USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 181 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 163:sc= -0.0302 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= 0.369 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.97! C(o=-3.9!,f=-8.6!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.24 K(o=-3.9,f=-6.3) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 24 GLN : amide:sc=-0.00687 K(o=-0.0069,f=-2!) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.287 USER MOD Single : A 27 SER OG : rot -173:sc= -0.595 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -5.866 -7.041 -3.951 1.00 0.00 N ATOM 150 CA HIS A 13 -4.924 -6.028 -4.411 1.00 0.00 C ATOM 151 C HIS A 13 -3.655 -6.042 -3.564 1.00 0.00 C ATOM 152 O HIS A 13 -3.682 -5.694 -2.384 1.00 0.00 O ATOM 153 CB HIS A 13 -5.568 -4.642 -4.363 1.00 0.00 C ATOM 154 CG HIS A 13 -6.581 -4.414 -5.442 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.290 -4.537 -6.785 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.888 -4.071 -5.371 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.375 -4.277 -7.493 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.359 -3.992 -6.659 1.00 0.00 N ATOM 0 HA HIS A 13 -4.655 -6.259 -5.442 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.046 -4.506 -3.393 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.788 -3.885 -4.443 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.455 -3.893 -4.469 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.445 -4.295 -8.571 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.313 -3.752 -6.928 1.00 0.00 H new ATOM 166 N GLN A 14 -2.546 -6.447 -4.175 1.00 0.00 N ATOM 167 CA GLN A 14 -1.268 -6.508 -3.475 1.00 0.00 C ATOM 168 C GLN A 14 -0.358 -5.362 -3.904 1.00 0.00 C ATOM 169 O GLN A 14 -0.364 -4.951 -5.065 1.00 0.00 O ATOM 170 CB GLN A 14 -0.580 -7.848 -3.741 1.00 0.00 C ATOM 171 CG GLN A 14 0.521 -8.175 -2.745 1.00 0.00 C ATOM 172 CD GLN A 14 1.221 -9.483 -3.058 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.227 -9.940 -4.202 1.00 0.00 O ATOM 174 NE2 GLN A 14 1.818 -10.093 -2.041 1.00 0.00 N ATOM 0 H GLN A 14 -2.507 -6.737 -5.152 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.462 -6.414 -2.407 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.327 -8.641 -3.718 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.158 -7.837 -4.746 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.253 -7.367 -2.740 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.096 -8.226 -1.743 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.788 -9.679 -1.109 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.306 -10.976 -2.191 1.00 0.00 H new ATOM 183 N CYS A 15 0.424 -4.849 -2.960 1.00 0.00 N ATOM 184 CA CYS A 15 1.340 -3.749 -3.239 1.00 0.00 C ATOM 185 C CYS A 15 2.644 -4.267 -3.839 1.00 0.00 C ATOM 186 O CYS A 15 3.297 -5.141 -3.269 1.00 0.00 O ATOM 187 CB CYS A 15 1.631 -2.963 -1.959 1.00 0.00 C ATOM 188 SG CYS A 15 2.875 -1.648 -2.161 1.00 0.00 S ATOM 0 H CYS A 15 0.442 -5.178 -1.995 1.00 0.00 H new ATOM 0 HA CYS A 15 0.865 -3.087 -3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.703 -2.518 -1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.972 -3.656 -1.189 1.00 0.00 H new ATOM 0 HG CYS A 15 2.796 -0.819 -1.162 1.00 0.00 H new ATOM 193 N ARG A 16 3.017 -3.720 -4.991 1.00 0.00 N ATOM 194 CA ARG A 16 4.242 -4.126 -5.669 1.00 0.00 C ATOM 195 C ARG A 16 5.371 -3.138 -5.390 1.00 0.00 C ATOM 196 O ARG A 16 6.199 -2.866 -6.259 1.00 0.00 O ATOM 197 CB ARG A 16 4.005 -4.234 -7.176 1.00 0.00 C ATOM 198 CG ARG A 16 5.067 -5.042 -7.904 1.00 0.00 C ATOM 199 CD ARG A 16 4.785 -5.116 -9.396 1.00 0.00 C ATOM 200 NE ARG A 16 5.177 -3.891 -10.089 1.00 0.00 N ATOM 201 CZ ARG A 16 4.882 -3.639 -11.359 1.00 0.00 C ATOM 202 NH1 ARG A 16 4.197 -4.522 -12.072 1.00 0.00 N ATOM 203 NH2 ARG A 16 5.274 -2.502 -11.919 1.00 0.00 N ATOM 0 H ARG A 16 2.488 -2.994 -5.475 1.00 0.00 H new ATOM 0 HA ARG A 16 4.534 -5.103 -5.284 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.031 -4.691 -7.350 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.968 -3.231 -7.602 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.045 -4.591 -7.739 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.107 -6.049 -7.490 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.321 -5.962 -9.825 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.722 -5.298 -9.555 1.00 0.00 H new ATOM 0 HE ARG A 16 5.706 -3.191 -9.569 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.895 -5.398 -11.645 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.972 -4.326 -13.047 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.802 -1.821 -11.374 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.047 -2.309 -12.895 1.00 0.00 H new ATOM 217 N GLU A 17 5.396 -2.603 -4.173 1.00 0.00 N ATOM 218 CA GLU A 17 6.422 -1.644 -3.782 1.00 0.00 C ATOM 219 C GLU A 17 7.069 -2.048 -2.460 1.00 0.00 C ATOM 220 O GLU A 17 8.283 -1.939 -2.291 1.00 0.00 O ATOM 221 CB GLU A 17 5.821 -0.242 -3.660 1.00 0.00 C ATOM 222 CG GLU A 17 5.771 0.515 -4.977 1.00 0.00 C ATOM 223 CD GLU A 17 4.478 0.281 -5.735 1.00 0.00 C ATOM 224 OE1 GLU A 17 3.408 0.664 -5.216 1.00 0.00 O ATOM 225 OE2 GLU A 17 4.536 -0.285 -6.846 1.00 0.00 O ATOM 0 H GLU A 17 4.718 -2.817 -3.442 1.00 0.00 H new ATOM 0 HA GLU A 17 7.190 -1.637 -4.556 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.811 -0.322 -3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.405 0.333 -2.942 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.887 1.581 -4.784 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.613 0.211 -5.599 1.00 0.00 H new ATOM 232 N CYS A 18 6.248 -2.516 -1.525 1.00 0.00 N ATOM 233 CA CYS A 18 6.737 -2.936 -0.218 1.00 0.00 C ATOM 234 C CYS A 18 6.432 -4.410 0.029 1.00 0.00 C ATOM 235 O CYS A 18 7.296 -5.170 0.463 1.00 0.00 O ATOM 236 CB CYS A 18 6.108 -2.081 0.884 1.00 0.00 C ATOM 237 SG CYS A 18 4.304 -2.278 1.038 1.00 0.00 S ATOM 0 H CYS A 18 5.240 -2.614 -1.649 1.00 0.00 H new ATOM 0 HA CYS A 18 7.818 -2.800 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.573 -2.335 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.333 -1.032 0.689 1.00 0.00 H new ATOM 0 HG CYS A 18 3.743 -2.054 -0.113 1.00 0.00 H new ATOM 242 N GLY A 19 5.194 -4.807 -0.250 1.00 0.00 N ATOM 243 CA GLY A 19 4.795 -6.188 -0.052 1.00 0.00 C ATOM 244 C GLY A 19 3.706 -6.334 0.992 1.00 0.00 C ATOM 245 O GLY A 19 3.861 -7.076 1.961 1.00 0.00 O ATOM 0 H GLY A 19 4.460 -4.197 -0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.444 -6.601 -0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.663 -6.774 0.249 1.00 0.00 H new ATOM 249 N GLU A 20 2.601 -5.621 0.795 1.00 0.00 N ATOM 250 CA GLU A 20 1.482 -5.673 1.730 1.00 0.00 C ATOM 251 C GLU A 20 0.163 -5.867 0.989 1.00 0.00 C ATOM 252 O GLU A 20 0.076 -5.634 -0.217 1.00 0.00 O ATOM 253 CB GLU A 20 1.428 -4.393 2.566 1.00 0.00 C ATOM 254 CG GLU A 20 2.572 -4.264 3.557 1.00 0.00 C ATOM 255 CD GLU A 20 2.410 -5.177 4.757 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.830 -6.271 4.595 1.00 0.00 O ATOM 257 OE2 GLU A 20 2.864 -4.799 5.857 1.00 0.00 O ATOM 0 H GLU A 20 2.457 -5.001 -0.002 1.00 0.00 H new ATOM 0 HA GLU A 20 1.634 -6.525 2.393 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.439 -3.532 1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.483 -4.363 3.109 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.511 -4.494 3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.638 -3.231 3.898 1.00 0.00 H new ATOM 264 N ILE A 21 -0.862 -6.294 1.719 1.00 0.00 N ATOM 265 CA ILE A 21 -2.177 -6.519 1.132 1.00 0.00 C ATOM 266 C ILE A 21 -3.268 -5.838 1.951 1.00 0.00 C ATOM 267 O ILE A 21 -3.179 -5.755 3.176 1.00 0.00 O ATOM 268 CB ILE A 21 -2.495 -8.021 1.022 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.476 -8.716 0.117 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.907 -8.226 0.493 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.429 -10.217 0.300 1.00 0.00 C ATOM 0 H ILE A 21 -0.807 -6.491 2.718 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.154 -6.087 0.131 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.432 -8.464 2.016 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.714 -8.492 -0.923 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.487 -8.303 0.314 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.117 -9.293 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.621 -7.761 1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.996 -7.771 -0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.685 -10.643 -0.373 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.161 -10.450 1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.407 -10.642 0.075 1.00 0.00 H new ATOM 283 N PHE A 22 -4.299 -5.353 1.266 1.00 0.00 N ATOM 284 CA PHE A 22 -5.409 -4.679 1.930 1.00 0.00 C ATOM 285 C PHE A 22 -6.738 -5.336 1.568 1.00 0.00 C ATOM 286 O PHE A 22 -6.797 -6.207 0.700 1.00 0.00 O ATOM 287 CB PHE A 22 -5.438 -3.198 1.546 1.00 0.00 C ATOM 288 CG PHE A 22 -4.238 -2.431 2.025 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.026 -2.530 1.361 1.00 0.00 C ATOM 290 CD2 PHE A 22 -4.323 -1.612 3.139 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.921 -1.825 1.799 1.00 0.00 C ATOM 292 CE2 PHE A 22 -3.221 -0.905 3.581 1.00 0.00 C ATOM 293 CZ PHE A 22 -2.018 -1.012 2.911 1.00 0.00 C ATOM 0 H PHE A 22 -4.389 -5.414 0.252 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.262 -4.765 3.007 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.504 -3.113 0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.339 -2.742 1.957 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.944 -3.165 0.491 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.261 -1.525 3.668 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.982 -1.910 1.272 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.300 -0.269 4.450 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.155 -0.461 3.256 1.00 0.00 H new ATOM 303 N PHE A 23 -7.802 -4.913 2.241 1.00 0.00 N ATOM 304 CA PHE A 23 -9.131 -5.460 1.993 1.00 0.00 C ATOM 305 C PHE A 23 -9.975 -4.489 1.173 1.00 0.00 C ATOM 306 O PHE A 23 -10.636 -4.884 0.213 1.00 0.00 O ATOM 307 CB PHE A 23 -9.833 -5.771 3.317 1.00 0.00 C ATOM 308 CG PHE A 23 -8.992 -6.575 4.267 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.435 -7.780 3.870 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.758 -6.125 5.556 1.00 0.00 C ATOM 311 CE1 PHE A 23 -7.662 -8.522 4.743 1.00 0.00 C ATOM 312 CE2 PHE A 23 -7.985 -6.863 6.433 1.00 0.00 C ATOM 313 CZ PHE A 23 -7.436 -8.062 6.026 1.00 0.00 C ATOM 0 H PHE A 23 -7.770 -4.193 2.963 1.00 0.00 H new ATOM 0 HA PHE A 23 -9.016 -6.383 1.425 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.116 -4.835 3.798 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.755 -6.315 3.111 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.607 -8.143 2.868 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -9.184 -5.187 5.880 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.235 -9.461 4.422 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.811 -6.502 7.436 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.831 -8.640 6.709 1.00 0.00 H new ATOM 323 N GLN A 24 -9.946 -3.218 1.559 1.00 0.00 N ATOM 324 CA GLN A 24 -10.710 -2.190 0.861 1.00 0.00 C ATOM 325 C GLN A 24 -9.868 -1.534 -0.229 1.00 0.00 C ATOM 326 O GLN A 24 -8.681 -1.826 -0.371 1.00 0.00 O ATOM 327 CB GLN A 24 -11.203 -1.131 1.848 1.00 0.00 C ATOM 328 CG GLN A 24 -12.473 -1.529 2.582 1.00 0.00 C ATOM 329 CD GLN A 24 -13.727 -1.226 1.785 1.00 0.00 C ATOM 330 OE1 GLN A 24 -13.744 -1.355 0.560 1.00 0.00 O ATOM 331 NE2 GLN A 24 -14.785 -0.819 2.477 1.00 0.00 N ATOM 0 H GLN A 24 -9.402 -2.875 2.351 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.571 -2.667 0.393 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.418 -0.933 2.578 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.381 -0.200 1.310 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.439 -2.595 2.807 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.517 -1.003 3.536 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.726 -0.726 3.491 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.656 -0.599 1.994 1.00 0.00 H new ATOM 340 N TYR A 25 -10.491 -0.646 -0.996 1.00 0.00 N ATOM 341 CA TYR A 25 -9.800 0.050 -2.075 1.00 0.00 C ATOM 342 C TYR A 25 -9.130 1.321 -1.562 1.00 0.00 C ATOM 343 O TYR A 25 -7.952 1.566 -1.825 1.00 0.00 O ATOM 344 CB TYR A 25 -10.780 0.395 -3.198 1.00 0.00 C ATOM 345 CG TYR A 25 -10.227 1.379 -4.203 1.00 0.00 C ATOM 346 CD1 TYR A 25 -9.028 1.132 -4.859 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.904 2.557 -4.497 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.518 2.029 -5.778 1.00 0.00 C ATOM 349 CE2 TYR A 25 -10.403 3.458 -5.415 1.00 0.00 C ATOM 350 CZ TYR A 25 -9.209 3.190 -6.053 1.00 0.00 C ATOM 351 OH TYR A 25 -8.706 4.086 -6.968 1.00 0.00 O ATOM 0 H TYR A 25 -11.473 -0.391 -0.891 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.029 -0.614 -2.466 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.062 -0.521 -3.717 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.690 0.807 -2.761 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.485 0.223 -4.647 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.838 2.771 -3.999 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.583 1.822 -6.278 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.943 4.368 -5.633 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.315 4.850 -7.046 1.00 0.00 H new ATOM 361 N VAL A 26 -9.890 2.128 -0.827 1.00 0.00 N ATOM 362 CA VAL A 26 -9.371 3.374 -0.275 1.00 0.00 C ATOM 363 C VAL A 26 -8.185 3.114 0.648 1.00 0.00 C ATOM 364 O VAL A 26 -7.310 3.965 0.806 1.00 0.00 O ATOM 365 CB VAL A 26 -10.457 4.137 0.505 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.912 5.459 1.025 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.681 4.363 -0.369 1.00 0.00 C ATOM 0 H VAL A 26 -10.867 1.941 -0.600 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.045 3.983 -1.118 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.757 3.533 1.361 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.694 5.984 1.574 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.068 5.269 1.688 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.583 6.072 0.186 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.438 4.904 0.198 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.399 4.946 -1.246 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.084 3.401 -0.687 1.00 0.00 H new ATOM 377 N SER A 27 -8.163 1.932 1.256 1.00 0.00 N ATOM 378 CA SER A 27 -7.087 1.560 2.166 1.00 0.00 C ATOM 379 C SER A 27 -5.764 1.429 1.418 1.00 0.00 C ATOM 380 O SER A 27 -4.697 1.712 1.965 1.00 0.00 O ATOM 381 CB SER A 27 -7.419 0.244 2.873 1.00 0.00 C ATOM 382 OG SER A 27 -7.639 -0.796 1.936 1.00 0.00 O ATOM 0 H SER A 27 -8.879 1.216 1.134 1.00 0.00 H new ATOM 0 HA SER A 27 -6.987 2.349 2.912 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.602 -0.030 3.540 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.307 0.374 3.492 1.00 0.00 H new ATOM 0 HG SER A 27 -7.956 -1.596 2.404 1.00 0.00 H new ATOM 388 N LEU A 28 -5.841 0.997 0.164 1.00 0.00 N ATOM 389 CA LEU A 28 -4.650 0.827 -0.661 1.00 0.00 C ATOM 390 C LEU A 28 -4.217 2.156 -1.272 1.00 0.00 C ATOM 391 O LEU A 28 -3.178 2.708 -0.908 1.00 0.00 O ATOM 392 CB LEU A 28 -4.914 -0.194 -1.769 1.00 0.00 C ATOM 393 CG LEU A 28 -3.841 -0.302 -2.852 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.669 -1.137 -2.361 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.426 -0.897 -4.125 1.00 0.00 C ATOM 0 H LEU A 28 -6.715 0.758 -0.304 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.845 0.462 -0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.038 -1.175 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.861 0.056 -2.248 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.477 0.701 -3.077 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.915 -1.203 -3.146 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.234 -0.669 -1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.017 -2.138 -2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.648 -0.966 -4.885 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.818 -1.892 -3.915 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.232 -0.259 -4.488 1.00 0.00 H new ATOM 407 N ILE A 29 -5.020 2.665 -2.200 1.00 0.00 N ATOM 408 CA ILE A 29 -4.722 3.931 -2.858 1.00 0.00 C ATOM 409 C ILE A 29 -4.035 4.899 -1.901 1.00 0.00 C ATOM 410 O ILE A 29 -3.144 5.650 -2.297 1.00 0.00 O ATOM 411 CB ILE A 29 -5.997 4.592 -3.413 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.634 5.744 -4.352 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.875 5.087 -2.273 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.821 6.311 -5.099 1.00 0.00 C ATOM 0 H ILE A 29 -5.883 2.220 -2.513 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.051 3.705 -3.687 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.556 3.849 -3.981 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.165 6.540 -3.773 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.894 5.395 -5.073 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.773 5.552 -2.681 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.158 4.246 -1.640 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.325 5.818 -1.681 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.490 7.124 -5.746 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.277 5.528 -5.705 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.552 6.690 -4.385 1.00 0.00 H new ATOM 426 N GLU A 30 -4.456 4.875 -0.640 1.00 0.00 N ATOM 427 CA GLU A 30 -3.880 5.751 0.373 1.00 0.00 C ATOM 428 C GLU A 30 -2.432 5.370 0.663 1.00 0.00 C ATOM 429 O GLU A 30 -1.533 6.209 0.602 1.00 0.00 O ATOM 430 CB GLU A 30 -4.704 5.687 1.661 1.00 0.00 C ATOM 431 CG GLU A 30 -5.864 6.668 1.692 1.00 0.00 C ATOM 432 CD GLU A 30 -6.738 6.500 2.920 1.00 0.00 C ATOM 433 OE1 GLU A 30 -6.795 5.374 3.457 1.00 0.00 O ATOM 434 OE2 GLU A 30 -7.365 7.494 3.343 1.00 0.00 O ATOM 0 H GLU A 30 -5.193 4.259 -0.296 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.898 6.771 -0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.091 4.676 1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.050 5.884 2.511 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.475 7.686 1.664 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.472 6.534 0.797 1.00 0.00 H new ATOM 441 N HIS A 31 -2.213 4.097 0.979 1.00 0.00 N ATOM 442 CA HIS A 31 -0.874 3.603 1.278 1.00 0.00 C ATOM 443 C HIS A 31 0.078 3.875 0.117 1.00 0.00 C ATOM 444 O HIS A 31 1.220 4.285 0.322 1.00 0.00 O ATOM 445 CB HIS A 31 -0.915 2.105 1.579 1.00 0.00 C ATOM 446 CG HIS A 31 0.419 1.434 1.466 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.326 1.382 2.503 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.998 0.783 0.429 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.405 0.729 2.110 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.231 0.355 0.855 1.00 0.00 N ATOM 0 H HIS A 31 -2.946 3.390 1.034 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.507 4.132 2.157 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.303 1.956 2.587 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.613 1.624 0.894 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.186 1.785 3.429 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.570 0.629 -0.550 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.280 0.534 2.712 1.00 0.00 H new ATOM 458 N GLN A 32 -0.401 3.643 -1.101 1.00 0.00 N ATOM 459 CA GLN A 32 0.408 3.861 -2.294 1.00 0.00 C ATOM 460 C GLN A 32 1.168 5.180 -2.203 1.00 0.00 C ATOM 461 O GLN A 32 2.351 5.252 -2.535 1.00 0.00 O ATOM 462 CB GLN A 32 -0.475 3.853 -3.543 1.00 0.00 C ATOM 463 CG GLN A 32 -0.888 2.459 -3.987 1.00 0.00 C ATOM 464 CD GLN A 32 -1.309 2.411 -5.443 1.00 0.00 C ATOM 465 OE1 GLN A 32 -2.458 2.699 -5.778 1.00 0.00 O ATOM 466 NE2 GLN A 32 -0.378 2.045 -6.317 1.00 0.00 N ATOM 0 H GLN A 32 -1.345 3.304 -1.287 1.00 0.00 H new ATOM 0 HA GLN A 32 1.132 3.049 -2.364 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.370 4.444 -3.349 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.059 4.342 -4.358 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.057 1.771 -3.830 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.712 2.112 -3.363 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.562 1.815 -5.995 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.603 1.994 -7.311 1.00 0.00 H new ATOM 475 N VAL A 33 0.480 6.224 -1.749 1.00 0.00 N ATOM 476 CA VAL A 33 1.090 7.541 -1.613 1.00 0.00 C ATOM 477 C VAL A 33 2.503 7.436 -1.052 1.00 0.00 C ATOM 478 O VAL A 33 3.404 8.166 -1.468 1.00 0.00 O ATOM 479 CB VAL A 33 0.253 8.455 -0.699 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.924 9.811 -0.540 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.157 8.611 -1.249 1.00 0.00 C ATOM 0 H VAL A 33 -0.500 6.182 -1.469 1.00 0.00 H new ATOM 0 HA VAL A 33 1.130 7.977 -2.611 1.00 0.00 H new ATOM 0 HB VAL A 33 0.186 7.992 0.285 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.318 10.443 0.109 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.912 9.679 -0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.024 10.284 -1.517 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.735 9.260 -0.591 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.112 9.052 -2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.636 7.633 -1.306 1.00 0.00 H new ATOM 491 N LEU A 34 2.692 6.524 -0.105 1.00 0.00 N ATOM 492 CA LEU A 34 3.997 6.323 0.515 1.00 0.00 C ATOM 493 C LEU A 34 5.069 6.077 -0.542 1.00 0.00 C ATOM 494 O LEU A 34 6.176 6.611 -0.456 1.00 0.00 O ATOM 495 CB LEU A 34 3.945 5.145 1.489 1.00 0.00 C ATOM 496 CG LEU A 34 3.087 5.345 2.739 1.00 0.00 C ATOM 497 CD1 LEU A 34 2.828 4.013 3.427 1.00 0.00 C ATOM 498 CD2 LEU A 34 3.757 6.320 3.695 1.00 0.00 C ATOM 0 H LEU A 34 1.958 5.912 0.251 1.00 0.00 H new ATOM 0 HA LEU A 34 4.255 7.229 1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.572 4.272 0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.963 4.915 1.804 1.00 0.00 H new ATOM 0 HG LEU A 34 2.129 5.766 2.435 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.216 4.175 4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.305 3.345 2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.777 3.563 3.718 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.132 6.450 4.579 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.729 5.928 3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.890 7.282 3.200 1.00 0.00 H new ATOM 510 N HIS A 35 4.733 5.266 -1.541 1.00 0.00 N ATOM 511 CA HIS A 35 5.667 4.951 -2.617 1.00 0.00 C ATOM 512 C HIS A 35 5.495 5.917 -3.785 1.00 0.00 C ATOM 513 O HIS A 35 5.779 5.575 -4.932 1.00 0.00 O ATOM 514 CB HIS A 35 5.461 3.513 -3.094 1.00 0.00 C ATOM 515 CG HIS A 35 5.397 2.515 -1.979 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.470 2.233 -1.160 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.380 1.732 -1.549 1.00 0.00 C ATOM 518 CE1 HIS A 35 6.116 1.318 -0.275 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.852 0.998 -0.489 1.00 0.00 N ATOM 0 H HIS A 35 3.822 4.816 -1.628 1.00 0.00 H new ATOM 0 HA HIS A 35 6.680 5.055 -2.229 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.538 3.459 -3.672 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.275 3.242 -3.767 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.383 1.692 -1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.752 0.902 0.493 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.314 0.316 0.046 1.00 0.00 H new