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 120:sc= -1.05 USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -1.08 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.57 K(o=-11,f=-16!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -7.24! C(o=-11!,f=-12!) USER MOD Set 2.1: A 24 GLN : amide:sc= -1.58! K(o=-4.3!,f=-1.9) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -2.74! C(o=-4.3!,f=-3.1!) USER MOD Single : A 14 LYS NZ :NH3+ 149:sc= -0.0495 (180deg=-0.973) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ 139:sc= 1.49 (180deg=0.321) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.444! C(o=-0.44!,f=-4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.066 -2.838 -1.416 1.00 0.00 N ATOM 160 CA LYS A 14 -1.744 -3.220 -0.934 1.00 0.00 C ATOM 161 C LYS A 14 -0.657 -2.393 -1.613 1.00 0.00 C ATOM 162 O LYS A 14 -0.594 -2.321 -2.841 1.00 0.00 O ATOM 163 CB LYS A 14 -1.498 -4.709 -1.184 1.00 0.00 C ATOM 164 CG LYS A 14 -0.031 -5.099 -1.138 1.00 0.00 C ATOM 165 CD LYS A 14 0.145 -6.608 -1.114 1.00 0.00 C ATOM 166 CE LYS A 14 1.406 -7.011 -0.366 1.00 0.00 C ATOM 167 NZ LYS A 14 1.161 -7.162 1.095 1.00 0.00 N ATOM 0 HA LYS A 14 -1.706 -3.027 0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.043 -5.289 -0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.906 -4.978 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.484 -4.686 -2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.435 -4.663 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.722 -7.069 -0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.190 -6.986 -2.135 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.783 -7.951 -0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.180 -6.261 -0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.796 -7.890 1.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.342 -6.256 1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.173 -7.446 1.254 1.00 0.00 H new ATOM 181 N CYS A 15 0.197 -1.771 -0.808 1.00 0.00 N ATOM 182 CA CYS A 15 1.282 -0.950 -1.331 1.00 0.00 C ATOM 183 C CYS A 15 2.282 -1.801 -2.109 1.00 0.00 C ATOM 184 O CYS A 15 2.402 -3.003 -1.877 1.00 0.00 O ATOM 185 CB CYS A 15 1.995 -0.222 -0.189 1.00 0.00 C ATOM 186 SG CYS A 15 3.555 0.582 -0.679 1.00 0.00 S ATOM 0 H CYS A 15 0.159 -1.820 0.210 1.00 0.00 H new ATOM 0 HA CYS A 15 0.852 -0.214 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.324 0.532 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.201 -0.935 0.609 1.00 0.00 H new ATOM 0 HG CYS A 15 3.473 1.860 -0.458 1.00 0.00 H new ATOM 191 N ASN A 16 2.997 -1.167 -3.033 1.00 0.00 N ATOM 192 CA ASN A 16 3.987 -1.866 -3.845 1.00 0.00 C ATOM 193 C ASN A 16 5.403 -1.504 -3.409 1.00 0.00 C ATOM 194 O ASN A 16 6.324 -2.311 -3.525 1.00 0.00 O ATOM 195 CB ASN A 16 3.794 -1.525 -5.325 1.00 0.00 C ATOM 196 CG ASN A 16 4.753 -2.283 -6.222 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.218 -3.369 -5.875 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.054 -1.712 -7.383 1.00 0.00 N ATOM 0 H ASN A 16 2.910 -0.172 -3.238 1.00 0.00 H new ATOM 0 HA ASN A 16 3.846 -2.937 -3.703 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.769 -1.754 -5.617 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.935 -0.454 -5.470 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.694 -2.175 -8.028 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.645 -0.811 -7.629 1.00 0.00 H new ATOM 205 N GLU A 17 5.568 -0.284 -2.906 1.00 0.00 N ATOM 206 CA GLU A 17 6.872 0.185 -2.453 1.00 0.00 C ATOM 207 C GLU A 17 7.460 -0.765 -1.412 1.00 0.00 C ATOM 208 O GLU A 17 8.577 -1.258 -1.566 1.00 0.00 O ATOM 209 CB GLU A 17 6.757 1.593 -1.866 1.00 0.00 C ATOM 210 CG GLU A 17 6.691 2.687 -2.919 1.00 0.00 C ATOM 211 CD GLU A 17 7.888 2.675 -3.849 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.002 2.366 -3.377 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.711 2.974 -5.048 1.00 0.00 O ATOM 0 H GLU A 17 4.815 0.397 -2.802 1.00 0.00 H new ATOM 0 HA GLU A 17 7.539 0.212 -3.314 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.865 1.646 -1.242 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.612 1.777 -1.215 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.780 2.568 -3.505 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.628 3.657 -2.426 1.00 0.00 H new ATOM 220 N CYS A 18 6.699 -1.016 -0.352 1.00 0.00 N ATOM 221 CA CYS A 18 7.142 -1.905 0.715 1.00 0.00 C ATOM 222 C CYS A 18 6.364 -3.217 0.688 1.00 0.00 C ATOM 223 O CYS A 18 6.946 -4.298 0.768 1.00 0.00 O ATOM 224 CB CYS A 18 6.973 -1.226 2.075 1.00 0.00 C ATOM 225 SG CYS A 18 5.261 -0.728 2.450 1.00 0.00 S ATOM 0 H CYS A 18 5.772 -0.616 -0.209 1.00 0.00 H new ATOM 0 HA CYS A 18 8.197 -2.126 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.322 -1.904 2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.613 -0.344 2.111 1.00 0.00 H new ATOM 0 HG CYS A 18 4.672 -0.341 1.357 1.00 0.00 H new ATOM 230 N GLY A 19 5.043 -3.113 0.576 1.00 0.00 N ATOM 231 CA GLY A 19 4.206 -4.298 0.541 1.00 0.00 C ATOM 232 C GLY A 19 3.224 -4.349 1.694 1.00 0.00 C ATOM 233 O GLY A 19 2.944 -5.419 2.235 1.00 0.00 O ATOM 0 H GLY A 19 4.538 -2.229 0.509 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.658 -4.324 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.838 -5.186 0.566 1.00 0.00 H new ATOM 237 N LYS A 20 2.700 -3.189 2.074 1.00 0.00 N ATOM 238 CA LYS A 20 1.743 -3.103 3.171 1.00 0.00 C ATOM 239 C LYS A 20 0.325 -3.372 2.679 1.00 0.00 C ATOM 240 O LYS A 20 0.060 -3.352 1.476 1.00 0.00 O ATOM 241 CB LYS A 20 1.813 -1.724 3.830 1.00 0.00 C ATOM 242 CG LYS A 20 1.453 -1.735 5.305 1.00 0.00 C ATOM 243 CD LYS A 20 2.171 -0.631 6.063 1.00 0.00 C ATOM 244 CE LYS A 20 1.748 -0.591 7.523 1.00 0.00 C ATOM 245 NZ LYS A 20 0.537 0.251 7.727 1.00 0.00 N ATOM 0 H LYS A 20 2.922 -2.294 1.638 1.00 0.00 H new ATOM 0 HA LYS A 20 2.003 -3.864 3.907 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.821 -1.326 3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.140 -1.046 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.376 -1.614 5.418 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.712 -2.702 5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.248 -0.786 5.999 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.959 0.330 5.595 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.548 -1.604 7.871 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.567 -0.202 8.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.099 -0.215 8.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.819 1.180 8.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.044 0.376 6.820 1.00 0.00 H new ATOM 259 N VAL A 21 -0.585 -3.623 3.615 1.00 0.00 N ATOM 260 CA VAL A 21 -1.977 -3.893 3.276 1.00 0.00 C ATOM 261 C VAL A 21 -2.922 -3.036 4.111 1.00 0.00 C ATOM 262 O VAL A 21 -2.694 -2.820 5.301 1.00 0.00 O ATOM 263 CB VAL A 21 -2.328 -5.378 3.487 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.748 -5.662 3.023 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.332 -6.269 2.758 1.00 0.00 C ATOM 0 H VAL A 21 -0.383 -3.645 4.615 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.100 -3.644 2.222 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.268 -5.600 4.552 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.978 -6.716 3.180 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.446 -5.049 3.593 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.839 -5.425 1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.595 -7.315 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.358 -6.047 1.691 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.329 -6.084 3.143 1.00 0.00 H new ATOM 275 N PHE A 22 -3.984 -2.549 3.478 1.00 0.00 N ATOM 276 CA PHE A 22 -4.965 -1.714 4.162 1.00 0.00 C ATOM 277 C PHE A 22 -6.385 -2.096 3.752 1.00 0.00 C ATOM 278 O PHE A 22 -6.595 -2.740 2.724 1.00 0.00 O ATOM 279 CB PHE A 22 -4.713 -0.237 3.853 1.00 0.00 C ATOM 280 CG PHE A 22 -3.309 0.206 4.148 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.961 0.653 5.413 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.337 0.176 3.162 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.670 1.061 5.689 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.044 0.583 3.432 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.710 1.027 4.696 1.00 0.00 C ATOM 0 H PHE A 22 -4.187 -2.718 2.493 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.859 -1.877 5.235 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.930 -0.052 2.801 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.407 0.371 4.434 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.708 0.683 6.192 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.592 -0.169 2.171 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.412 1.406 6.679 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.295 0.554 2.654 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.299 1.347 4.908 1.00 0.00 H new ATOM 295 N THR A 23 -7.357 -1.695 4.565 1.00 0.00 N ATOM 296 CA THR A 23 -8.756 -1.996 4.290 1.00 0.00 C ATOM 297 C THR A 23 -9.528 -0.734 3.923 1.00 0.00 C ATOM 298 O THR A 23 -10.753 -0.690 4.036 1.00 0.00 O ATOM 299 CB THR A 23 -9.435 -2.666 5.499 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.646 -3.770 5.955 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.831 -3.149 5.137 1.00 0.00 C ATOM 0 H THR A 23 -7.201 -1.161 5.420 1.00 0.00 H new ATOM 0 HA THR A 23 -8.771 -2.686 3.446 1.00 0.00 H new ATOM 0 HB THR A 23 -9.519 -1.927 6.296 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.084 -4.189 6.725 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.290 -3.619 6.007 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.438 -2.301 4.819 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.766 -3.874 4.325 1.00 0.00 H new ATOM 309 N GLN A 24 -8.804 0.291 3.483 1.00 0.00 N ATOM 310 CA GLN A 24 -9.423 1.554 3.100 1.00 0.00 C ATOM 311 C GLN A 24 -8.412 2.470 2.417 1.00 0.00 C ATOM 312 O GLN A 24 -7.331 2.722 2.948 1.00 0.00 O ATOM 313 CB GLN A 24 -10.012 2.251 4.327 1.00 0.00 C ATOM 314 CG GLN A 24 -10.045 3.766 4.210 1.00 0.00 C ATOM 315 CD GLN A 24 -11.187 4.387 4.989 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.068 5.029 4.417 1.00 0.00 O ATOM 317 NE2 GLN A 24 -11.178 4.199 6.304 1.00 0.00 N ATOM 0 H GLN A 24 -7.789 0.271 3.383 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.225 1.337 2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.026 1.886 4.490 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.429 1.976 5.206 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.101 4.175 4.569 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.134 4.044 3.160 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.428 3.660 6.737 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.921 4.594 6.881 1.00 0.00 H new ATOM 326 N ASN A 25 -8.772 2.964 1.237 1.00 0.00 N ATOM 327 CA ASN A 25 -7.895 3.851 0.481 1.00 0.00 C ATOM 328 C ASN A 25 -7.265 4.900 1.392 1.00 0.00 C ATOM 329 O ASN A 25 -6.047 5.077 1.402 1.00 0.00 O ATOM 330 CB ASN A 25 -8.676 4.538 -0.642 1.00 0.00 C ATOM 331 CG ASN A 25 -9.539 5.677 -0.133 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.372 5.491 0.754 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.342 6.864 -0.694 1.00 0.00 N ATOM 0 H ASN A 25 -9.664 2.765 0.784 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.098 3.248 0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.977 4.920 -1.386 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.307 3.804 -1.144 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.892 7.668 -0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.640 6.972 -1.426 1.00 0.00 H new ATOM 340 N SER A 26 -8.103 5.592 2.158 1.00 0.00 N ATOM 341 CA SER A 26 -7.629 6.625 3.071 1.00 0.00 C ATOM 342 C SER A 26 -6.483 6.104 3.932 1.00 0.00 C ATOM 343 O SER A 26 -5.583 6.856 4.310 1.00 0.00 O ATOM 344 CB SER A 26 -8.773 7.110 3.963 1.00 0.00 C ATOM 345 OG SER A 26 -9.463 8.194 3.364 1.00 0.00 O ATOM 0 H SER A 26 -9.114 5.456 2.164 1.00 0.00 H new ATOM 0 HA SER A 26 -7.262 7.461 2.476 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.467 6.290 4.147 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.378 7.417 4.931 1.00 0.00 H new ATOM 0 HG SER A 26 -10.190 8.484 3.953 1.00 0.00 H new ATOM 351 N HIS A 27 -6.522 4.811 4.240 1.00 0.00 N ATOM 352 CA HIS A 27 -5.486 4.188 5.056 1.00 0.00 C ATOM 353 C HIS A 27 -4.226 3.933 4.234 1.00 0.00 C ATOM 354 O HIS A 27 -3.111 3.982 4.755 1.00 0.00 O ATOM 355 CB HIS A 27 -5.996 2.875 5.650 1.00 0.00 C ATOM 356 CG HIS A 27 -7.140 3.052 6.600 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.971 2.019 6.978 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.589 4.151 7.251 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.882 2.474 7.820 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.672 3.766 8.002 1.00 0.00 N ATOM 0 H HIS A 27 -7.260 4.175 3.937 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.237 4.872 5.867 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.306 2.215 4.840 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.177 2.378 6.169 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.173 5.146 7.191 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.665 1.890 8.281 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.225 4.378 8.603 1.00 0.00 H new ATOM 368 N LEU A 28 -4.411 3.659 2.947 1.00 0.00 N ATOM 369 CA LEU A 28 -3.289 3.395 2.053 1.00 0.00 C ATOM 370 C LEU A 28 -2.617 4.695 1.624 1.00 0.00 C ATOM 371 O LEU A 28 -1.444 4.924 1.916 1.00 0.00 O ATOM 372 CB LEU A 28 -3.765 2.623 0.821 1.00 0.00 C ATOM 373 CG LEU A 28 -2.800 2.591 -0.365 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.471 1.976 0.044 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.410 1.822 -1.528 1.00 0.00 C ATOM 0 H LEU A 28 -5.327 3.614 2.500 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.559 2.792 2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.976 1.596 1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.707 3.058 0.486 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.618 3.616 -0.688 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.798 1.962 -0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.027 2.568 0.845 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.634 0.957 0.394 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.710 1.809 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.622 0.799 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.336 2.306 -1.838 1.00 0.00 H new ATOM 387 N ALA A 29 -3.369 5.544 0.931 1.00 0.00 N ATOM 388 CA ALA A 29 -2.848 6.823 0.466 1.00 0.00 C ATOM 389 C ALA A 29 -1.912 7.443 1.499 1.00 0.00 C ATOM 390 O ALA A 29 -0.764 7.766 1.195 1.00 0.00 O ATOM 391 CB ALA A 29 -3.991 7.775 0.148 1.00 0.00 C ATOM 0 H ALA A 29 -4.342 5.369 0.679 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.275 6.644 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.587 8.726 -0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.619 7.342 -0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.588 7.939 1.045 1.00 0.00 H new ATOM 397 N ARG A 30 -2.411 7.606 2.720 1.00 0.00 N ATOM 398 CA ARG A 30 -1.620 8.189 3.797 1.00 0.00 C ATOM 399 C ARG A 30 -0.299 7.445 3.965 1.00 0.00 C ATOM 400 O ARG A 30 0.752 8.059 4.151 1.00 0.00 O ATOM 401 CB ARG A 30 -2.406 8.158 5.109 1.00 0.00 C ATOM 402 CG ARG A 30 -2.198 6.886 5.914 1.00 0.00 C ATOM 403 CD ARG A 30 -2.848 6.981 7.285 1.00 0.00 C ATOM 404 NE ARG A 30 -2.138 6.187 8.284 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.350 4.890 8.478 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.246 4.245 7.744 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.664 4.235 9.406 1.00 0.00 N ATOM 0 H ARG A 30 -3.359 7.343 2.988 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.403 9.225 3.536 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.115 9.014 5.717 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.468 8.269 4.889 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.615 6.038 5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.131 6.697 6.029 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.874 8.023 7.602 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.882 6.642 7.220 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.441 6.654 8.865 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.774 4.745 7.029 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.407 3.249 7.895 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.973 4.727 9.972 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.828 3.239 9.554 1.00 0.00 H new ATOM 421 N HIS A 31 -0.360 6.118 3.899 1.00 0.00 N ATOM 422 CA HIS A 31 0.832 5.290 4.044 1.00 0.00 C ATOM 423 C HIS A 31 1.834 5.580 2.930 1.00 0.00 C ATOM 424 O HIS A 31 3.018 5.798 3.188 1.00 0.00 O ATOM 425 CB HIS A 31 0.454 3.809 4.033 1.00 0.00 C ATOM 426 CG HIS A 31 1.550 2.914 3.541 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.588 2.487 4.342 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.765 2.365 2.323 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.396 1.715 3.637 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.918 1.624 2.409 1.00 0.00 N ATOM 0 H HIS A 31 -1.222 5.594 3.746 1.00 0.00 H new ATOM 0 HA HIS A 31 1.298 5.531 4.999 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.175 3.506 5.042 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.426 3.672 3.404 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.145 2.487 1.447 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.294 1.239 4.002 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.337 1.090 1.648 1.00 0.00 H new ATOM 438 N ARG A 32 1.351 5.580 1.692 1.00 0.00 N ATOM 439 CA ARG A 32 2.204 5.841 0.539 1.00 0.00 C ATOM 440 C ARG A 32 3.045 7.095 0.758 1.00 0.00 C ATOM 441 O ARG A 32 4.055 7.303 0.086 1.00 0.00 O ATOM 442 CB ARG A 32 1.357 5.997 -0.725 1.00 0.00 C ATOM 443 CG ARG A 32 0.857 4.677 -1.290 1.00 0.00 C ATOM 444 CD ARG A 32 0.628 4.764 -2.791 1.00 0.00 C ATOM 445 NE ARG A 32 1.879 4.925 -3.527 1.00 0.00 N ATOM 446 CZ ARG A 32 1.949 5.414 -4.759 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.845 5.790 -5.391 1.00 0.00 N ATOM 448 NH2 ARG A 32 3.125 5.530 -5.363 1.00 0.00 N ATOM 0 H ARG A 32 0.373 5.402 1.462 1.00 0.00 H new ATOM 0 HA ARG A 32 2.875 4.991 0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.501 6.635 -0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.946 6.508 -1.486 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.581 3.891 -1.076 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.073 4.397 -0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.120 3.862 -3.133 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.032 5.604 -3.009 1.00 0.00 H new ATOM 0 HE ARG A 32 2.747 4.646 -3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.061 5.704 -4.930 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.902 6.165 -6.338 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.977 5.243 -4.880 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.177 5.906 -6.310 1.00 0.00 H new ATOM 462 N GLY A 33 2.622 7.928 1.703 1.00 0.00 N ATOM 463 CA GLY A 33 3.347 9.152 1.994 1.00 0.00 C ATOM 464 C GLY A 33 4.777 8.890 2.421 1.00 0.00 C ATOM 465 O GLY A 33 5.664 9.709 2.177 1.00 0.00 O ATOM 0 H GLY A 33 1.790 7.778 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.346 9.790 1.110 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.830 9.698 2.783 1.00 0.00 H new ATOM 469 N ILE A 34 5.002 7.748 3.061 1.00 0.00 N ATOM 470 CA ILE A 34 6.335 7.382 3.523 1.00 0.00 C ATOM 471 C ILE A 34 7.290 7.186 2.350 1.00 0.00 C ATOM 472 O ILE A 34 8.504 7.336 2.492 1.00 0.00 O ATOM 473 CB ILE A 34 6.305 6.093 4.367 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.050 4.878 3.472 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.240 6.194 5.449 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.225 3.556 4.185 1.00 0.00 C ATOM 0 H ILE A 34 4.279 7.060 3.271 1.00 0.00 H new ATOM 0 HA ILE A 34 6.690 8.205 4.144 1.00 0.00 H new ATOM 0 HB ILE A 34 7.275 5.968 4.849 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.037 4.936 3.074 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.729 4.915 2.620 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.231 5.276 6.037 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.462 7.040 6.100 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.264 6.338 4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.029 2.739 3.490 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.246 3.477 4.559 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.527 3.498 5.020 1.00 0.00 H new ATOM 488 N HIS A 35 6.732 6.851 1.191 1.00 0.00 N ATOM 489 CA HIS A 35 7.534 6.636 -0.009 1.00 0.00 C ATOM 490 C HIS A 35 7.631 7.916 -0.833 1.00 0.00 C ATOM 491 O HIS A 35 8.690 8.243 -1.371 1.00 0.00 O ATOM 492 CB HIS A 35 6.932 5.515 -0.856 1.00 0.00 C ATOM 493 CG HIS A 35 6.648 4.265 -0.081 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.634 3.513 0.523 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.479 3.637 0.190 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.084 2.476 1.129 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.778 2.528 0.943 1.00 0.00 N ATOM 0 H HIS A 35 5.729 6.723 1.057 1.00 0.00 H new ATOM 0 HA HIS A 35 8.538 6.347 0.301 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.006 5.870 -1.309 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.616 5.280 -1.671 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.495 3.950 -0.127 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.613 1.715 1.683 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.101 1.854 1.300 1.00 0.00 H new