USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 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 19:sc= -4.7! USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.344 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.55 K(o=-13,f=-16!) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.299 X(o=-13,f=-13) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -5.06! C(o=-13!,f=-15!) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -45:sc= 0.0957 USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0258) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.051) USER MOD Single : A 27 THR OG1 : rot 178:sc= -0.671 USER MOD Single : A 29 SER OG : rot 79:sc= 1.03 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.366 -5.201 -4.594 1.00 0.00 N ATOM 134 CA PHE A 13 -5.641 -4.414 -5.584 1.00 0.00 C ATOM 135 C PHE A 13 -4.182 -4.237 -5.176 1.00 0.00 C ATOM 136 O PHE A 13 -3.886 -3.692 -4.112 1.00 0.00 O ATOM 137 CB PHE A 13 -6.302 -3.045 -5.762 1.00 0.00 C ATOM 138 CG PHE A 13 -7.746 -3.126 -6.168 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.711 -3.547 -5.267 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.139 -2.779 -7.451 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.040 -3.622 -5.639 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.467 -2.852 -7.828 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.418 -3.273 -6.920 1.00 0.00 C ATOM 0 HA PHE A 13 -5.672 -4.951 -6.532 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.226 -2.489 -4.827 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.752 -2.480 -6.515 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.421 -3.820 -4.263 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.399 -2.448 -8.165 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.782 -3.953 -4.928 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.760 -2.580 -8.831 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.456 -3.329 -7.212 1.00 0.00 H new ATOM 153 N GLU A 14 -3.274 -4.701 -6.029 1.00 0.00 N ATOM 154 CA GLU A 14 -1.845 -4.595 -5.756 1.00 0.00 C ATOM 155 C GLU A 14 -1.219 -3.463 -6.566 1.00 0.00 C ATOM 156 O GLU A 14 -1.648 -3.173 -7.683 1.00 0.00 O ATOM 157 CB GLU A 14 -1.143 -5.916 -6.077 1.00 0.00 C ATOM 158 CG GLU A 14 0.182 -6.092 -5.355 1.00 0.00 C ATOM 159 CD GLU A 14 0.655 -7.533 -5.345 1.00 0.00 C ATOM 160 OE1 GLU A 14 -0.204 -8.439 -5.331 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.884 -7.753 -5.352 1.00 0.00 O ATOM 0 H GLU A 14 -3.502 -5.154 -6.914 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.719 -4.373 -4.696 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.803 -6.742 -5.813 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.972 -5.975 -7.152 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.938 -5.469 -5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.082 -5.739 -4.328 1.00 0.00 H new ATOM 168 N CYS A 15 -0.202 -2.828 -5.995 1.00 0.00 N ATOM 169 CA CYS A 15 0.484 -1.727 -6.661 1.00 0.00 C ATOM 170 C CYS A 15 1.522 -2.252 -7.649 1.00 0.00 C ATOM 171 O CYS A 15 2.524 -2.849 -7.256 1.00 0.00 O ATOM 172 CB CYS A 15 1.159 -0.820 -5.630 1.00 0.00 C ATOM 173 SG CYS A 15 1.669 0.801 -6.286 1.00 0.00 S ATOM 0 H CYS A 15 0.166 -3.057 -5.072 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.258 -1.150 -7.212 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.475 -0.663 -4.796 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.036 -1.331 -5.231 1.00 0.00 H new ATOM 0 HG CYS A 15 1.014 1.052 -7.380 1.00 0.00 H new ATOM 178 N THR A 16 1.274 -2.024 -8.936 1.00 0.00 N ATOM 179 CA THR A 16 2.184 -2.474 -9.981 1.00 0.00 C ATOM 180 C THR A 16 3.527 -1.759 -9.885 1.00 0.00 C ATOM 181 O THR A 16 4.486 -2.128 -10.562 1.00 0.00 O ATOM 182 CB THR A 16 1.590 -2.240 -11.382 1.00 0.00 C ATOM 183 OG1 THR A 16 2.274 -3.049 -12.346 1.00 0.00 O ATOM 184 CG2 THR A 16 1.696 -0.775 -11.777 1.00 0.00 C ATOM 0 H THR A 16 0.450 -1.530 -9.279 1.00 0.00 H new ATOM 0 HA THR A 16 2.333 -3.543 -9.832 1.00 0.00 H new ATOM 0 HB THR A 16 0.536 -2.518 -11.356 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.240 -2.995 -12.191 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.270 -0.634 -12.770 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.150 -0.164 -11.058 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.744 -0.475 -11.786 1.00 0.00 H new ATOM 192 N GLU A 17 3.589 -0.736 -9.038 1.00 0.00 N ATOM 193 CA GLU A 17 4.816 0.030 -8.855 1.00 0.00 C ATOM 194 C GLU A 17 5.739 -0.654 -7.851 1.00 0.00 C ATOM 195 O GLU A 17 6.860 -1.041 -8.185 1.00 0.00 O ATOM 196 CB GLU A 17 4.492 1.449 -8.381 1.00 0.00 C ATOM 197 CG GLU A 17 3.566 2.206 -9.318 1.00 0.00 C ATOM 198 CD GLU A 17 2.104 2.053 -8.944 1.00 0.00 C ATOM 199 OE1 GLU A 17 1.573 0.931 -9.078 1.00 0.00 O ATOM 200 OE2 GLU A 17 1.492 3.054 -8.517 1.00 0.00 O ATOM 0 H GLU A 17 2.805 -0.419 -8.468 1.00 0.00 H new ATOM 0 HA GLU A 17 5.328 0.083 -9.816 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.033 1.398 -7.394 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.421 2.008 -8.272 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.831 3.263 -9.308 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.716 1.849 -10.337 1.00 0.00 H new ATOM 207 N CYS A 18 5.261 -0.800 -6.620 1.00 0.00 N ATOM 208 CA CYS A 18 6.043 -1.436 -5.566 1.00 0.00 C ATOM 209 C CYS A 18 5.572 -2.868 -5.329 1.00 0.00 C ATOM 210 O CYS A 18 6.381 -3.778 -5.158 1.00 0.00 O ATOM 211 CB CYS A 18 5.938 -0.631 -4.269 1.00 0.00 C ATOM 212 SG CYS A 18 4.230 -0.366 -3.694 1.00 0.00 S ATOM 0 H CYS A 18 4.336 -0.486 -6.327 1.00 0.00 H new ATOM 0 HA CYS A 18 7.085 -1.463 -5.886 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.497 -1.146 -3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.415 0.338 -4.416 1.00 0.00 H new ATOM 0 HG CYS A 18 3.507 0.088 -4.675 1.00 0.00 H new ATOM 217 N GLY A 19 4.256 -3.059 -5.321 1.00 0.00 N ATOM 218 CA GLY A 19 3.699 -4.381 -5.104 1.00 0.00 C ATOM 219 C GLY A 19 2.903 -4.472 -3.818 1.00 0.00 C ATOM 220 O GLY A 19 2.739 -5.554 -3.254 1.00 0.00 O ATOM 0 H GLY A 19 3.566 -2.321 -5.461 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.056 -4.643 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.507 -5.112 -5.080 1.00 0.00 H new ATOM 224 N LYS A 20 2.406 -3.332 -3.350 1.00 0.00 N ATOM 225 CA LYS A 20 1.622 -3.285 -2.122 1.00 0.00 C ATOM 226 C LYS A 20 0.166 -3.649 -2.391 1.00 0.00 C ATOM 227 O LYS A 20 -0.471 -3.083 -3.278 1.00 0.00 O ATOM 228 CB LYS A 20 1.703 -1.891 -1.494 1.00 0.00 C ATOM 229 CG LYS A 20 1.272 -1.854 -0.038 1.00 0.00 C ATOM 230 CD LYS A 20 1.902 -0.685 0.700 1.00 0.00 C ATOM 231 CE LYS A 20 1.738 -0.824 2.206 1.00 0.00 C ATOM 232 NZ LYS A 20 2.676 -1.831 2.776 1.00 0.00 N ATOM 0 H LYS A 20 2.533 -2.427 -3.804 1.00 0.00 H new ATOM 0 HA LYS A 20 2.038 -4.015 -1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.727 -1.526 -1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.077 -1.207 -2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.186 -1.779 0.019 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.553 -2.787 0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.962 -0.625 0.452 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.444 0.246 0.367 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.910 0.142 2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.712 -1.113 2.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.617 -1.812 3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.419 -2.778 2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.648 -1.607 2.480 1.00 0.00 H new ATOM 246 N ALA A 21 -0.354 -4.598 -1.619 1.00 0.00 N ATOM 247 CA ALA A 21 -1.736 -5.035 -1.772 1.00 0.00 C ATOM 248 C ALA A 21 -2.653 -4.311 -0.792 1.00 0.00 C ATOM 249 O ALA A 21 -2.488 -4.419 0.423 1.00 0.00 O ATOM 250 CB ALA A 21 -1.838 -6.540 -1.580 1.00 0.00 C ATOM 0 H ALA A 21 0.161 -5.079 -0.881 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.060 -4.786 -2.783 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.876 -6.852 -1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.221 -7.044 -2.324 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.490 -6.804 -0.581 1.00 0.00 H new ATOM 256 N PHE A 22 -3.619 -3.572 -1.328 1.00 0.00 N ATOM 257 CA PHE A 22 -4.562 -2.829 -0.500 1.00 0.00 C ATOM 258 C PHE A 22 -5.954 -3.448 -0.570 1.00 0.00 C ATOM 259 O PHE A 22 -6.374 -3.945 -1.616 1.00 0.00 O ATOM 260 CB PHE A 22 -4.619 -1.365 -0.943 1.00 0.00 C ATOM 261 CG PHE A 22 -3.274 -0.698 -0.985 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.431 -0.877 -2.070 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.853 0.108 0.060 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.193 -0.264 -2.111 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.616 0.723 0.025 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.785 0.537 -1.062 1.00 0.00 C ATOM 0 H PHE A 22 -3.769 -3.472 -2.332 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.215 -2.876 0.532 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.074 -1.311 -1.932 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.268 -0.813 -0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.745 -1.502 -2.893 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.499 0.258 0.912 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.545 -0.411 -2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.300 1.348 0.847 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.182 1.017 -1.092 1.00 0.00 H new ATOM 276 N THR A 23 -6.667 -3.417 0.552 1.00 0.00 N ATOM 277 CA THR A 23 -8.011 -3.976 0.619 1.00 0.00 C ATOM 278 C THR A 23 -9.055 -2.953 0.185 1.00 0.00 C ATOM 279 O THR A 23 -10.246 -3.258 0.116 1.00 0.00 O ATOM 280 CB THR A 23 -8.347 -4.462 2.042 1.00 0.00 C ATOM 281 OG1 THR A 23 -7.153 -4.888 2.708 1.00 0.00 O ATOM 282 CG2 THR A 23 -9.346 -5.608 2.000 1.00 0.00 C ATOM 0 H THR A 23 -6.335 -3.010 1.427 1.00 0.00 H new ATOM 0 HA THR A 23 -8.034 -4.826 -0.063 1.00 0.00 H new ATOM 0 HB THR A 23 -8.793 -3.632 2.590 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.374 -5.194 3.612 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.568 -5.935 3.016 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.264 -5.273 1.518 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.923 -6.439 1.436 1.00 0.00 H new ATOM 290 N ARG A 24 -8.601 -1.739 -0.109 1.00 0.00 N ATOM 291 CA ARG A 24 -9.496 -0.671 -0.537 1.00 0.00 C ATOM 292 C ARG A 24 -9.002 -0.033 -1.831 1.00 0.00 C ATOM 293 O ARG A 24 -7.922 0.558 -1.872 1.00 0.00 O ATOM 294 CB ARG A 24 -9.614 0.393 0.556 1.00 0.00 C ATOM 295 CG ARG A 24 -10.250 -0.119 1.838 1.00 0.00 C ATOM 296 CD ARG A 24 -9.207 -0.682 2.791 1.00 0.00 C ATOM 297 NE ARG A 24 -9.803 -1.149 4.040 1.00 0.00 N ATOM 298 CZ ARG A 24 -10.164 -0.340 5.030 1.00 0.00 C ATOM 299 NH1 ARG A 24 -9.991 0.969 4.917 1.00 0.00 N ATOM 300 NH2 ARG A 24 -10.700 -0.841 6.136 1.00 0.00 N ATOM 0 H ARG A 24 -7.618 -1.471 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.479 -1.106 -0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.621 0.781 0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.203 1.228 0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.791 0.692 2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.981 -0.891 1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.683 -1.507 2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.463 0.085 3.008 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.950 -2.151 4.159 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.580 1.358 4.068 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.269 1.588 5.679 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.835 -1.848 6.226 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.977 -0.219 6.896 1.00 0.00 H new ATOM 314 N LYS A 25 -9.798 -0.157 -2.888 1.00 0.00 N ATOM 315 CA LYS A 25 -9.443 0.408 -4.184 1.00 0.00 C ATOM 316 C LYS A 25 -9.104 1.890 -4.058 1.00 0.00 C ATOM 317 O LYS A 25 -8.185 2.384 -4.712 1.00 0.00 O ATOM 318 CB LYS A 25 -10.592 0.220 -5.177 1.00 0.00 C ATOM 319 CG LYS A 25 -10.216 0.545 -6.612 1.00 0.00 C ATOM 320 CD LYS A 25 -11.410 1.056 -7.400 1.00 0.00 C ATOM 321 CE LYS A 25 -11.039 1.352 -8.845 1.00 0.00 C ATOM 322 NZ LYS A 25 -10.119 2.518 -8.954 1.00 0.00 N ATOM 0 H LYS A 25 -10.694 -0.644 -2.872 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.562 -0.118 -4.552 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.940 -0.812 -5.126 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.427 0.853 -4.877 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.425 1.295 -6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.815 -0.346 -7.095 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.209 0.315 -7.373 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.797 1.960 -6.930 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.566 0.474 -9.286 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.944 1.549 -9.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.984 2.761 -9.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.529 3.332 -8.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.201 2.276 -8.530 1.00 0.00 H new ATOM 336 N SER A 26 -9.850 2.593 -3.212 1.00 0.00 N ATOM 337 CA SER A 26 -9.629 4.019 -3.002 1.00 0.00 C ATOM 338 C SER A 26 -8.297 4.265 -2.300 1.00 0.00 C ATOM 339 O SER A 26 -7.511 5.119 -2.714 1.00 0.00 O ATOM 340 CB SER A 26 -10.771 4.617 -2.178 1.00 0.00 C ATOM 341 OG SER A 26 -10.759 6.033 -2.243 1.00 0.00 O ATOM 0 H SER A 26 -10.612 2.199 -2.661 1.00 0.00 H new ATOM 0 HA SER A 26 -9.601 4.505 -3.977 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.725 4.241 -2.546 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.681 4.297 -1.140 1.00 0.00 H new ATOM 0 HG SER A 26 -11.499 6.391 -1.710 1.00 0.00 H new ATOM 347 N THR A 27 -8.048 3.510 -1.234 1.00 0.00 N ATOM 348 CA THR A 27 -6.813 3.645 -0.473 1.00 0.00 C ATOM 349 C THR A 27 -5.593 3.523 -1.379 1.00 0.00 C ATOM 350 O THR A 27 -4.700 4.371 -1.352 1.00 0.00 O ATOM 351 CB THR A 27 -6.720 2.584 0.640 1.00 0.00 C ATOM 352 OG1 THR A 27 -7.794 2.756 1.571 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.389 2.681 1.370 1.00 0.00 C ATOM 0 H THR A 27 -8.686 2.798 -0.879 1.00 0.00 H new ATOM 0 HA THR A 27 -6.828 4.636 -0.020 1.00 0.00 H new ATOM 0 HB THR A 27 -6.793 1.599 0.180 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.748 2.057 2.257 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.346 1.922 2.151 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.574 2.521 0.664 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.291 3.670 1.819 1.00 0.00 H new ATOM 361 N LEU A 28 -5.561 2.464 -2.180 1.00 0.00 N ATOM 362 CA LEU A 28 -4.449 2.232 -3.096 1.00 0.00 C ATOM 363 C LEU A 28 -4.311 3.382 -4.088 1.00 0.00 C ATOM 364 O LEU A 28 -3.234 3.959 -4.239 1.00 0.00 O ATOM 365 CB LEU A 28 -4.649 0.915 -3.849 1.00 0.00 C ATOM 366 CG LEU A 28 -3.863 0.761 -5.151 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.368 0.841 -4.885 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.216 -0.553 -5.834 1.00 0.00 C ATOM 0 H LEU A 28 -6.291 1.753 -2.214 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.533 2.172 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.377 0.095 -3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.710 0.805 -4.073 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.136 1.579 -5.817 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.825 0.729 -5.823 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.129 1.807 -4.440 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.077 0.044 -4.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.647 -0.646 -6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.972 -1.384 -5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.282 -0.571 -6.060 1.00 0.00 H new ATOM 380 N SER A 29 -5.409 3.712 -4.760 1.00 0.00 N ATOM 381 CA SER A 29 -5.410 4.793 -5.739 1.00 0.00 C ATOM 382 C SER A 29 -4.733 6.038 -5.175 1.00 0.00 C ATOM 383 O SER A 29 -4.154 6.832 -5.915 1.00 0.00 O ATOM 384 CB SER A 29 -6.843 5.125 -6.162 1.00 0.00 C ATOM 385 OG SER A 29 -7.438 4.037 -6.846 1.00 0.00 O ATOM 0 H SER A 29 -6.309 3.247 -4.645 1.00 0.00 H new ATOM 0 HA SER A 29 -4.849 4.460 -6.612 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.437 5.374 -5.282 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.841 6.005 -6.805 1.00 0.00 H new ATOM 0 HG SER A 29 -7.733 3.364 -6.197 1.00 0.00 H new ATOM 391 N MET A 30 -4.810 6.200 -3.858 1.00 0.00 N ATOM 392 CA MET A 30 -4.203 7.348 -3.193 1.00 0.00 C ATOM 393 C MET A 30 -2.714 7.115 -2.957 1.00 0.00 C ATOM 394 O MET A 30 -1.921 8.057 -2.950 1.00 0.00 O ATOM 395 CB MET A 30 -4.905 7.622 -1.862 1.00 0.00 C ATOM 396 CG MET A 30 -6.313 8.172 -2.019 1.00 0.00 C ATOM 397 SD MET A 30 -6.936 8.931 -0.507 1.00 0.00 S ATOM 398 CE MET A 30 -8.389 7.931 -0.199 1.00 0.00 C ATOM 0 H MET A 30 -5.286 5.552 -3.231 1.00 0.00 H new ATOM 0 HA MET A 30 -4.318 8.216 -3.842 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.947 6.698 -1.286 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.309 8.330 -1.286 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.323 8.909 -2.822 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.982 7.366 -2.318 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.885 8.279 0.707 1.00 0.00 H new ATOM 0 HE2 MET A 30 -9.074 8.015 -1.043 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.094 6.889 -0.074 1.00 0.00 H new ATOM 408 N HIS A 31 -2.340 5.854 -2.765 1.00 0.00 N ATOM 409 CA HIS A 31 -0.945 5.498 -2.530 1.00 0.00 C ATOM 410 C HIS A 31 -0.142 5.560 -3.825 1.00 0.00 C ATOM 411 O HIS A 31 0.963 6.101 -3.856 1.00 0.00 O ATOM 412 CB HIS A 31 -0.850 4.097 -1.923 1.00 0.00 C ATOM 413 CG HIS A 31 0.461 3.420 -2.183 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.635 3.790 -1.561 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.779 2.390 -3.001 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.619 3.018 -1.987 1.00 0.00 C ATOM 417 NE2 HIS A 31 2.125 2.159 -2.861 1.00 0.00 N ATOM 0 H HIS A 31 -2.983 5.062 -2.767 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.525 6.219 -1.829 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.008 4.165 -0.847 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.654 3.480 -2.325 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.100 1.850 -3.644 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.651 3.079 -1.674 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.657 1.441 -3.352 1.00 0.00 H new ATOM 425 N GLN A 32 -0.705 5.001 -4.892 1.00 0.00 N ATOM 426 CA GLN A 32 -0.040 4.992 -6.190 1.00 0.00 C ATOM 427 C GLN A 32 0.343 6.406 -6.615 1.00 0.00 C ATOM 428 O GLN A 32 1.209 6.596 -7.469 1.00 0.00 O ATOM 429 CB GLN A 32 -0.946 4.357 -7.246 1.00 0.00 C ATOM 430 CG GLN A 32 -1.397 2.949 -6.893 1.00 0.00 C ATOM 431 CD GLN A 32 -2.006 2.218 -8.074 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.334 1.438 -8.750 1.00 0.00 O ATOM 433 NE2 GLN A 32 -3.285 2.467 -8.328 1.00 0.00 N ATOM 0 H GLN A 32 -1.619 4.549 -4.883 1.00 0.00 H new ATOM 0 HA GLN A 32 0.871 4.400 -6.100 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.825 4.987 -7.385 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.417 4.332 -8.199 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.545 2.381 -6.519 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.127 2.997 -6.085 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.804 3.121 -7.741 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.749 2.004 -9.110 1.00 0.00 H new ATOM 442 N LYS A 33 -0.308 7.396 -6.014 1.00 0.00 N ATOM 443 CA LYS A 33 -0.036 8.793 -6.328 1.00 0.00 C ATOM 444 C LYS A 33 1.372 9.185 -5.893 1.00 0.00 C ATOM 445 O LYS A 33 1.880 10.238 -6.278 1.00 0.00 O ATOM 446 CB LYS A 33 -1.063 9.700 -5.647 1.00 0.00 C ATOM 447 CG LYS A 33 -2.444 9.637 -6.277 1.00 0.00 C ATOM 448 CD LYS A 33 -3.217 10.926 -6.057 1.00 0.00 C ATOM 449 CE LYS A 33 -3.978 10.902 -4.740 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.412 12.265 -4.326 1.00 0.00 N ATOM 0 H LYS A 33 -1.029 7.256 -5.306 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.111 8.917 -7.408 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.140 9.422 -4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.705 10.729 -5.680 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.349 9.447 -7.346 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.000 8.801 -5.853 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.528 11.771 -6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.916 11.077 -6.880 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.851 10.256 -4.837 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.347 10.470 -3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.927 12.206 -3.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.577 12.875 -4.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.035 12.667 -5.055 1.00 0.00 H new ATOM 464 N ILE A 34 1.997 8.331 -5.089 1.00 0.00 N ATOM 465 CA ILE A 34 3.347 8.588 -4.604 1.00 0.00 C ATOM 466 C ILE A 34 4.392 8.112 -5.608 1.00 0.00 C ATOM 467 O ILE A 34 5.544 8.546 -5.575 1.00 0.00 O ATOM 468 CB ILE A 34 3.600 7.897 -3.251 1.00 0.00 C ATOM 469 CG1 ILE A 34 3.962 6.426 -3.464 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.376 8.023 -2.355 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.220 5.675 -2.177 1.00 0.00 C ATOM 0 H ILE A 34 1.590 7.456 -4.760 1.00 0.00 H new ATOM 0 HA ILE A 34 3.436 9.667 -4.474 1.00 0.00 H new ATOM 0 HB ILE A 34 4.439 8.390 -2.759 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.153 5.936 -4.005 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.849 6.366 -4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.570 7.530 -1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.160 9.077 -2.181 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.520 7.552 -2.839 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.471 4.639 -2.404 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.049 6.141 -1.644 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.326 5.703 -1.554 1.00 0.00 H new ATOM 483 N HIS A 35 3.982 7.217 -6.501 1.00 0.00 N ATOM 484 CA HIS A 35 4.881 6.683 -7.518 1.00 0.00 C ATOM 485 C HIS A 35 4.957 7.617 -8.721 1.00 0.00 C ATOM 486 O HIS A 35 6.005 7.748 -9.355 1.00 0.00 O ATOM 487 CB HIS A 35 4.417 5.296 -7.962 1.00 0.00 C ATOM 488 CG HIS A 35 4.647 4.230 -6.935 1.00 0.00 C ATOM 489 ND1 HIS A 35 5.901 3.881 -6.479 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.773 3.435 -6.274 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.789 2.917 -5.583 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.508 2.628 -5.440 1.00 0.00 N ATOM 0 H HIS A 35 3.033 6.846 -6.541 1.00 0.00 H new ATOM 0 HA HIS A 35 5.876 6.602 -7.081 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.354 5.336 -8.200 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.939 5.024 -8.879 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.698 3.435 -6.382 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.606 2.445 -5.057 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.126 1.920 -4.812 1.00 0.00 H new