USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 25 HIS : no HD1:sc= -0.0248 X(o=-0.081,f=-0.19) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.0563 K(o=-0.081,f=-1.4!) USER MOD Set 2.1: A 15 CYS SG : rot 141:sc= -0.286 USER MOD Set 2.2: A 18 CYS SG : rot -39:sc= 0.264 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.5 K(o=-9,f=-11) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -7.48! C(o=-9!,f=-9.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0091 X(o=-0.0091,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0199 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.156 -0.896 -1.559 1.00 0.00 N ATOM 136 CA TYR A 13 -7.131 0.141 -1.585 1.00 0.00 C ATOM 137 C TYR A 13 -5.990 -0.197 -0.630 1.00 0.00 C ATOM 138 O TYR A 13 -5.856 0.406 0.435 1.00 0.00 O ATOM 139 CB TYR A 13 -7.738 1.495 -1.214 1.00 0.00 C ATOM 140 CG TYR A 13 -8.924 1.882 -2.069 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.771 2.146 -3.424 1.00 0.00 C ATOM 142 CD2 TYR A 13 -10.196 1.984 -1.520 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.852 2.500 -4.209 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.283 2.336 -2.298 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.105 2.594 -3.641 1.00 0.00 C ATOM 146 OH TYR A 13 -12.185 2.946 -4.418 1.00 0.00 O ATOM 0 HA TYR A 13 -6.729 0.195 -2.597 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.047 1.471 -0.169 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.971 2.264 -1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.791 2.073 -3.872 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.338 1.785 -0.468 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.716 2.702 -5.261 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.266 2.409 -1.857 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.994 2.965 -3.865 1.00 0.00 H new ATOM 156 N LYS A 14 -5.168 -1.165 -1.020 1.00 0.00 N ATOM 157 CA LYS A 14 -4.036 -1.584 -0.202 1.00 0.00 C ATOM 158 C LYS A 14 -2.721 -1.108 -0.809 1.00 0.00 C ATOM 159 O LYS A 14 -2.535 -1.151 -2.026 1.00 0.00 O ATOM 160 CB LYS A 14 -4.021 -3.108 -0.057 1.00 0.00 C ATOM 161 CG LYS A 14 -2.865 -3.628 0.779 1.00 0.00 C ATOM 162 CD LYS A 14 -2.834 -5.147 0.805 1.00 0.00 C ATOM 163 CE LYS A 14 -1.440 -5.671 1.112 1.00 0.00 C ATOM 164 NZ LYS A 14 -1.472 -7.074 1.608 1.00 0.00 N ATOM 0 H LYS A 14 -5.265 -1.675 -1.898 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.146 -1.132 0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.959 -3.431 0.395 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.973 -3.558 -1.048 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.925 -3.251 0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.951 -3.248 1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.535 -5.513 1.555 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.166 -5.535 -0.158 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.826 -5.618 0.213 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.968 -5.032 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.503 -7.394 1.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.037 -7.121 2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.899 -7.688 0.885 1.00 0.00 H new ATOM 178 N CYS A 15 -1.809 -0.655 0.045 1.00 0.00 N ATOM 179 CA CYS A 15 -0.510 -0.171 -0.406 1.00 0.00 C ATOM 180 C CYS A 15 0.426 -1.336 -0.717 1.00 0.00 C ATOM 181 O CYS A 15 0.271 -2.431 -0.176 1.00 0.00 O ATOM 182 CB CYS A 15 0.118 0.733 0.656 1.00 0.00 C ATOM 183 SG CYS A 15 1.832 1.229 0.290 1.00 0.00 S ATOM 0 H CYS A 15 -1.946 -0.613 1.055 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.661 0.405 -1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.493 1.629 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.097 0.217 1.616 1.00 0.00 H new ATOM 0 HG CYS A 15 2.009 2.469 0.639 1.00 0.00 H new ATOM 188 N SER A 16 1.396 -1.091 -1.591 1.00 0.00 N ATOM 189 CA SER A 16 2.356 -2.120 -1.976 1.00 0.00 C ATOM 190 C SER A 16 3.742 -1.805 -1.422 1.00 0.00 C ATOM 191 O SER A 16 4.535 -2.708 -1.158 1.00 0.00 O ATOM 192 CB SER A 16 2.419 -2.242 -3.500 1.00 0.00 C ATOM 193 OG SER A 16 1.187 -2.703 -4.026 1.00 0.00 O ATOM 0 H SER A 16 1.539 -0.189 -2.046 1.00 0.00 H new ATOM 0 HA SER A 16 2.023 -3.069 -1.555 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.664 -1.273 -3.936 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.217 -2.929 -3.780 1.00 0.00 H new ATOM 0 HG SER A 16 1.253 -2.771 -5.001 1.00 0.00 H new ATOM 199 N GLU A 17 4.025 -0.518 -1.248 1.00 0.00 N ATOM 200 CA GLU A 17 5.315 -0.084 -0.726 1.00 0.00 C ATOM 201 C GLU A 17 5.573 -0.683 0.653 1.00 0.00 C ATOM 202 O GLU A 17 6.637 -1.249 0.907 1.00 0.00 O ATOM 203 CB GLU A 17 5.372 1.444 -0.650 1.00 0.00 C ATOM 204 CG GLU A 17 5.566 2.114 -1.999 1.00 0.00 C ATOM 205 CD GLU A 17 7.029 2.303 -2.351 1.00 0.00 C ATOM 206 OE1 GLU A 17 7.853 1.459 -1.940 1.00 0.00 O ATOM 207 OE2 GLU A 17 7.350 3.295 -3.039 1.00 0.00 O ATOM 0 H GLU A 17 3.379 0.242 -1.461 1.00 0.00 H new ATOM 0 HA GLU A 17 6.090 -0.436 -1.407 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.449 1.812 -0.201 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.187 1.736 0.012 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.085 1.514 -2.771 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.069 3.084 -1.994 1.00 0.00 H new ATOM 214 N CYS A 18 4.593 -0.553 1.541 1.00 0.00 N ATOM 215 CA CYS A 18 4.713 -1.079 2.895 1.00 0.00 C ATOM 216 C CYS A 18 3.737 -2.231 3.119 1.00 0.00 C ATOM 217 O CYS A 18 4.111 -3.285 3.632 1.00 0.00 O ATOM 218 CB CYS A 18 4.456 0.027 3.920 1.00 0.00 C ATOM 219 SG CYS A 18 2.813 0.801 3.782 1.00 0.00 S ATOM 0 H CYS A 18 3.706 -0.088 1.347 1.00 0.00 H new ATOM 0 HA CYS A 18 5.728 -1.455 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.567 -0.388 4.922 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.219 0.797 3.807 1.00 0.00 H new ATOM 0 HG CYS A 18 2.501 0.937 2.527 1.00 0.00 H new ATOM 224 N GLY A 19 2.483 -2.021 2.729 1.00 0.00 N ATOM 225 CA GLY A 19 1.473 -3.050 2.895 1.00 0.00 C ATOM 226 C GLY A 19 0.332 -2.604 3.788 1.00 0.00 C ATOM 227 O GLY A 19 -0.305 -3.423 4.451 1.00 0.00 O ATOM 0 H GLY A 19 2.149 -1.157 2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.078 -3.328 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.934 -3.942 3.318 1.00 0.00 H new ATOM 231 N LYS A 20 0.073 -1.301 3.808 1.00 0.00 N ATOM 232 CA LYS A 20 -0.998 -0.745 4.626 1.00 0.00 C ATOM 233 C LYS A 20 -2.264 -0.543 3.800 1.00 0.00 C ATOM 234 O LYS A 20 -2.215 -0.013 2.691 1.00 0.00 O ATOM 235 CB LYS A 20 -0.560 0.586 5.242 1.00 0.00 C ATOM 236 CG LYS A 20 -1.301 0.938 6.520 1.00 0.00 C ATOM 237 CD LYS A 20 -0.722 2.180 7.176 1.00 0.00 C ATOM 238 CE LYS A 20 -1.479 2.545 8.444 1.00 0.00 C ATOM 239 NZ LYS A 20 -0.719 3.511 9.285 1.00 0.00 N ATOM 0 H LYS A 20 0.591 -0.609 3.266 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.216 -1.453 5.425 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.509 0.546 5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.712 1.382 4.513 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.355 1.101 6.297 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.248 0.100 7.215 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.328 2.011 7.414 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.760 3.014 6.475 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.445 2.975 8.179 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.680 1.642 9.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.268 3.734 10.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.192 3.091 9.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.549 4.383 8.745 1.00 0.00 H new ATOM 253 N ALA A 21 -3.398 -0.966 4.350 1.00 0.00 N ATOM 254 CA ALA A 21 -4.677 -0.828 3.665 1.00 0.00 C ATOM 255 C ALA A 21 -5.553 0.218 4.345 1.00 0.00 C ATOM 256 O ALA A 21 -5.514 0.378 5.565 1.00 0.00 O ATOM 257 CB ALA A 21 -5.396 -2.168 3.614 1.00 0.00 C ATOM 0 H ALA A 21 -3.456 -1.407 5.268 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.481 -0.494 2.646 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.350 -2.050 3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.781 -2.891 3.077 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.573 -2.525 4.629 1.00 0.00 H new ATOM 263 N PHE A 22 -6.344 0.930 3.548 1.00 0.00 N ATOM 264 CA PHE A 22 -7.229 1.963 4.074 1.00 0.00 C ATOM 265 C PHE A 22 -8.672 1.710 3.648 1.00 0.00 C ATOM 266 O PHE A 22 -8.949 0.808 2.857 1.00 0.00 O ATOM 267 CB PHE A 22 -6.778 3.344 3.593 1.00 0.00 C ATOM 268 CG PHE A 22 -5.386 3.705 4.027 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.284 3.172 3.378 1.00 0.00 C ATOM 270 CD2 PHE A 22 -5.180 4.576 5.084 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.001 3.503 3.775 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.901 4.911 5.486 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.810 4.373 4.831 1.00 0.00 C ATOM 0 H PHE A 22 -6.390 0.810 2.536 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.179 1.931 5.162 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.830 3.376 2.505 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.473 4.095 3.968 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.428 2.490 2.553 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.029 4.999 5.600 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.150 3.082 3.260 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.754 5.592 6.311 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.809 4.632 5.144 1.00 0.00 H new ATOM 283 N HIS A 23 -9.589 2.513 4.180 1.00 0.00 N ATOM 284 CA HIS A 23 -11.004 2.377 3.856 1.00 0.00 C ATOM 285 C HIS A 23 -11.334 3.094 2.550 1.00 0.00 C ATOM 286 O HIS A 23 -11.875 2.494 1.621 1.00 0.00 O ATOM 287 CB HIS A 23 -11.864 2.936 4.990 1.00 0.00 C ATOM 288 CG HIS A 23 -11.369 2.570 6.355 1.00 0.00 C ATOM 289 ND1 HIS A 23 -11.453 1.293 6.868 1.00 0.00 N ATOM 290 CD2 HIS A 23 -10.779 3.321 7.313 1.00 0.00 C ATOM 291 CE1 HIS A 23 -10.938 1.275 8.084 1.00 0.00 C ATOM 292 NE2 HIS A 23 -10.521 2.493 8.378 1.00 0.00 N ATOM 0 H HIS A 23 -9.377 3.264 4.837 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.223 1.316 3.733 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.901 4.022 4.905 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.885 2.572 4.873 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.553 4.375 7.252 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.870 0.411 8.728 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.079 2.773 9.254 1.00 0.00 H new ATOM 300 N ARG A 24 -11.006 4.380 2.488 1.00 0.00 N ATOM 301 CA ARG A 24 -11.269 5.179 1.297 1.00 0.00 C ATOM 302 C ARG A 24 -9.982 5.436 0.519 1.00 0.00 C ATOM 303 O ARG A 24 -8.937 5.723 1.105 1.00 0.00 O ATOM 304 CB ARG A 24 -11.920 6.508 1.682 1.00 0.00 C ATOM 305 CG ARG A 24 -13.249 6.350 2.402 1.00 0.00 C ATOM 306 CD ARG A 24 -13.885 7.699 2.699 1.00 0.00 C ATOM 307 NE ARG A 24 -14.238 8.419 1.478 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.252 8.078 0.691 1.00 0.00 C ATOM 309 NH1 ARG A 24 -16.010 7.034 0.996 1.00 0.00 N ATOM 310 NH2 ARG A 24 -15.509 8.783 -0.403 1.00 0.00 N ATOM 0 H ARG A 24 -10.558 4.891 3.248 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.953 4.619 0.659 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.235 7.067 2.320 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.073 7.102 0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.927 5.754 1.791 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.097 5.805 3.334 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.779 7.553 3.305 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.196 8.303 3.289 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.675 9.228 1.215 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.815 6.491 1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.788 6.774 0.390 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.928 9.587 -0.640 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.288 8.521 -1.007 1.00 0.00 H new ATOM 324 N HIS A 25 -10.064 5.332 -0.803 1.00 0.00 N ATOM 325 CA HIS A 25 -8.905 5.554 -1.661 1.00 0.00 C ATOM 326 C HIS A 25 -8.139 6.800 -1.228 1.00 0.00 C ATOM 327 O HIS A 25 -6.949 6.734 -0.918 1.00 0.00 O ATOM 328 CB HIS A 25 -9.343 5.691 -3.120 1.00 0.00 C ATOM 329 CG HIS A 25 -8.216 5.995 -4.058 1.00 0.00 C ATOM 330 ND1 HIS A 25 -7.873 7.277 -4.433 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.349 5.173 -4.696 1.00 0.00 C ATOM 332 CE1 HIS A 25 -6.846 7.231 -5.262 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.509 5.966 -5.438 1.00 0.00 N ATOM 0 H HIS A 25 -10.920 5.095 -1.304 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.244 4.692 -1.567 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.826 4.766 -3.434 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.090 6.482 -3.194 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.323 4.095 -4.633 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.364 8.083 -5.718 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.748 5.632 -6.029 1.00 0.00 H new ATOM 341 N THR A 26 -8.829 7.936 -1.209 1.00 0.00 N ATOM 342 CA THR A 26 -8.214 9.198 -0.816 1.00 0.00 C ATOM 343 C THR A 26 -7.223 8.994 0.325 1.00 0.00 C ATOM 344 O THR A 26 -6.071 9.419 0.243 1.00 0.00 O ATOM 345 CB THR A 26 -9.273 10.229 -0.384 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.284 10.344 -1.391 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.636 11.589 -0.140 1.00 0.00 C ATOM 0 H THR A 26 -9.815 8.008 -1.461 1.00 0.00 H new ATOM 0 HA THR A 26 -7.685 9.578 -1.690 1.00 0.00 H new ATOM 0 HB THR A 26 -9.725 9.885 0.546 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.955 11.000 -1.108 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.403 12.301 0.164 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.887 11.504 0.648 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.160 11.938 -1.057 1.00 0.00 H new ATOM 355 N HIS A 27 -7.680 8.341 1.389 1.00 0.00 N ATOM 356 CA HIS A 27 -6.832 8.080 2.547 1.00 0.00 C ATOM 357 C HIS A 27 -5.535 7.395 2.128 1.00 0.00 C ATOM 358 O HIS A 27 -4.445 7.807 2.529 1.00 0.00 O ATOM 359 CB HIS A 27 -7.575 7.212 3.564 1.00 0.00 C ATOM 360 CG HIS A 27 -8.600 7.963 4.356 1.00 0.00 C ATOM 361 ND1 HIS A 27 -9.059 7.540 5.585 1.00 0.00 N ATOM 362 CD2 HIS A 27 -9.256 9.117 4.088 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.953 8.400 6.039 1.00 0.00 C ATOM 364 NE2 HIS A 27 -10.091 9.367 5.149 1.00 0.00 N ATOM 0 H HIS A 27 -8.632 7.983 1.473 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.584 9.036 3.008 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.063 6.390 3.040 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.852 6.769 4.249 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.143 9.727 3.204 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.481 8.325 6.978 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.716 10.168 5.236 1.00 0.00 H new ATOM 372 N LEU A 28 -5.659 6.349 1.319 1.00 0.00 N ATOM 373 CA LEU A 28 -4.496 5.606 0.845 1.00 0.00 C ATOM 374 C LEU A 28 -3.534 6.521 0.095 1.00 0.00 C ATOM 375 O LEU A 28 -2.342 6.566 0.396 1.00 0.00 O ATOM 376 CB LEU A 28 -4.936 4.455 -0.062 1.00 0.00 C ATOM 377 CG LEU A 28 -3.825 3.760 -0.850 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.989 2.882 0.067 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.413 2.939 -1.988 1.00 0.00 C ATOM 0 H LEU A 28 -6.553 5.996 0.977 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.978 5.198 1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.441 3.708 0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.672 4.837 -0.770 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.176 4.524 -1.277 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.204 2.396 -0.512 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.538 3.496 0.847 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.625 2.124 0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.608 2.451 -2.538 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.085 2.183 -1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.967 3.594 -2.660 1.00 0.00 H new ATOM 391 N ASN A 29 -4.061 7.251 -0.882 1.00 0.00 N ATOM 392 CA ASN A 29 -3.249 8.168 -1.675 1.00 0.00 C ATOM 393 C ASN A 29 -2.383 9.045 -0.775 1.00 0.00 C ATOM 394 O ASN A 29 -1.161 9.081 -0.918 1.00 0.00 O ATOM 395 CB ASN A 29 -4.143 9.045 -2.554 1.00 0.00 C ATOM 396 CG ASN A 29 -3.401 9.613 -3.748 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.248 10.030 -3.636 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.061 9.632 -4.900 1.00 0.00 N ATOM 0 H ASN A 29 -5.046 7.226 -1.144 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.594 7.575 -2.313 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.993 8.458 -2.903 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.545 9.863 -1.957 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.613 10.003 -5.738 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.016 9.276 -4.947 1.00 0.00 H new ATOM 405 N GLU A 30 -3.026 9.749 0.151 1.00 0.00 N ATOM 406 CA GLU A 30 -2.314 10.626 1.073 1.00 0.00 C ATOM 407 C GLU A 30 -1.198 9.872 1.789 1.00 0.00 C ATOM 408 O GLU A 30 -0.136 10.430 2.070 1.00 0.00 O ATOM 409 CB GLU A 30 -3.283 11.219 2.098 1.00 0.00 C ATOM 410 CG GLU A 30 -4.228 12.255 1.514 1.00 0.00 C ATOM 411 CD GLU A 30 -5.274 12.718 2.509 1.00 0.00 C ATOM 412 OE1 GLU A 30 -6.190 11.928 2.818 1.00 0.00 O ATOM 413 OE2 GLU A 30 -5.177 13.871 2.980 1.00 0.00 O ATOM 0 H GLU A 30 -4.037 9.729 0.283 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.869 11.435 0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.869 10.413 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.710 11.676 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.652 13.115 1.172 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.725 11.836 0.639 1.00 0.00 H new ATOM 420 N HIS A 31 -1.446 8.599 2.083 1.00 0.00 N ATOM 421 CA HIS A 31 -0.462 7.767 2.767 1.00 0.00 C ATOM 422 C HIS A 31 0.731 7.480 1.860 1.00 0.00 C ATOM 423 O HIS A 31 1.883 7.625 2.270 1.00 0.00 O ATOM 424 CB HIS A 31 -1.101 6.454 3.220 1.00 0.00 C ATOM 425 CG HIS A 31 -0.126 5.323 3.339 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.447 4.946 4.535 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.376 4.484 2.403 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.260 3.926 4.329 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.235 3.625 3.043 1.00 0.00 N ATOM 0 H HIS A 31 -2.319 8.122 1.858 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.107 8.311 3.642 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.585 6.609 4.184 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.882 6.176 2.512 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.144 4.489 1.348 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.846 3.423 5.084 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.767 2.877 2.598 1.00 0.00 H new ATOM 437 N ARG A 32 0.447 7.072 0.628 1.00 0.00 N ATOM 438 CA ARG A 32 1.496 6.763 -0.336 1.00 0.00 C ATOM 439 C ARG A 32 2.600 7.815 -0.294 1.00 0.00 C ATOM 440 O ARG A 32 3.737 7.553 -0.687 1.00 0.00 O ATOM 441 CB ARG A 32 0.913 6.676 -1.747 1.00 0.00 C ATOM 442 CG ARG A 32 -0.066 5.528 -1.932 1.00 0.00 C ATOM 443 CD ARG A 32 -0.382 5.296 -3.401 1.00 0.00 C ATOM 444 NE ARG A 32 -1.726 4.758 -3.594 1.00 0.00 N ATOM 445 CZ ARG A 32 -2.417 4.893 -4.721 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.893 5.545 -5.750 1.00 0.00 N ATOM 447 NH2 ARG A 32 -3.635 4.375 -4.819 1.00 0.00 N ATOM 0 H ARG A 32 -0.501 6.948 0.273 1.00 0.00 H new ATOM 0 HA ARG A 32 1.927 5.798 -0.069 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.409 7.614 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.729 6.566 -2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.352 4.619 -1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.987 5.743 -1.390 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.286 6.236 -3.945 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.349 4.607 -3.824 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.158 4.251 -2.821 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.957 5.944 -5.678 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.426 5.647 -6.614 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.041 3.873 -4.029 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.165 4.479 -5.684 1.00 0.00 H new ATOM 461 N ARG A 33 2.257 9.007 0.185 1.00 0.00 N ATOM 462 CA ARG A 33 3.217 10.099 0.277 1.00 0.00 C ATOM 463 C ARG A 33 4.492 9.645 0.981 1.00 0.00 C ATOM 464 O ARG A 33 5.599 9.880 0.495 1.00 0.00 O ATOM 465 CB ARG A 33 2.604 11.285 1.024 1.00 0.00 C ATOM 466 CG ARG A 33 1.574 12.051 0.210 1.00 0.00 C ATOM 467 CD ARG A 33 1.478 13.501 0.656 1.00 0.00 C ATOM 468 NE ARG A 33 0.595 14.282 -0.206 1.00 0.00 N ATOM 469 CZ ARG A 33 0.643 15.606 -0.301 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.527 16.293 0.409 1.00 0.00 N ATOM 471 NH2 ARG A 33 -0.194 16.246 -1.108 1.00 0.00 N ATOM 0 H ARG A 33 1.321 9.240 0.515 1.00 0.00 H new ATOM 0 HA ARG A 33 3.473 10.410 -0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.136 10.924 1.940 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.400 11.967 1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.840 12.011 -0.846 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.600 11.573 0.311 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.111 13.541 1.682 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.473 13.947 0.655 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.097 13.783 -0.766 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.172 15.805 1.030 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.562 17.310 0.334 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.875 15.721 -1.656 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.156 17.263 -1.180 1.00 0.00 H new ATOM 485 N ILE A 34 4.328 8.994 2.128 1.00 0.00 N ATOM 486 CA ILE A 34 5.466 8.506 2.898 1.00 0.00 C ATOM 487 C ILE A 34 6.484 7.816 1.997 1.00 0.00 C ATOM 488 O ILE A 34 7.664 7.717 2.338 1.00 0.00 O ATOM 489 CB ILE A 34 5.021 7.524 3.998 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.528 6.216 3.376 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.934 8.150 4.859 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.494 5.059 4.349 1.00 0.00 C ATOM 0 H ILE A 34 3.419 8.792 2.544 1.00 0.00 H new ATOM 0 HA ILE A 34 5.928 9.376 3.364 1.00 0.00 H new ATOM 0 HB ILE A 34 5.878 7.302 4.634 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.527 6.370 2.972 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.174 5.956 2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.630 7.444 5.632 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.317 9.057 5.327 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.075 8.398 4.236 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.135 4.165 3.839 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.497 4.878 4.735 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.825 5.298 5.176 1.00 0.00 H new ATOM 504 N HIS A 35 6.022 7.341 0.845 1.00 0.00 N ATOM 505 CA HIS A 35 6.893 6.661 -0.107 1.00 0.00 C ATOM 506 C HIS A 35 7.344 7.616 -1.208 1.00 0.00 C ATOM 507 O HIS A 35 8.400 7.430 -1.813 1.00 0.00 O ATOM 508 CB HIS A 35 6.175 5.459 -0.720 1.00 0.00 C ATOM 509 CG HIS A 35 5.576 4.537 0.296 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.318 3.917 1.280 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.297 4.132 0.480 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.522 3.169 2.023 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.290 3.282 1.558 1.00 0.00 N ATOM 0 H HIS A 35 5.049 7.414 0.548 1.00 0.00 H new ATOM 0 HA HIS A 35 7.775 6.312 0.430 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.387 5.816 -1.383 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.880 4.900 -1.335 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.324 4.020 1.413 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.442 4.423 -0.111 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.826 2.567 2.867 1.00 0.00 H new ATOM 521 N THR A 36 6.535 8.640 -1.464 1.00 0.00 N ATOM 522 CA THR A 36 6.849 9.623 -2.494 1.00 0.00 C ATOM 523 C THR A 36 6.994 11.018 -1.896 1.00 0.00 C ATOM 524 O THR A 36 6.112 11.863 -2.046 1.00 0.00 O ATOM 525 CB THR A 36 5.766 9.656 -3.588 1.00 0.00 C ATOM 526 OG1 THR A 36 6.025 10.727 -4.502 1.00 0.00 O ATOM 527 CG2 THR A 36 4.384 9.827 -2.977 1.00 0.00 C ATOM 0 H THR A 36 5.658 8.810 -0.972 1.00 0.00 H new ATOM 0 HA THR A 36 7.796 9.321 -2.941 1.00 0.00 H new ATOM 0 HB THR A 36 5.794 8.707 -4.124 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.333 10.740 -5.195 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.636 9.847 -3.769 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.178 8.994 -2.305 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.346 10.762 -2.418 1.00 0.00 H new