USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 125 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: E 3 CYS SG : rot 180:sc= 0.137 USER MOD Set 1.2: E 5 ASN : amide:sc= -3.6 K(o=-3.9,f=-0.96) USER MOD Set 1.3: E 6 CYS SG : rot -42:sc= 0.524 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.184 K(o=-3.9,f=-5.1) USER MOD Set 1.5: E 16 CYS SG : rot 63:sc= -0.787 USER MOD Single : E 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : E 15 ASN : amide:sc= -0.963 K(o=-0.96,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.197 -3.323 5.190 1.00 0.00 N ATOM 177 CA LYS E 2 4.034 -2.471 4.984 1.00 0.00 C ATOM 178 C LYS E 2 4.255 -1.527 3.811 1.00 0.00 C ATOM 179 O LYS E 2 5.287 -0.869 3.695 1.00 0.00 O ATOM 180 CB LYS E 2 3.682 -1.664 6.232 1.00 0.00 C ATOM 181 CG LYS E 2 4.819 -0.784 6.751 1.00 0.00 C ATOM 182 CD LYS E 2 4.511 0.700 6.660 1.00 0.00 C ATOM 183 CE LYS E 2 3.411 1.155 7.533 1.00 0.00 C ATOM 184 NZ LYS E 2 3.766 2.369 8.278 1.00 0.00 N ATOM 0 HA LYS E 2 3.196 -3.133 4.764 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.821 -1.033 6.012 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.380 -2.351 7.022 1.00 0.00 H new ATOM 0 HG2 LYS E 2 5.026 -1.043 7.789 1.00 0.00 H new ATOM 0 HG3 LYS E 2 5.724 -0.997 6.182 1.00 0.00 H new ATOM 0 HD2 LYS E 2 5.412 1.260 6.911 1.00 0.00 H new ATOM 0 HD3 LYS E 2 4.262 0.943 5.627 1.00 0.00 H new ATOM 0 HE2 LYS E 2 2.524 1.347 6.929 1.00 0.00 H new ATOM 0 HE3 LYS E 2 3.153 0.362 8.235 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 2.966 2.654 8.878 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 4.597 2.180 8.875 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 3.987 3.134 7.609 1.00 0.00 H new ATOM 198 N CYS E 3 3.225 -1.395 2.985 1.00 0.00 N ATOM 199 CA CYS E 3 3.178 -0.350 1.962 1.00 0.00 C ATOM 200 C CYS E 3 3.252 1.028 2.613 1.00 0.00 C ATOM 201 O CYS E 3 2.351 1.400 3.375 1.00 0.00 O ATOM 202 CB CYS E 3 1.898 -0.513 1.137 1.00 0.00 C ATOM 203 SG CYS E 3 1.790 0.501 -0.347 1.00 0.00 S ATOM 0 H CYS E 3 2.405 -2.001 3.002 1.00 0.00 H new ATOM 0 HA CYS E 3 4.035 -0.444 1.295 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.806 -1.560 0.847 1.00 0.00 H new ATOM 0 HB3 CYS E 3 1.045 -0.283 1.775 1.00 0.00 H new ATOM 0 HG CYS E 3 0.667 0.261 -0.956 1.00 0.00 H new ATOM 208 N PHE E 4 4.062 1.899 2.002 1.00 0.00 N ATOM 209 CA PHE E 4 4.148 3.280 2.435 1.00 0.00 C ATOM 210 C PHE E 4 3.409 4.209 1.481 1.00 0.00 C ATOM 211 O PHE E 4 3.203 5.388 1.773 1.00 0.00 O ATOM 212 CB PHE E 4 5.574 3.819 2.649 1.00 0.00 C ATOM 213 CG PHE E 4 6.538 2.793 3.189 1.00 0.00 C ATOM 214 CD1 PHE E 4 6.148 1.788 4.082 1.00 0.00 C ATOM 215 CD2 PHE E 4 7.901 3.079 3.044 1.00 0.00 C ATOM 216 CE1 PHE E 4 7.103 0.996 4.725 1.00 0.00 C ATOM 217 CE2 PHE E 4 8.861 2.344 3.717 1.00 0.00 C ATOM 218 CZ PHE E 4 8.465 1.299 4.556 1.00 0.00 C ATOM 0 H PHE E 4 4.661 1.665 1.211 1.00 0.00 H new ATOM 0 HA PHE E 4 3.672 3.270 3.415 1.00 0.00 H new ATOM 0 HB2 PHE E 4 5.955 4.198 1.701 1.00 0.00 H new ATOM 0 HB3 PHE E 4 5.534 4.663 3.337 1.00 0.00 H new ATOM 0 HD1 PHE E 4 5.098 1.623 4.276 1.00 0.00 H new ATOM 0 HD2 PHE E 4 8.208 3.887 2.396 1.00 0.00 H new ATOM 0 HE1 PHE E 4 6.799 0.164 5.342 1.00 0.00 H new ATOM 0 HE2 PHE E 4 9.909 2.576 3.595 1.00 0.00 H new ATOM 0 HZ PHE E 4 9.212 0.720 5.079 1.00 0.00 H new ATOM 228 N ASN E 5 3.106 3.695 0.295 1.00 0.00 N ATOM 229 CA ASN E 5 2.373 4.461 -0.704 1.00 0.00 C ATOM 230 C ASN E 5 0.994 4.853 -0.159 1.00 0.00 C ATOM 231 O ASN E 5 0.693 6.042 -0.040 1.00 0.00 O ATOM 232 CB ASN E 5 2.294 3.698 -2.029 1.00 0.00 C ATOM 233 CG ASN E 5 1.667 4.502 -3.149 1.00 0.00 C ATOM 234 OD1 ASN E 5 2.352 4.895 -4.107 1.00 0.00 O ATOM 235 ND2 ASN E 5 0.402 4.884 -2.962 1.00 0.00 N ATOM 0 H ASN E 5 3.357 2.751 0.002 1.00 0.00 H new ATOM 0 HA ASN E 5 2.911 5.385 -0.915 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.298 3.396 -2.326 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.718 2.785 -1.880 1.00 0.00 H new ATOM 0 HD21 ASN E 5 -0.040 5.525 -3.621 1.00 0.00 H new ATOM 0 HD22 ASN E 5 -0.123 4.535 -2.160 1.00 0.00 H new ATOM 242 N CYS E 6 0.411 3.895 0.574 1.00 0.00 N ATOM 243 CA CYS E 6 -0.815 4.154 1.310 1.00 0.00 C ATOM 244 C CYS E 6 -0.561 4.135 2.814 1.00 0.00 C ATOM 245 O CYS E 6 -1.185 4.887 3.567 1.00 0.00 O ATOM 246 CB CYS E 6 -1.930 3.194 0.912 1.00 0.00 C ATOM 247 SG CYS E 6 -1.504 1.442 1.047 1.00 0.00 S ATOM 0 H CYS E 6 0.771 2.945 0.667 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.155 5.155 1.044 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.801 3.391 1.537 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.222 3.405 -0.117 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.298 1.253 0.601 1.00 0.00 H new ATOM 252 N GLY E 7 0.091 3.060 3.260 1.00 0.00 N ATOM 253 CA GLY E 7 0.341 2.863 4.680 1.00 0.00 C ATOM 254 C GLY E 7 -0.405 1.641 5.197 1.00 0.00 C ATOM 255 O GLY E 7 -0.455 1.387 6.400 1.00 0.00 O ATOM 0 H GLY E 7 0.452 2.319 2.659 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.410 2.741 4.852 1.00 0.00 H new ATOM 0 HA3 GLY E 7 0.028 3.747 5.235 1.00 0.00 H new ATOM 259 N LYS E 8 -0.897 0.831 4.263 1.00 0.00 N ATOM 260 CA LYS E 8 -1.495 -0.451 4.609 1.00 0.00 C ATOM 261 C LYS E 8 -0.502 -1.584 4.363 1.00 0.00 C ATOM 262 O LYS E 8 0.608 -1.349 3.877 1.00 0.00 O ATOM 263 CB LYS E 8 -2.768 -0.723 3.807 1.00 0.00 C ATOM 264 CG LYS E 8 -4.006 -0.003 4.347 1.00 0.00 C ATOM 265 CD LYS E 8 -5.294 -0.761 4.091 1.00 0.00 C ATOM 266 CE LYS E 8 -6.399 -0.430 5.011 1.00 0.00 C ATOM 267 NZ LYS E 8 -6.972 -1.626 5.641 1.00 0.00 N ATOM 0 H LYS E 8 -0.893 1.041 3.265 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.757 -0.405 5.666 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.606 -0.420 2.773 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -2.958 -1.796 3.799 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.890 0.152 5.420 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -4.074 0.983 3.888 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.619 -0.563 3.069 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.090 -1.830 4.160 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -6.036 0.247 5.784 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -7.179 0.100 4.464 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -7.744 -1.346 6.279 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.343 -2.262 4.906 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -6.235 -2.119 6.185 1.00 0.00 H new ATOM 281 N GLU E 9 -0.800 -2.739 4.950 1.00 0.00 N ATOM 282 CA GLU E 9 0.175 -3.818 5.054 1.00 0.00 C ATOM 283 C GLU E 9 0.077 -4.738 3.838 1.00 0.00 C ATOM 284 O GLU E 9 -1.014 -5.189 3.481 1.00 0.00 O ATOM 285 CB GLU E 9 -0.119 -4.581 6.351 1.00 0.00 C ATOM 286 CG GLU E 9 0.311 -5.906 6.625 1.00 0.00 C ATOM 287 CD GLU E 9 0.441 -6.300 8.066 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.667 -6.551 8.588 1.00 0.00 O ATOM 289 OE2 GLU E 9 1.505 -6.445 8.642 1.00 0.00 O ATOM 0 H GLU E 9 -1.709 -2.951 5.361 1.00 0.00 H new ATOM 0 HA GLU E 9 1.191 -3.423 5.077 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.275 -3.964 7.159 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.204 -4.589 6.456 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.388 -6.593 6.149 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.279 -6.053 6.146 1.00 0.00 H new ATOM 296 N GLY E 10 1.235 -5.226 3.400 1.00 0.00 N ATOM 297 CA GLY E 10 1.291 -6.355 2.479 1.00 0.00 C ATOM 298 C GLY E 10 1.959 -5.942 1.171 1.00 0.00 C ATOM 299 O GLY E 10 2.940 -6.555 0.747 1.00 0.00 O ATOM 0 H GLY E 10 2.147 -4.856 3.669 1.00 0.00 H new ATOM 0 HA2 GLY E 10 1.845 -7.176 2.934 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.284 -6.721 2.281 1.00 0.00 H new ATOM 303 N HIS E 11 1.259 -5.097 0.417 1.00 0.00 N ATOM 304 CA HIS E 11 1.605 -4.849 -0.978 1.00 0.00 C ATOM 305 C HIS E 11 2.604 -3.703 -1.080 1.00 0.00 C ATOM 306 O HIS E 11 3.130 -3.229 -0.072 1.00 0.00 O ATOM 307 CB HIS E 11 0.382 -4.553 -1.879 1.00 0.00 C ATOM 308 CG HIS E 11 -0.333 -3.289 -1.497 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.360 -3.226 -0.590 1.00 0.00 N ATOM 310 CD2 HIS E 11 0.005 -2.001 -1.766 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.620 -1.958 -0.312 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.784 -1.196 -0.984 1.00 0.00 N ATOM 0 H HIS E 11 0.449 -4.573 0.750 1.00 0.00 H new ATOM 0 HA HIS E 11 2.050 -5.774 -1.346 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.710 -4.480 -2.916 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.315 -5.389 -1.824 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.847 -4.029 -0.192 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.757 -1.671 -2.467 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.392 -1.607 0.357 1.00 0.00 H new ATOM 320 N ILE E 12 2.974 -3.370 -2.314 1.00 0.00 N ATOM 321 CA ILE E 12 4.125 -2.505 -2.552 1.00 0.00 C ATOM 322 C ILE E 12 3.673 -1.142 -3.057 1.00 0.00 C ATOM 323 O ILE E 12 2.744 -1.018 -3.858 1.00 0.00 O ATOM 324 CB ILE E 12 5.130 -3.199 -3.546 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.496 -2.474 -3.482 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.580 -3.291 -4.985 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.583 -1.165 -4.301 1.00 0.00 C ATOM 0 H ILE E 12 2.497 -3.684 -3.159 1.00 0.00 H new ATOM 0 HA ILE E 12 4.651 -2.343 -1.611 1.00 0.00 H new ATOM 0 HB ILE E 12 5.266 -4.233 -3.230 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.721 -2.248 -2.440 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.269 -3.157 -3.834 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.316 -3.778 -5.625 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.657 -3.871 -4.985 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.378 -2.288 -5.362 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.578 -0.733 -4.192 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.394 -1.381 -5.353 1.00 0.00 H new ATOM 0 HD13 ILE E 12 5.838 -0.458 -3.936 1.00 0.00 H new ATOM 339 N ALA E 13 4.481 -0.141 -2.759 1.00 0.00 N ATOM 340 CA ALA E 13 4.126 1.253 -3.023 1.00 0.00 C ATOM 341 C ALA E 13 3.882 1.487 -4.497 1.00 0.00 C ATOM 342 O ALA E 13 2.784 1.858 -4.919 1.00 0.00 O ATOM 343 CB ALA E 13 5.301 2.099 -2.506 1.00 0.00 C ATOM 0 H ALA E 13 5.398 -0.264 -2.329 1.00 0.00 H new ATOM 0 HA ALA E 13 3.198 1.525 -2.520 1.00 0.00 H new ATOM 0 HB1 ALA E 13 5.092 3.155 -2.677 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.434 1.923 -1.438 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.212 1.819 -3.036 1.00 0.00 H new ATOM 349 N ARG E 14 4.882 1.132 -5.313 1.00 0.00 N ATOM 350 CA ARG E 14 4.844 1.493 -6.731 1.00 0.00 C ATOM 351 C ARG E 14 3.650 0.845 -7.415 1.00 0.00 C ATOM 352 O ARG E 14 3.217 1.260 -8.489 1.00 0.00 O ATOM 353 CB ARG E 14 6.139 1.094 -7.445 1.00 0.00 C ATOM 354 CG ARG E 14 6.273 1.631 -8.864 1.00 0.00 C ATOM 355 CD ARG E 14 6.339 0.529 -9.867 1.00 0.00 C ATOM 356 NE ARG E 14 5.020 0.135 -10.338 1.00 0.00 N ATOM 357 CZ ARG E 14 4.240 0.931 -11.074 1.00 0.00 C ATOM 358 NH1 ARG E 14 4.508 2.227 -11.213 1.00 0.00 N ATOM 359 NH2 ARG E 14 3.089 0.453 -11.548 1.00 0.00 N ATOM 0 H ARG E 14 5.708 0.608 -5.023 1.00 0.00 H new ATOM 0 HA ARG E 14 4.744 2.577 -6.792 1.00 0.00 H new ATOM 0 HB2 ARG E 14 6.986 1.446 -6.856 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.201 0.006 -7.475 1.00 0.00 H new ATOM 0 HG2 ARG E 14 5.425 2.278 -9.090 1.00 0.00 H new ATOM 0 HG3 ARG E 14 7.171 2.244 -8.938 1.00 0.00 H new ATOM 0 HD2 ARG E 14 6.946 0.847 -10.715 1.00 0.00 H new ATOM 0 HD3 ARG E 14 6.838 -0.333 -9.425 1.00 0.00 H new ATOM 0 HE ARG E 14 4.675 -0.793 -10.095 1.00 0.00 H new ATOM 0 HH11 ARG E 14 5.323 2.631 -10.752 1.00 0.00 H new ATOM 0 HH12 ARG E 14 3.898 2.816 -11.780 1.00 0.00 H new ATOM 0 HH21 ARG E 14 2.815 -0.509 -11.347 1.00 0.00 H new ATOM 0 HH22 ARG E 14 2.483 1.049 -12.112 1.00 0.00 H new ATOM 373 N ASN E 15 3.062 -0.122 -6.724 1.00 0.00 N ATOM 374 CA ASN E 15 1.978 -0.924 -7.311 1.00 0.00 C ATOM 375 C ASN E 15 0.661 -0.575 -6.651 1.00 0.00 C ATOM 376 O ASN E 15 -0.335 -1.296 -6.766 1.00 0.00 O ATOM 377 CB ASN E 15 2.392 -2.377 -7.396 1.00 0.00 C ATOM 378 CG ASN E 15 1.485 -3.420 -6.800 1.00 0.00 C ATOM 379 OD1 ASN E 15 0.980 -4.311 -7.507 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.273 -3.350 -5.484 1.00 0.00 N ATOM 0 H ASN E 15 3.308 -0.374 -5.767 1.00 0.00 H new ATOM 0 HA ASN E 15 1.789 -0.677 -8.356 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.530 -2.621 -8.449 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.366 -2.472 -6.917 1.00 0.00 H new ATOM 0 HD21 ASN E 15 0.680 -4.042 -5.025 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.704 -2.605 -4.937 1.00 0.00 H new ATOM 387 N CYS E 16 0.631 0.564 -5.968 1.00 0.00 N ATOM 388 CA CYS E 16 -0.432 0.833 -4.990 1.00 0.00 C ATOM 389 C CYS E 16 -1.708 1.237 -5.717 1.00 0.00 C ATOM 390 O CYS E 16 -1.729 2.227 -6.454 1.00 0.00 O ATOM 391 CB CYS E 16 0.047 1.899 -4.008 1.00 0.00 C ATOM 392 SG CYS E 16 -1.027 2.202 -2.595 1.00 0.00 S ATOM 0 H CYS E 16 1.318 1.311 -6.067 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.661 -0.064 -4.416 1.00 0.00 H new ATOM 0 HB2 CYS E 16 1.030 1.609 -3.637 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.174 2.835 -4.551 1.00 0.00 H new ATOM 0 HG CYS E 16 -1.100 1.127 -1.867 1.00 0.00 H new ATOM 397 N ARG E 17 -2.818 0.623 -5.310 1.00 0.00 N ATOM 398 CA ARG E 17 -4.143 1.138 -5.642 1.00 0.00 C ATOM 399 C ARG E 17 -4.558 2.207 -4.636 1.00 0.00 C ATOM 400 O ARG E 17 -5.361 3.089 -4.948 1.00 0.00 O ATOM 401 CB ARG E 17 -5.191 0.018 -5.672 1.00 0.00 C ATOM 402 CG ARG E 17 -6.608 0.479 -5.983 1.00 0.00 C ATOM 403 CD ARG E 17 -7.403 0.696 -4.740 1.00 0.00 C ATOM 404 NE ARG E 17 -8.130 -0.501 -4.339 1.00 0.00 N ATOM 405 CZ ARG E 17 -9.075 -0.500 -3.399 1.00 0.00 C ATOM 406 NH1 ARG E 17 -9.561 0.632 -2.901 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.583 -1.663 -2.986 1.00 0.00 N ATOM 0 H ARG E 17 -2.825 -0.230 -4.751 1.00 0.00 H new ATOM 0 HA ARG E 17 -4.088 1.577 -6.638 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -4.892 -0.720 -6.416 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -5.192 -0.486 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -6.572 1.404 -6.558 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -7.104 -0.265 -6.607 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -6.737 1.003 -3.933 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -8.108 1.512 -4.899 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.905 -1.383 -4.800 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -9.211 1.529 -3.238 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -10.284 0.604 -2.182 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.248 -2.538 -3.389 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -10.307 -1.677 -2.267 1.00 0.00 H new ATOM 421 N ALA E 18 -4.201 1.971 -3.377 1.00 0.00 N ATOM 422 CA ALA E 18 -4.721 2.766 -2.272 1.00 0.00 C ATOM 423 C ALA E 18 -6.239 2.627 -2.188 1.00 0.00 C ATOM 424 O ALA E 18 -6.959 3.370 -2.873 1.00 0.00 O ATOM 425 CB ALA E 18 -4.311 4.226 -2.432 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.740 1.945 -1.281 1.00 0.00 O ATOM 0 H ALA E 18 -3.553 1.235 -3.098 1.00 0.00 H new ATOM 0 HA ALA E 18 -4.296 2.396 -1.339 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -4.706 4.808 -1.600 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -3.224 4.300 -2.442 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -4.710 4.615 -3.369 1.00 0.00 H new