 23 -8.742 -2.080 4.233 1.00 0.00 C ATOM 297 C THR A 23 -9.439 -0.841 3.684 1.00 0.00 C ATOM 298 O THR A 23 -10.580 -0.911 3.228 1.00 0.00 O ATOM 299 CB THR A 23 -9.493 -2.564 5.488 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.875 -2.778 5.180 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.371 -1.550 6.616 1.00 0.00 C ATOM 0 H THR A 23 -7.186 -1.223 5.346 1.00 0.00 H new ATOM 0 HA THR A 23 -8.762 -2.868 3.480 1.00 0.00 H new ATOM 0 HB THR A 23 -9.044 -3.502 5.814 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.098 -2.322 4.342 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.909 -1.913 7.492 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.320 -1.411 6.868 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.797 -0.598 6.298 1.00 0.00 H new ATOM 309 N GLN A 24 -8.745 0.292 3.730 1.00 0.00 N ATOM 310 CA GLN A 24 -9.299 1.547 3.235 1.00 0.00 C ATOM 311 C GLN A 24 -8.381 2.173 2.191 1.00 0.00 C ATOM 312 O GLN A 24 -7.223 1.781 2.053 1.00 0.00 O ATOM 313 CB GLN A 24 -9.517 2.523 4.392 1.00 0.00 C ATOM 314 CG GLN A 24 -10.097 1.872 5.638 1.00 0.00 C ATOM 315 CD GLN A 24 -11.606 1.740 5.578 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.271 2.430 4.805 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.156 0.851 6.397 1.00 0.00 N ATOM 0 H GLN A 24 -7.799 0.367 4.105 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.259 1.332 2.765 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.566 2.990 4.646 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.185 3.319 4.064 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.654 0.884 5.767 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.822 2.461 6.513 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.567 0.300 7.021 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.167 0.719 6.402 1.00 0.00 H new ATOM 326 N ASN A 25 -8.906 3.150 1.458 1.00 0.00 N ATOM 327 CA ASN A 25 -8.134 3.830 0.425 1.00 0.00 C ATOM 328 C ASN A 25 -7.304 4.962 1.024 1.00 0.00 C ATOM 329 O ASN A 25 -6.180 5.217 0.593 1.00 0.00 O ATOM 330 CB ASN A 25 -9.064 4.381 -0.657 1.00 0.00 C ATOM 331 CG ASN A 25 -8.458 5.560 -1.395 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.356 5.468 -1.935 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.179 6.675 -1.421 1.00 0.00 N ATOM 0 H ASN A 25 -9.863 3.488 1.561 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.456 3.104 -0.024 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.296 3.590 -1.370 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.006 4.686 -0.202 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.824 7.501 -1.903 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.088 6.705 -0.959 1.00 0.00 H new ATOM 340 N SER A 26 -7.867 5.638 2.020 1.00 0.00 N ATOM 341 CA SER A 26 -7.182 6.745 2.676 1.00 0.00 C ATOM 342 C SER A 26 -5.987 6.244 3.482 1.00 0.00 C ATOM 343 O SER A 26 -4.888 6.792 3.391 1.00 0.00 O ATOM 344 CB SER A 26 -8.148 7.501 3.591 1.00 0.00 C ATOM 345 OG SER A 26 -8.819 6.613 4.468 1.00 0.00 O ATOM 0 H SER A 26 -8.796 5.438 2.390 1.00 0.00 H new ATOM 0 HA SER A 26 -6.819 7.423 1.904 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.599 8.244 4.170 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.877 8.042 2.988 1.00 0.00 H new ATOM 0 HG SER A 26 -9.429 7.120 5.043 1.00 0.00 H new ATOM 351 N HIS A 27 -6.211 5.198 4.271 1.00 0.00 N ATOM 352 CA HIS A 27 -5.154 4.620 5.093 1.00 0.00 C ATOM 353 C HIS A 27 -3.987 4.153 4.229 1.00 0.00 C ATOM 354 O HIS A 27 -2.826 4.251 4.629 1.00 0.00 O ATOM 355 CB HIS A 27 -5.698 3.449 5.912 1.00 0.00 C ATOM 356 CG HIS A 27 -6.697 3.857 6.950 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.045 3.055 8.016 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.423 4.992 7.083 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.944 3.677 8.758 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.190 4.855 8.214 1.00 0.00 N ATOM 0 H HIS A 27 -7.115 4.733 4.358 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.793 5.392 5.772 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.161 2.729 5.238 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.867 2.940 6.400 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.403 5.846 6.423 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.400 3.288 9.656 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.843 5.550 8.575 1.00 0.00 H new ATOM 368 N LEU A 28 -4.302 3.645 3.042 1.00 0.00 N ATOM 369 CA LEU A 28 -3.280 3.162 2.121 1.00 0.00 C ATOM 370 C LEU A 28 -2.542 4.326 1.466 1.00 0.00 C ATOM 371 O LEU A 28 -1.320 4.429 1.557 1.00 0.00 O ATOM 372 CB LEU A 28 -3.911 2.275 1.047 1.00 0.00 C ATOM 373 CG LEU A 28 -3.193 2.240 -0.303 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.828 1.584 -0.164 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.035 1.508 -1.337 1.00 0.00 C ATOM 0 H LEU A 28 -5.257 3.557 2.695 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.561 2.575 2.692 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.967 1.257 1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.935 2.611 0.883 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.048 3.266 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.332 1.568 -1.134 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.223 2.150 0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.950 0.563 0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.508 1.493 -2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.212 0.485 -1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.989 2.020 -1.458 1.00 0.00 H new ATOM 387 N ALA A 29 -3.295 5.202 0.808 1.00 0.00 N ATOM 388 CA ALA A 29 -2.714 6.361 0.143 1.00 0.00 C ATOM 389 C ALA A 29 -1.852 7.171 1.104 1.00 0.00 C ATOM 390 O ALA A 29 -0.683 7.440 0.828 1.00 0.00 O ATOM 391 CB ALA A 29 -3.811 7.234 -0.450 1.00 0.00 C ATOM 0 H ALA A 29 -4.309 5.130 0.722 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.074 6.003 -0.663 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.363 8.096 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.383 6.657 -1.176 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.474 7.575 0.345 1.00 0.00 H new ATOM 397 N ARG A 30 -2.437 7.559 2.233 1.00 0.00 N ATOM 398 CA ARG A 30 -1.722 8.340 3.235 1.00 0.00 C ATOM 399 C ARG A 30 -0.411 7.661 3.620 1.00 0.00 C ATOM 400 O ARG A 30 0.603 8.325 3.839 1.00 0.00 O ATOM 401 CB ARG A 30 -2.592 8.535 4.477 1.00 0.00 C ATOM 402 CG ARG A 30 -2.690 7.296 5.353 1.00 0.00 C ATOM 403 CD ARG A 30 -3.599 7.530 6.549 1.00 0.00 C ATOM 404 NE ARG A 30 -3.090 8.581 7.426 1.00 0.00 N ATOM 405 CZ ARG A 30 -3.626 8.879 8.604 1.00 0.00 C ATOM 406 NH1 ARG A 30 -4.680 8.207 9.045 1.00 0.00 N ATOM 407 NH2 ARG A 30 -3.107 9.850 9.344 1.00 0.00 N ATOM 0 H ARG A 30 -3.404 7.345 2.476 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.493 9.315 2.804 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.187 9.357 5.068 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.594 8.830 4.166 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.070 6.462 4.764 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.696 7.015 5.700 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.595 7.800 6.200 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.700 6.604 7.114 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.278 9.116 7.117 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.081 7.459 8.479 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.090 8.438 9.950 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.295 10.369 9.008 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.520 10.078 10.249 1.00 0.00 H new ATOM 421 N HIS A 31 -0.439 6.335 3.701 1.00 0.00 N ATOM 422 CA HIS A 31 0.748 5.566 4.060 1.00 0.00 C ATOM 423 C HIS A 31 1.859 5.770 3.035 1.00 0.00 C ATOM 424 O HIS A 31 2.980 6.137 3.386 1.00 0.00 O ATOM 425 CB HIS A 31 0.404 4.080 4.168 1.00 0.00 C ATOM 426 CG HIS A 31 1.567 3.175 3.897 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.596 2.982 4.795 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.860 2.408 2.821 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.472 2.137 4.283 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.049 1.772 3.086 1.00 0.00 N ATOM 0 H HIS A 31 -1.270 5.770 3.523 1.00 0.00 H new ATOM 0 HA HIS A 31 1.102 5.921 5.028 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.020 3.876 5.168 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.397 3.849 3.466 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.269 2.313 1.922 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.380 1.801 4.762 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.527 1.124 2.460 1.00 0.00 H new ATOM 438 N ARG A 32 1.539 5.530 1.767 1.00 0.00 N ATOM 439 CA ARG A 32 2.511 5.687 0.692 1.00 0.00 C ATOM 440 C ARG A 32 3.309 6.976 0.863 1.00 0.00 C ATOM 441 O ARG A 32 4.414 7.108 0.340 1.00 0.00 O ATOM 442 CB ARG A 32 1.805 5.688 -0.666 1.00 0.00 C ATOM 443 CG ARG A 32 1.259 4.328 -1.069 1.00 0.00 C ATOM 444 CD ARG A 32 0.628 4.369 -2.452 1.00 0.00 C ATOM 445 NE ARG A 32 1.614 4.637 -3.496 1.00 0.00 N ATOM 446 CZ ARG A 32 1.295 4.887 -4.760 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.024 4.905 -5.136 1.00 0.00 N ATOM 448 NH2 ARG A 32 2.249 5.122 -5.652 1.00 0.00 N ATOM 0 H ARG A 32 0.615 5.226 1.460 1.00 0.00 H new ATOM 0 HA ARG A 32 3.202 4.845 0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.985 6.406 -0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.504 6.030 -1.429 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.064 3.593 -1.057 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.518 4.001 -0.339 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.136 3.418 -2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.143 5.139 -2.476 1.00 0.00 H new ATOM 0 HE ARG A 32 2.601 4.632 -3.240 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.712 4.726 -4.453 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.218 5.097 -6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.228 5.111 -5.367 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.003 5.314 -6.623 1.00 0.00 H new ATOM 462 N GLY A 33 2.739 7.925 1.600 1.00 0.00 N ATOM 463 CA GLY A 33 3.411 9.191 1.826 1.00 0.00 C ATOM 464 C GLY A 33 4.794 9.016 2.422 1.00 0.00 C ATOM 465 O GLY A 33 5.724 9.743 2.072 1.00 0.00 O ATOM 0 H GLY A 33 1.825 7.839 2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.491 9.730 0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.806 9.806 2.493 1.00 0.00 H new ATOM 469 N ILE A 34 4.929 8.051 3.325 1.00 0.00 N ATOM 470 CA ILE A 34 6.208 7.783 3.971 1.00 0.00 C ATOM 471 C ILE A 34 7.298 7.510 2.939 1.00 0.00 C ATOM 472 O ILE A 34 8.466 7.835 3.154 1.00 0.00 O ATOM 473 CB ILE A 34 6.114 6.583 4.931 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.013 5.276 4.142 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.919 6.741 5.860 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.034 4.040 5.013 1.00 0.00 C ATOM 0 H ILE A 34 4.168 7.442 3.626 1.00 0.00 H new ATOM 0 HA ILE A 34 6.466 8.675 4.542 1.00 0.00 H new ATOM 0 HB ILE A 34 7.019 6.550 5.537 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.092 5.284 3.559 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.839 5.225 3.433 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.866 5.885 6.533 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.030 7.655 6.444 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.004 6.796 5.270 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.959 3.152 4.386 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.966 4.008 5.577 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.192 4.068 5.705 1.00 0.00 H new ATOM 488 N HIS A 35 6.908 6.911 1.818 1.00 0.00 N ATOM 489 CA HIS A 35 7.851 6.596 0.752 1.00 0.00 C ATOM 490 C HIS A 35 8.136 7.827 -0.103 1.00 0.00 C ATOM 491 O HIS A 35 9.289 8.130 -0.412 1.00 0.00 O ATOM 492 CB HIS A 35 7.305 5.468 -0.124 1.00 0.00 C ATOM 493 CG HIS A 35 6.977 4.222 0.640 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.910 3.522 1.376 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.809 3.553 0.781 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.330 2.475 1.935 1.00 0.00 C ATOM 497 NE2 HIS A 35 6.055 2.471 1.590 1.00 0.00 N ATOM 0 H HIS A 35 5.945 6.634 1.625 1.00 0.00 H new ATOM 0 HA HIS A 35 8.784 6.270 1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.408 5.818 -0.635 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.038 5.230 -0.894 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.860 3.820 0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.816 1.746 2.567 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.365 1.777 1.878 1.00 0.00 H new