USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=8 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 24 SER OG : rot -92:sc= 0.442 USER MOD Set 1.2: A 25 GLN : amide:sc= -3.15! C(o=-2.7!,f=-2.8!) USER MOD Set 2.1: A 13 CYS SG : rot -152:sc= -0.183 USER MOD Set 2.2: A 16 CYS SG : rot -139:sc= 0.0137 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -4.55! C(o=-4.9!,f=-19!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -0.22 K(o=-4.9,f=-12!) USER MOD Set 3.1: A 11 HIS :FLIP no HD1:sc= -6.44! C(o=-16!,f=-15!) USER MOD Set 3.2: A 23 HIS : no HD1:sc= -8.88! C(o=-15!,f=-16!) USER MOD Single : A 14 SER OG : rot -28:sc= 0.0844 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0084 X(o=-0.0084,f=0) USER MOD ----------------------------------------------------------------- ATOM 122 N HIS A 11 -0.738 -6.310 -4.478 1.00 0.00 N ATOM 123 CA HIS A 11 -0.717 -4.888 -4.804 1.00 0.00 C ATOM 124 C HIS A 11 0.166 -4.119 -3.826 1.00 0.00 C ATOM 125 O HIS A 11 0.014 -4.241 -2.611 1.00 0.00 O ATOM 126 CB HIS A 11 -2.136 -4.318 -4.785 1.00 0.00 C ATOM 127 CG HIS A 11 -2.832 -4.399 -6.109 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.369 -5.455 -6.764 1.00 0.00 N flip ATOM 129 CD2 HIS A 11 -3.037 -3.302 -6.919 1.00 0.00 C flip ATOM 130 CE1 HIS A 11 -3.885 -4.981 -7.945 1.00 0.00 C flip ATOM 131 NE2 HIS A 11 -3.672 -3.679 -8.014 1.00 0.00 N flip ATOM 0 HA HIS A 11 -0.302 -4.776 -5.806 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.724 -4.855 -4.041 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.096 -3.276 -4.468 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.727 -2.292 -6.693 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.384 -5.576 -8.696 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.951 -3.069 -8.782 1.00 0.00 H new ATOM 139 N GLU A 12 1.089 -3.329 -4.366 1.00 0.00 N ATOM 140 CA GLU A 12 1.997 -2.542 -3.539 1.00 0.00 C ATOM 141 C GLU A 12 1.689 -1.052 -3.660 1.00 0.00 C ATOM 142 O GLU A 12 1.169 -0.594 -4.678 1.00 0.00 O ATOM 143 CB GLU A 12 3.449 -2.808 -3.942 1.00 0.00 C ATOM 144 CG GLU A 12 3.911 -1.984 -5.133 1.00 0.00 C ATOM 145 CD GLU A 12 5.315 -2.342 -5.580 1.00 0.00 C ATOM 146 OE1 GLU A 12 6.196 -2.484 -4.707 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.532 -2.479 -6.802 1.00 0.00 O ATOM 0 H GLU A 12 1.228 -3.217 -5.370 1.00 0.00 H new ATOM 0 HA GLU A 12 1.855 -2.842 -2.501 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.098 -2.597 -3.092 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.564 -3.866 -4.176 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.220 -2.133 -5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.875 -0.926 -4.874 1.00 0.00 H new ATOM 154 N CYS A 13 2.013 -0.300 -2.613 1.00 0.00 N ATOM 155 CA CYS A 13 1.771 1.137 -2.599 1.00 0.00 C ATOM 156 C CYS A 13 2.671 1.850 -3.604 1.00 0.00 C ATOM 157 O CYS A 13 3.594 1.254 -4.159 1.00 0.00 O ATOM 158 CB CYS A 13 2.007 1.702 -1.196 1.00 0.00 C ATOM 159 SG CYS A 13 1.221 3.319 -0.904 1.00 0.00 S ATOM 0 H CYS A 13 2.444 -0.663 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 13 0.732 1.308 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.632 0.990 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.080 1.796 -1.030 1.00 0.00 H new ATOM 0 HG CYS A 13 1.899 3.976 -0.011 1.00 0.00 H new ATOM 164 N SER A 14 2.396 3.131 -3.832 1.00 0.00 N ATOM 165 CA SER A 14 3.178 3.925 -4.772 1.00 0.00 C ATOM 166 C SER A 14 4.029 4.955 -4.037 1.00 0.00 C ATOM 167 O SER A 14 4.962 5.524 -4.604 1.00 0.00 O ATOM 168 CB SER A 14 2.256 4.627 -5.770 1.00 0.00 C ATOM 169 OG SER A 14 2.997 5.205 -6.831 1.00 0.00 O ATOM 0 H SER A 14 1.638 3.640 -3.378 1.00 0.00 H new ATOM 0 HA SER A 14 3.842 3.251 -5.314 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.538 3.912 -6.171 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.683 5.401 -5.259 1.00 0.00 H new ATOM 0 HG SER A 14 3.897 5.432 -6.516 1.00 0.00 H new ATOM 175 N GLU A 15 3.700 5.190 -2.770 1.00 0.00 N ATOM 176 CA GLU A 15 4.434 6.153 -1.957 1.00 0.00 C ATOM 177 C GLU A 15 5.453 5.448 -1.066 1.00 0.00 C ATOM 178 O GLU A 15 6.615 5.848 -0.996 1.00 0.00 O ATOM 179 CB GLU A 15 3.467 6.969 -1.097 1.00 0.00 C ATOM 180 CG GLU A 15 2.571 7.896 -1.901 1.00 0.00 C ATOM 181 CD GLU A 15 2.094 9.089 -1.096 1.00 0.00 C ATOM 182 OE1 GLU A 15 2.888 9.615 -0.288 1.00 0.00 O ATOM 183 OE2 GLU A 15 0.927 9.496 -1.272 1.00 0.00 O ATOM 0 H GLU A 15 2.931 4.727 -2.285 1.00 0.00 H new ATOM 0 HA GLU A 15 4.968 6.825 -2.629 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.844 6.287 -0.519 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.040 7.560 -0.383 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.113 8.248 -2.779 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.708 7.337 -2.262 1.00 0.00 H new ATOM 190 N CYS A 16 5.009 4.396 -0.386 1.00 0.00 N ATOM 191 CA CYS A 16 5.879 3.635 0.501 1.00 0.00 C ATOM 192 C CYS A 16 6.300 2.319 -0.147 1.00 0.00 C ATOM 193 O CYS A 16 7.228 1.655 0.316 1.00 0.00 O ATOM 194 CB CYS A 16 5.173 3.359 1.830 1.00 0.00 C ATOM 195 SG CYS A 16 3.691 2.309 1.680 1.00 0.00 S ATOM 0 H CYS A 16 4.050 4.051 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 16 6.773 4.229 0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.877 2.880 2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.888 4.309 2.282 1.00 0.00 H new ATOM 0 HG CYS A 16 2.753 2.770 2.453 1.00 0.00 H new ATOM 200 N ARG A 17 5.611 1.948 -1.221 1.00 0.00 N ATOM 201 CA ARG A 17 5.912 0.712 -1.933 1.00 0.00 C ATOM 202 C ARG A 17 5.744 -0.497 -1.017 1.00 0.00 C ATOM 203 O ARG A 17 6.609 -1.371 -0.958 1.00 0.00 O ATOM 204 CB ARG A 17 7.338 0.751 -2.486 1.00 0.00 C ATOM 205 CG ARG A 17 7.591 1.909 -3.438 1.00 0.00 C ATOM 206 CD ARG A 17 6.867 1.710 -4.760 1.00 0.00 C ATOM 207 NE ARG A 17 7.527 0.716 -5.602 1.00 0.00 N ATOM 208 CZ ARG A 17 8.590 0.979 -6.354 1.00 0.00 C ATOM 209 NH1 ARG A 17 9.111 2.198 -6.368 1.00 0.00 N ATOM 210 NH2 ARG A 17 9.135 0.021 -7.092 1.00 0.00 N ATOM 0 H ARG A 17 4.840 2.486 -1.617 1.00 0.00 H new ATOM 0 HA ARG A 17 5.210 0.620 -2.762 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.039 0.816 -1.654 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.543 -0.186 -3.004 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.260 2.840 -2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.662 2.006 -3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.841 1.398 -4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.817 2.660 -5.292 1.00 0.00 H new ATOM 0 HE ARG A 17 7.151 -0.232 -5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.696 2.937 -5.800 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.927 2.397 -6.946 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.738 -0.918 -7.082 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.951 0.224 -7.669 1.00 0.00 H new ATOM 224 N LYS A 18 4.623 -0.541 -0.304 1.00 0.00 N ATOM 225 CA LYS A 18 4.339 -1.642 0.608 1.00 0.00 C ATOM 226 C LYS A 18 3.269 -2.564 0.032 1.00 0.00 C ATOM 227 O LYS A 18 2.242 -2.104 -0.468 1.00 0.00 O ATOM 228 CB LYS A 18 3.884 -1.102 1.966 1.00 0.00 C ATOM 229 CG LYS A 18 3.784 -2.169 3.043 1.00 0.00 C ATOM 230 CD LYS A 18 3.095 -1.640 4.289 1.00 0.00 C ATOM 231 CE LYS A 18 2.588 -2.773 5.169 1.00 0.00 C ATOM 232 NZ LYS A 18 1.384 -2.373 5.948 1.00 0.00 N ATOM 0 H LYS A 18 3.896 0.174 -0.341 1.00 0.00 H new ATOM 0 HA LYS A 18 5.256 -2.216 0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.582 -0.332 2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.912 -0.623 1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.232 -3.026 2.657 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.783 -2.522 3.300 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.791 -1.021 4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.261 -1.000 4.001 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.349 -3.636 4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.378 -3.082 5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.069 -3.172 6.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.619 -1.565 6.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.622 -2.102 5.294 1.00 0.00 H new ATOM 246 N THR A 19 3.516 -3.868 0.106 1.00 0.00 N ATOM 247 CA THR A 19 2.574 -4.855 -0.408 1.00 0.00 C ATOM 248 C THR A 19 1.468 -5.138 0.603 1.00 0.00 C ATOM 249 O THR A 19 1.656 -4.968 1.808 1.00 0.00 O ATOM 250 CB THR A 19 3.282 -6.176 -0.761 1.00 0.00 C ATOM 251 OG1 THR A 19 3.863 -6.751 0.415 1.00 0.00 O ATOM 252 CG2 THR A 19 4.362 -5.949 -1.808 1.00 0.00 C ATOM 0 H THR A 19 4.361 -4.265 0.517 1.00 0.00 H new ATOM 0 HA THR A 19 2.136 -4.433 -1.313 1.00 0.00 H new ATOM 0 HB THR A 19 2.540 -6.861 -1.171 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.310 -7.592 0.182 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.848 -6.897 -2.041 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.912 -5.540 -2.713 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.101 -5.247 -1.422 1.00 0.00 H new ATOM 260 N PHE A 20 0.315 -5.571 0.105 1.00 0.00 N ATOM 261 CA PHE A 20 -0.822 -5.878 0.965 1.00 0.00 C ATOM 262 C PHE A 20 -1.496 -7.177 0.533 1.00 0.00 C ATOM 263 O PHE A 20 -1.392 -7.588 -0.622 1.00 0.00 O ATOM 264 CB PHE A 20 -1.834 -4.731 0.937 1.00 0.00 C ATOM 265 CG PHE A 20 -1.304 -3.450 1.515 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.355 -2.707 0.833 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.755 -2.990 2.742 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.134 -1.527 1.362 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.269 -1.811 3.276 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.323 -1.079 2.585 1.00 0.00 C ATOM 0 H PHE A 20 0.143 -5.717 -0.890 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.452 -6.002 1.983 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.143 -4.555 -0.093 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.724 -5.029 1.491 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.007 -3.053 -0.124 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.494 -3.559 3.287 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.873 -0.956 0.819 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.629 -1.462 4.233 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.058 -0.158 3.001 1.00 0.00 H new ATOM 280 N SER A 21 -2.187 -7.818 1.470 1.00 0.00 N ATOM 281 CA SER A 21 -2.876 -9.073 1.188 1.00 0.00 C ATOM 282 C SER A 21 -3.856 -8.906 0.031 1.00 0.00 C ATOM 283 O SER A 21 -3.882 -9.714 -0.897 1.00 0.00 O ATOM 284 CB SER A 21 -3.616 -9.563 2.433 1.00 0.00 C ATOM 285 OG SER A 21 -2.762 -10.325 3.268 1.00 0.00 O ATOM 0 H SER A 21 -2.285 -7.490 2.431 1.00 0.00 H new ATOM 0 HA SER A 21 -2.129 -9.814 0.904 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.005 -8.709 2.988 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.473 -10.167 2.136 1.00 0.00 H new ATOM 0 HG SER A 21 -3.259 -10.625 4.058 1.00 0.00 H new ATOM 291 N PHE A 22 -4.663 -7.852 0.095 1.00 0.00 N ATOM 292 CA PHE A 22 -5.648 -7.579 -0.945 1.00 0.00 C ATOM 293 C PHE A 22 -5.700 -6.088 -1.266 1.00 0.00 C ATOM 294 O PHE A 22 -5.611 -5.246 -0.373 1.00 0.00 O ATOM 295 CB PHE A 22 -7.031 -8.067 -0.510 1.00 0.00 C ATOM 296 CG PHE A 22 -7.063 -9.521 -0.134 1.00 0.00 C ATOM 297 CD1 PHE A 22 -6.734 -9.926 1.150 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.421 -10.483 -1.065 1.00 0.00 C ATOM 299 CE1 PHE A 22 -6.762 -11.263 1.499 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.452 -11.821 -0.721 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.121 -12.212 0.561 1.00 0.00 C ATOM 0 H PHE A 22 -4.654 -7.173 0.856 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.348 -8.117 -1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.366 -7.473 0.340 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.740 -7.894 -1.320 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.452 -9.188 1.887 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.679 -10.184 -2.070 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.504 -11.566 2.503 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.735 -12.561 -1.455 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.143 -13.258 0.830 1.00 0.00 H new ATOM 311 N HIS A 23 -5.844 -5.770 -2.549 1.00 0.00 N ATOM 312 CA HIS A 23 -5.908 -4.381 -2.989 1.00 0.00 C ATOM 313 C HIS A 23 -6.779 -3.552 -2.049 1.00 0.00 C ATOM 314 O HIS A 23 -6.383 -2.472 -1.611 1.00 0.00 O ATOM 315 CB HIS A 23 -6.457 -4.300 -4.414 1.00 0.00 C ATOM 316 CG HIS A 23 -6.042 -3.061 -5.147 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.813 -3.032 -6.506 1.00 0.00 N ATOM 318 CD2 HIS A 23 -5.817 -1.803 -4.701 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.463 -1.810 -6.865 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.458 -1.045 -5.788 1.00 0.00 N ATOM 0 H HIS A 23 -5.918 -6.455 -3.301 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.897 -3.974 -2.973 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.121 -5.173 -4.974 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.546 -4.343 -4.378 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.904 -1.460 -3.681 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.222 -1.491 -7.868 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.225 -0.052 -5.767 1.00 0.00 H new ATOM 328 N SER A 24 -7.966 -4.066 -1.743 1.00 0.00 N ATOM 329 CA SER A 24 -8.894 -3.371 -0.859 1.00 0.00 C ATOM 330 C SER A 24 -8.142 -2.616 0.233 1.00 0.00 C ATOM 331 O SER A 24 -8.335 -1.414 0.416 1.00 0.00 O ATOM 332 CB SER A 24 -9.871 -4.365 -0.227 1.00 0.00 C ATOM 333 OG SER A 24 -10.592 -3.766 0.835 1.00 0.00 O ATOM 0 H SER A 24 -8.307 -4.961 -2.094 1.00 0.00 H new ATOM 0 HA SER A 24 -9.454 -2.651 -1.455 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.567 -4.727 -0.984 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.324 -5.232 0.144 1.00 0.00 H new ATOM 0 HG SER A 24 -10.124 -3.929 1.681 1.00 0.00 H new ATOM 339 N GLN A 25 -7.285 -3.330 0.954 1.00 0.00 N ATOM 340 CA GLN A 25 -6.504 -2.728 2.029 1.00 0.00 C ATOM 341 C GLN A 25 -5.621 -1.604 1.496 1.00 0.00 C ATOM 342 O GLN A 25 -5.683 -0.472 1.976 1.00 0.00 O ATOM 343 CB GLN A 25 -5.641 -3.788 2.716 1.00 0.00 C ATOM 344 CG GLN A 25 -6.434 -4.737 3.601 1.00 0.00 C ATOM 345 CD GLN A 25 -7.716 -5.212 2.946 1.00 0.00 C ATOM 346 OE1 GLN A 25 -8.756 -4.562 3.048 1.00 0.00 O ATOM 347 NE2 GLN A 25 -7.647 -6.351 2.267 1.00 0.00 N ATOM 0 H GLN A 25 -7.113 -4.326 0.814 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.198 -2.307 2.757 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.116 -4.366 1.956 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.881 -3.291 3.319 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.815 -5.600 3.848 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.674 -4.237 4.540 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.763 -6.857 2.209 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.478 -6.720 1.804 1.00 0.00 H new ATOM 356 N LEU A 26 -4.800 -1.924 0.503 1.00 0.00 N ATOM 357 CA LEU A 26 -3.903 -0.941 -0.096 1.00 0.00 C ATOM 358 C LEU A 26 -4.584 0.418 -0.210 1.00 0.00 C ATOM 359 O LEU A 26 -4.179 1.384 0.437 1.00 0.00 O ATOM 360 CB LEU A 26 -3.446 -1.413 -1.477 1.00 0.00 C ATOM 361 CG LEU A 26 -2.876 -0.335 -2.400 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.639 0.297 -1.783 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.554 -0.920 -3.767 1.00 0.00 C ATOM 0 H LEU A 26 -4.736 -2.857 0.095 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.032 -0.837 0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.689 -2.186 -1.343 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.294 -1.881 -1.978 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.629 0.442 -2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.248 1.061 -2.454 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.901 0.752 -0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.880 -0.469 -1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.149 -0.139 -4.411 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.819 -1.717 -3.658 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.463 -1.324 -4.213 1.00 0.00 H new ATOM 375 N VAL A 27 -5.623 0.487 -1.036 1.00 0.00 N ATOM 376 CA VAL A 27 -6.364 1.727 -1.233 1.00 0.00 C ATOM 377 C VAL A 27 -6.556 2.467 0.086 1.00 0.00 C ATOM 378 O VAL A 27 -6.361 3.681 0.163 1.00 0.00 O ATOM 379 CB VAL A 27 -7.742 1.464 -1.867 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.420 2.774 -2.235 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.604 0.564 -3.086 1.00 0.00 C ATOM 0 H VAL A 27 -5.971 -0.302 -1.580 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.774 2.344 -1.910 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.368 0.953 -1.135 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.393 2.567 -2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.554 3.379 -1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.800 3.316 -2.949 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.588 0.388 -3.522 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.961 1.046 -3.823 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.164 -0.388 -2.788 1.00 0.00 H new ATOM 391 N ILE A 28 -6.940 1.729 1.122 1.00 0.00 N ATOM 392 CA ILE A 28 -7.157 2.315 2.439 1.00 0.00 C ATOM 393 C ILE A 28 -5.860 2.872 3.013 1.00 0.00 C ATOM 394 O ILE A 28 -5.858 3.907 3.680 1.00 0.00 O ATOM 395 CB ILE A 28 -7.741 1.285 3.424 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.042 0.699 2.871 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.979 1.927 4.782 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.482 -0.566 3.575 1.00 0.00 C ATOM 0 H ILE A 28 -7.107 0.724 1.075 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.872 3.127 2.309 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.023 0.475 3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.832 1.445 2.955 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.914 0.489 1.809 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.392 1.187 5.467 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.035 2.301 5.178 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.681 2.754 4.675 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.410 -0.925 3.131 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.710 -1.329 3.469 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.643 -0.357 4.633 1.00 0.00 H new ATOM 410 N HIS A 29 -4.756 2.180 2.748 1.00 0.00 N ATOM 411 CA HIS A 29 -3.450 2.608 3.237 1.00 0.00 C ATOM 412 C HIS A 29 -3.031 3.923 2.588 1.00 0.00 C ATOM 413 O HIS A 29 -2.683 4.882 3.277 1.00 0.00 O ATOM 414 CB HIS A 29 -2.401 1.531 2.959 1.00 0.00 C ATOM 415 CG HIS A 29 -0.991 2.027 3.063 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.245 1.936 4.219 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.191 2.620 2.146 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.952 2.454 4.010 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.011 2.876 2.759 1.00 0.00 N ATOM 0 H HIS A 29 -4.740 1.321 2.198 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.525 2.763 4.313 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.541 0.709 3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.563 1.127 1.959 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.567 1.532 5.098 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.450 2.849 1.123 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.747 2.521 4.738 1.00 0.00 H new ATOM 427 N GLN A 30 -3.066 3.960 1.260 1.00 0.00 N ATOM 428 CA GLN A 30 -2.689 5.158 0.519 1.00 0.00 C ATOM 429 C GLN A 30 -3.190 6.414 1.223 1.00 0.00 C ATOM 430 O GLN A 30 -2.607 7.490 1.085 1.00 0.00 O ATOM 431 CB GLN A 30 -3.246 5.100 -0.904 1.00 0.00 C ATOM 432 CG GLN A 30 -2.564 4.063 -1.783 1.00 0.00 C ATOM 433 CD GLN A 30 -2.806 4.301 -3.260 1.00 0.00 C ATOM 434 OE1 GLN A 30 -1.883 4.629 -4.007 1.00 0.00 O ATOM 435 NE2 GLN A 30 -4.051 4.136 -3.691 1.00 0.00 N ATOM 0 H GLN A 30 -3.351 3.175 0.675 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.601 5.199 0.474 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.313 4.881 -0.859 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.141 6.081 -1.366 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.492 4.075 -1.588 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.926 3.070 -1.515 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.785 3.864 -3.037 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.273 4.282 -4.676 1.00 0.00 H new ATOM 444 N ARG A 31 -4.275 6.271 1.978 1.00 0.00 N ATOM 445 CA ARG A 31 -4.856 7.395 2.702 1.00 0.00 C ATOM 446 C ARG A 31 -3.834 8.017 3.650 1.00 0.00 C ATOM 447 O ARG A 31 -3.549 9.213 3.572 1.00 0.00 O ATOM 448 CB ARG A 31 -6.086 6.941 3.489 1.00 0.00 C ATOM 449 CG ARG A 31 -7.209 6.413 2.611 1.00 0.00 C ATOM 450 CD ARG A 31 -8.316 5.783 3.442 1.00 0.00 C ATOM 451 NE ARG A 31 -9.552 5.628 2.680 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.404 6.621 2.451 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.154 7.835 2.924 1.00 0.00 N ATOM 454 NH2 ARG A 31 -11.508 6.402 1.748 1.00 0.00 N ATOM 0 H ARG A 31 -4.769 5.388 2.104 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.157 8.148 1.973 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.790 6.163 4.193 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.460 7.779 4.078 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.619 7.227 2.014 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.811 5.676 1.914 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.988 4.808 3.803 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.506 6.400 4.320 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.773 4.706 2.303 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.306 8.007 3.465 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.809 8.596 2.747 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.703 5.470 1.383 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.161 7.166 1.573 1.00 0.00 H new ATOM 468 N ILE A 32 -3.288 7.199 4.542 1.00 0.00 N ATOM 469 CA ILE A 32 -2.298 7.669 5.504 1.00 0.00 C ATOM 470 C ILE A 32 -1.356 8.687 4.870 1.00 0.00 C ATOM 471 O ILE A 32 -0.923 9.638 5.522 1.00 0.00 O ATOM 472 CB ILE A 32 -1.467 6.503 6.072 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.384 6.086 5.075 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.369 5.324 6.407 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.514 4.981 5.586 1.00 0.00 C ATOM 0 H ILE A 32 -3.514 6.207 4.619 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.848 8.143 6.317 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.981 6.836 6.989 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.859 5.759 4.150 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.226 6.955 4.829 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.767 4.508 6.807 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.106 5.629 7.149 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.880 4.989 5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.258 4.737 4.828 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.017 5.312 6.494 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.085 4.097 5.805 1.00 0.00 H new ATOM 487 N HIS A 33 -1.044 8.483 3.594 1.00 0.00 N ATOM 488 CA HIS A 33 -0.156 9.385 2.871 1.00 0.00 C ATOM 489 C HIS A 33 -0.888 10.661 2.467 1.00 0.00 C ATOM 490 O HIS A 33 -0.389 11.768 2.671 1.00 0.00 O ATOM 491 CB HIS A 33 0.409 8.693 1.630 1.00 0.00 C ATOM 492 CG HIS A 33 1.174 7.443 1.938 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.234 7.408 2.819 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.028 6.179 1.477 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.708 6.176 2.886 1.00 0.00 C ATOM 496 NE2 HIS A 33 1.993 5.411 2.081 1.00 0.00 N ATOM 0 H HIS A 33 -1.393 7.701 3.040 1.00 0.00 H new ATOM 0 HA HIS A 33 0.666 9.653 3.534 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.411 8.450 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.062 9.388 1.102 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.290 5.838 0.766 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.538 5.850 3.495 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.135 4.412 1.932 1.00 0.00 H new