USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 -175:sc= -0.701 USER MOD Set 1.2: A 18 CYS SG : rot 92:sc= 0.519 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.16! K(o=-3.6!,f=-6.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.29 K(o=-3.6,f=-6.8) USER MOD Single : A 13 HIS : no HE2:sc= -0.201 K(o=-0.2,f=-1.2) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.017 X(o=-0.017,f=-0.46) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0213 X(o=-0.021,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -5.989 -6.760 -3.491 1.00 0.00 N ATOM 150 CA HIS A 13 -5.121 -5.719 -4.032 1.00 0.00 C ATOM 151 C HIS A 13 -3.754 -5.746 -3.354 1.00 0.00 C ATOM 152 O HIS A 13 -3.561 -5.134 -2.304 1.00 0.00 O ATOM 153 CB HIS A 13 -5.765 -4.345 -3.853 1.00 0.00 C ATOM 154 CG HIS A 13 -6.876 -4.073 -4.820 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.705 -4.098 -6.189 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.179 -3.772 -4.611 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.854 -3.822 -6.779 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.765 -3.620 -5.844 1.00 0.00 N ATOM 0 HA HIS A 13 -4.983 -5.911 -5.096 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.151 -4.263 -2.837 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.000 -3.577 -3.966 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -5.828 -4.298 -6.670 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.667 -3.670 -3.653 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.020 -3.770 -7.845 1.00 0.00 H new ATOM 166 N GLN A 14 -2.811 -6.459 -3.961 1.00 0.00 N ATOM 167 CA GLN A 14 -1.464 -6.566 -3.414 1.00 0.00 C ATOM 168 C GLN A 14 -0.573 -5.444 -3.939 1.00 0.00 C ATOM 169 O GLN A 14 -0.632 -5.090 -5.117 1.00 0.00 O ATOM 170 CB GLN A 14 -0.854 -7.924 -3.766 1.00 0.00 C ATOM 171 CG GLN A 14 0.521 -8.149 -3.158 1.00 0.00 C ATOM 172 CD GLN A 14 1.224 -9.360 -3.739 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.119 -10.467 -3.209 1.00 0.00 O ATOM 174 NE2 GLN A 14 1.947 -9.157 -4.834 1.00 0.00 N ATOM 0 H GLN A 14 -2.955 -6.971 -4.831 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.531 -6.476 -2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.525 -8.713 -3.428 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.781 -8.010 -4.850 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.136 -7.264 -3.321 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.421 -8.274 -2.080 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.007 -8.223 -5.240 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.443 -9.935 -5.269 1.00 0.00 H new ATOM 183 N CYS A 15 0.251 -4.889 -3.057 1.00 0.00 N ATOM 184 CA CYS A 15 1.154 -3.807 -3.430 1.00 0.00 C ATOM 185 C CYS A 15 2.572 -4.329 -3.638 1.00 0.00 C ATOM 186 O CYS A 15 3.240 -4.738 -2.689 1.00 0.00 O ATOM 187 CB CYS A 15 1.152 -2.719 -2.353 1.00 0.00 C ATOM 188 SG CYS A 15 2.215 -1.291 -2.738 1.00 0.00 S ATOM 0 H CYS A 15 0.312 -5.171 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 15 0.801 -3.381 -4.369 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.130 -2.369 -2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.477 -3.156 -1.409 1.00 0.00 H new ATOM 0 HG CYS A 15 2.232 -0.477 -1.725 1.00 0.00 H new ATOM 193 N ARG A 16 3.025 -4.312 -4.888 1.00 0.00 N ATOM 194 CA ARG A 16 4.363 -4.785 -5.222 1.00 0.00 C ATOM 195 C ARG A 16 5.428 -3.865 -4.632 1.00 0.00 C ATOM 196 O ARG A 16 6.430 -4.328 -4.089 1.00 0.00 O ATOM 197 CB ARG A 16 4.533 -4.871 -6.740 1.00 0.00 C ATOM 198 CG ARG A 16 5.536 -5.925 -7.181 1.00 0.00 C ATOM 199 CD ARG A 16 5.693 -5.944 -8.694 1.00 0.00 C ATOM 200 NE ARG A 16 4.531 -6.529 -9.358 1.00 0.00 N ATOM 201 CZ ARG A 16 4.468 -6.753 -10.666 1.00 0.00 C ATOM 202 NH1 ARG A 16 5.494 -6.443 -11.445 1.00 0.00 N ATOM 203 NH2 ARG A 16 3.376 -7.289 -11.196 1.00 0.00 N ATOM 0 H ARG A 16 2.485 -3.976 -5.685 1.00 0.00 H new ATOM 0 HA ARG A 16 4.487 -5.779 -4.792 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.566 -5.089 -7.194 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.850 -3.899 -7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.502 -5.727 -6.716 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.211 -6.906 -6.835 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.843 -4.927 -9.056 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.585 -6.511 -8.959 1.00 0.00 H new ATOM 0 HE ARG A 16 3.724 -6.779 -8.786 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.335 -6.031 -11.041 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.443 -6.616 -12.449 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.585 -7.529 -10.599 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.328 -7.461 -12.200 1.00 0.00 H new ATOM 217 N GLU A 17 5.202 -2.559 -4.743 1.00 0.00 N ATOM 218 CA GLU A 17 6.143 -1.575 -4.222 1.00 0.00 C ATOM 219 C GLU A 17 6.800 -2.076 -2.939 1.00 0.00 C ATOM 220 O GLU A 17 8.023 -2.043 -2.800 1.00 0.00 O ATOM 221 CB GLU A 17 5.432 -0.246 -3.959 1.00 0.00 C ATOM 222 CG GLU A 17 4.814 0.371 -5.202 1.00 0.00 C ATOM 223 CD GLU A 17 5.835 0.636 -6.291 1.00 0.00 C ATOM 224 OE1 GLU A 17 6.998 0.941 -5.951 1.00 0.00 O ATOM 225 OE2 GLU A 17 5.473 0.539 -7.482 1.00 0.00 O ATOM 0 H GLU A 17 4.376 -2.159 -5.189 1.00 0.00 H new ATOM 0 HA GLU A 17 6.920 -1.421 -4.971 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.651 -0.403 -3.215 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.144 0.459 -3.530 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.041 -0.294 -5.588 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.324 1.307 -4.933 1.00 0.00 H new ATOM 232 N CYS A 18 5.979 -2.539 -2.003 1.00 0.00 N ATOM 233 CA CYS A 18 6.477 -3.047 -0.731 1.00 0.00 C ATOM 234 C CYS A 18 6.112 -4.517 -0.551 1.00 0.00 C ATOM 235 O CYS A 18 6.955 -5.338 -0.191 1.00 0.00 O ATOM 236 CB CYS A 18 5.910 -2.224 0.428 1.00 0.00 C ATOM 237 SG CYS A 18 4.096 -2.054 0.401 1.00 0.00 S ATOM 0 H CYS A 18 4.964 -2.573 -2.102 1.00 0.00 H new ATOM 0 HA CYS A 18 7.563 -2.959 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.207 -2.688 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.358 -1.230 0.407 1.00 0.00 H new ATOM 0 HG CYS A 18 3.560 -3.013 1.096 1.00 0.00 H new ATOM 242 N GLY A 19 4.848 -4.843 -0.805 1.00 0.00 N ATOM 243 CA GLY A 19 4.394 -6.214 -0.666 1.00 0.00 C ATOM 244 C GLY A 19 3.361 -6.374 0.432 1.00 0.00 C ATOM 245 O GLY A 19 3.501 -7.232 1.304 1.00 0.00 O ATOM 0 H GLY A 19 4.131 -4.182 -1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.970 -6.551 -1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.248 -6.857 -0.453 1.00 0.00 H new ATOM 249 N GLU A 20 2.323 -5.545 0.391 1.00 0.00 N ATOM 250 CA GLU A 20 1.265 -5.598 1.393 1.00 0.00 C ATOM 251 C GLU A 20 -0.090 -5.861 0.741 1.00 0.00 C ATOM 252 O GLU A 20 -0.459 -5.205 -0.234 1.00 0.00 O ATOM 253 CB GLU A 20 1.216 -4.290 2.185 1.00 0.00 C ATOM 254 CG GLU A 20 2.106 -4.290 3.417 1.00 0.00 C ATOM 255 CD GLU A 20 3.502 -4.805 3.127 1.00 0.00 C ATOM 256 OE1 GLU A 20 4.083 -4.397 2.100 1.00 0.00 O ATOM 257 OE2 GLU A 20 4.014 -5.616 3.927 1.00 0.00 O ATOM 0 H GLU A 20 2.192 -4.830 -0.324 1.00 0.00 H new ATOM 0 HA GLU A 20 1.487 -6.419 2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.513 -3.469 1.533 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.187 -4.098 2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.171 -3.277 3.813 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.649 -4.906 4.191 1.00 0.00 H new ATOM 264 N ILE A 21 -0.825 -6.825 1.285 1.00 0.00 N ATOM 265 CA ILE A 21 -2.137 -7.175 0.757 1.00 0.00 C ATOM 266 C ILE A 21 -3.229 -6.315 1.384 1.00 0.00 C ATOM 267 O ILE A 21 -3.373 -6.270 2.606 1.00 0.00 O ATOM 268 CB ILE A 21 -2.465 -8.660 1.001 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.385 -9.551 0.384 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.833 -9.001 0.428 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.422 -10.978 0.884 1.00 0.00 C ATOM 0 H ILE A 21 -0.534 -7.378 2.091 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.104 -6.991 -0.317 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.488 -8.841 2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.501 -9.551 -0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.406 -9.124 0.600 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.051 -10.054 0.608 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.593 -8.386 0.910 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.836 -8.808 -0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.629 -11.552 0.405 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.276 -10.989 1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.388 -11.423 0.644 1.00 0.00 H new ATOM 283 N PHE A 22 -3.997 -5.635 0.540 1.00 0.00 N ATOM 284 CA PHE A 22 -5.078 -4.776 1.011 1.00 0.00 C ATOM 285 C PHE A 22 -6.421 -5.235 0.451 1.00 0.00 C ATOM 286 O PHE A 22 -6.548 -5.507 -0.743 1.00 0.00 O ATOM 287 CB PHE A 22 -4.815 -3.323 0.610 1.00 0.00 C ATOM 288 CG PHE A 22 -3.506 -2.789 1.117 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.404 -2.266 2.396 1.00 0.00 C ATOM 290 CD2 PHE A 22 -2.377 -2.810 0.314 1.00 0.00 C ATOM 291 CE1 PHE A 22 -2.201 -1.773 2.864 1.00 0.00 C ATOM 292 CE2 PHE A 22 -1.170 -2.319 0.777 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.082 -1.801 2.054 1.00 0.00 C ATOM 0 H PHE A 22 -3.891 -5.662 -0.474 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.115 -4.844 2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.833 -3.245 -0.477 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.624 -2.698 0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.275 -2.243 3.034 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.440 -3.215 -0.685 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.135 -1.366 3.862 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.298 -2.341 0.141 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.140 -1.418 2.419 1.00 0.00 H new ATOM 303 N PHE A 23 -7.421 -5.319 1.322 1.00 0.00 N ATOM 304 CA PHE A 23 -8.755 -5.746 0.916 1.00 0.00 C ATOM 305 C PHE A 23 -9.488 -4.622 0.190 1.00 0.00 C ATOM 306 O PHE A 23 -9.831 -4.750 -0.985 1.00 0.00 O ATOM 307 CB PHE A 23 -9.563 -6.193 2.136 1.00 0.00 C ATOM 308 CG PHE A 23 -10.628 -7.202 1.812 1.00 0.00 C ATOM 309 CD1 PHE A 23 -10.289 -8.497 1.455 1.00 0.00 C ATOM 310 CD2 PHE A 23 -11.969 -6.854 1.864 1.00 0.00 C ATOM 311 CE1 PHE A 23 -11.267 -9.427 1.157 1.00 0.00 C ATOM 312 CE2 PHE A 23 -12.951 -7.780 1.567 1.00 0.00 C ATOM 313 CZ PHE A 23 -12.599 -9.068 1.212 1.00 0.00 C ATOM 0 H PHE A 23 -7.333 -5.097 2.314 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.648 -6.587 0.231 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -8.884 -6.618 2.876 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.028 -5.320 2.594 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.249 -8.783 1.409 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.249 -5.848 2.140 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -10.990 -10.434 0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.992 -7.497 1.612 1.00 0.00 H new ATOM 0 HZ PHE A 23 -13.365 -9.793 0.978 1.00 0.00 H new ATOM 323 N GLN A 24 -9.726 -3.524 0.899 1.00 0.00 N ATOM 324 CA GLN A 24 -10.420 -2.378 0.322 1.00 0.00 C ATOM 325 C GLN A 24 -9.549 -1.681 -0.718 1.00 0.00 C ATOM 326 O GLN A 24 -8.328 -1.837 -0.725 1.00 0.00 O ATOM 327 CB GLN A 24 -10.814 -1.388 1.420 1.00 0.00 C ATOM 328 CG GLN A 24 -11.793 -1.961 2.432 1.00 0.00 C ATOM 329 CD GLN A 24 -13.197 -2.091 1.876 1.00 0.00 C ATOM 330 OE1 GLN A 24 -13.491 -3.009 1.109 1.00 0.00 O ATOM 331 NE2 GLN A 24 -14.074 -1.171 2.260 1.00 0.00 N ATOM 0 H GLN A 24 -9.449 -3.403 1.873 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.322 -2.742 -0.171 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.915 -1.060 1.942 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.256 -0.504 0.960 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.443 -2.941 2.756 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.813 -1.322 3.314 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.787 -0.428 2.897 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.034 -1.208 1.918 1.00 0.00 H new ATOM 340 N TYR A 25 -10.185 -0.914 -1.596 1.00 0.00 N ATOM 341 CA TYR A 25 -9.469 -0.195 -2.643 1.00 0.00 C ATOM 342 C TYR A 25 -9.028 1.182 -2.156 1.00 0.00 C ATOM 343 O TYR A 25 -7.915 1.626 -2.435 1.00 0.00 O ATOM 344 CB TYR A 25 -10.349 -0.051 -3.886 1.00 0.00 C ATOM 345 CG TYR A 25 -9.576 0.293 -5.139 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.867 1.483 -5.237 1.00 0.00 C ATOM 347 CD2 TYR A 25 -9.553 -0.574 -6.225 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.160 1.802 -6.380 1.00 0.00 C ATOM 349 CE2 TYR A 25 -8.848 -0.265 -7.372 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.153 0.924 -7.445 1.00 0.00 C ATOM 351 OH TYR A 25 -7.449 1.237 -8.585 1.00 0.00 O ATOM 0 H TYR A 25 -11.195 -0.774 -1.604 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.580 -0.771 -2.900 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.890 -0.983 -4.048 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.095 0.723 -3.705 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.868 2.171 -4.405 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.096 -1.506 -6.171 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.616 2.733 -6.440 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.841 -0.950 -8.207 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.546 0.513 -9.239 1.00 0.00 H new ATOM 361 N VAL A 26 -9.912 1.853 -1.424 1.00 0.00 N ATOM 362 CA VAL A 26 -9.615 3.179 -0.895 1.00 0.00 C ATOM 363 C VAL A 26 -8.448 3.132 0.084 1.00 0.00 C ATOM 364 O VAL A 26 -7.798 4.146 0.340 1.00 0.00 O ATOM 365 CB VAL A 26 -10.841 3.788 -0.187 1.00 0.00 C ATOM 366 CG1 VAL A 26 -10.469 5.095 0.495 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.977 3.998 -1.176 1.00 0.00 C ATOM 0 H VAL A 26 -10.839 1.501 -1.184 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.346 3.806 -1.745 1.00 0.00 H new ATOM 0 HB VAL A 26 -11.180 3.090 0.579 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.347 5.510 0.989 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.690 4.911 1.234 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.103 5.802 -0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.835 4.429 -0.659 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.652 4.675 -1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.260 3.041 -1.613 1.00 0.00 H new ATOM 377 N SER A 27 -8.187 1.948 0.629 1.00 0.00 N ATOM 378 CA SER A 27 -7.099 1.769 1.584 1.00 0.00 C ATOM 379 C SER A 27 -5.760 1.643 0.864 1.00 0.00 C ATOM 380 O SER A 27 -4.699 1.772 1.475 1.00 0.00 O ATOM 381 CB SER A 27 -7.347 0.529 2.444 1.00 0.00 C ATOM 382 OG SER A 27 -8.401 0.749 3.365 1.00 0.00 O ATOM 0 H SER A 27 -8.714 1.099 0.426 1.00 0.00 H new ATOM 0 HA SER A 27 -7.064 2.648 2.228 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.591 -0.319 1.804 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.436 0.269 2.984 1.00 0.00 H new ATOM 0 HG SER A 27 -8.541 -0.059 3.901 1.00 0.00 H new ATOM 388 N LEU A 28 -5.818 1.390 -0.439 1.00 0.00 N ATOM 389 CA LEU A 28 -4.610 1.246 -1.245 1.00 0.00 C ATOM 390 C LEU A 28 -4.075 2.609 -1.673 1.00 0.00 C ATOM 391 O LEU A 28 -2.900 2.917 -1.472 1.00 0.00 O ATOM 392 CB LEU A 28 -4.895 0.388 -2.478 1.00 0.00 C ATOM 393 CG LEU A 28 -3.762 0.282 -3.499 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.520 -0.316 -2.857 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.199 -0.550 -4.696 1.00 0.00 C ATOM 0 H LEU A 28 -6.688 1.280 -0.960 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.853 0.754 -0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.152 -0.617 -2.145 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.774 0.791 -2.981 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.518 1.285 -3.849 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.724 -0.384 -3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.195 0.319 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.750 -1.312 -2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.380 -0.615 -5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.470 -1.552 -4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.060 -0.080 -5.171 1.00 0.00 H new ATOM 407 N ILE A 29 -4.946 3.423 -2.261 1.00 0.00 N ATOM 408 CA ILE A 29 -4.562 4.754 -2.713 1.00 0.00 C ATOM 409 C ILE A 29 -3.986 5.579 -1.568 1.00 0.00 C ATOM 410 O ILE A 29 -3.129 6.437 -1.778 1.00 0.00 O ATOM 411 CB ILE A 29 -5.758 5.508 -3.323 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.268 6.671 -4.188 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.683 6.011 -2.225 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.354 7.290 -5.040 1.00 0.00 C ATOM 0 H ILE A 29 -5.922 3.184 -2.435 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.799 4.619 -3.479 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.318 4.820 -3.956 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.842 7.439 -3.542 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.466 6.318 -4.836 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.523 6.542 -2.672 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.054 5.165 -1.646 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.135 6.687 -1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.935 8.108 -5.626 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.764 6.535 -5.711 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.146 7.674 -4.397 1.00 0.00 H new ATOM 426 N GLU A 30 -4.461 5.311 -0.355 1.00 0.00 N ATOM 427 CA GLU A 30 -3.991 6.029 0.824 1.00 0.00 C ATOM 428 C GLU A 30 -2.645 5.484 1.292 1.00 0.00 C ATOM 429 O GLU A 30 -1.887 6.174 1.976 1.00 0.00 O ATOM 430 CB GLU A 30 -5.017 5.923 1.954 1.00 0.00 C ATOM 431 CG GLU A 30 -4.862 4.672 2.802 1.00 0.00 C ATOM 432 CD GLU A 30 -5.745 4.689 4.035 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.905 5.774 4.634 1.00 0.00 O ATOM 434 OE2 GLU A 30 -6.275 3.620 4.401 1.00 0.00 O ATOM 0 H GLU A 30 -5.170 4.603 -0.164 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.865 7.077 0.554 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.930 6.800 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.019 5.940 1.526 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.104 3.797 2.199 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.820 4.571 3.107 1.00 0.00 H new ATOM 441 N HIS A 31 -2.353 4.242 0.919 1.00 0.00 N ATOM 442 CA HIS A 31 -1.098 3.604 1.300 1.00 0.00 C ATOM 443 C HIS A 31 0.007 3.941 0.303 1.00 0.00 C ATOM 444 O HIS A 31 1.012 4.555 0.661 1.00 0.00 O ATOM 445 CB HIS A 31 -1.278 2.088 1.387 1.00 0.00 C ATOM 446 CG HIS A 31 -0.017 1.320 1.135 1.00 0.00 C ATOM 447 ND1 HIS A 31 0.774 0.820 2.148 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.588 0.966 -0.023 1.00 0.00 C ATOM 449 CE1 HIS A 31 1.812 0.192 1.624 1.00 0.00 C ATOM 450 NE2 HIS A 31 1.722 0.266 0.308 1.00 0.00 N ATOM 0 H HIS A 31 -2.968 3.657 0.353 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.808 3.984 2.279 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.658 1.832 2.376 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.033 1.778 0.665 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.587 0.919 3.146 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.243 1.192 -1.021 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.600 -0.298 2.177 1.00 0.00 H new ATOM 458 N GLN A 32 -0.186 3.533 -0.947 1.00 0.00 N ATOM 459 CA GLN A 32 0.796 3.791 -1.994 1.00 0.00 C ATOM 460 C GLN A 32 1.401 5.182 -1.842 1.00 0.00 C ATOM 461 O GLN A 32 2.542 5.421 -2.239 1.00 0.00 O ATOM 462 CB GLN A 32 0.150 3.651 -3.374 1.00 0.00 C ATOM 463 CG GLN A 32 -1.065 4.544 -3.570 1.00 0.00 C ATOM 464 CD GLN A 32 -1.441 4.706 -5.030 1.00 0.00 C ATOM 465 OE1 GLN A 32 -2.278 3.970 -5.553 1.00 0.00 O ATOM 466 NE2 GLN A 32 -0.822 5.673 -5.697 1.00 0.00 N ATOM 0 H GLN A 32 -1.012 3.023 -1.259 1.00 0.00 H new ATOM 0 HA GLN A 32 1.594 3.055 -1.898 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.891 3.886 -4.138 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.145 2.612 -3.525 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.911 4.125 -3.025 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.863 5.525 -3.140 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.135 6.260 -5.224 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.034 5.829 -6.682 1.00 0.00 H new ATOM 475 N VAL A 33 0.630 6.098 -1.265 1.00 0.00 N ATOM 476 CA VAL A 33 1.091 7.466 -1.059 1.00 0.00 C ATOM 477 C VAL A 33 2.478 7.490 -0.427 1.00 0.00 C ATOM 478 O VAL A 33 3.358 8.235 -0.860 1.00 0.00 O ATOM 479 CB VAL A 33 0.118 8.258 -0.165 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.657 9.655 0.104 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.260 8.324 -0.806 1.00 0.00 C ATOM 0 H VAL A 33 -0.317 5.918 -0.932 1.00 0.00 H new ATOM 0 HA VAL A 33 1.135 7.936 -2.042 1.00 0.00 H new ATOM 0 HB VAL A 33 0.025 7.740 0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.044 10.200 0.737 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.621 9.582 0.608 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.781 10.185 -0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.935 8.887 -0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.187 8.818 -1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.647 7.314 -0.942 1.00 0.00 H new ATOM 491 N LEU A 34 2.668 6.668 0.600 1.00 0.00 N ATOM 492 CA LEU A 34 3.950 6.593 1.293 1.00 0.00 C ATOM 493 C LEU A 34 5.097 6.430 0.301 1.00 0.00 C ATOM 494 O LEU A 34 6.182 6.979 0.494 1.00 0.00 O ATOM 495 CB LEU A 34 3.949 5.429 2.285 1.00 0.00 C ATOM 496 CG LEU A 34 3.114 5.626 3.551 1.00 0.00 C ATOM 497 CD1 LEU A 34 2.971 4.314 4.306 1.00 0.00 C ATOM 498 CD2 LEU A 34 3.739 6.691 4.441 1.00 0.00 C ATOM 0 H LEU A 34 1.951 6.044 0.971 1.00 0.00 H new ATOM 0 HA LEU A 34 4.095 7.526 1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.587 4.539 1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.979 5.229 2.581 1.00 0.00 H new ATOM 0 HG LEU A 34 2.119 5.963 3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.374 4.474 5.204 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.479 3.579 3.669 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.958 3.947 4.587 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.132 6.818 5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.745 6.383 4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.788 7.635 3.899 1.00 0.00 H new ATOM 510 N HIS A 35 4.848 5.673 -0.764 1.00 0.00 N ATOM 511 CA HIS A 35 5.860 5.440 -1.789 1.00 0.00 C ATOM 512 C HIS A 35 6.140 6.717 -2.576 1.00 0.00 C ATOM 513 O HIS A 35 7.293 7.110 -2.749 1.00 0.00 O ATOM 514 CB HIS A 35 5.407 4.330 -2.738 1.00 0.00 C ATOM 515 CG HIS A 35 5.047 3.055 -2.040 1.00 0.00 C ATOM 516 ND1 HIS A 35 5.801 2.517 -1.019 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.003 2.212 -2.220 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.238 1.396 -0.602 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.145 1.189 -1.315 1.00 0.00 N ATOM 0 H HIS A 35 3.956 5.211 -0.939 1.00 0.00 H new ATOM 0 HA HIS A 35 6.780 5.131 -1.294 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.545 4.679 -3.307 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.203 4.130 -3.456 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.659 2.921 -0.644 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.207 2.323 -2.941 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.608 0.758 0.187 1.00 0.00 H new