USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 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 24 GLN : amide:sc=-0.00805 X(o=-0.008,f=-0.44) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -173:sc= -1.25 USER MOD Set 2.2: A 18 CYS SG : rot -109:sc= -0.973 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.76! X(o=-14!,f=-14) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -7.98! C(o=-14!,f=-16!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.53! C(o=-1.5!,f=-8!) USER MOD Single : A 20 LYS NZ :NH3+ -108:sc= 0.113 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.249 X(o=-0.25,f=-0.055) USER MOD Single : A 27 HIS : no HD1:sc= -3.97! C(o=-4!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.061 -2.871 -1.352 1.00 0.00 N ATOM 160 CA LYS A 14 -1.728 -3.183 -0.853 1.00 0.00 C ATOM 161 C LYS A 14 -0.673 -2.325 -1.544 1.00 0.00 C ATOM 162 O LYS A 14 -0.659 -2.209 -2.770 1.00 0.00 O ATOM 163 CB LYS A 14 -1.415 -4.666 -1.067 1.00 0.00 C ATOM 164 CG LYS A 14 0.071 -4.979 -1.076 1.00 0.00 C ATOM 165 CD LYS A 14 0.328 -6.472 -0.965 1.00 0.00 C ATOM 166 CE LYS A 14 1.804 -6.798 -1.127 1.00 0.00 C ATOM 167 NZ LYS A 14 2.026 -8.243 -1.411 1.00 0.00 N ATOM 0 HA LYS A 14 -1.707 -2.964 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.895 -5.247 -0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.851 -4.988 -2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.518 -4.600 -1.995 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.557 -4.463 -0.248 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.021 -6.831 0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.247 -6.999 -1.726 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.221 -6.201 -1.938 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.339 -6.520 -0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.045 -8.424 -1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.651 -8.813 -0.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.537 -8.503 -2.291 1.00 0.00 H new ATOM 181 N CYS A 15 0.210 -1.727 -0.751 1.00 0.00 N ATOM 182 CA CYS A 15 1.269 -0.881 -1.286 1.00 0.00 C ATOM 183 C CYS A 15 2.259 -1.702 -2.106 1.00 0.00 C ATOM 184 O CYS A 15 2.354 -2.918 -1.948 1.00 0.00 O ATOM 185 CB CYS A 15 2.001 -0.165 -0.149 1.00 0.00 C ATOM 186 SG CYS A 15 3.474 0.766 -0.684 1.00 0.00 S ATOM 0 H CYS A 15 0.213 -1.813 0.265 1.00 0.00 H new ATOM 0 HA CYS A 15 0.812 -0.138 -1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.309 0.520 0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.301 -0.901 0.597 1.00 0.00 H new ATOM 0 HG CYS A 15 4.105 1.218 0.359 1.00 0.00 H new ATOM 191 N ASN A 16 2.996 -1.027 -2.983 1.00 0.00 N ATOM 192 CA ASN A 16 3.980 -1.694 -3.828 1.00 0.00 C ATOM 193 C ASN A 16 5.399 -1.384 -3.361 1.00 0.00 C ATOM 194 O ASN A 16 6.290 -2.227 -3.451 1.00 0.00 O ATOM 195 CB ASN A 16 3.805 -1.264 -5.286 1.00 0.00 C ATOM 196 CG ASN A 16 3.626 0.235 -5.429 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.640 0.801 -4.957 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.582 0.885 -6.082 1.00 0.00 N ATOM 0 H ASN A 16 2.930 -0.019 -3.127 1.00 0.00 H new ATOM 0 HA ASN A 16 3.819 -2.769 -3.751 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.675 -1.580 -5.862 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.940 -1.773 -5.711 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.517 1.895 -6.209 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.382 0.374 -6.456 1.00 0.00 H new ATOM 205 N GLU A 17 5.599 -0.168 -2.862 1.00 0.00 N ATOM 206 CA GLU A 17 6.909 0.253 -2.381 1.00 0.00 C ATOM 207 C GLU A 17 7.458 -0.738 -1.359 1.00 0.00 C ATOM 208 O GLU A 17 8.544 -1.293 -1.536 1.00 0.00 O ATOM 209 CB GLU A 17 6.825 1.649 -1.759 1.00 0.00 C ATOM 210 CG GLU A 17 6.853 2.773 -2.781 1.00 0.00 C ATOM 211 CD GLU A 17 8.240 3.011 -3.348 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.703 2.177 -4.153 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.860 4.032 -2.985 1.00 0.00 O ATOM 0 H GLU A 17 4.871 0.542 -2.781 1.00 0.00 H new ATOM 0 HA GLU A 17 7.587 0.283 -3.234 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.908 1.723 -1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.656 1.779 -1.065 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.167 2.536 -3.595 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.492 3.691 -2.317 1.00 0.00 H new ATOM 220 N CYS A 18 6.701 -0.956 -0.289 1.00 0.00 N ATOM 221 CA CYS A 18 7.110 -1.879 0.763 1.00 0.00 C ATOM 222 C CYS A 18 6.344 -3.195 0.661 1.00 0.00 C ATOM 223 O CYS A 18 6.931 -4.274 0.716 1.00 0.00 O ATOM 224 CB CYS A 18 6.884 -1.250 2.139 1.00 0.00 C ATOM 225 SG CYS A 18 5.145 -0.835 2.490 1.00 0.00 S ATOM 0 H CYS A 18 5.800 -0.506 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 18 8.172 -2.087 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.244 -1.937 2.904 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.485 -0.344 2.216 1.00 0.00 H new ATOM 0 HG CYS A 18 4.995 0.456 2.473 1.00 0.00 H new ATOM 230 N GLY A 19 5.026 -3.096 0.510 1.00 0.00 N ATOM 231 CA GLY A 19 4.200 -4.284 0.403 1.00 0.00 C ATOM 232 C GLY A 19 3.216 -4.412 1.548 1.00 0.00 C ATOM 233 O GLY A 19 2.893 -5.519 1.979 1.00 0.00 O ATOM 0 H GLY A 19 4.516 -2.214 0.460 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.654 -4.259 -0.540 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.840 -5.166 0.378 1.00 0.00 H new ATOM 237 N LYS A 20 2.738 -3.276 2.045 1.00 0.00 N ATOM 238 CA LYS A 20 1.785 -3.265 3.149 1.00 0.00 C ATOM 239 C LYS A 20 0.356 -3.404 2.635 1.00 0.00 C ATOM 240 O LYS A 20 0.081 -3.157 1.460 1.00 0.00 O ATOM 241 CB LYS A 20 1.925 -1.972 3.957 1.00 0.00 C ATOM 242 CG LYS A 20 1.561 -2.129 5.423 1.00 0.00 C ATOM 243 CD LYS A 20 2.236 -1.072 6.281 1.00 0.00 C ATOM 244 CE LYS A 20 1.699 -1.083 7.704 1.00 0.00 C ATOM 245 NZ LYS A 20 0.438 -0.300 7.826 1.00 0.00 N ATOM 0 H LYS A 20 2.995 -2.351 1.701 1.00 0.00 H new ATOM 0 HA LYS A 20 2.004 -4.115 3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.953 -1.616 3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.289 -1.206 3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.480 -2.058 5.540 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.854 -3.121 5.768 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.312 -1.246 6.296 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.078 -0.088 5.839 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.520 -2.112 8.017 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.449 -0.671 8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.626 0.583 8.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.075 -0.076 6.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.269 -0.860 8.344 1.00 0.00 H new ATOM 259 N VAL A 21 -0.552 -3.798 3.522 1.00 0.00 N ATOM 260 CA VAL A 21 -1.953 -3.967 3.159 1.00 0.00 C ATOM 261 C VAL A 21 -2.845 -3.022 3.955 1.00 0.00 C ATOM 262 O VAL A 21 -2.463 -2.543 5.023 1.00 0.00 O ATOM 263 CB VAL A 21 -2.423 -5.416 3.390 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.904 -5.554 3.076 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.599 -6.383 2.553 1.00 0.00 C ATOM 0 H VAL A 21 -0.342 -4.006 4.498 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.035 -3.732 2.098 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.275 -5.664 4.441 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.217 -6.584 3.245 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.477 -4.890 3.723 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.081 -5.287 2.034 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.944 -7.402 2.729 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.713 -6.138 1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.549 -6.303 2.833 1.00 0.00 H new ATOM 275 N PHE A 22 -4.037 -2.758 3.430 1.00 0.00 N ATOM 276 CA PHE A 22 -4.985 -1.869 4.091 1.00 0.00 C ATOM 277 C PHE A 22 -6.421 -2.246 3.740 1.00 0.00 C ATOM 278 O PHE A 22 -6.660 -3.112 2.897 1.00 0.00 O ATOM 279 CB PHE A 22 -4.716 -0.416 3.695 1.00 0.00 C ATOM 280 CG PHE A 22 -3.290 0.008 3.903 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.334 -0.229 2.928 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.906 0.645 5.072 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.021 0.160 3.117 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.595 1.036 5.267 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.651 0.794 4.287 1.00 0.00 C ATOM 0 H PHE A 22 -4.369 -3.148 2.548 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.853 -1.975 5.168 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.978 -0.279 2.646 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.369 0.237 4.274 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.618 -0.723 2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.640 0.838 5.840 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.285 -0.032 2.350 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.309 1.530 6.184 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.374 1.100 4.436 1.00 0.00 H new ATOM 295 N THR A 23 -7.375 -1.591 4.394 1.00 0.00 N ATOM 296 CA THR A 23 -8.788 -1.858 4.153 1.00 0.00 C ATOM 297 C THR A 23 -9.478 -0.649 3.532 1.00 0.00 C ATOM 298 O THR A 23 -10.441 -0.792 2.780 1.00 0.00 O ATOM 299 CB THR A 23 -9.518 -2.238 5.455 1.00 0.00 C ATOM 300 OG1 THR A 23 -9.407 -1.175 6.407 1.00 0.00 O ATOM 301 CG2 THR A 23 -8.940 -3.516 6.045 1.00 0.00 C ATOM 0 H THR A 23 -7.195 -0.872 5.095 1.00 0.00 H new ATOM 0 HA THR A 23 -8.837 -2.697 3.459 1.00 0.00 H new ATOM 0 HB THR A 23 -10.569 -2.407 5.221 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.875 -1.424 7.231 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.471 -3.765 6.964 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.052 -4.330 5.329 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.883 -3.369 6.265 1.00 0.00 H new ATOM 309 N GLN A 24 -8.978 0.540 3.851 1.00 0.00 N ATOM 310 CA GLN A 24 -9.547 1.775 3.323 1.00 0.00 C ATOM 311 C GLN A 24 -8.489 2.594 2.593 1.00 0.00 C ATOM 312 O GLN A 24 -7.386 2.795 3.100 1.00 0.00 O ATOM 313 CB GLN A 24 -10.160 2.603 4.454 1.00 0.00 C ATOM 314 CG GLN A 24 -10.269 4.085 4.132 1.00 0.00 C ATOM 315 CD GLN A 24 -11.445 4.747 4.822 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.904 4.288 5.869 1.00 0.00 O ATOM 317 NE2 GLN A 24 -11.941 5.831 4.238 1.00 0.00 N ATOM 0 H GLN A 24 -8.180 0.675 4.472 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.329 1.510 2.611 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.153 2.215 4.680 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.556 2.478 5.353 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.348 4.586 4.430 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.366 4.212 3.054 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.530 6.177 3.371 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.733 6.318 4.656 1.00 0.00 H new ATOM 326 N ASN A 25 -8.831 3.064 1.397 1.00 0.00 N ATOM 327 CA ASN A 25 -7.910 3.861 0.596 1.00 0.00 C ATOM 328 C ASN A 25 -7.167 4.871 1.466 1.00 0.00 C ATOM 329 O ASN A 25 -5.936 4.887 1.503 1.00 0.00 O ATOM 330 CB ASN A 25 -8.666 4.589 -0.517 1.00 0.00 C ATOM 331 CG ASN A 25 -8.017 5.907 -0.891 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.023 5.938 -1.617 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.577 7.004 -0.396 1.00 0.00 N ATOM 0 H ASN A 25 -9.740 2.906 0.962 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.180 3.186 0.148 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.715 3.949 -1.398 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.692 4.770 -0.197 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.184 7.920 -0.613 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.400 6.931 0.202 1.00 0.00 H new ATOM 340 N SER A 26 -7.923 5.712 2.164 1.00 0.00 N ATOM 341 CA SER A 26 -7.337 6.727 3.031 1.00 0.00 C ATOM 342 C SER A 26 -6.194 6.143 3.856 1.00 0.00 C ATOM 343 O SER A 26 -5.132 6.753 3.986 1.00 0.00 O ATOM 344 CB SER A 26 -8.403 7.313 3.959 1.00 0.00 C ATOM 345 OG SER A 26 -9.404 7.993 3.221 1.00 0.00 O ATOM 0 H SER A 26 -8.943 5.711 2.146 1.00 0.00 H new ATOM 0 HA SER A 26 -6.938 7.521 2.400 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.858 6.515 4.545 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.937 8.001 4.665 1.00 0.00 H new ATOM 0 HG SER A 26 -10.074 8.357 3.837 1.00 0.00 H new ATOM 351 N HIS A 27 -6.420 4.958 4.413 1.00 0.00 N ATOM 352 CA HIS A 27 -5.410 4.290 5.225 1.00 0.00 C ATOM 353 C HIS A 27 -4.192 3.922 4.384 1.00 0.00 C ATOM 354 O HIS A 27 -3.061 3.929 4.873 1.00 0.00 O ATOM 355 CB HIS A 27 -5.995 3.034 5.873 1.00 0.00 C ATOM 356 CG HIS A 27 -7.299 3.271 6.570 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.075 2.253 7.081 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.962 4.420 6.840 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.160 2.764 7.635 1.00 0.00 C ATOM 360 NE2 HIS A 27 -9.116 4.078 7.502 1.00 0.00 N ATOM 0 H HIS A 27 -7.294 4.441 4.317 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.094 4.980 6.007 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.135 2.272 5.107 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.276 2.637 6.590 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.643 5.419 6.583 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.949 2.203 8.115 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.824 4.732 7.836 1.00 0.00 H new ATOM 368 N LEU A 28 -4.429 3.601 3.117 1.00 0.00 N ATOM 369 CA LEU A 28 -3.351 3.230 2.207 1.00 0.00 C ATOM 370 C LEU A 28 -2.669 4.470 1.636 1.00 0.00 C ATOM 371 O LEU A 28 -1.495 4.723 1.905 1.00 0.00 O ATOM 372 CB LEU A 28 -3.893 2.363 1.069 1.00 0.00 C ATOM 373 CG LEU A 28 -3.029 2.290 -0.190 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.752 1.510 0.084 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.806 1.659 -1.335 1.00 0.00 C ATOM 0 H LEU A 28 -5.358 3.590 2.696 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.613 2.659 2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.035 1.351 1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.877 2.740 0.789 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.756 3.305 -0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.149 1.468 -0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.186 2.005 0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.005 0.497 0.399 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.175 1.616 -2.223 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.110 0.650 -1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.691 2.259 -1.548 1.00 0.00 H new ATOM 387 N ALA A 29 -3.414 5.239 0.849 1.00 0.00 N ATOM 388 CA ALA A 29 -2.883 6.454 0.244 1.00 0.00 C ATOM 389 C ALA A 29 -2.014 7.225 1.232 1.00 0.00 C ATOM 390 O ALA A 29 -0.889 7.611 0.915 1.00 0.00 O ATOM 391 CB ALA A 29 -4.018 7.333 -0.260 1.00 0.00 C ATOM 0 H ALA A 29 -4.387 5.042 0.616 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.258 6.166 -0.601 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.606 8.237 -0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.597 6.788 -1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.665 7.605 0.574 1.00 0.00 H new ATOM 397 N ARG A 30 -2.543 7.445 2.431 1.00 0.00 N ATOM 398 CA ARG A 30 -1.816 8.172 3.465 1.00 0.00 C ATOM 399 C ARG A 30 -0.458 7.528 3.729 1.00 0.00 C ATOM 400 O ARG A 30 0.550 8.219 3.879 1.00 0.00 O ATOM 401 CB ARG A 30 -2.632 8.214 4.759 1.00 0.00 C ATOM 402 CG ARG A 30 -2.507 6.954 5.599 1.00 0.00 C ATOM 403 CD ARG A 30 -3.342 7.045 6.867 1.00 0.00 C ATOM 404 NE ARG A 30 -3.009 8.227 7.658 1.00 0.00 N ATOM 405 CZ ARG A 30 -3.440 8.426 8.899 1.00 0.00 C ATOM 406 NH1 ARG A 30 -4.217 7.527 9.487 1.00 0.00 N ATOM 407 NH2 ARG A 30 -3.094 9.527 9.554 1.00 0.00 N ATOM 0 H ARG A 30 -3.472 7.130 2.711 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.654 9.191 3.112 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.311 9.070 5.353 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.682 8.373 4.512 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.826 6.092 5.013 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.461 6.792 5.861 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.399 7.071 6.604 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.186 6.150 7.469 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.413 8.938 7.235 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.486 6.680 8.987 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.546 7.683 10.440 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.497 10.221 9.105 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.425 9.679 10.507 1.00 0.00 H new ATOM 421 N HIS A 31 -0.439 6.200 3.786 1.00 0.00 N ATOM 422 CA HIS A 31 0.795 5.463 4.032 1.00 0.00 C ATOM 423 C HIS A 31 1.818 5.733 2.932 1.00 0.00 C ATOM 424 O HIS A 31 3.005 5.908 3.206 1.00 0.00 O ATOM 425 CB HIS A 31 0.509 3.963 4.121 1.00 0.00 C ATOM 426 CG HIS A 31 1.692 3.107 3.790 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.629 2.723 4.727 1.00 0.00 N ATOM 428 CD2 HIS A 31 2.089 2.559 2.618 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.550 1.977 4.145 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.246 1.861 2.865 1.00 0.00 N ATOM 0 H HIS A 31 -1.264 5.613 3.665 1.00 0.00 H new ATOM 0 HA HIS A 31 1.209 5.804 4.981 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.170 3.725 5.129 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.308 3.717 3.443 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.613 2.976 5.715 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.589 2.653 1.665 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.407 1.536 4.633 1.00 0.00 H new ATOM 438 N ARG A 32 1.349 5.765 1.689 1.00 0.00 N ATOM 439 CA ARG A 32 2.223 6.012 0.549 1.00 0.00 C ATOM 440 C ARG A 32 3.106 7.231 0.795 1.00 0.00 C ATOM 441 O ARG A 32 4.130 7.412 0.137 1.00 0.00 O ATOM 442 CB ARG A 32 1.395 6.216 -0.721 1.00 0.00 C ATOM 443 CG ARG A 32 0.417 5.086 -0.999 1.00 0.00 C ATOM 444 CD ARG A 32 1.052 3.998 -1.850 1.00 0.00 C ATOM 445 NE ARG A 32 1.650 4.535 -3.070 1.00 0.00 N ATOM 446 CZ ARG A 32 2.586 3.903 -3.769 1.00 0.00 C ATOM 447 NH1 ARG A 32 3.029 2.718 -3.372 1.00 0.00 N ATOM 448 NH2 ARG A 32 3.080 4.457 -4.869 1.00 0.00 N ATOM 0 H ARG A 32 0.369 5.623 1.446 1.00 0.00 H new ATOM 0 HA ARG A 32 2.865 5.140 0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.842 7.151 -0.637 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.069 6.319 -1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.075 4.659 -0.056 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.462 5.481 -1.508 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.816 3.483 -1.268 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.297 3.257 -2.112 1.00 0.00 H new ATOM 0 HE ARG A 32 1.331 5.445 -3.403 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.651 2.289 -2.527 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.748 2.235 -3.911 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.741 5.368 -5.178 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.799 3.972 -5.406 1.00 0.00 H new ATOM 462 N GLY A 33 2.702 8.066 1.748 1.00 0.00 N ATOM 463 CA GLY A 33 3.467 9.258 2.064 1.00 0.00 C ATOM 464 C GLY A 33 4.876 8.938 2.521 1.00 0.00 C ATOM 465 O GLY A 33 5.793 9.740 2.337 1.00 0.00 O ATOM 0 H GLY A 33 1.858 7.938 2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.511 9.902 1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.954 9.819 2.845 1.00 0.00 H new ATOM 469 N ILE A 34 5.050 7.765 3.120 1.00 0.00 N ATOM 470 CA ILE A 34 6.358 7.342 3.605 1.00 0.00 C ATOM 471 C ILE A 34 7.310 7.061 2.447 1.00 0.00 C ATOM 472 O ILE A 34 8.528 7.027 2.624 1.00 0.00 O ATOM 473 CB ILE A 34 6.252 6.082 4.485 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.978 4.851 3.619 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.159 6.256 5.529 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.057 3.546 4.381 1.00 0.00 C ATOM 0 H ILE A 34 4.302 7.091 3.281 1.00 0.00 H new ATOM 0 HA ILE A 34 6.752 8.162 4.205 1.00 0.00 H new ATOM 0 HB ILE A 34 7.201 5.936 5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.987 4.943 3.174 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.695 4.827 2.798 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.096 5.358 6.143 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.393 7.112 6.162 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.204 6.423 5.031 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.852 2.717 3.704 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.055 3.431 4.804 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.321 3.549 5.185 1.00 0.00 H new ATOM 488 N HIS A 35 6.746 6.861 1.260 1.00 0.00 N ATOM 489 CA HIS A 35 7.544 6.585 0.071 1.00 0.00 C ATOM 490 C HIS A 35 7.688 7.837 -0.789 1.00 0.00 C ATOM 491 O HIS A 35 8.765 8.122 -1.315 1.00 0.00 O ATOM 492 CB HIS A 35 6.908 5.461 -0.747 1.00 0.00 C ATOM 493 CG HIS A 35 6.686 4.203 0.036 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.716 3.436 0.537 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.542 3.580 0.404 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.216 2.395 1.178 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.898 2.459 1.113 1.00 0.00 N ATOM 0 H HIS A 35 5.740 6.885 1.096 1.00 0.00 H new ATOM 0 HA HIS A 35 8.536 6.271 0.395 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.953 5.806 -1.143 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.546 5.239 -1.602 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.709 3.641 0.429 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.536 3.904 0.181 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.787 1.623 1.671 1.00 0.00 H new