USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 162:sc= 0.62 USER MOD Set 1.2: A 18 CYS SG : rot -16:sc= -0.369 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.52 X(o=-1.3,f=-1.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0442 K(o=-0.044,f=-2.5!) USER MOD Single : A 20 LYS NZ :NH3+ -111:sc= -0.613! (180deg=-3.56!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0649 K(o=-0.065,f=-1.1) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.291 13.832 -5.398 1.00 0.00 N ATOM 126 CA PRO A 12 -0.583 13.557 -4.144 1.00 0.00 C ATOM 127 C PRO A 12 -0.669 12.089 -3.740 1.00 0.00 C ATOM 128 O PRO A 12 0.153 11.600 -2.965 1.00 0.00 O ATOM 129 CB PRO A 12 -1.313 14.435 -3.125 1.00 0.00 C ATOM 130 CG PRO A 12 -2.679 14.619 -3.692 1.00 0.00 C ATOM 131 CD PRO A 12 -2.508 14.633 -5.186 1.00 0.00 C ATOM 0 HA PRO A 12 0.483 13.768 -4.223 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.352 13.957 -2.146 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.807 15.391 -2.992 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.342 13.811 -3.383 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.125 15.550 -3.341 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.369 14.197 -5.693 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.393 15.647 -5.568 1.00 0.00 H new ATOM 139 N TYR A 13 -1.667 11.392 -4.270 1.00 0.00 N ATOM 140 CA TYR A 13 -1.860 9.979 -3.963 1.00 0.00 C ATOM 141 C TYR A 13 -1.362 9.100 -5.106 1.00 0.00 C ATOM 142 O TYR A 13 -1.352 9.514 -6.264 1.00 0.00 O ATOM 143 CB TYR A 13 -3.338 9.693 -3.691 1.00 0.00 C ATOM 144 CG TYR A 13 -3.953 10.612 -2.661 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.771 10.387 -1.302 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.717 11.707 -3.046 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.332 11.225 -0.357 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.281 12.551 -2.109 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.086 12.305 -0.766 1.00 0.00 C ATOM 150 OH TYR A 13 -5.645 13.142 0.172 1.00 0.00 O ATOM 0 H TYR A 13 -2.355 11.782 -4.914 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.281 9.744 -3.070 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.894 9.783 -4.624 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.444 8.662 -3.355 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.181 9.542 -0.978 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.873 11.902 -4.097 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.181 11.035 0.695 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.871 13.398 -2.426 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.144 13.854 -0.281 1.00 0.00 H new ATOM 160 N GLY A 14 -0.950 7.881 -4.770 1.00 0.00 N ATOM 161 CA GLY A 14 -0.456 6.961 -5.778 1.00 0.00 C ATOM 162 C GLY A 14 -0.451 5.523 -5.297 1.00 0.00 C ATOM 163 O GLY A 14 -0.297 5.260 -4.105 1.00 0.00 O ATOM 0 H GLY A 14 -0.950 7.514 -3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.075 7.040 -6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.556 7.249 -6.064 1.00 0.00 H new ATOM 167 N CYS A 15 -0.623 4.590 -6.228 1.00 0.00 N ATOM 168 CA CYS A 15 -0.640 3.171 -5.894 1.00 0.00 C ATOM 169 C CYS A 15 0.777 2.606 -5.846 1.00 0.00 C ATOM 170 O CYS A 15 1.649 3.025 -6.607 1.00 0.00 O ATOM 171 CB CYS A 15 -1.476 2.396 -6.914 1.00 0.00 C ATOM 172 SG CYS A 15 -1.664 0.625 -6.529 1.00 0.00 S ATOM 0 H CYS A 15 -0.753 4.791 -7.219 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.089 3.061 -4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.465 2.850 -6.978 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.015 2.496 -7.897 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.671 0.141 -7.193 1.00 0.00 H new ATOM 177 N SER A 16 0.998 1.652 -4.947 1.00 0.00 N ATOM 178 CA SER A 16 2.309 1.032 -4.798 1.00 0.00 C ATOM 179 C SER A 16 2.453 -0.166 -5.732 1.00 0.00 C ATOM 180 O SER A 16 3.420 -0.263 -6.487 1.00 0.00 O ATOM 181 CB SER A 16 2.526 0.592 -3.349 1.00 0.00 C ATOM 182 OG SER A 16 2.740 1.708 -2.503 1.00 0.00 O ATOM 0 H SER A 16 0.286 1.292 -4.311 1.00 0.00 H new ATOM 0 HA SER A 16 3.065 1.771 -5.064 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.658 0.030 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.383 -0.079 -3.294 1.00 0.00 H new ATOM 0 HG SER A 16 2.874 1.400 -1.582 1.00 0.00 H new ATOM 188 N GLN A 17 1.485 -1.074 -5.674 1.00 0.00 N ATOM 189 CA GLN A 17 1.504 -2.265 -6.514 1.00 0.00 C ATOM 190 C GLN A 17 1.850 -1.909 -7.956 1.00 0.00 C ATOM 191 O GLN A 17 2.615 -2.615 -8.614 1.00 0.00 O ATOM 192 CB GLN A 17 0.149 -2.973 -6.463 1.00 0.00 C ATOM 193 CG GLN A 17 -0.169 -3.581 -5.106 1.00 0.00 C ATOM 194 CD GLN A 17 0.439 -4.957 -4.926 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.622 -5.167 -5.200 1.00 0.00 O ATOM 196 NE2 GLN A 17 -0.367 -5.906 -4.464 1.00 0.00 N ATOM 0 H GLN A 17 0.678 -1.008 -5.054 1.00 0.00 H new ATOM 0 HA GLN A 17 2.272 -2.937 -6.130 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.634 -2.261 -6.725 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.131 -3.759 -7.218 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.199 -2.920 -4.321 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.250 -3.647 -4.986 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.340 -5.689 -4.250 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.013 -6.852 -4.323 1.00 0.00 H new ATOM 205 N CYS A 18 1.282 -0.810 -8.442 1.00 0.00 N ATOM 206 CA CYS A 18 1.530 -0.360 -9.806 1.00 0.00 C ATOM 207 C CYS A 18 1.745 1.150 -9.850 1.00 0.00 C ATOM 208 O CYS A 18 1.668 1.828 -8.826 1.00 0.00 O ATOM 209 CB CYS A 18 0.360 -0.746 -10.713 1.00 0.00 C ATOM 210 SG CYS A 18 -1.274 -0.274 -10.060 1.00 0.00 S ATOM 0 H CYS A 18 0.647 -0.215 -7.911 1.00 0.00 H new ATOM 0 HA CYS A 18 2.436 -0.849 -10.164 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.499 -0.277 -11.687 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.378 -1.824 -10.872 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.173 -0.001 -8.793 1.00 0.00 H new ATOM 215 N ALA A 19 2.015 1.669 -11.043 1.00 0.00 N ATOM 216 CA ALA A 19 2.239 3.099 -11.221 1.00 0.00 C ATOM 217 C ALA A 19 0.946 3.814 -11.596 1.00 0.00 C ATOM 218 O ALA A 19 0.679 4.061 -12.773 1.00 0.00 O ATOM 219 CB ALA A 19 3.303 3.338 -12.282 1.00 0.00 C ATOM 0 H ALA A 19 2.084 1.121 -11.901 1.00 0.00 H new ATOM 0 HA ALA A 19 2.588 3.508 -10.273 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.460 4.410 -12.405 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.237 2.867 -11.974 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.976 2.909 -13.229 1.00 0.00 H new ATOM 225 N LYS A 20 0.145 4.146 -10.589 1.00 0.00 N ATOM 226 CA LYS A 20 -1.121 4.834 -10.813 1.00 0.00 C ATOM 227 C LYS A 20 -1.223 6.082 -9.942 1.00 0.00 C ATOM 228 O LYS A 20 -0.465 6.249 -8.986 1.00 0.00 O ATOM 229 CB LYS A 20 -2.294 3.896 -10.517 1.00 0.00 C ATOM 230 CG LYS A 20 -2.294 2.636 -11.365 1.00 0.00 C ATOM 231 CD LYS A 20 -3.024 2.849 -12.680 1.00 0.00 C ATOM 232 CE LYS A 20 -4.526 2.975 -12.470 1.00 0.00 C ATOM 233 NZ LYS A 20 -4.937 4.387 -12.238 1.00 0.00 N ATOM 0 H LYS A 20 0.350 3.950 -9.609 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.161 5.138 -11.859 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.267 3.615 -9.464 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.228 4.433 -10.680 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.267 2.330 -11.563 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.767 1.824 -10.812 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.647 3.749 -13.165 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.818 2.015 -13.351 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.049 2.583 -13.343 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.826 2.365 -11.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.251 4.500 -11.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.130 5.018 -12.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.718 4.631 -12.880 1.00 0.00 H new ATOM 247 N THR A 21 -2.165 6.958 -10.278 1.00 0.00 N ATOM 248 CA THR A 21 -2.366 8.191 -9.527 1.00 0.00 C ATOM 249 C THR A 21 -3.848 8.530 -9.413 1.00 0.00 C ATOM 250 O THR A 21 -4.630 8.251 -10.321 1.00 0.00 O ATOM 251 CB THR A 21 -1.629 9.374 -10.182 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.976 9.460 -11.569 1.00 0.00 O ATOM 253 CG2 THR A 21 -0.122 9.219 -10.040 1.00 0.00 C ATOM 0 H THR A 21 -2.801 6.836 -11.066 1.00 0.00 H new ATOM 0 HA THR A 21 -1.957 8.025 -8.531 1.00 0.00 H new ATOM 0 HB THR A 21 -1.934 10.289 -9.674 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.505 10.216 -11.978 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.377 10.066 -10.510 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.142 9.183 -8.983 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.196 8.296 -10.525 1.00 0.00 H new ATOM 261 N PHE A 22 -4.227 9.133 -8.291 1.00 0.00 N ATOM 262 CA PHE A 22 -5.616 9.510 -8.058 1.00 0.00 C ATOM 263 C PHE A 22 -5.701 10.823 -7.284 1.00 0.00 C ATOM 264 O PHE A 22 -4.859 11.110 -6.434 1.00 0.00 O ATOM 265 CB PHE A 22 -6.345 8.405 -7.291 1.00 0.00 C ATOM 266 CG PHE A 22 -6.212 7.049 -7.923 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.142 6.226 -7.610 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.157 6.597 -8.829 1.00 0.00 C ATOM 269 CE1 PHE A 22 -5.017 4.978 -8.190 1.00 0.00 C ATOM 270 CE2 PHE A 22 -7.037 5.349 -9.413 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.966 4.539 -9.092 1.00 0.00 C ATOM 0 H PHE A 22 -3.592 9.371 -7.529 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.096 9.648 -9.027 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.956 8.363 -6.274 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.402 8.661 -7.218 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.397 6.564 -6.905 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.997 7.226 -9.082 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.178 4.347 -7.938 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.780 5.009 -10.119 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.871 3.564 -9.546 1.00 0.00 H new ATOM 281 N SER A 23 -6.724 11.616 -7.586 1.00 0.00 N ATOM 282 CA SER A 23 -6.917 12.900 -6.923 1.00 0.00 C ATOM 283 C SER A 23 -7.495 12.707 -5.524 1.00 0.00 C ATOM 284 O SER A 23 -7.018 13.300 -4.555 1.00 0.00 O ATOM 285 CB SER A 23 -7.844 13.791 -7.752 1.00 0.00 C ATOM 286 OG SER A 23 -8.072 15.032 -7.105 1.00 0.00 O ATOM 0 H SER A 23 -7.432 11.392 -8.285 1.00 0.00 H new ATOM 0 HA SER A 23 -5.945 13.384 -6.832 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.404 13.965 -8.734 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.794 13.282 -7.914 1.00 0.00 H new ATOM 0 HG SER A 23 -8.666 15.584 -7.656 1.00 0.00 H new ATOM 292 N LEU A 24 -8.526 11.875 -5.426 1.00 0.00 N ATOM 293 CA LEU A 24 -9.171 11.603 -4.146 1.00 0.00 C ATOM 294 C LEU A 24 -8.661 10.296 -3.547 1.00 0.00 C ATOM 295 O LEU A 24 -8.659 9.257 -4.207 1.00 0.00 O ATOM 296 CB LEU A 24 -10.689 11.539 -4.321 1.00 0.00 C ATOM 297 CG LEU A 24 -11.338 12.747 -4.998 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.752 12.412 -5.446 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.343 13.946 -4.061 1.00 0.00 C ATOM 0 H LEU A 24 -8.933 11.377 -6.218 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.924 12.415 -3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.930 10.649 -4.902 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.143 11.411 -3.338 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.751 13.004 -5.880 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.198 13.283 -5.925 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.723 11.584 -6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.350 12.128 -4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.809 14.796 -4.560 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.906 13.701 -3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.318 14.201 -3.791 1.00 0.00 H new ATOM 311 N LYS A 25 -8.232 10.355 -2.291 1.00 0.00 N ATOM 312 CA LYS A 25 -7.723 9.176 -1.600 1.00 0.00 C ATOM 313 C LYS A 25 -8.668 7.992 -1.776 1.00 0.00 C ATOM 314 O LYS A 25 -8.235 6.879 -2.073 1.00 0.00 O ATOM 315 CB LYS A 25 -7.535 9.475 -0.111 1.00 0.00 C ATOM 316 CG LYS A 25 -6.495 8.593 0.560 1.00 0.00 C ATOM 317 CD LYS A 25 -6.196 9.061 1.974 1.00 0.00 C ATOM 318 CE LYS A 25 -7.253 8.578 2.956 1.00 0.00 C ATOM 319 NZ LYS A 25 -6.988 9.063 4.339 1.00 0.00 N ATOM 0 H LYS A 25 -8.227 11.207 -1.730 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.759 8.917 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.245 10.519 0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.490 9.349 0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.851 7.563 0.584 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.577 8.599 -0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.217 8.693 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.148 10.150 1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.235 8.923 2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.281 7.488 2.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.730 8.713 4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.062 8.713 4.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.986 10.103 4.348 1.00 0.00 H new ATOM 333 N SER A 26 -9.961 8.240 -1.592 1.00 0.00 N ATOM 334 CA SER A 26 -10.967 7.193 -1.729 1.00 0.00 C ATOM 335 C SER A 26 -10.740 6.384 -3.002 1.00 0.00 C ATOM 336 O SER A 26 -10.790 5.154 -2.986 1.00 0.00 O ATOM 337 CB SER A 26 -12.370 7.803 -1.742 1.00 0.00 C ATOM 338 OG SER A 26 -12.493 8.775 -2.766 1.00 0.00 O ATOM 0 H SER A 26 -10.336 9.156 -1.348 1.00 0.00 H new ATOM 0 HA SER A 26 -10.877 6.524 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.110 7.017 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.580 8.260 -0.775 1.00 0.00 H new ATOM 0 HG SER A 26 -13.399 9.149 -2.755 1.00 0.00 H new ATOM 344 N GLN A 27 -10.490 7.084 -4.104 1.00 0.00 N ATOM 345 CA GLN A 27 -10.256 6.431 -5.387 1.00 0.00 C ATOM 346 C GLN A 27 -9.145 5.392 -5.274 1.00 0.00 C ATOM 347 O GLN A 27 -9.302 4.251 -5.710 1.00 0.00 O ATOM 348 CB GLN A 27 -9.894 7.468 -6.452 1.00 0.00 C ATOM 349 CG GLN A 27 -11.056 8.364 -6.849 1.00 0.00 C ATOM 350 CD GLN A 27 -12.132 7.619 -7.614 1.00 0.00 C ATOM 351 OE1 GLN A 27 -11.867 6.590 -8.237 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.355 8.136 -7.572 1.00 0.00 N ATOM 0 H GLN A 27 -10.444 8.103 -4.134 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.175 5.924 -5.681 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.078 8.088 -6.081 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.524 6.952 -7.338 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.492 8.805 -5.953 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.684 9.186 -7.460 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.530 8.991 -7.043 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.119 7.678 -8.068 1.00 0.00 H new ATOM 361 N LEU A 28 -8.023 5.794 -4.687 1.00 0.00 N ATOM 362 CA LEU A 28 -6.885 4.897 -4.516 1.00 0.00 C ATOM 363 C LEU A 28 -7.289 3.645 -3.745 1.00 0.00 C ATOM 364 O LEU A 28 -7.077 2.524 -4.207 1.00 0.00 O ATOM 365 CB LEU A 28 -5.750 5.616 -3.786 1.00 0.00 C ATOM 366 CG LEU A 28 -4.602 4.732 -3.296 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.609 4.475 -4.418 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.907 5.373 -2.103 1.00 0.00 C ATOM 0 H LEU A 28 -7.877 6.735 -4.321 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.539 4.596 -5.505 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.339 6.375 -4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.171 6.140 -2.928 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.016 3.775 -2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.800 3.844 -4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.114 3.973 -5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.200 5.423 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.093 4.730 -1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.506 6.344 -2.394 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.623 5.504 -1.292 1.00 0.00 H new ATOM 380 N ILE A 29 -7.875 3.844 -2.569 1.00 0.00 N ATOM 381 CA ILE A 29 -8.311 2.731 -1.735 1.00 0.00 C ATOM 382 C ILE A 29 -9.181 1.760 -2.526 1.00 0.00 C ATOM 383 O ILE A 29 -8.995 0.545 -2.457 1.00 0.00 O ATOM 384 CB ILE A 29 -9.099 3.223 -0.506 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.238 4.172 0.331 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.565 2.042 0.332 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.043 5.190 1.109 1.00 0.00 C ATOM 0 H ILE A 29 -8.059 4.766 -2.172 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.410 2.218 -1.398 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.978 3.768 -0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.638 3.586 1.027 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.544 4.695 -0.327 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.120 2.406 1.197 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.209 1.401 -0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.700 1.472 0.670 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.368 5.829 1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.623 5.801 0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.718 4.675 1.792 1.00 0.00 H new ATOM 399 N VAL A 30 -10.131 2.304 -3.280 1.00 0.00 N ATOM 400 CA VAL A 30 -11.028 1.486 -4.088 1.00 0.00 C ATOM 401 C VAL A 30 -10.266 0.761 -5.192 1.00 0.00 C ATOM 402 O VAL A 30 -10.480 -0.428 -5.431 1.00 0.00 O ATOM 403 CB VAL A 30 -12.144 2.337 -4.723 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.029 1.478 -5.614 1.00 0.00 C ATOM 405 CG2 VAL A 30 -12.967 3.026 -3.645 1.00 0.00 C ATOM 0 H VAL A 30 -10.299 3.308 -3.348 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.477 0.752 -3.418 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.683 3.106 -5.343 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.812 2.096 -6.054 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.427 1.036 -6.408 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.484 0.686 -5.020 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.751 3.623 -4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.420 2.275 -2.997 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.321 3.674 -3.053 1.00 0.00 H new ATOM 415 N HIS A 31 -9.375 1.484 -5.862 1.00 0.00 N ATOM 416 CA HIS A 31 -8.579 0.909 -6.941 1.00 0.00 C ATOM 417 C HIS A 31 -7.803 -0.310 -6.453 1.00 0.00 C ATOM 418 O HIS A 31 -7.774 -1.346 -7.117 1.00 0.00 O ATOM 419 CB HIS A 31 -7.613 1.952 -7.502 1.00 0.00 C ATOM 420 CG HIS A 31 -6.401 1.358 -8.152 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.304 1.143 -9.510 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.230 0.935 -7.621 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.127 0.612 -9.787 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.456 0.475 -8.657 1.00 0.00 N ATOM 0 H HIS A 31 -9.186 2.469 -5.677 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.259 0.592 -7.732 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.140 2.569 -8.230 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.295 2.612 -6.695 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.028 1.360 -10.194 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.956 0.956 -6.577 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.773 0.337 -10.770 1.00 0.00 H new ATOM 432 N GLN A 32 -7.174 -0.178 -5.289 1.00 0.00 N ATOM 433 CA GLN A 32 -6.396 -1.269 -4.714 1.00 0.00 C ATOM 434 C GLN A 32 -7.096 -2.607 -4.925 1.00 0.00 C ATOM 435 O GLN A 32 -6.461 -3.603 -5.273 1.00 0.00 O ATOM 436 CB GLN A 32 -6.168 -1.029 -3.220 1.00 0.00 C ATOM 437 CG GLN A 32 -5.061 -0.030 -2.927 1.00 0.00 C ATOM 438 CD GLN A 32 -5.044 0.414 -1.477 1.00 0.00 C ATOM 439 OE1 GLN A 32 -5.560 -0.277 -0.598 1.00 0.00 O ATOM 440 NE2 GLN A 32 -4.449 1.573 -1.219 1.00 0.00 N ATOM 0 H GLN A 32 -7.188 0.673 -4.726 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.432 -1.300 -5.221 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.096 -0.673 -2.772 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.926 -1.978 -2.741 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.099 -0.476 -3.178 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.185 0.842 -3.569 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.034 2.113 -1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.407 1.923 -0.262 1.00 0.00 H new ATOM 449 N ARG A 33 -8.408 -2.623 -4.711 1.00 0.00 N ATOM 450 CA ARG A 33 -9.194 -3.840 -4.876 1.00 0.00 C ATOM 451 C ARG A 33 -8.934 -4.474 -6.240 1.00 0.00 C ATOM 452 O ARG A 33 -8.740 -5.685 -6.346 1.00 0.00 O ATOM 453 CB ARG A 33 -10.684 -3.535 -4.719 1.00 0.00 C ATOM 454 CG ARG A 33 -11.072 -3.097 -3.316 1.00 0.00 C ATOM 455 CD ARG A 33 -12.579 -2.945 -3.176 1.00 0.00 C ATOM 456 NE ARG A 33 -13.222 -4.201 -2.799 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.521 -4.435 -2.949 1.00 0.00 C ATOM 458 NH1 ARG A 33 -15.310 -3.504 -3.466 1.00 0.00 N ATOM 459 NH2 ARG A 33 -15.033 -5.603 -2.581 1.00 0.00 N ATOM 0 H ARG A 33 -8.949 -1.807 -4.423 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.891 -4.546 -4.103 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.962 -2.752 -5.425 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.258 -4.423 -4.985 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.710 -3.828 -2.593 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.586 -2.150 -3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.799 -2.186 -2.426 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.997 -2.592 -4.119 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.642 -4.939 -2.399 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.920 -2.605 -3.750 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -16.307 -3.686 -3.580 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.429 -6.322 -2.183 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.031 -5.782 -2.697 1.00 0.00 H new