USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=5 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 178:sc= 0.0546 USER MOD Set 1.2: E 5 ASN :FLIP amide:sc= -1.4 F(o=-4.9,f=-0.26) USER MOD Set 1.3: E 6 CYS SG : rot -48:sc= 0.00774 USER MOD Set 1.4: E 11 HIS : no HE2:sc= -0.362 K(o=-0.26,f=-3.7) USER MOD Set 1.5: E 16 CYS SG : rot -146:sc= 1.44 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= -0.289 X(o=-0.29,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 176 N LYS E 2 5.106 -3.237 5.333 1.00 0.00 N ATOM 177 CA LYS E 2 3.881 -2.528 4.983 1.00 0.00 C ATOM 178 C LYS E 2 4.110 -1.622 3.779 1.00 0.00 C ATOM 179 O LYS E 2 5.147 -0.966 3.667 1.00 0.00 O ATOM 180 CB LYS E 2 3.343 -1.701 6.147 1.00 0.00 C ATOM 181 CG LYS E 2 4.255 -0.551 6.578 1.00 0.00 C ATOM 182 CD LYS E 2 3.491 0.704 6.955 1.00 0.00 C ATOM 183 CE LYS E 2 3.852 1.276 8.265 1.00 0.00 C ATOM 184 NZ LYS E 2 3.082 2.490 8.569 1.00 0.00 N ATOM 0 HA LYS E 2 3.138 -3.286 4.735 1.00 0.00 H new ATOM 0 HB2 LYS E 2 2.371 -1.293 5.869 1.00 0.00 H new ATOM 0 HB3 LYS E 2 3.180 -2.359 7.000 1.00 0.00 H new ATOM 0 HG2 LYS E 2 4.857 -0.872 7.428 1.00 0.00 H new ATOM 0 HG3 LYS E 2 4.946 -0.319 5.767 1.00 0.00 H new ATOM 0 HD2 LYS E 2 3.657 1.459 6.186 1.00 0.00 H new ATOM 0 HD3 LYS E 2 2.425 0.478 6.954 1.00 0.00 H new ATOM 0 HE2 LYS E 2 3.680 0.533 9.044 1.00 0.00 H new ATOM 0 HE3 LYS E 2 4.917 1.510 8.277 1.00 0.00 H new ATOM 0 HZ1 LYS E 2 3.368 2.859 9.499 1.00 0.00 H new ATOM 0 HZ2 LYS E 2 3.265 3.209 7.840 1.00 0.00 H new ATOM 0 HZ3 LYS E 2 2.067 2.263 8.584 1.00 0.00 H new ATOM 198 N CYS E 3 3.052 -1.435 3.001 1.00 0.00 N ATOM 199 CA CYS E 3 3.027 -0.392 1.975 1.00 0.00 C ATOM 200 C CYS E 3 3.177 0.982 2.630 1.00 0.00 C ATOM 201 O CYS E 3 2.277 1.418 3.359 1.00 0.00 O ATOM 202 CB CYS E 3 1.742 -0.494 1.160 1.00 0.00 C ATOM 203 SG CYS E 3 1.666 0.543 -0.317 1.00 0.00 S ATOM 0 H CYS E 3 2.198 -1.990 3.058 1.00 0.00 H new ATOM 0 HA CYS E 3 3.864 -0.529 1.290 1.00 0.00 H new ATOM 0 HB2 CYS E 3 1.606 -1.533 0.859 1.00 0.00 H new ATOM 0 HB3 CYS E 3 0.903 -0.236 1.806 1.00 0.00 H new ATOM 0 HG CYS E 3 0.542 0.335 -0.936 1.00 0.00 H new ATOM 208 N PHE E 4 4.012 1.809 1.986 1.00 0.00 N ATOM 209 CA PHE E 4 4.197 3.181 2.425 1.00 0.00 C ATOM 210 C PHE E 4 3.679 4.177 1.401 1.00 0.00 C ATOM 211 O PHE E 4 3.613 5.380 1.664 1.00 0.00 O ATOM 212 CB PHE E 4 5.675 3.527 2.761 1.00 0.00 C ATOM 213 CG PHE E 4 5.817 4.144 4.124 1.00 0.00 C ATOM 214 CD1 PHE E 4 5.262 5.377 4.466 1.00 0.00 C ATOM 215 CD2 PHE E 4 6.494 3.402 5.094 1.00 0.00 C ATOM 216 CE1 PHE E 4 5.378 5.872 5.769 1.00 0.00 C ATOM 217 CE2 PHE E 4 6.610 3.867 6.394 1.00 0.00 C ATOM 218 CZ PHE E 4 6.031 5.091 6.739 1.00 0.00 C ATOM 0 H PHE E 4 4.561 1.546 1.168 1.00 0.00 H new ATOM 0 HA PHE E 4 3.615 3.261 3.343 1.00 0.00 H new ATOM 0 HB2 PHE E 4 6.279 2.621 2.709 1.00 0.00 H new ATOM 0 HB3 PHE E 4 6.065 4.214 2.010 1.00 0.00 H new ATOM 0 HD1 PHE E 4 4.738 5.954 3.718 1.00 0.00 H new ATOM 0 HD2 PHE E 4 6.933 2.452 4.827 1.00 0.00 H new ATOM 0 HE1 PHE E 4 4.972 6.839 6.026 1.00 0.00 H new ATOM 0 HE2 PHE E 4 7.143 3.289 7.134 1.00 0.00 H new ATOM 0 HZ PHE E 4 6.085 5.440 7.760 1.00 0.00 H new ATOM 228 N ASN E 5 3.222 3.665 0.264 1.00 0.00 N ATOM 229 CA ASN E 5 2.432 4.470 -0.667 1.00 0.00 C ATOM 230 C ASN E 5 1.135 4.916 -0.008 1.00 0.00 C ATOM 231 O ASN E 5 0.841 6.107 0.081 1.00 0.00 O ATOM 232 CB ASN E 5 2.242 3.743 -1.998 1.00 0.00 C ATOM 233 CG ASN E 5 1.545 4.589 -3.047 1.00 0.00 C ATOM 234 OD1 ASN E 5 0.314 5.004 -2.737 1.00 0.00 O flip ATOM 235 ND2 ASN E 5 2.161 4.998 -4.043 1.00 0.00 N flip ATOM 0 H ASN E 5 3.382 2.703 -0.036 1.00 0.00 H new ATOM 0 HA ASN E 5 2.975 5.382 -0.914 1.00 0.00 H new ATOM 0 HB2 ASN E 5 3.216 3.434 -2.378 1.00 0.00 H new ATOM 0 HB3 ASN E 5 1.663 2.835 -1.829 1.00 0.00 H new ATOM 0 HD21 ASN E 5 3.100 4.652 -4.239 1.00 0.00 H new ATOM 0 HD22 ASN E 5 1.728 5.680 -4.666 1.00 0.00 H new ATOM 242 N CYS E 6 0.436 3.951 0.587 1.00 0.00 N ATOM 243 CA CYS E 6 -0.808 4.237 1.282 1.00 0.00 C ATOM 244 C CYS E 6 -0.610 4.169 2.793 1.00 0.00 C ATOM 245 O CYS E 6 -1.225 4.923 3.547 1.00 0.00 O ATOM 246 CB CYS E 6 -1.943 3.338 0.809 1.00 0.00 C ATOM 247 SG CYS E 6 -1.645 1.564 0.971 1.00 0.00 S ATOM 0 H CYS E 6 0.712 2.969 0.599 1.00 0.00 H new ATOM 0 HA CYS E 6 -1.103 5.257 1.035 1.00 0.00 H new ATOM 0 HB2 CYS E 6 -2.842 3.591 1.371 1.00 0.00 H new ATOM 0 HB3 CYS E 6 -2.148 3.561 -0.238 1.00 0.00 H new ATOM 0 HG CYS E 6 -0.477 1.274 0.480 1.00 0.00 H new ATOM 252 N GLY E 7 0.020 3.076 3.227 1.00 0.00 N ATOM 253 CA GLY E 7 0.196 2.816 4.648 1.00 0.00 C ATOM 254 C GLY E 7 -0.593 1.580 5.066 1.00 0.00 C ATOM 255 O GLY E 7 -0.814 1.339 6.252 1.00 0.00 O ATOM 0 H GLY E 7 0.414 2.362 2.614 1.00 0.00 H new ATOM 0 HA2 GLY E 7 1.254 2.672 4.869 1.00 0.00 H new ATOM 0 HA3 GLY E 7 -0.136 3.679 5.226 1.00 0.00 H new ATOM 259 N LYS E 8 -0.785 0.681 4.102 1.00 0.00 N ATOM 260 CA LYS E 8 -1.492 -0.565 4.358 1.00 0.00 C ATOM 261 C LYS E 8 -0.563 -1.758 4.145 1.00 0.00 C ATOM 262 O LYS E 8 0.448 -1.651 3.450 1.00 0.00 O ATOM 263 CB LYS E 8 -2.718 -0.721 3.457 1.00 0.00 C ATOM 264 CG LYS E 8 -3.799 0.334 3.691 1.00 0.00 C ATOM 265 CD LYS E 8 -5.207 -0.213 3.562 1.00 0.00 C ATOM 266 CE LYS E 8 -6.181 0.359 4.509 1.00 0.00 C ATOM 267 NZ LYS E 8 -7.559 -0.042 4.193 1.00 0.00 N ATOM 0 H LYS E 8 -0.461 0.795 3.142 1.00 0.00 H new ATOM 0 HA LYS E 8 -1.827 -0.534 5.395 1.00 0.00 H new ATOM 0 HB2 LYS E 8 -2.399 -0.675 2.416 1.00 0.00 H new ATOM 0 HB3 LYS E 8 -3.149 -1.710 3.615 1.00 0.00 H new ATOM 0 HG2 LYS E 8 -3.672 0.760 4.686 1.00 0.00 H new ATOM 0 HG3 LYS E 8 -3.665 1.146 2.977 1.00 0.00 H new ATOM 0 HD2 LYS E 8 -5.560 -0.033 2.547 1.00 0.00 H new ATOM 0 HD3 LYS E 8 -5.176 -1.294 3.702 1.00 0.00 H new ATOM 0 HE2 LYS E 8 -5.933 0.038 5.521 1.00 0.00 H new ATOM 0 HE3 LYS E 8 -6.107 1.446 4.492 1.00 0.00 H new ATOM 0 HZ1 LYS E 8 -8.211 0.382 4.883 1.00 0.00 H new ATOM 0 HZ2 LYS E 8 -7.805 0.286 3.237 1.00 0.00 H new ATOM 0 HZ3 LYS E 8 -7.637 -1.078 4.234 1.00 0.00 H new ATOM 281 N GLU E 9 -0.791 -2.808 4.929 1.00 0.00 N ATOM 282 CA GLU E 9 0.194 -3.872 5.084 1.00 0.00 C ATOM 283 C GLU E 9 0.222 -4.755 3.838 1.00 0.00 C ATOM 284 O GLU E 9 -0.829 -5.169 3.342 1.00 0.00 O ATOM 285 CB GLU E 9 -0.199 -4.682 6.327 1.00 0.00 C ATOM 286 CG GLU E 9 0.184 -6.026 6.568 1.00 0.00 C ATOM 287 CD GLU E 9 0.537 -6.396 7.978 1.00 0.00 C ATOM 288 OE1 GLU E 9 -0.456 -6.364 8.736 1.00 0.00 O ATOM 289 OE2 GLU E 9 1.636 -6.793 8.326 1.00 0.00 O ATOM 0 H GLU E 9 -1.648 -2.944 5.466 1.00 0.00 H new ATOM 0 HA GLU E 9 1.195 -3.459 5.207 1.00 0.00 H new ATOM 0 HB2 GLU E 9 0.156 -4.110 7.184 1.00 0.00 H new ATOM 0 HB3 GLU E 9 -1.288 -4.668 6.363 1.00 0.00 H new ATOM 0 HG2 GLU E 9 -0.631 -6.673 6.243 1.00 0.00 H new ATOM 0 HG3 GLU E 9 1.042 -6.251 5.935 1.00 0.00 H new ATOM 296 N GLY E 10 1.413 -5.255 3.514 1.00 0.00 N ATOM 297 CA GLY E 10 1.541 -6.420 2.643 1.00 0.00 C ATOM 298 C GLY E 10 1.144 -6.063 1.211 1.00 0.00 C ATOM 299 O GLY E 10 0.620 -6.910 0.481 1.00 0.00 O ATOM 0 H GLY E 10 2.300 -4.872 3.841 1.00 0.00 H new ATOM 0 HA2 GLY E 10 2.568 -6.785 2.662 1.00 0.00 H new ATOM 0 HA3 GLY E 10 0.909 -7.228 3.011 1.00 0.00 H new ATOM 303 N HIS E 11 1.646 -4.925 0.736 1.00 0.00 N ATOM 304 CA HIS E 11 1.804 -4.706 -0.706 1.00 0.00 C ATOM 305 C HIS E 11 2.704 -3.502 -0.955 1.00 0.00 C ATOM 306 O HIS E 11 3.164 -2.854 -0.011 1.00 0.00 O ATOM 307 CB HIS E 11 0.473 -4.553 -1.466 1.00 0.00 C ATOM 308 CG HIS E 11 -0.271 -3.294 -1.153 1.00 0.00 C ATOM 309 ND1 HIS E 11 -1.314 -3.202 -0.267 1.00 0.00 N ATOM 310 CD2 HIS E 11 -0.054 -2.028 -1.602 1.00 0.00 C ATOM 311 CE1 HIS E 11 -1.636 -1.926 -0.104 1.00 0.00 C ATOM 312 NE2 HIS E 11 -0.889 -1.193 -0.902 1.00 0.00 N ATOM 0 H HIS E 11 1.949 -4.145 1.320 1.00 0.00 H new ATOM 0 HA HIS E 11 2.269 -5.608 -1.103 1.00 0.00 H new ATOM 0 HB2 HIS E 11 0.673 -4.587 -2.537 1.00 0.00 H new ATOM 0 HB3 HIS E 11 -0.165 -5.406 -1.234 1.00 0.00 H new ATOM 0 HD1 HIS E 11 -1.770 -3.990 0.193 1.00 0.00 H new ATOM 0 HD2 HIS E 11 0.647 -1.734 -2.369 1.00 0.00 H new ATOM 0 HE1 HIS E 11 -2.388 -1.550 0.573 1.00 0.00 H new ATOM 320 N ILE E 12 3.113 -3.333 -2.210 1.00 0.00 N ATOM 321 CA ILE E 12 4.249 -2.471 -2.529 1.00 0.00 C ATOM 322 C ILE E 12 3.767 -1.141 -3.087 1.00 0.00 C ATOM 323 O ILE E 12 2.777 -1.054 -3.812 1.00 0.00 O ATOM 324 CB ILE E 12 5.224 -3.212 -3.521 1.00 0.00 C ATOM 325 CG1 ILE E 12 6.580 -2.467 -3.558 1.00 0.00 C ATOM 326 CG2 ILE E 12 4.612 -3.403 -4.925 1.00 0.00 C ATOM 327 CD1 ILE E 12 6.615 -1.220 -4.473 1.00 0.00 C ATOM 0 H ILE E 12 2.678 -3.778 -3.018 1.00 0.00 H new ATOM 0 HA ILE E 12 4.806 -2.254 -1.618 1.00 0.00 H new ATOM 0 HB ILE E 12 5.394 -4.223 -3.150 1.00 0.00 H new ATOM 0 HG12 ILE E 12 6.838 -2.162 -2.544 1.00 0.00 H new ATOM 0 HG13 ILE E 12 7.351 -3.163 -3.888 1.00 0.00 H new ATOM 0 HG21 ILE E 12 5.327 -3.918 -5.566 1.00 0.00 H new ATOM 0 HG22 ILE E 12 3.701 -3.996 -4.847 1.00 0.00 H new ATOM 0 HG23 ILE E 12 4.376 -2.429 -5.354 1.00 0.00 H new ATOM 0 HD11 ILE E 12 7.605 -0.767 -4.432 1.00 0.00 H new ATOM 0 HD12 ILE E 12 6.393 -1.515 -5.499 1.00 0.00 H new ATOM 0 HD13 ILE E 12 5.872 -0.499 -4.134 1.00 0.00 H new ATOM 339 N ALA E 13 4.524 -0.101 -2.795 1.00 0.00 N ATOM 340 CA ALA E 13 4.098 1.275 -3.052 1.00 0.00 C ATOM 341 C ALA E 13 3.818 1.491 -4.524 1.00 0.00 C ATOM 342 O ALA E 13 2.716 1.870 -4.924 1.00 0.00 O ATOM 343 CB ALA E 13 5.246 2.178 -2.567 1.00 0.00 C ATOM 0 H ALA E 13 5.450 -0.178 -2.374 1.00 0.00 H new ATOM 0 HA ALA E 13 3.170 1.505 -2.528 1.00 0.00 H new ATOM 0 HB1 ALA E 13 4.983 3.222 -2.734 1.00 0.00 H new ATOM 0 HB2 ALA E 13 5.415 2.012 -1.503 1.00 0.00 H new ATOM 0 HB3 ALA E 13 6.155 1.940 -3.120 1.00 0.00 H new ATOM 349 N ARG E 14 4.800 1.137 -5.357 1.00 0.00 N ATOM 350 CA ARG E 14 4.731 1.470 -6.780 1.00 0.00 C ATOM 351 C ARG E 14 3.526 0.798 -7.424 1.00 0.00 C ATOM 352 O ARG E 14 3.000 1.255 -8.437 1.00 0.00 O ATOM 353 CB ARG E 14 6.015 1.068 -7.514 1.00 0.00 C ATOM 354 CG ARG E 14 6.011 1.336 -9.011 1.00 0.00 C ATOM 355 CD ARG E 14 6.515 0.162 -9.782 1.00 0.00 C ATOM 356 NE ARG E 14 7.430 0.554 -10.843 1.00 0.00 N ATOM 357 CZ ARG E 14 7.923 -0.303 -11.739 1.00 0.00 C ATOM 358 NH1 ARG E 14 7.467 -1.547 -11.835 1.00 0.00 N ATOM 359 NH2 ARG E 14 8.870 0.110 -12.583 1.00 0.00 N ATOM 0 H ARG E 14 5.638 0.628 -5.076 1.00 0.00 H new ATOM 0 HA ARG E 14 4.622 2.551 -6.862 1.00 0.00 H new ATOM 0 HB2 ARG E 14 6.853 1.602 -7.067 1.00 0.00 H new ATOM 0 HB3 ARG E 14 6.191 0.005 -7.351 1.00 0.00 H new ATOM 0 HG2 ARG E 14 4.999 1.577 -9.335 1.00 0.00 H new ATOM 0 HG3 ARG E 14 6.630 2.207 -9.227 1.00 0.00 H new ATOM 0 HD2 ARG E 14 7.020 -0.526 -9.104 1.00 0.00 H new ATOM 0 HD3 ARG E 14 5.671 -0.377 -10.213 1.00 0.00 H new ATOM 0 HE ARG E 14 7.709 1.533 -10.905 1.00 0.00 H new ATOM 0 HH11 ARG E 14 6.723 -1.867 -11.215 1.00 0.00 H new ATOM 0 HH12 ARG E 14 7.861 -2.183 -12.529 1.00 0.00 H new ATOM 0 HH21 ARG E 14 9.209 1.071 -12.539 1.00 0.00 H new ATOM 0 HH22 ARG E 14 9.255 -0.535 -13.273 1.00 0.00 H new ATOM 373 N ASN E 15 2.998 -0.197 -6.722 1.00 0.00 N ATOM 374 CA ASN E 15 1.889 -0.995 -7.257 1.00 0.00 C ATOM 375 C ASN E 15 0.579 -0.558 -6.634 1.00 0.00 C ATOM 376 O ASN E 15 -0.445 -1.241 -6.734 1.00 0.00 O ATOM 377 CB ASN E 15 2.247 -2.465 -7.253 1.00 0.00 C ATOM 378 CG ASN E 15 1.285 -3.439 -6.624 1.00 0.00 C ATOM 379 OD1 ASN E 15 0.683 -4.281 -7.314 1.00 0.00 O ATOM 380 ND2 ASN E 15 1.092 -3.326 -5.308 1.00 0.00 N ATOM 0 H ASN E 15 3.311 -0.473 -5.791 1.00 0.00 H new ATOM 0 HA ASN E 15 1.715 -0.805 -8.316 1.00 0.00 H new ATOM 0 HB2 ASN E 15 2.399 -2.772 -8.288 1.00 0.00 H new ATOM 0 HB3 ASN E 15 3.205 -2.571 -6.745 1.00 0.00 H new ATOM 0 HD21 ASN E 15 0.432 -3.943 -4.835 1.00 0.00 H new ATOM 0 HD22 ASN E 15 1.605 -2.623 -4.776 1.00 0.00 H new ATOM 387 N CYS E 16 0.584 0.619 -6.018 1.00 0.00 N ATOM 388 CA CYS E 16 -0.483 0.980 -5.075 1.00 0.00 C ATOM 389 C CYS E 16 -1.655 1.592 -5.835 1.00 0.00 C ATOM 390 O CYS E 16 -1.463 2.401 -6.744 1.00 0.00 O ATOM 391 CB CYS E 16 0.070 1.919 -4.008 1.00 0.00 C ATOM 392 SG CYS E 16 -1.032 2.257 -2.622 1.00 0.00 S ATOM 0 H CYS E 16 1.300 1.334 -6.147 1.00 0.00 H new ATOM 0 HA CYS E 16 -0.853 0.090 -4.566 1.00 0.00 H new ATOM 0 HB2 CYS E 16 0.995 1.493 -3.618 1.00 0.00 H new ATOM 0 HB3 CYS E 16 0.330 2.866 -4.482 1.00 0.00 H new ATOM 0 HG CYS E 16 -0.851 3.477 -2.211 1.00 0.00 H new ATOM 397 N ARG E 17 -2.853 1.395 -5.290 1.00 0.00 N ATOM 398 CA ARG E 17 -4.017 2.174 -5.700 1.00 0.00 C ATOM 399 C ARG E 17 -4.699 2.791 -4.486 1.00 0.00 C ATOM 400 O ARG E 17 -5.891 3.099 -4.509 1.00 0.00 O ATOM 401 CB ARG E 17 -5.020 1.316 -6.483 1.00 0.00 C ATOM 402 CG ARG E 17 -5.682 0.214 -5.665 1.00 0.00 C ATOM 403 CD ARG E 17 -7.160 0.198 -5.857 1.00 0.00 C ATOM 404 NE ARG E 17 -7.850 -0.439 -4.744 1.00 0.00 N ATOM 405 CZ ARG E 17 -8.574 0.237 -3.850 1.00 0.00 C ATOM 406 NH1 ARG E 17 -8.567 1.566 -3.810 1.00 0.00 N ATOM 407 NH2 ARG E 17 -9.291 -0.436 -2.950 1.00 0.00 N ATOM 0 H ARG E 17 -3.042 0.703 -4.564 1.00 0.00 H new ATOM 0 HA ARG E 17 -3.666 2.970 -6.357 1.00 0.00 H new ATOM 0 HB2 ARG E 17 -5.795 1.966 -6.889 1.00 0.00 H new ATOM 0 HB3 ARG E 17 -4.507 0.863 -7.331 1.00 0.00 H new ATOM 0 HG2 ARG E 17 -5.267 -0.752 -5.953 1.00 0.00 H new ATOM 0 HG3 ARG E 17 -5.454 0.357 -4.609 1.00 0.00 H new ATOM 0 HD2 ARG E 17 -7.522 1.220 -5.970 1.00 0.00 H new ATOM 0 HD3 ARG E 17 -7.399 -0.329 -6.781 1.00 0.00 H new ATOM 0 HE ARG E 17 -7.776 -1.451 -4.643 1.00 0.00 H new ATOM 0 HH11 ARG E 17 -7.999 2.093 -4.473 1.00 0.00 H new ATOM 0 HH12 ARG E 17 -9.130 2.058 -3.116 1.00 0.00 H new ATOM 0 HH21 ARG E 17 -9.282 -1.456 -2.950 1.00 0.00 H new ATOM 0 HH22 ARG E 17 -9.849 0.069 -2.261 1.00 0.00 H new ATOM 421 N ALA E 18 -3.964 2.839 -3.377 1.00 0.00 N ATOM 422 CA ALA E 18 -4.555 3.155 -2.083 1.00 0.00 C ATOM 423 C ALA E 18 -5.601 2.108 -1.707 1.00 0.00 C ATOM 424 O ALA E 18 -5.318 1.237 -0.871 1.00 0.00 O ATOM 425 CB ALA E 18 -5.161 4.554 -2.103 1.00 0.00 C ATOM 426 OXT ALA E 18 -6.779 2.269 -2.058 1.00 0.00 O ATOM 0 H ALA E 18 -2.960 2.663 -3.351 1.00 0.00 H new ATOM 0 HA ALA E 18 -3.772 3.138 -1.325 1.00 0.00 H new ATOM 0 HB1 ALA E 18 -5.598 4.775 -1.129 1.00 0.00 H new ATOM 0 HB2 ALA E 18 -4.383 5.284 -2.326 1.00 0.00 H new ATOM 0 HB3 ALA E 18 -5.935 4.604 -2.868 1.00 0.00 H new