USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 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 24 HIS : no HE2:sc= -3.99! C(o=-3.1!,f=-14!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.874 USER MOD Set 2.1: A 15 CYS SG : rot -178:sc= -1.08 USER MOD Set 2.2: A 18 CYS SG : rot -60:sc= -0.642 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -7.44! C(o=-12!,f=-16!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.3! C(o=-12!,f=-15!) USER MOD Set 3.1: A 13 SER OG : rot 31:sc= 0.326 USER MOD Set 3.2: A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ -103:sc= 0.747 (180deg=0.0381) USER MOD Single : A 32 GLN : amide:sc= -0.165 K(o=-0.16,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.961 2.177 1.824 1.00 0.00 N ATOM 137 CA SER A 13 -3.588 1.701 1.711 1.00 0.00 C ATOM 138 C SER A 13 -3.499 0.215 2.045 1.00 0.00 C ATOM 139 O SER A 13 -2.799 -0.182 2.977 1.00 0.00 O ATOM 140 CB SER A 13 -2.671 2.499 2.640 1.00 0.00 C ATOM 141 OG SER A 13 -2.958 3.885 2.571 1.00 0.00 O ATOM 0 HA SER A 13 -3.264 1.845 0.680 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.793 2.150 3.665 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.630 2.326 2.366 1.00 0.00 H new ATOM 0 HG SER A 13 -3.909 4.013 2.373 1.00 0.00 H new ATOM 147 N GLU A 14 -4.213 -0.602 1.277 1.00 0.00 N ATOM 148 CA GLU A 14 -4.215 -2.044 1.492 1.00 0.00 C ATOM 149 C GLU A 14 -3.010 -2.696 0.820 1.00 0.00 C ATOM 150 O GLU A 14 -2.618 -2.316 -0.284 1.00 0.00 O ATOM 151 CB GLU A 14 -5.508 -2.661 0.953 1.00 0.00 C ATOM 152 CG GLU A 14 -5.461 -4.176 0.846 1.00 0.00 C ATOM 153 CD GLU A 14 -6.633 -4.741 0.068 1.00 0.00 C ATOM 154 OE1 GLU A 14 -6.973 -4.174 -0.991 1.00 0.00 O ATOM 155 OE2 GLU A 14 -7.211 -5.753 0.519 1.00 0.00 O ATOM 0 H GLU A 14 -4.797 -0.290 0.501 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.154 -2.225 2.565 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.335 -2.377 1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.718 -2.242 -0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.531 -4.474 0.362 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.452 -4.607 1.847 1.00 0.00 H new ATOM 162 N CYS A 15 -2.425 -3.681 1.495 1.00 0.00 N ATOM 163 CA CYS A 15 -1.263 -4.386 0.966 1.00 0.00 C ATOM 164 C CYS A 15 -1.677 -5.380 -0.115 1.00 0.00 C ATOM 165 O CYS A 15 -2.315 -6.393 0.171 1.00 0.00 O ATOM 166 CB CYS A 15 -0.528 -5.116 2.092 1.00 0.00 C ATOM 167 SG CYS A 15 1.166 -5.631 1.662 1.00 0.00 S ATOM 0 H CYS A 15 -2.737 -4.009 2.409 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.593 -3.650 0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.488 -4.466 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.103 -5.997 2.376 1.00 0.00 H new ATOM 0 HG CYS A 15 1.690 -6.278 2.661 1.00 0.00 H new ATOM 172 N GLN A 16 -1.308 -5.083 -1.357 1.00 0.00 N ATOM 173 CA GLN A 16 -1.641 -5.951 -2.480 1.00 0.00 C ATOM 174 C GLN A 16 -0.867 -7.263 -2.403 1.00 0.00 C ATOM 175 O GLN A 16 -1.225 -8.244 -3.053 1.00 0.00 O ATOM 176 CB GLN A 16 -1.341 -5.245 -3.804 1.00 0.00 C ATOM 177 CG GLN A 16 0.041 -4.613 -3.856 1.00 0.00 C ATOM 178 CD GLN A 16 0.444 -4.206 -5.260 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.329 -4.353 -6.207 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.660 -3.692 -5.401 1.00 0.00 N ATOM 0 H GLN A 16 -0.779 -4.249 -1.611 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.706 -6.176 -2.429 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.434 -5.963 -4.619 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.091 -4.473 -3.973 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.060 -3.737 -3.208 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.774 -5.317 -3.462 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.267 -3.588 -4.588 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.987 -3.401 -6.322 1.00 0.00 H new ATOM 189 N GLU A 17 0.195 -7.271 -1.604 1.00 0.00 N ATOM 190 CA GLU A 17 1.020 -8.463 -1.443 1.00 0.00 C ATOM 191 C GLU A 17 0.255 -9.558 -0.705 1.00 0.00 C ATOM 192 O GLU A 17 0.172 -10.695 -1.170 1.00 0.00 O ATOM 193 CB GLU A 17 2.305 -8.123 -0.686 1.00 0.00 C ATOM 194 CG GLU A 17 3.258 -7.237 -1.471 1.00 0.00 C ATOM 195 CD GLU A 17 3.971 -7.987 -2.579 1.00 0.00 C ATOM 196 OE1 GLU A 17 4.703 -8.950 -2.270 1.00 0.00 O ATOM 197 OE2 GLU A 17 3.797 -7.610 -3.757 1.00 0.00 O ATOM 0 H GLU A 17 0.504 -6.467 -1.058 1.00 0.00 H new ATOM 0 HA GLU A 17 1.279 -8.831 -2.436 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.045 -7.625 0.248 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.817 -9.048 -0.422 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.703 -6.403 -1.900 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.996 -6.812 -0.791 1.00 0.00 H new ATOM 204 N CYS A 18 -0.301 -9.207 0.450 1.00 0.00 N ATOM 205 CA CYS A 18 -1.058 -10.158 1.255 1.00 0.00 C ATOM 206 C CYS A 18 -2.541 -9.801 1.268 1.00 0.00 C ATOM 207 O CYS A 18 -3.402 -10.674 1.168 1.00 0.00 O ATOM 208 CB CYS A 18 -0.517 -10.191 2.686 1.00 0.00 C ATOM 209 SG CYS A 18 -0.601 -8.589 3.549 1.00 0.00 S ATOM 0 H CYS A 18 -0.241 -8.270 0.849 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.944 -11.146 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.078 -10.930 3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.520 -10.526 2.663 1.00 0.00 H new ATOM 0 HG CYS A 18 0.100 -7.708 2.899 1.00 0.00 H new ATOM 214 N GLY A 19 -2.832 -8.509 1.391 1.00 0.00 N ATOM 215 CA GLY A 19 -4.211 -8.059 1.415 1.00 0.00 C ATOM 216 C GLY A 19 -4.620 -7.513 2.769 1.00 0.00 C ATOM 217 O GLY A 19 -5.692 -7.838 3.280 1.00 0.00 O ATOM 0 H GLY A 19 -2.137 -7.767 1.474 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.351 -7.287 0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.865 -8.889 1.149 1.00 0.00 H new ATOM 221 N LYS A 20 -3.763 -6.682 3.353 1.00 0.00 N ATOM 222 CA LYS A 20 -4.039 -6.089 4.656 1.00 0.00 C ATOM 223 C LYS A 20 -4.337 -4.599 4.524 1.00 0.00 C ATOM 224 O LYS A 20 -3.495 -3.827 4.064 1.00 0.00 O ATOM 225 CB LYS A 20 -2.852 -6.301 5.598 1.00 0.00 C ATOM 226 CG LYS A 20 -3.245 -6.395 7.062 1.00 0.00 C ATOM 227 CD LYS A 20 -2.231 -7.196 7.861 1.00 0.00 C ATOM 228 CE LYS A 20 -2.171 -6.732 9.309 1.00 0.00 C ATOM 229 NZ LYS A 20 -1.482 -5.419 9.442 1.00 0.00 N ATOM 0 H LYS A 20 -2.871 -6.404 2.944 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.918 -6.582 5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.330 -7.214 5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.148 -5.479 5.472 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.331 -5.393 7.482 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.227 -6.861 7.147 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.493 -8.254 7.827 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.246 -7.097 7.405 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.183 -6.653 9.707 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.649 -7.478 9.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.517 -5.568 9.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.438 -4.954 8.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.009 -4.816 10.106 1.00 0.00 H new ATOM 243 N ILE A 21 -5.538 -4.202 4.932 1.00 0.00 N ATOM 244 CA ILE A 21 -5.944 -2.804 4.861 1.00 0.00 C ATOM 245 C ILE A 21 -5.258 -1.977 5.943 1.00 0.00 C ATOM 246 O ILE A 21 -5.075 -2.438 7.070 1.00 0.00 O ATOM 247 CB ILE A 21 -7.470 -2.653 5.006 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.189 -3.459 3.921 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.867 -1.186 4.934 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.281 -4.937 4.228 1.00 0.00 C ATOM 0 H ILE A 21 -6.246 -4.828 5.315 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.642 -2.437 3.880 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.768 -3.042 5.980 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.195 -3.060 3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.667 -3.325 2.974 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.948 -1.096 5.038 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.378 -0.637 5.739 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.559 -0.773 3.974 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.802 -5.445 3.417 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.278 -5.351 4.330 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.830 -5.082 5.159 1.00 0.00 H new ATOM 262 N PHE A 22 -4.882 -0.751 5.593 1.00 0.00 N ATOM 263 CA PHE A 22 -4.217 0.142 6.535 1.00 0.00 C ATOM 264 C PHE A 22 -4.829 1.539 6.485 1.00 0.00 C ATOM 265 O PHE A 22 -5.052 2.092 5.408 1.00 0.00 O ATOM 266 CB PHE A 22 -2.720 0.218 6.227 1.00 0.00 C ATOM 267 CG PHE A 22 -1.994 -1.077 6.459 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.552 -1.422 7.726 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.753 -1.948 5.408 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.885 -2.613 7.942 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.086 -3.140 5.619 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.650 -3.472 6.886 1.00 0.00 C ATOM 0 H PHE A 22 -5.026 -0.354 4.665 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.355 -0.260 7.539 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.586 0.520 5.188 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.269 0.994 6.845 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.731 -0.752 8.554 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.090 -1.693 4.414 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.548 -2.872 8.935 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.906 -3.812 4.793 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.126 -4.402 7.051 1.00 0.00 H new ATOM 282 N ARG A 23 -5.098 2.103 7.658 1.00 0.00 N ATOM 283 CA ARG A 23 -5.686 3.434 7.749 1.00 0.00 C ATOM 284 C ARG A 23 -4.979 4.406 6.808 1.00 0.00 C ATOM 285 O ARG A 23 -5.602 4.995 5.925 1.00 0.00 O ATOM 286 CB ARG A 23 -5.610 3.951 9.186 1.00 0.00 C ATOM 287 CG ARG A 23 -6.483 5.169 9.442 1.00 0.00 C ATOM 288 CD ARG A 23 -7.944 4.782 9.609 1.00 0.00 C ATOM 289 NE ARG A 23 -8.832 5.936 9.500 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.124 6.533 8.350 1.00 0.00 C ATOM 291 NH1 ARG A 23 -8.601 6.085 7.216 1.00 0.00 N ATOM 292 NH2 ARG A 23 -9.940 7.578 8.332 1.00 0.00 N ATOM 0 H ARG A 23 -4.918 1.659 8.558 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.732 3.363 7.451 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.906 3.153 9.867 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.575 4.201 9.419 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.137 5.684 10.338 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.384 5.870 8.613 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.213 4.045 8.852 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.084 4.307 10.580 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.251 6.304 10.354 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.974 5.281 7.226 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.826 6.545 6.334 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.344 7.924 9.202 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.163 8.035 7.448 1.00 0.00 H new ATOM 306 N HIS A 24 -3.675 4.569 7.006 1.00 0.00 N ATOM 307 CA HIS A 24 -2.883 5.469 6.175 1.00 0.00 C ATOM 308 C HIS A 24 -1.715 4.729 5.532 1.00 0.00 C ATOM 309 O HIS A 24 -1.502 3.543 5.787 1.00 0.00 O ATOM 310 CB HIS A 24 -2.362 6.640 7.010 1.00 0.00 C ATOM 311 CG HIS A 24 -2.143 6.298 8.451 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.891 6.125 9.002 1.00 0.00 N ATOM 313 CD2 HIS A 24 -3.026 6.098 9.458 1.00 0.00 C ATOM 314 CE1 HIS A 24 -1.012 5.832 10.284 1.00 0.00 C ATOM 315 NE2 HIS A 24 -2.298 5.810 10.586 1.00 0.00 N ATOM 0 H HIS A 24 -3.145 4.090 7.734 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.526 5.853 5.383 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.423 6.991 6.582 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.071 7.466 6.945 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -0.008 6.210 8.498 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.102 6.154 9.387 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.199 5.643 10.969 1.00 0.00 H new ATOM 323 N SER A 25 -0.961 5.435 4.695 1.00 0.00 N ATOM 324 CA SER A 25 0.183 4.843 4.011 1.00 0.00 C ATOM 325 C SER A 25 1.252 4.415 5.012 1.00 0.00 C ATOM 326 O SER A 25 1.620 3.242 5.080 1.00 0.00 O ATOM 327 CB SER A 25 0.774 5.836 3.009 1.00 0.00 C ATOM 328 OG SER A 25 -0.210 6.285 2.094 1.00 0.00 O ATOM 0 H SER A 25 -1.122 6.418 4.474 1.00 0.00 H new ATOM 0 HA SER A 25 -0.162 3.959 3.475 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.195 6.688 3.542 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.593 5.365 2.465 1.00 0.00 H new ATOM 0 HG SER A 25 0.193 6.920 1.466 1.00 0.00 H new ATOM 334 N SER A 26 1.746 5.375 5.787 1.00 0.00 N ATOM 335 CA SER A 26 2.776 5.099 6.782 1.00 0.00 C ATOM 336 C SER A 26 2.608 3.699 7.364 1.00 0.00 C ATOM 337 O SER A 26 3.558 2.916 7.414 1.00 0.00 O ATOM 338 CB SER A 26 2.724 6.139 7.902 1.00 0.00 C ATOM 339 OG SER A 26 1.412 6.648 8.065 1.00 0.00 O ATOM 0 H SER A 26 1.450 6.350 5.745 1.00 0.00 H new ATOM 0 HA SER A 26 3.747 5.154 6.289 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.062 5.689 8.836 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.409 6.956 7.676 1.00 0.00 H new ATOM 0 HG SER A 26 1.405 7.310 8.788 1.00 0.00 H new ATOM 345 N LEU A 27 1.393 3.390 7.804 1.00 0.00 N ATOM 346 CA LEU A 27 1.099 2.084 8.384 1.00 0.00 C ATOM 347 C LEU A 27 1.500 0.963 7.432 1.00 0.00 C ATOM 348 O LEU A 27 2.227 0.043 7.810 1.00 0.00 O ATOM 349 CB LEU A 27 -0.390 1.977 8.718 1.00 0.00 C ATOM 350 CG LEU A 27 -0.824 2.582 10.053 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.339 2.708 10.115 1.00 0.00 C ATOM 352 CD2 LEU A 27 -0.310 1.740 11.212 1.00 0.00 C ATOM 0 H LEU A 27 0.596 4.026 7.770 1.00 0.00 H new ATOM 0 HA LEU A 27 1.679 1.981 9.301 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.956 2.461 7.922 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.668 0.923 8.712 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.393 3.580 10.135 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.629 3.141 11.072 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.684 3.352 9.306 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.791 1.722 10.011 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.628 2.185 12.155 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.712 0.730 11.134 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.779 1.701 11.179 1.00 0.00 H new ATOM 364 N LEU A 28 1.024 1.046 6.194 1.00 0.00 N ATOM 365 CA LEU A 28 1.336 0.039 5.186 1.00 0.00 C ATOM 366 C LEU A 28 2.825 0.041 4.856 1.00 0.00 C ATOM 367 O LEU A 28 3.403 -1.002 4.546 1.00 0.00 O ATOM 368 CB LEU A 28 0.520 0.290 3.916 1.00 0.00 C ATOM 369 CG LEU A 28 1.013 -0.412 2.651 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.961 -1.922 2.824 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.189 0.018 1.446 1.00 0.00 C ATOM 0 H LEU A 28 0.421 1.800 5.865 1.00 0.00 H new ATOM 0 HA LEU A 28 1.074 -0.938 5.592 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.508 -0.020 4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.500 1.363 3.727 1.00 0.00 H new ATOM 0 HG LEU A 28 2.050 -0.122 2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.316 -2.405 1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.596 -2.214 3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.066 -2.230 3.022 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.554 -0.492 0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.857 -0.241 1.609 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.279 1.096 1.310 1.00 0.00 H new ATOM 383 N ILE A 29 3.440 1.216 4.926 1.00 0.00 N ATOM 384 CA ILE A 29 4.862 1.353 4.638 1.00 0.00 C ATOM 385 C ILE A 29 5.698 0.483 5.571 1.00 0.00 C ATOM 386 O ILE A 29 6.645 -0.173 5.141 1.00 0.00 O ATOM 387 CB ILE A 29 5.325 2.816 4.766 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.549 3.706 3.793 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.821 2.922 4.513 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.893 5.174 3.912 1.00 0.00 C ATOM 0 H ILE A 29 2.975 2.088 5.180 1.00 0.00 H new ATOM 0 HA ILE A 29 5.008 1.024 3.609 1.00 0.00 H new ATOM 0 HB ILE A 29 5.124 3.158 5.781 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.748 3.376 2.773 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.481 3.576 3.967 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.133 3.962 4.607 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.357 2.315 5.242 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.046 2.565 3.508 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.306 5.745 3.193 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.667 5.520 4.921 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.954 5.317 3.708 1.00 0.00 H new ATOM 402 N GLU A 30 5.338 0.483 6.851 1.00 0.00 N ATOM 403 CA GLU A 30 6.054 -0.308 7.845 1.00 0.00 C ATOM 404 C GLU A 30 5.750 -1.794 7.681 1.00 0.00 C ATOM 405 O GLU A 30 6.616 -2.643 7.893 1.00 0.00 O ATOM 406 CB GLU A 30 5.680 0.148 9.257 1.00 0.00 C ATOM 407 CG GLU A 30 6.360 1.439 9.680 1.00 0.00 C ATOM 408 CD GLU A 30 7.872 1.325 9.694 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.431 0.954 10.747 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.497 1.608 8.650 1.00 0.00 O ATOM 0 H GLU A 30 4.556 1.021 7.223 1.00 0.00 H new ATOM 0 HA GLU A 30 7.122 -0.155 7.692 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.600 0.281 9.312 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.941 -0.639 9.965 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.066 2.239 9.001 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.011 1.720 10.674 1.00 0.00 H new ATOM 417 N HIS A 31 4.514 -2.101 7.302 1.00 0.00 N ATOM 418 CA HIS A 31 4.094 -3.484 7.109 1.00 0.00 C ATOM 419 C HIS A 31 4.782 -4.096 5.893 1.00 0.00 C ATOM 420 O HIS A 31 5.249 -5.234 5.939 1.00 0.00 O ATOM 421 CB HIS A 31 2.576 -3.561 6.943 1.00 0.00 C ATOM 422 CG HIS A 31 2.108 -4.826 6.294 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.657 -5.916 7.008 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.020 -5.172 4.988 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.314 -6.878 6.170 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.524 -6.451 4.938 1.00 0.00 N ATOM 0 H HIS A 31 3.785 -1.410 7.122 1.00 0.00 H new ATOM 0 HA HIS A 31 4.384 -4.052 7.993 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.107 -3.470 7.923 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.240 -2.711 6.348 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.597 -5.971 8.025 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.290 -4.556 4.143 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.928 -7.848 6.445 1.00 0.00 H new ATOM 434 N GLN A 32 4.840 -3.333 4.806 1.00 0.00 N ATOM 435 CA GLN A 32 5.470 -3.802 3.577 1.00 0.00 C ATOM 436 C GLN A 32 6.858 -4.368 3.858 1.00 0.00 C ATOM 437 O GLN A 32 7.258 -5.374 3.274 1.00 0.00 O ATOM 438 CB GLN A 32 5.567 -2.661 2.562 1.00 0.00 C ATOM 439 CG GLN A 32 4.257 -2.369 1.848 1.00 0.00 C ATOM 440 CD GLN A 32 4.456 -1.609 0.551 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.581 -1.457 0.074 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.362 -1.126 -0.026 1.00 0.00 N ATOM 0 H GLN A 32 4.459 -2.388 4.751 1.00 0.00 H new ATOM 0 HA GLN A 32 4.851 -4.597 3.162 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.902 -1.758 3.073 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.328 -2.908 1.821 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.744 -3.308 1.639 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.609 -1.791 2.507 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.450 -1.276 0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.434 -0.605 -0.900 1.00 0.00 H new ATOM 451 N ALA A 33 7.587 -3.714 4.756 1.00 0.00 N ATOM 452 CA ALA A 33 8.930 -4.153 5.115 1.00 0.00 C ATOM 453 C ALA A 33 8.956 -5.648 5.415 1.00 0.00 C ATOM 454 O ALA A 33 9.887 -6.354 5.024 1.00 0.00 O ATOM 455 CB ALA A 33 9.441 -3.364 6.311 1.00 0.00 C ATOM 0 H ALA A 33 7.270 -2.879 5.248 1.00 0.00 H new ATOM 0 HA ALA A 33 9.586 -3.968 4.265 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.445 -3.702 6.568 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.468 -2.303 6.062 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.777 -3.520 7.161 1.00 0.00 H new ATOM 461 N LEU A 34 7.931 -6.125 6.113 1.00 0.00 N ATOM 462 CA LEU A 34 7.837 -7.537 6.466 1.00 0.00 C ATOM 463 C LEU A 34 8.015 -8.420 5.235 1.00 0.00 C ATOM 464 O LEU A 34 8.575 -9.513 5.318 1.00 0.00 O ATOM 465 CB LEU A 34 6.489 -7.829 7.126 1.00 0.00 C ATOM 466 CG LEU A 34 5.337 -8.167 6.179 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.345 -9.648 5.835 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.004 -7.769 6.797 1.00 0.00 C ATOM 0 H LEU A 34 7.154 -5.555 6.446 1.00 0.00 H new ATOM 0 HA LEU A 34 8.637 -7.763 7.171 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.619 -8.660 7.819 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.202 -6.961 7.720 1.00 0.00 H new ATOM 0 HG LEU A 34 5.472 -7.600 5.258 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.518 -9.869 5.160 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.287 -9.904 5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.236 -10.234 6.747 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.196 -8.017 6.109 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.862 -8.308 7.734 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.999 -6.696 6.991 1.00 0.00 H new ATOM 480 N HIS A 35 7.537 -7.936 4.093 1.00 0.00 N ATOM 481 CA HIS A 35 7.646 -8.680 2.843 1.00 0.00 C ATOM 482 C HIS A 35 9.005 -8.447 2.188 1.00 0.00 C ATOM 483 O HIS A 35 9.119 -8.426 0.963 1.00 0.00 O ATOM 484 CB HIS A 35 6.528 -8.272 1.883 1.00 0.00 C ATOM 485 CG HIS A 35 5.154 -8.514 2.427 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.686 -9.767 2.761 1.00 0.00 N ATOM 487 CD2 HIS A 35 4.145 -7.653 2.696 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.448 -9.667 3.211 1.00 0.00 C ATOM 489 NE2 HIS A 35 3.096 -8.394 3.182 1.00 0.00 N ATOM 0 H HIS A 35 7.071 -7.033 4.007 1.00 0.00 H new ATOM 0 HA HIS A 35 7.550 -9.741 3.071 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.634 -7.214 1.644 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.643 -8.823 0.950 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.162 -6.582 2.555 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.829 -10.486 3.546 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.192 -8.022 3.473 1.00 0.00 H new