USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 141:sc= -0.504 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= 0.872 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.17! C(o=-5.5!,f=-9.4!) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -2.68 F(o=-6.2!,f=-5.5) USER MOD Single : A 13 HIS : no HD1:sc= -0.0514 X(o=-0.051,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -0.449 (180deg=-1.42!) USER MOD Single : A 24 GLN : amide:sc= -0.131 K(o=-0.13,f=-3.1!) USER MOD Single : A 26 SER OG : rot 180:sc=0.000859 USER MOD Single : A 27 ASN : amide:sc= -1.5 K(o=-1.5,f=-6.7!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 0.597 10.424 -3.249 1.00 0.00 N ATOM 137 CA HIS A 13 0.041 9.080 -3.141 1.00 0.00 C ATOM 138 C HIS A 13 -1.304 9.105 -2.421 1.00 0.00 C ATOM 139 O HIS A 13 -1.369 9.340 -1.215 1.00 0.00 O ATOM 140 CB HIS A 13 1.012 8.161 -2.401 1.00 0.00 C ATOM 141 CG HIS A 13 2.346 8.035 -3.070 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.741 6.904 -3.754 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.378 8.906 -3.159 1.00 0.00 C ATOM 144 CE1 HIS A 13 3.959 7.085 -4.233 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.368 8.293 -3.887 1.00 0.00 N ATOM 0 HA HIS A 13 -0.113 8.695 -4.149 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.157 8.539 -1.389 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.565 7.171 -2.311 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.416 9.899 -2.736 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.524 6.368 -4.809 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.272 8.703 -4.122 1.00 0.00 H new ATOM 153 N ARG A 14 -2.375 8.861 -3.170 1.00 0.00 N ATOM 154 CA ARG A 14 -3.718 8.857 -2.603 1.00 0.00 C ATOM 155 C ARG A 14 -4.126 7.449 -2.179 1.00 0.00 C ATOM 156 O ARG A 14 -3.851 6.474 -2.879 1.00 0.00 O ATOM 157 CB ARG A 14 -4.724 9.407 -3.616 1.00 0.00 C ATOM 158 CG ARG A 14 -6.163 9.368 -3.129 1.00 0.00 C ATOM 159 CD ARG A 14 -7.142 9.281 -4.289 1.00 0.00 C ATOM 160 NE ARG A 14 -6.985 8.041 -5.046 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.930 7.533 -5.829 1.00 0.00 C ATOM 162 NH1 ARG A 14 -9.094 8.156 -5.958 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.712 6.401 -6.485 1.00 0.00 N ATOM 0 H ARG A 14 -2.338 8.664 -4.170 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.714 9.497 -1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.459 10.437 -3.856 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.647 8.834 -4.540 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.302 8.511 -2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.373 10.261 -2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.161 9.347 -3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.994 10.132 -4.953 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.101 7.538 -4.969 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.265 9.027 -5.455 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.818 7.764 -6.560 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.818 5.920 -6.388 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.438 6.012 -7.086 1.00 0.00 H new ATOM 177 N CYS A 15 -4.782 7.350 -1.028 1.00 0.00 N ATOM 178 CA CYS A 15 -5.227 6.063 -0.509 1.00 0.00 C ATOM 179 C CYS A 15 -6.507 5.609 -1.205 1.00 0.00 C ATOM 180 O CYS A 15 -7.253 6.423 -1.748 1.00 0.00 O ATOM 181 CB CYS A 15 -5.458 6.150 1.001 1.00 0.00 C ATOM 182 SG CYS A 15 -5.602 4.532 1.826 1.00 0.00 S ATOM 0 H CYS A 15 -5.017 8.147 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.446 5.330 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.635 6.704 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.367 6.722 1.186 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.994 4.575 2.974 1.00 0.00 H new ATOM 187 N SER A 16 -6.754 4.303 -1.184 1.00 0.00 N ATOM 188 CA SER A 16 -7.941 3.739 -1.816 1.00 0.00 C ATOM 189 C SER A 16 -8.948 3.278 -0.766 1.00 0.00 C ATOM 190 O SER A 16 -10.159 3.374 -0.967 1.00 0.00 O ATOM 191 CB SER A 16 -7.556 2.566 -2.719 1.00 0.00 C ATOM 192 OG SER A 16 -6.897 3.018 -3.889 1.00 0.00 O ATOM 0 H SER A 16 -6.148 3.616 -0.736 1.00 0.00 H new ATOM 0 HA SER A 16 -8.404 4.518 -2.422 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.907 1.881 -2.174 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.450 2.006 -2.995 1.00 0.00 H new ATOM 0 HG SER A 16 -6.660 2.249 -4.449 1.00 0.00 H new ATOM 198 N ASP A 17 -8.438 2.778 0.354 1.00 0.00 N ATOM 199 CA ASP A 17 -9.292 2.302 1.436 1.00 0.00 C ATOM 200 C ASP A 17 -10.153 3.435 1.987 1.00 0.00 C ATOM 201 O ASP A 17 -11.363 3.282 2.158 1.00 0.00 O ATOM 202 CB ASP A 17 -8.442 1.701 2.557 1.00 0.00 C ATOM 203 CG ASP A 17 -9.188 0.641 3.344 1.00 0.00 C ATOM 204 OD1 ASP A 17 -10.258 0.960 3.904 1.00 0.00 O ATOM 205 OD2 ASP A 17 -8.703 -0.508 3.398 1.00 0.00 O ATOM 0 H ASP A 17 -7.438 2.692 0.536 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.950 1.531 1.035 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.539 1.264 2.130 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.124 2.495 3.233 1.00 0.00 H new ATOM 210 N CYS A 18 -9.522 4.571 2.262 1.00 0.00 N ATOM 211 CA CYS A 18 -10.229 5.730 2.795 1.00 0.00 C ATOM 212 C CYS A 18 -10.364 6.819 1.734 1.00 0.00 C ATOM 213 O CYS A 18 -11.424 7.425 1.583 1.00 0.00 O ATOM 214 CB CYS A 18 -9.497 6.282 4.019 1.00 0.00 C ATOM 215 SG CYS A 18 -7.742 6.671 3.723 1.00 0.00 S ATOM 0 H CYS A 18 -8.522 4.714 2.125 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.228 5.411 3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.006 7.185 4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.566 5.555 4.828 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.192 5.708 3.045 1.00 0.00 H new ATOM 220 N GLY A 19 -9.281 7.062 1.002 1.00 0.00 N ATOM 221 CA GLY A 19 -9.299 8.078 -0.034 1.00 0.00 C ATOM 222 C GLY A 19 -8.511 9.314 0.352 1.00 0.00 C ATOM 223 O GLY A 19 -8.774 10.408 -0.148 1.00 0.00 O ATOM 0 H GLY A 19 -8.392 6.574 1.108 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.888 7.662 -0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.331 8.360 -0.244 1.00 0.00 H new ATOM 227 N LYS A 20 -7.543 9.142 1.245 1.00 0.00 N ATOM 228 CA LYS A 20 -6.714 10.252 1.700 1.00 0.00 C ATOM 229 C LYS A 20 -5.683 10.630 0.641 1.00 0.00 C ATOM 230 O LYS A 20 -5.684 10.085 -0.463 1.00 0.00 O ATOM 231 CB LYS A 20 -6.007 9.886 3.007 1.00 0.00 C ATOM 232 CG LYS A 20 -6.811 10.229 4.249 1.00 0.00 C ATOM 233 CD LYS A 20 -5.951 10.177 5.501 1.00 0.00 C ATOM 234 CE LYS A 20 -5.282 11.516 5.773 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.213 11.813 4.780 1.00 0.00 N ATOM 0 H LYS A 20 -7.313 8.243 1.669 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.363 11.110 1.874 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.792 8.817 3.007 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.049 10.404 3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.240 11.225 4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.643 9.532 4.349 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.567 9.896 6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.190 9.405 5.389 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.031 12.308 5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.855 11.512 6.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.558 12.517 5.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.692 10.940 4.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.642 12.189 3.910 1.00 0.00 H new ATOM 249 N PHE A 21 -4.804 11.565 0.985 1.00 0.00 N ATOM 250 CA PHE A 21 -3.767 12.016 0.064 1.00 0.00 C ATOM 251 C PHE A 21 -2.449 12.244 0.798 1.00 0.00 C ATOM 252 O PHE A 21 -2.435 12.550 1.991 1.00 0.00 O ATOM 253 CB PHE A 21 -4.203 13.303 -0.638 1.00 0.00 C ATOM 254 CG PHE A 21 -3.274 13.730 -1.738 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.376 13.175 -3.004 1.00 0.00 C ATOM 256 CD2 PHE A 21 -2.298 14.687 -1.507 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.523 13.566 -4.019 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.443 15.082 -2.519 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.554 14.520 -3.775 1.00 0.00 C ATOM 0 H PHE A 21 -4.789 12.025 1.895 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.616 11.237 -0.683 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.202 13.162 -1.051 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.273 14.103 0.099 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.131 12.428 -3.200 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.205 15.129 -0.526 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.614 13.126 -5.001 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.688 15.830 -2.327 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.885 14.826 -4.565 1.00 0.00 H new ATOM 269 N PHE A 22 -1.343 12.092 0.077 1.00 0.00 N ATOM 270 CA PHE A 22 -0.019 12.280 0.659 1.00 0.00 C ATOM 271 C PHE A 22 0.961 12.816 -0.380 1.00 0.00 C ATOM 272 O PHE A 22 0.617 12.971 -1.553 1.00 0.00 O ATOM 273 CB PHE A 22 0.500 10.961 1.235 1.00 0.00 C ATOM 274 CG PHE A 22 -0.393 10.374 2.290 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.641 9.871 1.959 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.015 10.325 3.613 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.465 9.332 2.928 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.804 9.786 4.587 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.046 9.288 4.244 1.00 0.00 C ATOM 0 H PHE A 22 -1.337 11.839 -0.911 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.103 13.011 1.463 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.614 10.240 0.425 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.491 11.124 1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.973 9.901 0.932 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.985 10.713 3.887 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.436 8.945 2.657 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.474 9.754 5.615 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.688 8.865 5.003 1.00 0.00 H new ATOM 289 N LEU A 23 2.183 13.098 0.058 1.00 0.00 N ATOM 290 CA LEU A 23 3.215 13.617 -0.833 1.00 0.00 C ATOM 291 C LEU A 23 4.467 12.747 -0.781 1.00 0.00 C ATOM 292 O LEU A 23 5.132 12.541 -1.796 1.00 0.00 O ATOM 293 CB LEU A 23 3.564 15.057 -0.456 1.00 0.00 C ATOM 294 CG LEU A 23 2.505 16.112 -0.779 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.309 16.228 -2.283 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.190 15.774 -0.093 1.00 0.00 C ATOM 0 H LEU A 23 2.484 12.976 1.025 1.00 0.00 H new ATOM 0 HA LEU A 23 2.825 13.599 -1.851 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.768 15.092 0.614 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.488 15.331 -0.965 1.00 0.00 H new ATOM 0 HG LEU A 23 2.851 17.075 -0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.552 16.983 -2.494 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.250 16.517 -2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.984 15.267 -2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.448 16.535 -0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.838 14.802 -0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.340 15.742 0.986 1.00 0.00 H new ATOM 308 N GLN A 24 4.779 12.239 0.406 1.00 0.00 N ATOM 309 CA GLN A 24 5.951 11.390 0.589 1.00 0.00 C ATOM 310 C GLN A 24 5.555 9.918 0.633 1.00 0.00 C ATOM 311 O GLN A 24 4.838 9.485 1.534 1.00 0.00 O ATOM 312 CB GLN A 24 6.687 11.771 1.874 1.00 0.00 C ATOM 313 CG GLN A 24 7.088 13.236 1.934 1.00 0.00 C ATOM 314 CD GLN A 24 8.349 13.529 1.145 1.00 0.00 C ATOM 315 OE1 GLN A 24 8.492 13.100 0.000 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.272 14.264 1.754 1.00 0.00 N ATOM 0 H GLN A 24 4.238 12.400 1.255 1.00 0.00 H new ATOM 0 HA GLN A 24 6.616 11.543 -0.261 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.051 11.542 2.729 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.581 11.154 1.967 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.272 13.848 1.549 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.239 13.525 2.974 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.112 14.599 2.704 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.141 14.494 1.272 1.00 0.00 H new ATOM 325 N ALA A 25 6.026 9.154 -0.347 1.00 0.00 N ATOM 326 CA ALA A 25 5.723 7.730 -0.419 1.00 0.00 C ATOM 327 C ALA A 25 5.705 7.102 0.970 1.00 0.00 C ATOM 328 O ALA A 25 4.683 6.576 1.411 1.00 0.00 O ATOM 329 CB ALA A 25 6.732 7.020 -1.309 1.00 0.00 C ATOM 0 H ALA A 25 6.619 9.498 -1.102 1.00 0.00 H new ATOM 0 HA ALA A 25 4.730 7.616 -0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.493 5.957 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.693 7.443 -2.313 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.734 7.150 -0.899 1.00 0.00 H new ATOM 335 N SER A 26 6.842 7.160 1.656 1.00 0.00 N ATOM 336 CA SER A 26 6.958 6.592 2.994 1.00 0.00 C ATOM 337 C SER A 26 5.730 6.928 3.835 1.00 0.00 C ATOM 338 O SER A 26 5.042 6.038 4.331 1.00 0.00 O ATOM 339 CB SER A 26 8.220 7.112 3.684 1.00 0.00 C ATOM 340 OG SER A 26 9.361 6.934 2.862 1.00 0.00 O ATOM 0 H SER A 26 7.696 7.595 1.307 1.00 0.00 H new ATOM 0 HA SER A 26 7.026 5.508 2.897 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.100 8.169 3.920 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.364 6.588 4.629 1.00 0.00 H new ATOM 0 HG SER A 26 10.154 7.276 3.325 1.00 0.00 H new ATOM 346 N ASN A 27 5.462 8.221 3.990 1.00 0.00 N ATOM 347 CA ASN A 27 4.318 8.676 4.771 1.00 0.00 C ATOM 348 C ASN A 27 3.032 8.014 4.288 1.00 0.00 C ATOM 349 O ASN A 27 2.133 7.728 5.079 1.00 0.00 O ATOM 350 CB ASN A 27 4.186 10.198 4.681 1.00 0.00 C ATOM 351 CG ASN A 27 5.434 10.916 5.159 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.537 10.650 4.682 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.263 11.831 6.105 1.00 0.00 N ATOM 0 H ASN A 27 6.022 8.972 3.585 1.00 0.00 H new ATOM 0 HA ASN A 27 4.483 8.393 5.810 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.980 10.482 3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.333 10.522 5.277 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.065 12.347 6.466 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.329 12.018 6.471 1.00 0.00 H new ATOM 360 N PHE A 28 2.950 7.772 2.984 1.00 0.00 N ATOM 361 CA PHE A 28 1.774 7.143 2.394 1.00 0.00 C ATOM 362 C PHE A 28 1.721 5.658 2.739 1.00 0.00 C ATOM 363 O PHE A 28 0.642 5.080 2.876 1.00 0.00 O ATOM 364 CB PHE A 28 1.779 7.326 0.875 1.00 0.00 C ATOM 365 CG PHE A 28 0.775 6.463 0.165 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.529 6.898 -0.012 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.135 5.219 -0.327 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.455 6.106 -0.665 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.214 4.423 -0.981 1.00 0.00 C ATOM 370 CZ PHE A 28 -1.083 4.868 -1.151 1.00 0.00 C ATOM 0 H PHE A 28 3.685 8.002 2.315 1.00 0.00 H new ATOM 0 HA PHE A 28 0.889 7.626 2.808 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.577 8.372 0.642 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.775 7.101 0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.825 7.866 0.364 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.148 4.867 -0.198 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.469 6.455 -0.795 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.507 3.455 -1.359 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.805 4.249 -1.663 1.00 0.00 H new ATOM 380 N ILE A 29 2.893 5.046 2.877 1.00 0.00 N ATOM 381 CA ILE A 29 2.980 3.629 3.206 1.00 0.00 C ATOM 382 C ILE A 29 2.617 3.380 4.666 1.00 0.00 C ATOM 383 O ILE A 29 1.829 2.486 4.976 1.00 0.00 O ATOM 384 CB ILE A 29 4.392 3.075 2.939 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.794 3.324 1.484 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.449 1.590 3.264 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.198 2.863 1.158 1.00 0.00 C ATOM 0 H ILE A 29 3.795 5.510 2.766 1.00 0.00 H new ATOM 0 HA ILE A 29 2.267 3.112 2.563 1.00 0.00 H new ATOM 0 HB ILE A 29 5.099 3.595 3.586 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.090 2.811 0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.711 4.390 1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.453 1.213 3.070 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.201 1.438 4.314 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.734 1.053 2.641 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.415 3.071 0.110 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.911 3.394 1.789 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.281 1.791 1.340 1.00 0.00 H new ATOM 399 N GLN A 30 3.194 4.179 5.559 1.00 0.00 N ATOM 400 CA GLN A 30 2.929 4.045 6.986 1.00 0.00 C ATOM 401 C GLN A 30 1.472 4.366 7.302 1.00 0.00 C ATOM 402 O GLN A 30 1.032 4.242 8.445 1.00 0.00 O ATOM 403 CB GLN A 30 3.852 4.967 7.786 1.00 0.00 C ATOM 404 CG GLN A 30 5.296 4.941 7.312 1.00 0.00 C ATOM 405 CD GLN A 30 6.270 5.387 8.386 1.00 0.00 C ATOM 406 OE1 GLN A 30 6.356 6.572 8.709 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.010 4.437 8.945 1.00 0.00 N ATOM 0 H GLN A 30 3.847 4.925 5.319 1.00 0.00 H new ATOM 0 HA GLN A 30 3.124 3.011 7.271 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.476 5.988 7.723 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.818 4.679 8.837 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.551 3.931 6.992 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.400 5.588 6.441 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.906 3.467 8.646 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.683 4.677 9.673 1.00 0.00 H new ATOM 416 N HIS A 31 0.728 4.780 6.281 1.00 0.00 N ATOM 417 CA HIS A 31 -0.681 5.119 6.450 1.00 0.00 C ATOM 418 C HIS A 31 -1.573 3.950 6.046 1.00 0.00 C ATOM 419 O HIS A 31 -2.595 3.687 6.681 1.00 0.00 O ATOM 420 CB HIS A 31 -1.033 6.355 5.622 1.00 0.00 C ATOM 421 CG HIS A 31 -2.495 6.477 5.320 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.407 6.995 6.214 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.200 6.146 4.213 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.612 6.976 5.671 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.513 6.466 4.457 1.00 0.00 N ATOM 0 H HIS A 31 1.077 4.889 5.329 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.853 5.337 7.504 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.705 7.246 6.157 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.478 6.324 4.684 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.804 5.711 3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.522 7.319 6.140 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.287 6.332 3.806 1.00 0.00 H new ATOM 433 N ARG A 32 -1.182 3.252 4.984 1.00 0.00 N ATOM 434 CA ARG A 32 -1.947 2.113 4.494 1.00 0.00 C ATOM 435 C ARG A 32 -1.927 0.969 5.504 1.00 0.00 C ATOM 436 O ARG A 32 -2.639 -0.023 5.347 1.00 0.00 O ATOM 437 CB ARG A 32 -1.387 1.634 3.153 1.00 0.00 C ATOM 438 CG ARG A 32 -1.335 2.721 2.092 1.00 0.00 C ATOM 439 CD ARG A 32 -2.604 2.743 1.255 1.00 0.00 C ATOM 440 NE ARG A 32 -2.881 1.445 0.646 1.00 0.00 N ATOM 441 CZ ARG A 32 -2.200 0.956 -0.384 1.00 0.00 C ATOM 442 NH1 ARG A 32 -1.206 1.653 -0.917 1.00 0.00 N ATOM 443 NH2 ARG A 32 -2.511 -0.234 -0.883 1.00 0.00 N ATOM 0 H ARG A 32 -0.339 3.456 4.447 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.979 2.434 4.355 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.382 1.241 3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.999 0.810 2.787 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.196 3.691 2.570 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.473 2.558 1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.446 3.037 1.881 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.510 3.497 0.474 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.639 0.883 1.033 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.963 2.567 -0.536 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.685 1.275 -1.708 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.274 -0.774 -0.475 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.987 -0.608 -1.674 1.00 0.00 H new ATOM 457 N ARG A 33 -1.106 1.115 6.539 1.00 0.00 N ATOM 458 CA ARG A 33 -0.991 0.093 7.573 1.00 0.00 C ATOM 459 C ARG A 33 -2.159 0.178 8.552 1.00 0.00 C ATOM 460 O ARG A 33 -2.767 -0.836 8.896 1.00 0.00 O ATOM 461 CB ARG A 33 0.332 0.246 8.325 1.00 0.00 C ATOM 462 CG ARG A 33 1.315 1.183 7.644 1.00 0.00 C ATOM 463 CD ARG A 33 2.755 0.772 7.914 1.00 0.00 C ATOM 464 NE ARG A 33 3.292 1.414 9.110 1.00 0.00 N ATOM 465 CZ ARG A 33 4.329 0.943 9.794 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.937 -0.167 9.401 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.760 1.584 10.873 1.00 0.00 N ATOM 0 H ARG A 33 -0.511 1.931 6.684 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.015 -0.884 7.089 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.128 0.615 9.330 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.794 -0.735 8.433 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.132 1.186 6.570 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.154 2.201 7.998 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.807 -0.311 8.029 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.373 1.031 7.055 1.00 0.00 H new ATOM 0 HE ARG A 33 2.847 2.271 9.438 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.609 -0.662 8.572 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.733 -0.526 9.928 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.295 2.439 11.178 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.556 1.222 11.397 1.00 0.00 H new ATOM 481 N ILE A 34 -2.465 1.392 8.996 1.00 0.00 N ATOM 482 CA ILE A 34 -3.559 1.608 9.935 1.00 0.00 C ATOM 483 C ILE A 34 -4.779 0.775 9.557 1.00 0.00 C ATOM 484 O ILE A 34 -5.524 0.317 10.424 1.00 0.00 O ATOM 485 CB ILE A 34 -3.963 3.093 9.996 1.00 0.00 C ATOM 486 CG1 ILE A 34 -4.946 3.423 8.872 1.00 0.00 C ATOM 487 CG2 ILE A 34 -2.731 3.981 9.908 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.427 4.857 8.891 1.00 0.00 C ATOM 0 H ILE A 34 -1.971 2.241 8.721 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.200 1.298 10.916 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.455 3.282 10.950 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.470 3.221 7.913 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.807 2.759 8.947 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.033 5.027 9.952 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.063 3.760 10.741 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.213 3.792 8.968 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.121 5.019 8.066 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.933 5.059 9.835 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.575 5.528 8.785 1.00 0.00 H new ATOM 500 N HIS A 35 -4.978 0.582 8.257 1.00 0.00 N ATOM 501 CA HIS A 35 -6.107 -0.198 7.764 1.00 0.00 C ATOM 502 C HIS A 35 -5.924 -1.679 8.081 1.00 0.00 C ATOM 503 O HIS A 35 -6.886 -2.382 8.393 1.00 0.00 O ATOM 504 CB HIS A 35 -6.270 -0.003 6.256 1.00 0.00 C ATOM 505 CG HIS A 35 -6.536 1.417 5.861 1.00 0.00 C ATOM 506 ND1 HIS A 35 -5.688 2.411 5.506 1.00 0.00 N flip ATOM 507 CD2 HIS A 35 -7.803 1.957 5.802 1.00 0.00 C flip ATOM 508 CE1 HIS A 35 -6.452 3.521 5.240 1.00 0.00 C flip ATOM 509 NE2 HIS A 35 -7.724 3.221 5.426 1.00 0.00 N flip ATOM 0 H HIS A 35 -4.372 0.955 7.526 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.007 0.154 8.267 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.366 -0.348 5.754 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.090 -0.629 5.903 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.718 1.429 6.028 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.073 4.483 4.929 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.512 3.857 5.301 1.00 0.00 H new