USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 -177:sc= -0.951 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.101 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -5.08! K(o=-6.1!,f=-9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= 0.0193 K(o=-6.1,f=-7.1) USER MOD Set 2.1: A 13 SER OG : rot 27:sc= 0.322 USER MOD Set 2.2: A 25 SER OG : rot -7:sc= 0.344 USER MOD Single : A 16 GLN : amide:sc= -2.07 K(o=-2.1,f=-3.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -5.4! C(o=-5.4!,f=-6.4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -5.063 2.568 2.201 1.00 0.00 N ATOM 137 CA SER A 13 -3.788 1.921 1.917 1.00 0.00 C ATOM 138 C SER A 13 -3.841 0.438 2.268 1.00 0.00 C ATOM 139 O SER A 13 -3.660 0.057 3.424 1.00 0.00 O ATOM 140 CB SER A 13 -2.661 2.602 2.696 1.00 0.00 C ATOM 141 OG SER A 13 -2.732 4.012 2.568 1.00 0.00 O ATOM 0 HA SER A 13 -3.591 2.017 0.849 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.724 2.326 3.749 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.697 2.249 2.330 1.00 0.00 H new ATOM 0 HG SER A 13 -3.660 4.279 2.402 1.00 0.00 H new ATOM 147 N GLU A 14 -4.090 -0.394 1.262 1.00 0.00 N ATOM 148 CA GLU A 14 -4.167 -1.836 1.465 1.00 0.00 C ATOM 149 C GLU A 14 -3.010 -2.547 0.770 1.00 0.00 C ATOM 150 O GLU A 14 -2.587 -2.151 -0.317 1.00 0.00 O ATOM 151 CB GLU A 14 -5.500 -2.376 0.942 1.00 0.00 C ATOM 152 CG GLU A 14 -5.531 -3.889 0.804 1.00 0.00 C ATOM 153 CD GLU A 14 -6.816 -4.391 0.173 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.895 -3.881 0.542 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.742 -5.293 -0.687 1.00 0.00 O ATOM 0 H GLU A 14 -4.242 -0.095 0.299 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.099 -2.030 2.535 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.298 -2.065 1.616 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.709 -1.927 -0.029 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.683 -4.212 0.200 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.413 -4.342 1.788 1.00 0.00 H new ATOM 162 N CYS A 15 -2.501 -3.597 1.405 1.00 0.00 N ATOM 163 CA CYS A 15 -1.392 -4.363 0.850 1.00 0.00 C ATOM 164 C CYS A 15 -1.892 -5.392 -0.160 1.00 0.00 C ATOM 165 O CYS A 15 -2.474 -6.410 0.214 1.00 0.00 O ATOM 166 CB CYS A 15 -0.618 -5.064 1.969 1.00 0.00 C ATOM 167 SG CYS A 15 1.059 -5.594 1.495 1.00 0.00 S ATOM 0 H CYS A 15 -2.839 -3.937 2.305 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.726 -3.670 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.547 -4.391 2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.184 -5.936 2.296 1.00 0.00 H new ATOM 0 HG CYS A 15 1.608 -6.233 2.485 1.00 0.00 H new ATOM 172 N GLN A 16 -1.661 -5.118 -1.439 1.00 0.00 N ATOM 173 CA GLN A 16 -2.089 -6.020 -2.502 1.00 0.00 C ATOM 174 C GLN A 16 -1.339 -7.346 -2.427 1.00 0.00 C ATOM 175 O GLN A 16 -1.787 -8.354 -2.971 1.00 0.00 O ATOM 176 CB GLN A 16 -1.867 -5.372 -3.870 1.00 0.00 C ATOM 177 CG GLN A 16 -0.424 -4.966 -4.124 1.00 0.00 C ATOM 178 CD GLN A 16 0.408 -6.096 -4.697 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.128 -7.070 -5.226 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.726 -5.972 -4.595 1.00 0.00 N ATOM 0 H GLN A 16 -1.180 -4.279 -1.765 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.153 -6.217 -2.369 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.182 -6.068 -4.648 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.504 -4.491 -3.953 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.404 -4.121 -4.812 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.024 -4.628 -3.190 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.128 -5.147 -4.149 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.337 -6.701 -4.963 1.00 0.00 H new ATOM 189 N GLU A 17 -0.195 -7.335 -1.749 1.00 0.00 N ATOM 190 CA GLU A 17 0.617 -8.537 -1.604 1.00 0.00 C ATOM 191 C GLU A 17 -0.131 -9.607 -0.814 1.00 0.00 C ATOM 192 O GLU A 17 -0.270 -10.745 -1.264 1.00 0.00 O ATOM 193 CB GLU A 17 1.939 -8.205 -0.910 1.00 0.00 C ATOM 194 CG GLU A 17 2.956 -7.540 -1.822 1.00 0.00 C ATOM 195 CD GLU A 17 3.849 -8.542 -2.529 1.00 0.00 C ATOM 196 OE1 GLU A 17 4.840 -8.990 -1.916 1.00 0.00 O ATOM 197 OE2 GLU A 17 3.555 -8.878 -3.695 1.00 0.00 O ATOM 0 H GLU A 17 0.189 -6.508 -1.292 1.00 0.00 H new ATOM 0 HA GLU A 17 0.826 -8.926 -2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.740 -7.549 -0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.369 -9.123 -0.508 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.433 -6.937 -2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.573 -6.859 -1.236 1.00 0.00 H new ATOM 204 N CYS A 18 -0.610 -9.234 0.368 1.00 0.00 N ATOM 205 CA CYS A 18 -1.343 -10.160 1.223 1.00 0.00 C ATOM 206 C CYS A 18 -2.814 -9.766 1.317 1.00 0.00 C ATOM 207 O CYS A 18 -3.699 -10.620 1.306 1.00 0.00 O ATOM 208 CB CYS A 18 -0.723 -10.195 2.621 1.00 0.00 C ATOM 209 SG CYS A 18 -0.540 -8.556 3.395 1.00 0.00 S ATOM 0 H CYS A 18 -0.504 -8.297 0.756 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.279 -11.153 0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.340 -10.822 3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.257 -10.668 2.560 1.00 0.00 H new ATOM 0 HG CYS A 18 0.043 -7.746 2.562 1.00 0.00 H new ATOM 214 N GLY A 19 -3.068 -8.464 1.409 1.00 0.00 N ATOM 215 CA GLY A 19 -4.432 -7.978 1.503 1.00 0.00 C ATOM 216 C GLY A 19 -4.749 -7.400 2.868 1.00 0.00 C ATOM 217 O GLY A 19 -5.833 -7.620 3.408 1.00 0.00 O ATOM 0 H GLY A 19 -2.353 -7.737 1.420 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.596 -7.215 0.742 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.121 -8.795 1.289 1.00 0.00 H new ATOM 221 N LYS A 20 -3.800 -6.658 3.429 1.00 0.00 N ATOM 222 CA LYS A 20 -3.982 -6.046 4.740 1.00 0.00 C ATOM 223 C LYS A 20 -4.238 -4.548 4.610 1.00 0.00 C ATOM 224 O LYS A 20 -3.359 -3.793 4.194 1.00 0.00 O ATOM 225 CB LYS A 20 -2.749 -6.290 5.614 1.00 0.00 C ATOM 226 CG LYS A 20 -3.063 -6.366 7.099 1.00 0.00 C ATOM 227 CD LYS A 20 -2.027 -7.189 7.845 1.00 0.00 C ATOM 228 CE LYS A 20 -1.998 -6.839 9.325 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.209 -7.333 10.036 1.00 0.00 N ATOM 0 H LYS A 20 -2.897 -6.466 2.996 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.851 -6.505 5.211 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.272 -7.220 5.304 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.029 -5.490 5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.099 -5.360 7.516 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.050 -6.806 7.241 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.248 -8.250 7.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.042 -7.017 7.410 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.107 -7.270 9.783 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.925 -5.758 9.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.151 -7.074 11.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.058 -6.903 9.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.266 -8.368 9.947 1.00 0.00 H new ATOM 243 N ILE A 21 -5.445 -4.125 4.969 1.00 0.00 N ATOM 244 CA ILE A 21 -5.815 -2.717 4.895 1.00 0.00 C ATOM 245 C ILE A 21 -5.144 -1.914 6.004 1.00 0.00 C ATOM 246 O ILE A 21 -4.964 -2.404 7.119 1.00 0.00 O ATOM 247 CB ILE A 21 -7.340 -2.530 4.992 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.034 -3.191 3.799 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.689 -1.051 5.061 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.365 -4.649 4.024 1.00 0.00 C ATOM 0 H ILE A 21 -6.184 -4.738 5.314 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.473 -2.351 3.927 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.692 -3.010 5.905 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.953 -2.648 3.577 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.393 -3.104 2.922 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.771 -0.935 5.129 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.220 -0.607 5.939 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.326 -0.549 4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.855 -5.052 3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.447 -5.205 4.216 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.032 -4.743 4.881 1.00 0.00 H new ATOM 262 N PHE A 22 -4.777 -0.676 5.690 1.00 0.00 N ATOM 263 CA PHE A 22 -4.126 0.198 6.660 1.00 0.00 C ATOM 264 C PHE A 22 -4.696 1.611 6.587 1.00 0.00 C ATOM 265 O PHE A 22 -4.789 2.200 5.510 1.00 0.00 O ATOM 266 CB PHE A 22 -2.616 0.231 6.416 1.00 0.00 C ATOM 267 CG PHE A 22 -1.953 -1.108 6.573 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.566 -1.561 7.824 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.717 -1.913 5.471 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.957 -2.792 7.973 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.108 -3.145 5.613 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.727 -3.585 6.866 1.00 0.00 C ATOM 0 H PHE A 22 -4.919 -0.255 4.772 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.317 -0.201 7.656 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.427 0.605 5.410 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.159 0.937 7.110 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.743 -0.944 8.693 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.012 -1.574 4.489 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.661 -3.134 8.954 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.930 -3.763 4.746 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.250 -4.547 6.980 1.00 0.00 H new ATOM 282 N ARG A 23 -5.075 2.150 7.742 1.00 0.00 N ATOM 283 CA ARG A 23 -5.638 3.493 7.809 1.00 0.00 C ATOM 284 C ARG A 23 -4.850 4.458 6.927 1.00 0.00 C ATOM 285 O ARG A 23 -5.338 4.905 5.889 1.00 0.00 O ATOM 286 CB ARG A 23 -5.641 3.995 9.255 1.00 0.00 C ATOM 287 CG ARG A 23 -6.565 5.180 9.485 1.00 0.00 C ATOM 288 CD ARG A 23 -8.003 4.733 9.694 1.00 0.00 C ATOM 289 NE ARG A 23 -8.842 5.810 10.214 1.00 0.00 N ATOM 290 CZ ARG A 23 -10.110 5.646 10.573 1.00 0.00 C ATOM 291 NH1 ARG A 23 -10.683 4.455 10.469 1.00 0.00 N ATOM 292 NH2 ARG A 23 -10.808 6.675 11.037 1.00 0.00 N ATOM 0 H ARG A 23 -5.002 1.677 8.643 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.664 3.449 7.443 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.939 3.179 9.914 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.626 4.276 9.535 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.227 5.742 10.356 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.513 5.854 8.630 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.413 4.378 8.748 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.024 3.891 10.386 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.431 6.739 10.306 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.150 3.662 10.113 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.657 4.332 10.745 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.371 7.593 11.118 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.782 6.548 11.312 1.00 0.00 H new ATOM 306 N HIS A 24 -3.629 4.774 7.347 1.00 0.00 N ATOM 307 CA HIS A 24 -2.774 5.685 6.595 1.00 0.00 C ATOM 308 C HIS A 24 -1.631 4.928 5.924 1.00 0.00 C ATOM 309 O HIS A 24 -1.141 3.930 6.452 1.00 0.00 O ATOM 310 CB HIS A 24 -2.212 6.768 7.517 1.00 0.00 C ATOM 311 CG HIS A 24 -1.869 6.270 8.887 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.574 6.038 9.301 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.660 5.961 9.940 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.584 5.607 10.549 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.838 5.551 10.961 1.00 0.00 N ATOM 0 H HIS A 24 -3.210 4.413 8.204 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.379 6.156 5.820 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.319 7.195 7.060 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.941 7.573 7.604 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.738 6.025 9.972 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.285 5.345 11.134 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.146 5.252 11.886 1.00 0.00 H new ATOM 323 N SER A 25 -1.213 5.410 4.759 1.00 0.00 N ATOM 324 CA SER A 25 -0.131 4.777 4.013 1.00 0.00 C ATOM 325 C SER A 25 0.977 4.313 4.954 1.00 0.00 C ATOM 326 O SER A 25 1.379 3.150 4.932 1.00 0.00 O ATOM 327 CB SER A 25 0.437 5.746 2.975 1.00 0.00 C ATOM 328 OG SER A 25 -0.502 5.998 1.944 1.00 0.00 O ATOM 0 H SER A 25 -1.607 6.237 4.310 1.00 0.00 H new ATOM 0 HA SER A 25 -0.537 3.905 3.500 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.710 6.683 3.459 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.349 5.331 2.547 1.00 0.00 H new ATOM 0 HG SER A 25 -1.280 5.413 2.059 1.00 0.00 H new ATOM 334 N SER A 26 1.468 5.233 5.779 1.00 0.00 N ATOM 335 CA SER A 26 2.533 4.921 6.725 1.00 0.00 C ATOM 336 C SER A 26 2.399 3.491 7.241 1.00 0.00 C ATOM 337 O SER A 26 3.257 2.645 6.989 1.00 0.00 O ATOM 338 CB SER A 26 2.506 5.903 7.897 1.00 0.00 C ATOM 339 OG SER A 26 2.329 7.234 7.444 1.00 0.00 O ATOM 0 H SER A 26 1.145 6.200 5.811 1.00 0.00 H new ATOM 0 HA SER A 26 3.487 5.013 6.205 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.698 5.637 8.579 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.436 5.828 8.460 1.00 0.00 H new ATOM 0 HG SER A 26 2.313 7.842 8.213 1.00 0.00 H new ATOM 345 N LEU A 27 1.317 3.230 7.966 1.00 0.00 N ATOM 346 CA LEU A 27 1.069 1.903 8.520 1.00 0.00 C ATOM 347 C LEU A 27 1.414 0.817 7.505 1.00 0.00 C ATOM 348 O LEU A 27 2.069 -0.171 7.837 1.00 0.00 O ATOM 349 CB LEU A 27 -0.394 1.772 8.947 1.00 0.00 C ATOM 350 CG LEU A 27 -0.741 2.321 10.331 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.241 2.529 10.462 1.00 0.00 C ATOM 352 CD2 LEU A 27 -0.233 1.385 11.418 1.00 0.00 C ATOM 0 H LEU A 27 0.597 3.919 8.184 1.00 0.00 H new ATOM 0 HA LEU A 27 1.708 1.775 9.394 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.014 2.282 8.210 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.667 0.717 8.918 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.250 3.286 10.452 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.469 2.920 11.454 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.577 3.238 9.706 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.754 1.578 10.321 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.489 1.791 12.397 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.696 0.405 11.300 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.850 1.287 11.337 1.00 0.00 H new ATOM 364 N LEU A 28 0.970 1.008 6.268 1.00 0.00 N ATOM 365 CA LEU A 28 1.233 0.046 5.204 1.00 0.00 C ATOM 366 C LEU A 28 2.708 0.053 4.815 1.00 0.00 C ATOM 367 O LEU A 28 3.289 -0.993 4.525 1.00 0.00 O ATOM 368 CB LEU A 28 0.370 0.361 3.980 1.00 0.00 C ATOM 369 CG LEU A 28 0.786 -0.317 2.674 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.575 -1.821 2.762 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.010 0.264 1.501 1.00 0.00 C ATOM 0 H LEU A 28 0.426 1.820 5.977 1.00 0.00 H new ATOM 0 HA LEU A 28 0.979 -0.947 5.575 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.658 0.076 4.202 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.376 1.440 3.824 1.00 0.00 H new ATOM 0 HG LEU A 28 1.847 -0.129 2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.877 -2.286 1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.175 -2.226 3.577 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.478 -2.030 2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.319 -0.230 0.580 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.057 0.107 1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.212 1.332 1.425 1.00 0.00 H new ATOM 383 N ILE A 29 3.308 1.239 4.815 1.00 0.00 N ATOM 384 CA ILE A 29 4.716 1.381 4.466 1.00 0.00 C ATOM 385 C ILE A 29 5.601 0.577 5.412 1.00 0.00 C ATOM 386 O ILE A 29 6.599 -0.010 4.995 1.00 0.00 O ATOM 387 CB ILE A 29 5.158 2.856 4.498 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.271 3.697 3.577 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.619 2.981 4.092 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.489 5.187 3.723 1.00 0.00 C ATOM 0 H ILE A 29 2.841 2.114 5.053 1.00 0.00 H new ATOM 0 HA ILE A 29 4.829 0.998 3.452 1.00 0.00 H new ATOM 0 HB ILE A 29 5.051 3.229 5.516 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.460 3.410 2.543 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.226 3.469 3.785 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.916 4.029 4.120 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.239 2.410 4.783 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.750 2.593 3.082 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.827 5.720 3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.272 5.488 4.748 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.525 5.428 3.486 1.00 0.00 H new ATOM 402 N GLU A 30 5.227 0.553 6.687 1.00 0.00 N ATOM 403 CA GLU A 30 5.987 -0.181 7.692 1.00 0.00 C ATOM 404 C GLU A 30 5.692 -1.676 7.613 1.00 0.00 C ATOM 405 O GLU A 30 6.515 -2.504 8.004 1.00 0.00 O ATOM 406 CB GLU A 30 5.659 0.341 9.093 1.00 0.00 C ATOM 407 CG GLU A 30 6.148 1.757 9.344 1.00 0.00 C ATOM 408 CD GLU A 30 7.659 1.848 9.423 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.299 2.018 8.364 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.203 1.748 10.543 1.00 0.00 O ATOM 0 H GLU A 30 4.403 1.033 7.049 1.00 0.00 H new ATOM 0 HA GLU A 30 7.047 -0.026 7.493 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.580 0.307 9.241 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.104 -0.325 9.833 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.790 2.408 8.546 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.717 2.127 10.274 1.00 0.00 H new ATOM 417 N HIS A 31 4.511 -2.014 7.104 1.00 0.00 N ATOM 418 CA HIS A 31 4.106 -3.409 6.973 1.00 0.00 C ATOM 419 C HIS A 31 4.784 -4.061 5.772 1.00 0.00 C ATOM 420 O HIS A 31 5.309 -5.170 5.870 1.00 0.00 O ATOM 421 CB HIS A 31 2.587 -3.511 6.833 1.00 0.00 C ATOM 422 CG HIS A 31 2.130 -4.765 6.154 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.756 -5.900 6.842 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.987 -5.058 4.840 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.404 -6.838 5.981 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.535 -6.352 4.759 1.00 0.00 N ATOM 0 H HIS A 31 3.818 -1.341 6.776 1.00 0.00 H new ATOM 0 HA HIS A 31 4.416 -3.937 7.875 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.135 -3.459 7.823 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.224 -2.651 6.271 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.752 -6.000 7.857 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.190 -4.397 4.010 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.067 -7.833 6.233 1.00 0.00 H new ATOM 434 N GLN A 32 4.768 -3.365 4.639 1.00 0.00 N ATOM 435 CA GLN A 32 5.380 -3.878 3.419 1.00 0.00 C ATOM 436 C GLN A 32 6.793 -4.383 3.690 1.00 0.00 C ATOM 437 O GLN A 32 7.187 -5.443 3.206 1.00 0.00 O ATOM 438 CB GLN A 32 5.411 -2.790 2.344 1.00 0.00 C ATOM 439 CG GLN A 32 4.039 -2.441 1.791 1.00 0.00 C ATOM 440 CD GLN A 32 4.106 -1.446 0.649 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.065 -0.684 0.530 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.084 -1.449 -0.199 1.00 0.00 N ATOM 0 H GLN A 32 4.338 -2.445 4.541 1.00 0.00 H new ATOM 0 HA GLN A 32 4.778 -4.714 3.063 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.864 -1.891 2.762 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.051 -3.119 1.525 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.548 -3.351 1.447 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.423 -2.030 2.591 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.309 -2.098 -0.062 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.074 -0.802 -0.987 1.00 0.00 H new ATOM 451 N ALA A 33 7.552 -3.616 4.467 1.00 0.00 N ATOM 452 CA ALA A 33 8.921 -3.987 4.803 1.00 0.00 C ATOM 453 C ALA A 33 9.011 -5.459 5.190 1.00 0.00 C ATOM 454 O ALA A 33 9.928 -6.167 4.771 1.00 0.00 O ATOM 455 CB ALA A 33 9.443 -3.110 5.931 1.00 0.00 C ATOM 0 H ALA A 33 7.242 -2.734 4.875 1.00 0.00 H new ATOM 0 HA ALA A 33 9.541 -3.832 3.920 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.466 -3.398 6.172 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.424 -2.066 5.619 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.814 -3.237 6.812 1.00 0.00 H new ATOM 461 N LEU A 34 8.055 -5.915 5.992 1.00 0.00 N ATOM 462 CA LEU A 34 8.028 -7.304 6.437 1.00 0.00 C ATOM 463 C LEU A 34 8.163 -8.257 5.253 1.00 0.00 C ATOM 464 O LEU A 34 8.845 -9.279 5.341 1.00 0.00 O ATOM 465 CB LEU A 34 6.729 -7.592 7.192 1.00 0.00 C ATOM 466 CG LEU A 34 5.546 -8.056 6.342 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.566 -9.568 6.179 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.233 -7.602 6.962 1.00 0.00 C ATOM 0 H LEU A 34 7.289 -5.343 6.347 1.00 0.00 H new ATOM 0 HA LEU A 34 8.874 -7.463 7.106 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.931 -8.355 7.944 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.435 -6.688 7.726 1.00 0.00 H new ATOM 0 HG LEU A 34 5.634 -7.604 5.354 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.717 -9.880 5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.492 -9.869 5.690 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.504 -10.040 7.159 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.402 -7.941 6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.137 -8.025 7.962 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.218 -6.514 7.025 1.00 0.00 H new ATOM 480 N HIS A 35 7.510 -7.915 4.147 1.00 0.00 N ATOM 481 CA HIS A 35 7.560 -8.739 2.944 1.00 0.00 C ATOM 482 C HIS A 35 8.983 -8.821 2.400 1.00 0.00 C ATOM 483 O HIS A 35 9.412 -9.866 1.911 1.00 0.00 O ATOM 484 CB HIS A 35 6.624 -8.176 1.875 1.00 0.00 C ATOM 485 CG HIS A 35 5.173 -8.397 2.172 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.653 -9.629 2.507 1.00 0.00 N ATOM 487 CD2 HIS A 35 4.130 -7.534 2.186 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.352 -9.515 2.711 1.00 0.00 C ATOM 489 NE2 HIS A 35 3.010 -8.253 2.523 1.00 0.00 N ATOM 0 H HIS A 35 6.940 -7.074 4.059 1.00 0.00 H new ATOM 0 HA HIS A 35 7.233 -9.745 3.209 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.806 -7.106 1.771 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.864 -8.635 0.916 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.189 -10.494 2.585 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.171 -6.476 1.972 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.683 -10.317 2.985 1.00 0.00 H new