USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 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 HD1:sc= -3.86! C(o=-5.2!,f=-11!) USER MOD Set 1.2: A 26 SER OG : rot -77:sc= -1.3! USER MOD Set 2.1: A 15 CYS SG : rot 172:sc= -1.09 USER MOD Set 2.2: A 18 CYS SG : rot -60:sc= -0.429 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.39! K(o=-6!,f=-8.9) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.0722 K(o=-6,f=-7.3) USER MOD Set 3.1: A 13 SER OG : rot 39:sc= 0.258 USER MOD Set 3.2: A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -2.2 K(o=-2.2,f=-2.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.399 K(o=-0.4,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.993 2.506 2.073 1.00 0.00 N ATOM 137 CA SER A 13 -3.655 1.969 1.860 1.00 0.00 C ATOM 138 C SER A 13 -3.618 0.471 2.145 1.00 0.00 C ATOM 139 O SER A 13 -2.881 0.012 3.016 1.00 0.00 O ATOM 140 CB SER A 13 -2.644 2.694 2.751 1.00 0.00 C ATOM 141 OG SER A 13 -2.823 4.098 2.688 1.00 0.00 O ATOM 0 HA SER A 13 -3.389 2.129 0.815 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.755 2.356 3.781 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.631 2.439 2.439 1.00 0.00 H new ATOM 0 HG SER A 13 -3.780 4.305 2.657 1.00 0.00 H new ATOM 147 N GLU A 14 -4.421 -0.286 1.403 1.00 0.00 N ATOM 148 CA GLU A 14 -4.482 -1.732 1.576 1.00 0.00 C ATOM 149 C GLU A 14 -3.336 -2.417 0.837 1.00 0.00 C ATOM 150 O GLU A 14 -2.975 -2.024 -0.273 1.00 0.00 O ATOM 151 CB GLU A 14 -5.823 -2.272 1.074 1.00 0.00 C ATOM 152 CG GLU A 14 -5.852 -3.784 0.925 1.00 0.00 C ATOM 153 CD GLU A 14 -7.077 -4.273 0.176 1.00 0.00 C ATOM 154 OE1 GLU A 14 -8.116 -3.581 0.225 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.998 -5.346 -0.457 1.00 0.00 O ATOM 0 H GLU A 14 -5.038 0.078 0.677 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.387 -1.949 2.640 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.609 -1.968 1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.051 -1.816 0.111 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.955 -4.111 0.399 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.828 -4.243 1.913 1.00 0.00 H new ATOM 162 N CYS A 15 -2.768 -3.444 1.460 1.00 0.00 N ATOM 163 CA CYS A 15 -1.663 -4.185 0.864 1.00 0.00 C ATOM 164 C CYS A 15 -2.171 -5.172 -0.183 1.00 0.00 C ATOM 165 O CYS A 15 -2.730 -6.215 0.155 1.00 0.00 O ATOM 166 CB CYS A 15 -0.878 -4.930 1.945 1.00 0.00 C ATOM 167 SG CYS A 15 0.796 -5.435 1.435 1.00 0.00 S ATOM 0 H CYS A 15 -3.055 -3.782 2.378 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.003 -3.470 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.801 -4.293 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.439 -5.817 2.240 1.00 0.00 H new ATOM 0 HG CYS A 15 1.441 -5.900 2.463 1.00 0.00 H new ATOM 172 N GLN A 16 -1.972 -4.835 -1.453 1.00 0.00 N ATOM 173 CA GLN A 16 -2.411 -5.691 -2.548 1.00 0.00 C ATOM 174 C GLN A 16 -1.660 -7.019 -2.535 1.00 0.00 C ATOM 175 O GLN A 16 -2.092 -7.993 -3.151 1.00 0.00 O ATOM 176 CB GLN A 16 -2.203 -4.987 -3.889 1.00 0.00 C ATOM 177 CG GLN A 16 -0.768 -4.545 -4.129 1.00 0.00 C ATOM 178 CD GLN A 16 0.068 -5.617 -4.799 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.452 -6.458 -5.533 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.372 -5.593 -4.551 1.00 0.00 N ATOM 0 H GLN A 16 -1.510 -3.975 -1.749 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.474 -5.894 -2.414 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.507 -5.658 -4.693 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.856 -4.115 -3.937 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.767 -3.648 -4.749 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.311 -4.275 -3.177 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.761 -4.878 -3.936 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.985 -6.289 -4.975 1.00 0.00 H new ATOM 189 N GLU A 17 -0.533 -7.048 -1.831 1.00 0.00 N ATOM 190 CA GLU A 17 0.279 -8.257 -1.740 1.00 0.00 C ATOM 191 C GLU A 17 -0.434 -9.331 -0.925 1.00 0.00 C ATOM 192 O GLU A 17 -0.570 -10.473 -1.366 1.00 0.00 O ATOM 193 CB GLU A 17 1.637 -7.939 -1.110 1.00 0.00 C ATOM 194 CG GLU A 17 2.660 -7.411 -2.101 1.00 0.00 C ATOM 195 CD GLU A 17 3.124 -8.471 -3.081 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.093 -9.666 -2.721 1.00 0.00 O ATOM 197 OE2 GLU A 17 3.519 -8.104 -4.207 1.00 0.00 O ATOM 0 H GLU A 17 -0.161 -6.250 -1.316 1.00 0.00 H new ATOM 0 HA GLU A 17 0.435 -8.637 -2.750 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.497 -7.203 -0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.030 -8.841 -0.641 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.229 -6.576 -2.652 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.521 -7.023 -1.557 1.00 0.00 H new ATOM 204 N CYS A 18 -0.888 -8.958 0.267 1.00 0.00 N ATOM 205 CA CYS A 18 -1.586 -9.888 1.146 1.00 0.00 C ATOM 206 C CYS A 18 -3.065 -9.527 1.256 1.00 0.00 C ATOM 207 O CYS A 18 -3.932 -10.398 1.213 1.00 0.00 O ATOM 208 CB CYS A 18 -0.945 -9.888 2.535 1.00 0.00 C ATOM 209 SG CYS A 18 -0.875 -8.247 3.322 1.00 0.00 S ATOM 0 H CYS A 18 -0.785 -8.017 0.646 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.505 -10.886 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.504 -10.565 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.067 -10.285 2.456 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.176 -7.440 2.581 1.00 0.00 H new ATOM 214 N GLY A 19 -3.344 -8.234 1.397 1.00 0.00 N ATOM 215 CA GLY A 19 -4.717 -7.780 1.510 1.00 0.00 C ATOM 216 C GLY A 19 -5.036 -7.237 2.889 1.00 0.00 C ATOM 217 O GLY A 19 -6.101 -7.512 3.442 1.00 0.00 O ATOM 0 H GLY A 19 -2.643 -7.494 1.435 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.903 -7.005 0.766 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.390 -8.607 1.284 1.00 0.00 H new ATOM 221 N LYS A 20 -4.111 -6.465 3.448 1.00 0.00 N ATOM 222 CA LYS A 20 -4.297 -5.882 4.772 1.00 0.00 C ATOM 223 C LYS A 20 -4.537 -4.379 4.675 1.00 0.00 C ATOM 224 O LYS A 20 -3.668 -3.630 4.229 1.00 0.00 O ATOM 225 CB LYS A 20 -3.075 -6.159 5.650 1.00 0.00 C ATOM 226 CG LYS A 20 -3.402 -6.269 7.129 1.00 0.00 C ATOM 227 CD LYS A 20 -2.375 -7.113 7.866 1.00 0.00 C ATOM 228 CE LYS A 20 -2.317 -6.756 9.343 1.00 0.00 C ATOM 229 NZ LYS A 20 -1.155 -7.394 10.023 1.00 0.00 N ATOM 0 H LYS A 20 -3.224 -6.228 3.004 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.174 -6.344 5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.604 -7.085 5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.346 -5.362 5.506 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.439 -5.273 7.569 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.392 -6.709 7.252 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.623 -8.169 7.755 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.393 -6.967 7.417 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.252 -5.673 9.453 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.240 -7.071 9.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.151 -7.126 11.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.229 -8.428 9.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.272 -7.074 9.576 1.00 0.00 H new ATOM 243 N ILE A 21 -5.720 -3.945 5.097 1.00 0.00 N ATOM 244 CA ILE A 21 -6.072 -2.531 5.061 1.00 0.00 C ATOM 245 C ILE A 21 -5.329 -1.751 6.141 1.00 0.00 C ATOM 246 O ILE A 21 -5.158 -2.232 7.261 1.00 0.00 O ATOM 247 CB ILE A 21 -7.587 -2.323 5.243 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.359 -3.039 4.133 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.920 -0.839 5.255 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.555 -4.517 4.389 1.00 0.00 C ATOM 0 H ILE A 21 -6.451 -4.552 5.468 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.778 -2.158 4.080 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.885 -2.750 6.201 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.334 -2.566 4.017 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.828 -2.909 3.190 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.994 -0.708 5.384 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.394 -0.355 6.078 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.611 -0.389 4.312 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.110 -4.959 3.561 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.583 -5.003 4.475 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.113 -4.655 5.315 1.00 0.00 H new ATOM 262 N PHE A 22 -4.892 -0.545 5.797 1.00 0.00 N ATOM 263 CA PHE A 22 -4.169 0.303 6.737 1.00 0.00 C ATOM 264 C PHE A 22 -4.738 1.719 6.742 1.00 0.00 C ATOM 265 O PHE A 22 -4.952 2.317 5.688 1.00 0.00 O ATOM 266 CB PHE A 22 -2.681 0.341 6.382 1.00 0.00 C ATOM 267 CG PHE A 22 -1.996 -0.987 6.530 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.567 -1.426 7.772 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.780 -1.797 5.426 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.936 -2.648 7.911 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.150 -3.020 5.559 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.727 -3.446 6.803 1.00 0.00 C ATOM 0 H PHE A 22 -5.026 -0.132 4.874 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.287 -0.121 7.734 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.570 0.686 5.354 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.182 1.071 7.019 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.727 -0.806 8.642 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.108 -1.469 4.451 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.607 -2.979 8.885 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.989 -3.642 4.691 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.234 -4.401 6.909 1.00 0.00 H new ATOM 282 N ARG A 23 -4.982 2.248 7.937 1.00 0.00 N ATOM 283 CA ARG A 23 -5.528 3.592 8.080 1.00 0.00 C ATOM 284 C ARG A 23 -4.800 4.575 7.167 1.00 0.00 C ATOM 285 O ARG A 23 -5.403 5.170 6.273 1.00 0.00 O ATOM 286 CB ARG A 23 -5.422 4.056 9.534 1.00 0.00 C ATOM 287 CG ARG A 23 -6.281 5.270 9.850 1.00 0.00 C ATOM 288 CD ARG A 23 -7.743 4.887 10.023 1.00 0.00 C ATOM 289 NE ARG A 23 -7.955 4.060 11.208 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.150 3.833 11.741 1.00 0.00 C ATOM 291 NH1 ARG A 23 -10.235 4.367 11.197 1.00 0.00 N ATOM 292 NH2 ARG A 23 -9.263 3.069 12.820 1.00 0.00 N ATOM 0 H ARG A 23 -4.810 1.766 8.819 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.578 3.563 7.790 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.712 3.236 10.190 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.381 4.290 9.757 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.918 5.747 10.761 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.188 6.002 9.048 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.348 5.791 10.098 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.084 4.348 9.139 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.141 3.634 11.650 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.153 4.954 10.367 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.151 4.191 11.609 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.431 2.655 13.241 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.182 2.896 13.228 1.00 0.00 H new ATOM 306 N HIS A 24 -3.502 4.740 7.398 1.00 0.00 N ATOM 307 CA HIS A 24 -2.692 5.650 6.596 1.00 0.00 C ATOM 308 C HIS A 24 -1.565 4.899 5.894 1.00 0.00 C ATOM 309 O HIS A 24 -1.361 3.708 6.126 1.00 0.00 O ATOM 310 CB HIS A 24 -2.112 6.759 7.475 1.00 0.00 C ATOM 311 CG HIS A 24 -1.762 6.305 8.859 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.467 6.063 9.266 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.546 6.051 9.932 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.470 5.678 10.530 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.719 5.663 10.958 1.00 0.00 N ATOM 0 H HIS A 24 -2.988 4.256 8.134 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.335 6.097 5.837 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.219 7.161 6.997 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.833 7.574 7.540 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.622 6.137 9.974 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.401 5.420 11.114 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.021 5.405 11.898 1.00 0.00 H new ATOM 323 N SER A 25 -0.836 5.604 5.034 1.00 0.00 N ATOM 324 CA SER A 25 0.267 5.003 4.295 1.00 0.00 C ATOM 325 C SER A 25 1.340 4.482 5.247 1.00 0.00 C ATOM 326 O SER A 25 1.694 3.304 5.215 1.00 0.00 O ATOM 327 CB SER A 25 0.877 6.022 3.330 1.00 0.00 C ATOM 328 OG SER A 25 0.101 6.134 2.150 1.00 0.00 O ATOM 0 H SER A 25 -0.990 6.592 4.832 1.00 0.00 H new ATOM 0 HA SER A 25 -0.127 4.162 3.724 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.945 6.994 3.818 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.893 5.722 3.074 1.00 0.00 H new ATOM 0 HG SER A 25 0.510 6.792 1.550 1.00 0.00 H new ATOM 334 N SER A 26 1.852 5.370 6.093 1.00 0.00 N ATOM 335 CA SER A 26 2.887 5.002 7.053 1.00 0.00 C ATOM 336 C SER A 26 2.691 3.570 7.541 1.00 0.00 C ATOM 337 O SER A 26 3.598 2.741 7.450 1.00 0.00 O ATOM 338 CB SER A 26 2.874 5.964 8.243 1.00 0.00 C ATOM 339 OG SER A 26 2.016 5.495 9.268 1.00 0.00 O ATOM 0 H SER A 26 1.568 6.349 6.134 1.00 0.00 H new ATOM 0 HA SER A 26 3.853 5.068 6.552 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.885 6.077 8.634 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.547 6.950 7.914 1.00 0.00 H new ATOM 0 HG SER A 26 1.084 5.671 9.021 1.00 0.00 H new ATOM 345 N LEU A 27 1.501 3.285 8.057 1.00 0.00 N ATOM 346 CA LEU A 27 1.184 1.953 8.560 1.00 0.00 C ATOM 347 C LEU A 27 1.536 0.884 7.530 1.00 0.00 C ATOM 348 O LEU A 27 2.218 -0.093 7.841 1.00 0.00 O ATOM 349 CB LEU A 27 -0.300 1.862 8.920 1.00 0.00 C ATOM 350 CG LEU A 27 -0.685 2.366 10.311 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.194 2.510 10.428 1.00 0.00 C ATOM 352 CD2 LEU A 27 -0.152 1.430 11.385 1.00 0.00 C ATOM 0 H LEU A 27 0.739 3.959 8.138 1.00 0.00 H new ATOM 0 HA LEU A 27 1.780 1.778 9.456 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.868 2.427 8.181 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.611 0.821 8.834 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.234 3.348 10.457 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.449 2.870 11.425 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.550 3.222 9.683 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.666 1.542 10.260 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.436 1.805 12.368 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.572 0.435 11.241 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.935 1.379 11.316 1.00 0.00 H new ATOM 364 N LEU A 28 1.068 1.077 6.302 1.00 0.00 N ATOM 365 CA LEU A 28 1.334 0.131 5.224 1.00 0.00 C ATOM 366 C LEU A 28 2.820 0.102 4.880 1.00 0.00 C ATOM 367 O LEU A 28 3.364 -0.944 4.523 1.00 0.00 O ATOM 368 CB LEU A 28 0.519 0.499 3.983 1.00 0.00 C ATOM 369 CG LEU A 28 0.973 -0.138 2.669 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.695 -1.633 2.676 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.284 0.529 1.487 1.00 0.00 C ATOM 0 H LEU A 28 0.502 1.880 6.028 1.00 0.00 H new ATOM 0 HA LEU A 28 1.039 -0.862 5.564 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.520 0.220 4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.542 1.582 3.866 1.00 0.00 H new ATOM 0 HG LEU A 28 2.048 0.010 2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.025 -2.069 1.733 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.235 -2.100 3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.374 -1.804 2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.619 0.063 0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.796 0.413 1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.535 1.590 1.471 1.00 0.00 H new ATOM 383 N ILE A 29 3.471 1.255 4.992 1.00 0.00 N ATOM 384 CA ILE A 29 4.894 1.360 4.697 1.00 0.00 C ATOM 385 C ILE A 29 5.717 0.481 5.633 1.00 0.00 C ATOM 386 O ILE A 29 6.681 -0.157 5.214 1.00 0.00 O ATOM 387 CB ILE A 29 5.387 2.815 4.811 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.608 3.717 3.852 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.879 2.892 4.525 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.992 5.177 3.950 1.00 0.00 C ATOM 0 H ILE A 29 3.035 2.129 5.285 1.00 0.00 H new ATOM 0 HA ILE A 29 5.029 1.019 3.671 1.00 0.00 H new ATOM 0 HB ILE A 29 5.213 3.163 5.829 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.771 3.374 2.830 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.542 3.615 4.056 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.213 3.926 4.609 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.420 2.276 5.244 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.075 2.529 3.516 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.400 5.757 3.242 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.802 5.536 4.962 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.051 5.291 3.717 1.00 0.00 H new ATOM 402 N GLU A 30 5.326 0.453 6.904 1.00 0.00 N ATOM 403 CA GLU A 30 6.028 -0.349 7.900 1.00 0.00 C ATOM 404 C GLU A 30 5.712 -1.831 7.725 1.00 0.00 C ATOM 405 O GLU A 30 6.554 -2.692 7.984 1.00 0.00 O ATOM 406 CB GLU A 30 5.646 0.103 9.311 1.00 0.00 C ATOM 407 CG GLU A 30 6.376 1.354 9.769 1.00 0.00 C ATOM 408 CD GLU A 30 7.877 1.156 9.850 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.340 0.509 10.812 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.589 1.648 8.950 1.00 0.00 O ATOM 0 H GLU A 30 4.529 0.975 7.267 1.00 0.00 H new ATOM 0 HA GLU A 30 7.099 -0.205 7.758 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.572 0.286 9.346 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.855 -0.706 10.011 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.157 2.170 9.081 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.999 1.653 10.747 1.00 0.00 H new ATOM 417 N HIS A 31 4.492 -2.123 7.285 1.00 0.00 N ATOM 418 CA HIS A 31 4.064 -3.501 7.075 1.00 0.00 C ATOM 419 C HIS A 31 4.713 -4.087 5.825 1.00 0.00 C ATOM 420 O HIS A 31 5.147 -5.239 5.822 1.00 0.00 O ATOM 421 CB HIS A 31 2.541 -3.572 6.955 1.00 0.00 C ATOM 422 CG HIS A 31 2.049 -4.834 6.316 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.767 -5.979 7.030 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.787 -5.126 5.020 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.355 -6.922 6.201 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.357 -6.429 4.976 1.00 0.00 N ATOM 0 H HIS A 31 3.782 -1.423 7.067 1.00 0.00 H new ATOM 0 HA HIS A 31 4.380 -4.089 7.937 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.102 -3.482 7.949 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.190 -2.719 6.373 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.896 -4.458 4.178 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.066 -7.925 6.478 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.083 -6.935 4.133 1.00 0.00 H new ATOM 434 N GLN A 32 4.773 -3.288 4.765 1.00 0.00 N ATOM 435 CA GLN A 32 5.367 -3.728 3.508 1.00 0.00 C ATOM 436 C GLN A 32 6.781 -4.254 3.730 1.00 0.00 C ATOM 437 O GLN A 32 7.154 -5.303 3.206 1.00 0.00 O ATOM 438 CB GLN A 32 5.389 -2.579 2.499 1.00 0.00 C ATOM 439 CG GLN A 32 4.056 -2.354 1.804 1.00 0.00 C ATOM 440 CD GLN A 32 4.215 -1.800 0.402 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.272 -1.934 -0.214 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.162 -1.173 -0.110 1.00 0.00 N ATOM 0 H GLN A 32 4.417 -2.332 4.751 1.00 0.00 H new ATOM 0 HA GLN A 32 4.756 -4.538 3.110 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.682 -1.662 3.011 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.152 -2.781 1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.511 -3.297 1.758 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.453 -1.666 2.396 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.305 -1.085 0.437 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.210 -0.779 -1.050 1.00 0.00 H new ATOM 451 N ALA A 33 7.566 -3.517 4.509 1.00 0.00 N ATOM 452 CA ALA A 33 8.939 -3.909 4.801 1.00 0.00 C ATOM 453 C ALA A 33 9.034 -5.404 5.085 1.00 0.00 C ATOM 454 O ALA A 33 9.989 -6.065 4.675 1.00 0.00 O ATOM 455 CB ALA A 33 9.477 -3.111 5.980 1.00 0.00 C ATOM 0 H ALA A 33 7.274 -2.645 4.949 1.00 0.00 H new ATOM 0 HA ALA A 33 9.547 -3.693 3.922 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.503 -3.414 6.187 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.454 -2.048 5.741 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.859 -3.298 6.858 1.00 0.00 H new ATOM 461 N LEU A 34 8.039 -5.933 5.789 1.00 0.00 N ATOM 462 CA LEU A 34 8.011 -7.351 6.128 1.00 0.00 C ATOM 463 C LEU A 34 8.093 -8.213 4.872 1.00 0.00 C ATOM 464 O LEU A 34 8.802 -9.220 4.843 1.00 0.00 O ATOM 465 CB LEU A 34 6.736 -7.684 6.906 1.00 0.00 C ATOM 466 CG LEU A 34 5.519 -8.071 6.066 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.629 -9.514 5.600 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.236 -7.860 6.857 1.00 0.00 C ATOM 0 H LEU A 34 7.241 -5.401 6.136 1.00 0.00 H new ATOM 0 HA LEU A 34 8.878 -7.567 6.752 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.956 -8.504 7.590 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.471 -6.821 7.517 1.00 0.00 H new ATOM 0 HG LEU A 34 5.490 -7.428 5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.754 -9.771 5.004 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.528 -9.634 4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.684 -10.173 6.466 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.380 -8.141 6.243 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.257 -8.477 7.755 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.151 -6.811 7.140 1.00 0.00 H new ATOM 480 N HIS A 35 7.367 -7.810 3.835 1.00 0.00 N ATOM 481 CA HIS A 35 7.360 -8.544 2.575 1.00 0.00 C ATOM 482 C HIS A 35 8.732 -8.492 1.908 1.00 0.00 C ATOM 483 O HIS A 35 9.277 -9.519 1.506 1.00 0.00 O ATOM 484 CB HIS A 35 6.300 -7.972 1.633 1.00 0.00 C ATOM 485 CG HIS A 35 4.896 -8.290 2.047 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.472 -9.565 2.354 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.818 -7.488 2.207 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.193 -9.535 2.682 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.772 -8.285 2.602 1.00 0.00 N ATOM 0 H HIS A 35 6.776 -6.979 3.842 1.00 0.00 H new ATOM 0 HA HIS A 35 7.120 -9.585 2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.418 -6.890 1.581 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.471 -8.360 0.629 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.055 -10.402 2.331 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.786 -6.420 2.053 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.593 -10.387 2.967 1.00 0.00 H new