USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 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 -20:sc= -1.9 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.231 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.96 X(o=-15,f=-15) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -8.82! C(o=-15!,f=-14!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -123:sc= 0.809 (180deg=-0.0174) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= 0.328 (180deg=-0.283!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -139:sc= -0.544 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.704 X(o=-0.7,f=-0.83) USER MOD Single : A 33 LYS NZ :NH3+ -124:sc= -0.0842 (180deg=-0.771) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.314 -5.224 -4.045 1.00 0.00 N ATOM 134 CA PHE A 13 -5.716 -4.439 -5.119 1.00 0.00 C ATOM 135 C PHE A 13 -4.229 -4.213 -4.865 1.00 0.00 C ATOM 136 O PHE A 13 -3.847 -3.534 -3.913 1.00 0.00 O ATOM 137 CB PHE A 13 -6.432 -3.093 -5.254 1.00 0.00 C ATOM 138 CG PHE A 13 -7.924 -3.216 -5.372 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.720 -3.268 -4.239 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.531 -3.280 -6.616 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.093 -3.382 -4.345 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.904 -3.394 -6.728 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.686 -3.444 -5.591 1.00 0.00 C ATOM 0 HA PHE A 13 -5.827 -4.997 -6.049 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.194 -2.476 -4.388 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.048 -2.573 -6.132 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.262 -3.219 -3.262 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.924 -3.240 -7.509 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.702 -3.423 -3.454 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.365 -3.444 -7.704 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.759 -3.531 -5.676 1.00 0.00 H new ATOM 153 N GLU A 14 -3.394 -4.790 -5.724 1.00 0.00 N ATOM 154 CA GLU A 14 -1.948 -4.653 -5.592 1.00 0.00 C ATOM 155 C GLU A 14 -1.436 -3.472 -6.411 1.00 0.00 C ATOM 156 O GLU A 14 -1.847 -3.270 -7.555 1.00 0.00 O ATOM 157 CB GLU A 14 -1.249 -5.939 -6.039 1.00 0.00 C ATOM 158 CG GLU A 14 0.266 -5.832 -6.060 1.00 0.00 C ATOM 159 CD GLU A 14 0.914 -6.898 -6.922 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.385 -8.028 -6.968 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.952 -6.601 -7.551 1.00 0.00 O ATOM 0 H GLU A 14 -3.694 -5.356 -6.518 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.721 -4.470 -4.542 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.538 -6.751 -5.372 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.600 -6.206 -7.036 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.552 -4.847 -6.430 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.646 -5.913 -5.042 1.00 0.00 H new ATOM 168 N CYS A 15 -0.538 -2.694 -5.818 1.00 0.00 N ATOM 169 CA CYS A 15 0.031 -1.532 -6.491 1.00 0.00 C ATOM 170 C CYS A 15 0.859 -1.954 -7.701 1.00 0.00 C ATOM 171 O CYS A 15 1.680 -2.868 -7.617 1.00 0.00 O ATOM 172 CB CYS A 15 0.899 -0.729 -5.520 1.00 0.00 C ATOM 173 SG CYS A 15 1.500 0.854 -6.194 1.00 0.00 S ATOM 0 H CYS A 15 -0.188 -2.847 -4.872 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.791 -0.906 -6.837 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.325 -0.532 -4.615 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.756 -1.336 -5.228 1.00 0.00 H new ATOM 0 HG CYS A 15 1.441 0.823 -7.492 1.00 0.00 H new ATOM 178 N THR A 16 0.638 -1.282 -8.826 1.00 0.00 N ATOM 179 CA THR A 16 1.362 -1.587 -10.053 1.00 0.00 C ATOM 180 C THR A 16 2.687 -0.835 -10.112 1.00 0.00 C ATOM 181 O THR A 16 3.214 -0.572 -11.192 1.00 0.00 O ATOM 182 CB THR A 16 0.529 -1.234 -11.300 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.846 -1.571 -11.082 1.00 0.00 O ATOM 184 CG2 THR A 16 1.049 -1.971 -12.525 1.00 0.00 C ATOM 0 H THR A 16 -0.037 -0.522 -8.913 1.00 0.00 H new ATOM 0 HA THR A 16 1.556 -2.660 -10.046 1.00 0.00 H new ATOM 0 HB THR A 16 0.616 -0.162 -11.477 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.369 -1.342 -11.878 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.445 -1.706 -13.393 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.087 -1.690 -12.705 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.988 -3.046 -12.356 1.00 0.00 H new ATOM 192 N GLU A 17 3.219 -0.492 -8.943 1.00 0.00 N ATOM 193 CA GLU A 17 4.483 0.231 -8.863 1.00 0.00 C ATOM 194 C GLU A 17 5.477 -0.508 -7.971 1.00 0.00 C ATOM 195 O GLU A 17 6.582 -0.844 -8.399 1.00 0.00 O ATOM 196 CB GLU A 17 4.254 1.646 -8.327 1.00 0.00 C ATOM 197 CG GLU A 17 3.315 2.477 -9.185 1.00 0.00 C ATOM 198 CD GLU A 17 4.004 3.072 -10.397 1.00 0.00 C ATOM 199 OE1 GLU A 17 5.187 3.457 -10.277 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.362 3.155 -11.465 1.00 0.00 O ATOM 0 H GLU A 17 2.795 -0.703 -8.040 1.00 0.00 H new ATOM 0 HA GLU A 17 4.900 0.294 -9.868 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.849 1.582 -7.317 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.214 2.157 -8.253 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.483 1.854 -9.514 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.893 3.280 -8.581 1.00 0.00 H new ATOM 207 N CYS A 18 5.076 -0.757 -6.729 1.00 0.00 N ATOM 208 CA CYS A 18 5.930 -1.455 -5.775 1.00 0.00 C ATOM 209 C CYS A 18 5.442 -2.883 -5.551 1.00 0.00 C ATOM 210 O CYS A 18 6.240 -3.812 -5.436 1.00 0.00 O ATOM 211 CB CYS A 18 5.965 -0.701 -4.444 1.00 0.00 C ATOM 212 SG CYS A 18 4.321 -0.398 -3.719 1.00 0.00 S ATOM 0 H CYS A 18 4.165 -0.486 -6.359 1.00 0.00 H new ATOM 0 HA CYS A 18 6.938 -1.495 -6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.565 -1.268 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.467 0.255 -4.593 1.00 0.00 H new ATOM 0 HG CYS A 18 3.517 0.048 -4.638 1.00 0.00 H new ATOM 217 N GLY A 19 4.124 -3.050 -5.491 1.00 0.00 N ATOM 218 CA GLY A 19 3.551 -4.366 -5.282 1.00 0.00 C ATOM 219 C GLY A 19 2.844 -4.485 -3.947 1.00 0.00 C ATOM 220 O GLY A 19 2.745 -5.575 -3.383 1.00 0.00 O ATOM 0 H GLY A 19 3.443 -2.296 -5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.845 -4.583 -6.084 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.340 -5.116 -5.340 1.00 0.00 H new ATOM 224 N LYS A 20 2.351 -3.361 -3.438 1.00 0.00 N ATOM 225 CA LYS A 20 1.649 -3.342 -2.160 1.00 0.00 C ATOM 226 C LYS A 20 0.187 -3.741 -2.337 1.00 0.00 C ATOM 227 O LYS A 20 -0.533 -3.154 -3.144 1.00 0.00 O ATOM 228 CB LYS A 20 1.736 -1.952 -1.527 1.00 0.00 C ATOM 229 CG LYS A 20 1.462 -1.945 -0.033 1.00 0.00 C ATOM 230 CD LYS A 20 2.000 -0.687 0.627 1.00 0.00 C ATOM 231 CE LYS A 20 1.647 -0.639 2.106 1.00 0.00 C ATOM 232 NZ LYS A 20 0.241 -0.202 2.327 1.00 0.00 N ATOM 0 H LYS A 20 2.425 -2.450 -3.892 1.00 0.00 H new ATOM 0 HA LYS A 20 2.128 -4.065 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.729 -1.541 -1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.024 -1.292 -2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.388 -2.018 0.141 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.919 -2.822 0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.083 -0.647 0.509 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.592 0.191 0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.794 -1.625 2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.324 0.044 2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.231 0.638 2.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.198 0.031 1.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.293 -0.969 2.782 1.00 0.00 H new ATOM 246 N ALA A 21 -0.245 -4.741 -1.576 1.00 0.00 N ATOM 247 CA ALA A 21 -1.622 -5.215 -1.646 1.00 0.00 C ATOM 248 C ALA A 21 -2.508 -4.478 -0.648 1.00 0.00 C ATOM 249 O ALA A 21 -2.257 -4.504 0.557 1.00 0.00 O ATOM 250 CB ALA A 21 -1.677 -6.715 -1.397 1.00 0.00 C ATOM 0 H ALA A 21 0.339 -5.239 -0.904 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.000 -5.010 -2.648 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.711 -7.055 -1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.084 -7.231 -2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.275 -6.935 -0.408 1.00 0.00 H new ATOM 256 N PHE A 22 -3.544 -3.820 -1.156 1.00 0.00 N ATOM 257 CA PHE A 22 -4.467 -3.074 -0.309 1.00 0.00 C ATOM 258 C PHE A 22 -5.823 -3.770 -0.237 1.00 0.00 C ATOM 259 O PHE A 22 -6.087 -4.720 -0.974 1.00 0.00 O ATOM 260 CB PHE A 22 -4.639 -1.649 -0.838 1.00 0.00 C ATOM 261 CG PHE A 22 -3.353 -0.878 -0.913 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.474 -1.072 -1.967 1.00 0.00 C ATOM 263 CD2 PHE A 22 -3.023 0.042 0.069 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.289 -0.364 -2.038 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.839 0.754 0.002 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.972 0.551 -1.053 1.00 0.00 C ATOM 0 H PHE A 22 -3.766 -3.788 -2.151 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.047 -3.033 0.696 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.087 -1.690 -1.831 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.337 -1.113 -0.195 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.718 -1.784 -2.741 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.698 0.205 0.896 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.611 -0.526 -2.863 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.593 1.468 0.774 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.048 1.107 -1.108 1.00 0.00 H new ATOM 276 N THR A 23 -6.681 -3.289 0.658 1.00 0.00 N ATOM 277 CA THR A 23 -8.010 -3.864 0.828 1.00 0.00 C ATOM 278 C THR A 23 -9.084 -2.944 0.262 1.00 0.00 C ATOM 279 O THR A 23 -10.278 -3.225 0.374 1.00 0.00 O ATOM 280 CB THR A 23 -8.316 -4.141 2.312 1.00 0.00 C ATOM 281 OG1 THR A 23 -7.230 -4.856 2.912 1.00 0.00 O ATOM 282 CG2 THR A 23 -9.600 -4.942 2.460 1.00 0.00 C ATOM 0 H THR A 23 -6.479 -2.503 1.276 1.00 0.00 H new ATOM 0 HA THR A 23 -8.019 -4.807 0.281 1.00 0.00 H new ATOM 0 HB THR A 23 -8.443 -3.184 2.818 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.432 -5.026 3.856 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.795 -5.125 3.517 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.430 -4.382 2.030 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.497 -5.894 1.940 1.00 0.00 H new ATOM 290 N ARG A 24 -8.654 -1.843 -0.346 1.00 0.00 N ATOM 291 CA ARG A 24 -9.581 -0.880 -0.929 1.00 0.00 C ATOM 292 C ARG A 24 -8.967 -0.209 -2.154 1.00 0.00 C ATOM 293 O ARG A 24 -7.981 0.521 -2.047 1.00 0.00 O ATOM 294 CB ARG A 24 -9.968 0.178 0.106 1.00 0.00 C ATOM 295 CG ARG A 24 -10.641 -0.396 1.342 1.00 0.00 C ATOM 296 CD ARG A 24 -10.631 0.596 2.494 1.00 0.00 C ATOM 297 NE ARG A 24 -9.429 0.469 3.314 1.00 0.00 N ATOM 298 CZ ARG A 24 -9.304 -0.407 4.305 1.00 0.00 C ATOM 299 NH1 ARG A 24 -10.303 -1.229 4.596 1.00 0.00 N ATOM 300 NH2 ARG A 24 -8.179 -0.462 5.006 1.00 0.00 N ATOM 0 H ARG A 24 -7.670 -1.596 -0.448 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.477 -1.417 -1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.073 0.722 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.638 0.901 -0.359 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.669 -0.668 1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.131 -1.311 1.644 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.696 1.610 2.100 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.512 0.439 3.116 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.642 1.087 3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.169 -1.189 4.059 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.205 -1.901 5.357 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.409 0.169 4.784 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.084 -1.135 5.767 1.00 0.00 H new ATOM 314 N LYS A 25 -9.557 -0.460 -3.318 1.00 0.00 N ATOM 315 CA LYS A 25 -9.070 0.120 -4.564 1.00 0.00 C ATOM 316 C LYS A 25 -8.839 1.620 -4.412 1.00 0.00 C ATOM 317 O LYS A 25 -7.856 2.160 -4.919 1.00 0.00 O ATOM 318 CB LYS A 25 -10.067 -0.142 -5.695 1.00 0.00 C ATOM 319 CG LYS A 25 -9.737 0.598 -6.980 1.00 0.00 C ATOM 320 CD LYS A 25 -8.859 -0.239 -7.896 1.00 0.00 C ATOM 321 CE LYS A 25 -9.693 -1.062 -8.866 1.00 0.00 C ATOM 322 NZ LYS A 25 -8.877 -2.099 -9.557 1.00 0.00 N ATOM 0 H LYS A 25 -10.374 -1.062 -3.424 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.119 -0.353 -4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.099 -1.212 -5.900 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.064 0.149 -5.364 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.660 0.859 -7.498 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.229 1.533 -6.742 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.187 0.413 -8.454 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.235 -0.902 -7.297 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.509 -1.542 -8.326 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.145 -0.402 -9.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.293 -2.304 -10.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.905 -1.750 -9.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.863 -2.968 -8.985 1.00 0.00 H new ATOM 336 N SER A 26 -9.751 2.286 -3.711 1.00 0.00 N ATOM 337 CA SER A 26 -9.647 3.725 -3.494 1.00 0.00 C ATOM 338 C SER A 26 -8.368 4.070 -2.738 1.00 0.00 C ATOM 339 O SER A 26 -7.608 4.948 -3.146 1.00 0.00 O ATOM 340 CB SER A 26 -10.864 4.235 -2.720 1.00 0.00 C ATOM 341 OG SER A 26 -12.003 4.319 -3.559 1.00 0.00 O ATOM 0 H SER A 26 -10.570 1.853 -3.284 1.00 0.00 H new ATOM 0 HA SER A 26 -9.615 4.213 -4.468 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.073 3.568 -1.884 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.646 5.216 -2.298 1.00 0.00 H new ATOM 0 HG SER A 26 -12.768 4.646 -3.041 1.00 0.00 H new ATOM 347 N THR A 27 -8.136 3.371 -1.631 1.00 0.00 N ATOM 348 CA THR A 27 -6.950 3.602 -0.815 1.00 0.00 C ATOM 349 C THR A 27 -5.681 3.520 -1.655 1.00 0.00 C ATOM 350 O THR A 27 -4.849 4.429 -1.631 1.00 0.00 O ATOM 351 CB THR A 27 -6.856 2.586 0.339 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.032 2.657 1.152 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.625 2.851 1.193 1.00 0.00 C ATOM 0 H THR A 27 -8.754 2.640 -1.279 1.00 0.00 H new ATOM 0 HA THR A 27 -7.042 4.605 -0.399 1.00 0.00 H new ATOM 0 HB THR A 27 -6.773 1.588 -0.091 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.781 2.589 2.097 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.579 2.122 2.002 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.730 2.767 0.577 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.683 3.855 1.613 1.00 0.00 H new ATOM 361 N LEU A 28 -5.537 2.428 -2.397 1.00 0.00 N ATOM 362 CA LEU A 28 -4.368 2.228 -3.246 1.00 0.00 C ATOM 363 C LEU A 28 -4.216 3.373 -4.242 1.00 0.00 C ATOM 364 O LEU A 28 -3.146 3.971 -4.357 1.00 0.00 O ATOM 365 CB LEU A 28 -4.477 0.898 -3.993 1.00 0.00 C ATOM 366 CG LEU A 28 -3.653 0.779 -5.276 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.166 0.824 -4.961 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.004 -0.502 -6.018 1.00 0.00 C ATOM 0 H LEU A 28 -6.215 1.667 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.485 2.207 -2.607 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.176 0.098 -3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.525 0.728 -4.241 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.893 1.625 -5.919 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.595 0.738 -5.886 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.926 1.769 -4.473 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.909 -0.002 -4.298 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.408 -0.570 -6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.793 -1.361 -5.381 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.063 -0.494 -6.277 1.00 0.00 H new ATOM 380 N SER A 29 -5.294 3.674 -4.958 1.00 0.00 N ATOM 381 CA SER A 29 -5.280 4.747 -5.946 1.00 0.00 C ATOM 382 C SER A 29 -4.575 5.983 -5.396 1.00 0.00 C ATOM 383 O SER A 29 -3.885 6.694 -6.126 1.00 0.00 O ATOM 384 CB SER A 29 -6.709 5.104 -6.363 1.00 0.00 C ATOM 385 OG SER A 29 -6.713 5.925 -7.517 1.00 0.00 O ATOM 0 H SER A 29 -6.188 3.190 -4.873 1.00 0.00 H new ATOM 0 HA SER A 29 -4.731 4.396 -6.820 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.272 4.192 -6.560 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.212 5.619 -5.545 1.00 0.00 H new ATOM 0 HG SER A 29 -7.637 6.138 -7.764 1.00 0.00 H new ATOM 391 N MET A 30 -4.755 6.233 -4.103 1.00 0.00 N ATOM 392 CA MET A 30 -4.136 7.382 -3.454 1.00 0.00 C ATOM 393 C MET A 30 -2.664 7.112 -3.158 1.00 0.00 C ATOM 394 O MET A 30 -1.836 8.022 -3.193 1.00 0.00 O ATOM 395 CB MET A 30 -4.874 7.722 -2.158 1.00 0.00 C ATOM 396 CG MET A 30 -6.342 8.057 -2.365 1.00 0.00 C ATOM 397 SD MET A 30 -7.032 9.024 -1.008 1.00 0.00 S ATOM 398 CE MET A 30 -8.722 8.432 -0.995 1.00 0.00 C ATOM 0 H MET A 30 -5.324 5.655 -3.485 1.00 0.00 H new ATOM 0 HA MET A 30 -4.202 8.231 -4.135 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.795 6.878 -1.473 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.381 8.568 -1.680 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.456 8.612 -3.296 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.910 7.133 -2.473 1.00 0.00 H new ATOM 0 HE1 MET A 30 -9.279 8.938 -0.206 1.00 0.00 H new ATOM 0 HE2 MET A 30 -9.188 8.639 -1.959 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.730 7.357 -0.812 1.00 0.00 H new ATOM 408 N HIS A 31 -2.345 5.855 -2.867 1.00 0.00 N ATOM 409 CA HIS A 31 -0.972 5.465 -2.565 1.00 0.00 C ATOM 410 C HIS A 31 -0.097 5.547 -3.813 1.00 0.00 C ATOM 411 O HIS A 31 1.029 6.039 -3.760 1.00 0.00 O ATOM 412 CB HIS A 31 -0.936 4.046 -1.995 1.00 0.00 C ATOM 413 CG HIS A 31 0.346 3.322 -2.271 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.473 3.462 -1.489 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.676 2.447 -3.250 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.441 2.705 -1.975 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.982 2.078 -3.043 1.00 0.00 N ATOM 0 H HIS A 31 -3.018 5.089 -2.834 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.579 6.158 -1.821 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.093 4.092 -0.917 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.764 3.474 -2.414 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.032 2.103 -4.046 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.437 2.614 -1.568 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.512 1.425 -3.620 1.00 0.00 H new ATOM 425 N GLN A 32 -0.624 5.060 -4.932 1.00 0.00 N ATOM 426 CA GLN A 32 0.110 5.078 -6.192 1.00 0.00 C ATOM 427 C GLN A 32 0.639 6.476 -6.494 1.00 0.00 C ATOM 428 O GLN A 32 1.658 6.634 -7.167 1.00 0.00 O ATOM 429 CB GLN A 32 -0.786 4.600 -7.335 1.00 0.00 C ATOM 430 CG GLN A 32 -1.179 3.135 -7.229 1.00 0.00 C ATOM 431 CD GLN A 32 -1.960 2.651 -8.435 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.311 3.435 -9.317 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.235 1.353 -8.480 1.00 0.00 N ATOM 0 H GLN A 32 -1.555 4.649 -4.992 1.00 0.00 H new ATOM 0 HA GLN A 32 0.959 4.401 -6.099 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.690 5.209 -7.356 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.270 4.762 -8.282 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.280 2.529 -7.116 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.778 2.988 -6.330 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.924 0.739 -7.727 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.757 0.969 -9.268 1.00 0.00 H new ATOM 442 N LYS A 33 -0.061 7.488 -5.994 1.00 0.00 N ATOM 443 CA LYS A 33 0.337 8.874 -6.210 1.00 0.00 C ATOM 444 C LYS A 33 1.748 9.123 -5.687 1.00 0.00 C ATOM 445 O LYS A 33 2.350 10.160 -5.967 1.00 0.00 O ATOM 446 CB LYS A 33 -0.648 9.822 -5.521 1.00 0.00 C ATOM 447 CG LYS A 33 -2.002 9.894 -6.205 1.00 0.00 C ATOM 448 CD LYS A 33 -2.784 11.122 -5.767 1.00 0.00 C ATOM 449 CE LYS A 33 -3.174 11.040 -4.300 1.00 0.00 C ATOM 450 NZ LYS A 33 -2.140 11.646 -3.416 1.00 0.00 N ATOM 0 H LYS A 33 -0.907 7.375 -5.436 1.00 0.00 H new ATOM 0 HA LYS A 33 0.327 9.066 -7.283 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.788 9.500 -4.489 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.214 10.821 -5.487 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.864 9.916 -7.286 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.575 8.996 -5.975 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.184 12.016 -5.936 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.681 11.220 -6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.125 11.550 -4.148 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.323 9.997 -4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.831 10.946 -2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.325 11.944 -3.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.541 12.473 -2.929 1.00 0.00 H new ATOM 464 N ILE A 34 2.270 8.165 -4.928 1.00 0.00 N ATOM 465 CA ILE A 34 3.611 8.280 -4.369 1.00 0.00 C ATOM 466 C ILE A 34 4.671 7.933 -5.408 1.00 0.00 C ATOM 467 O ILE A 34 5.820 8.366 -5.308 1.00 0.00 O ATOM 468 CB ILE A 34 3.790 7.365 -3.143 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.023 5.919 -3.589 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.575 7.455 -2.232 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.326 4.976 -2.445 1.00 0.00 C ATOM 0 H ILE A 34 1.785 7.301 -4.686 1.00 0.00 H new ATOM 0 HA ILE A 34 3.736 9.317 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 34 4.664 7.699 -2.583 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.139 5.563 -4.118 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.850 5.895 -4.298 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.717 6.803 -1.370 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.450 8.483 -1.892 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.686 7.144 -2.780 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.480 3.970 -2.834 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.227 5.307 -1.929 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.489 4.971 -1.746 1.00 0.00 H new ATOM 483 N HIS A 35 4.278 7.150 -6.408 1.00 0.00 N ATOM 484 CA HIS A 35 5.195 6.746 -7.468 1.00 0.00 C ATOM 485 C HIS A 35 5.198 7.768 -8.602 1.00 0.00 C ATOM 486 O HIS A 35 6.234 8.029 -9.214 1.00 0.00 O ATOM 487 CB HIS A 35 4.808 5.369 -8.009 1.00 0.00 C ATOM 488 CG HIS A 35 4.901 4.277 -6.988 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.093 3.693 -6.618 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.940 3.665 -6.257 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.863 2.767 -5.704 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.564 2.730 -5.467 1.00 0.00 N ATOM 0 H HIS A 35 3.331 6.783 -6.506 1.00 0.00 H new ATOM 0 HA HIS A 35 6.199 6.694 -7.046 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.788 5.411 -8.392 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.455 5.124 -8.851 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.881 3.873 -6.289 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.610 2.146 -5.231 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.100 2.108 -4.805 1.00 0.00 H new