USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 -138:sc= 0.364 USER MOD Set 1.2: A 18 CYS SG : rot -119:sc= -0.769 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.468 K(o=-6.2,f=-7.6) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0159 K(o=-6.2,f=-4.5) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -5.36! K(o=-6.2!,f=-4.5) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.16 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.163 USER MOD Single : A 27 ASN : amide:sc= -0.744 K(o=-0.74,f=-1.5) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.039) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -33:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.836 -1.288 -6.388 1.00 0.00 N ATOM 125 CA PRO A 12 -10.148 -0.128 -7.228 1.00 0.00 C ATOM 126 C PRO A 12 -8.983 0.853 -7.317 1.00 0.00 C ATOM 127 O PRO A 12 -9.053 1.852 -8.034 1.00 0.00 O ATOM 128 CB PRO A 12 -11.337 0.519 -6.514 1.00 0.00 C ATOM 129 CG PRO A 12 -11.200 0.096 -5.092 1.00 0.00 C ATOM 130 CD PRO A 12 -10.594 -1.280 -5.125 1.00 0.00 C ATOM 0 HA PRO A 12 -10.357 -0.416 -8.258 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.313 1.605 -6.608 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.284 0.183 -6.938 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.566 0.788 -4.538 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.169 0.084 -4.594 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.946 -1.455 -4.266 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.359 -2.057 -5.110 1.00 0.00 H new ATOM 138 N TYR A 13 -7.913 0.561 -6.587 1.00 0.00 N ATOM 139 CA TYR A 13 -6.733 1.418 -6.582 1.00 0.00 C ATOM 140 C TYR A 13 -5.496 0.639 -6.147 1.00 0.00 C ATOM 141 O TYR A 13 -5.431 0.131 -5.027 1.00 0.00 O ATOM 142 CB TYR A 13 -6.950 2.614 -5.654 1.00 0.00 C ATOM 143 CG TYR A 13 -8.220 3.382 -5.942 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.278 4.302 -6.982 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.362 3.188 -5.175 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.436 5.006 -7.249 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.525 3.887 -5.436 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.557 4.795 -6.473 1.00 0.00 C ATOM 149 OH TYR A 13 -11.713 5.494 -6.736 1.00 0.00 O ATOM 0 H TYR A 13 -7.838 -0.263 -5.991 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.573 1.780 -7.598 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.974 2.263 -4.622 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.099 3.290 -5.741 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.403 4.469 -7.592 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.340 2.479 -4.361 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.464 5.718 -8.061 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.404 3.723 -4.831 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.409 5.227 -6.099 1.00 0.00 H new ATOM 159 N ILE A 14 -4.516 0.552 -7.040 1.00 0.00 N ATOM 160 CA ILE A 14 -3.279 -0.163 -6.748 1.00 0.00 C ATOM 161 C ILE A 14 -2.061 0.654 -7.165 1.00 0.00 C ATOM 162 O ILE A 14 -1.767 0.788 -8.354 1.00 0.00 O ATOM 163 CB ILE A 14 -3.236 -1.528 -7.460 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.377 -2.420 -6.967 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.892 -2.203 -7.231 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.249 -2.818 -5.513 1.00 0.00 C ATOM 0 H ILE A 14 -4.554 0.967 -7.971 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.254 -0.324 -5.670 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.362 -1.367 -8.531 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.323 -1.898 -7.110 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.414 -3.321 -7.580 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.877 -3.167 -7.740 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.096 -1.572 -7.626 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.739 -2.355 -6.163 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.092 -3.449 -5.233 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.319 -3.368 -5.367 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.243 -1.924 -4.890 1.00 0.00 H new ATOM 178 N CYS A 15 -1.354 1.197 -6.180 1.00 0.00 N ATOM 179 CA CYS A 15 -0.166 2.000 -6.443 1.00 0.00 C ATOM 180 C CYS A 15 0.679 1.375 -7.550 1.00 0.00 C ATOM 181 O CYS A 15 1.132 0.237 -7.431 1.00 0.00 O ATOM 182 CB CYS A 15 0.669 2.146 -5.170 1.00 0.00 C ATOM 183 SG CYS A 15 2.382 2.693 -5.462 1.00 0.00 S ATOM 0 H CYS A 15 -1.583 1.095 -5.191 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.491 2.987 -6.771 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.179 2.859 -4.507 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.689 1.189 -4.649 1.00 0.00 H new ATOM 0 HG CYS A 15 3.189 2.022 -4.694 1.00 0.00 H new ATOM 188 N ALA A 16 0.886 2.128 -8.625 1.00 0.00 N ATOM 189 CA ALA A 16 1.678 1.649 -9.752 1.00 0.00 C ATOM 190 C ALA A 16 3.132 2.094 -9.629 1.00 0.00 C ATOM 191 O ALA A 16 3.760 2.471 -10.618 1.00 0.00 O ATOM 192 CB ALA A 16 1.082 2.141 -11.062 1.00 0.00 C ATOM 0 H ALA A 16 0.517 3.072 -8.740 1.00 0.00 H new ATOM 0 HA ALA A 16 1.657 0.559 -9.743 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.683 1.776 -11.895 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.062 1.769 -11.160 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.073 3.231 -11.071 1.00 0.00 H new ATOM 198 N GLU A 17 3.659 2.047 -8.410 1.00 0.00 N ATOM 199 CA GLU A 17 5.039 2.446 -8.160 1.00 0.00 C ATOM 200 C GLU A 17 5.753 1.420 -7.285 1.00 0.00 C ATOM 201 O GLU A 17 6.953 1.187 -7.434 1.00 0.00 O ATOM 202 CB GLU A 17 5.082 3.821 -7.489 1.00 0.00 C ATOM 203 CG GLU A 17 5.030 4.979 -8.472 1.00 0.00 C ATOM 204 CD GLU A 17 6.378 5.270 -9.102 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.405 4.850 -8.529 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.406 5.918 -10.170 1.00 0.00 O ATOM 0 H GLU A 17 3.152 1.737 -7.581 1.00 0.00 H new ATOM 0 HA GLU A 17 5.553 2.500 -9.120 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.244 3.905 -6.797 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.994 3.899 -6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.308 4.753 -9.256 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.673 5.871 -7.958 1.00 0.00 H new ATOM 213 N CYS A 18 5.006 0.808 -6.372 1.00 0.00 N ATOM 214 CA CYS A 18 5.565 -0.193 -5.472 1.00 0.00 C ATOM 215 C CYS A 18 4.688 -1.441 -5.433 1.00 0.00 C ATOM 216 O CYS A 18 5.189 -2.565 -5.426 1.00 0.00 O ATOM 217 CB CYS A 18 5.713 0.383 -4.062 1.00 0.00 C ATOM 218 SG CYS A 18 4.135 0.594 -3.176 1.00 0.00 S ATOM 0 H CYS A 18 4.011 0.988 -6.236 1.00 0.00 H new ATOM 0 HA CYS A 18 6.549 -0.473 -5.848 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.360 -0.273 -3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.213 1.349 -4.126 1.00 0.00 H new ATOM 0 HG CYS A 18 3.959 1.851 -2.896 1.00 0.00 H new ATOM 223 N GLY A 19 3.375 -1.234 -5.410 1.00 0.00 N ATOM 224 CA GLY A 19 2.449 -2.351 -5.373 1.00 0.00 C ATOM 225 C GLY A 19 1.527 -2.300 -4.171 1.00 0.00 C ATOM 226 O GLY A 19 1.037 -3.331 -3.710 1.00 0.00 O ATOM 0 H GLY A 19 2.936 -0.313 -5.416 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.852 -2.354 -6.285 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.011 -3.285 -5.356 1.00 0.00 H new ATOM 230 N LYS A 20 1.289 -1.096 -3.660 1.00 0.00 N ATOM 231 CA LYS A 20 0.420 -0.913 -2.504 1.00 0.00 C ATOM 232 C LYS A 20 -1.040 -0.805 -2.932 1.00 0.00 C ATOM 233 O LYS A 20 -1.338 -0.405 -4.057 1.00 0.00 O ATOM 234 CB LYS A 20 0.829 0.339 -1.726 1.00 0.00 C ATOM 235 CG LYS A 20 0.536 0.254 -0.238 1.00 0.00 C ATOM 236 CD LYS A 20 1.706 -0.339 0.529 1.00 0.00 C ATOM 237 CE LYS A 20 1.599 -1.853 0.626 1.00 0.00 C ATOM 238 NZ LYS A 20 2.603 -2.421 1.568 1.00 0.00 N ATOM 0 H LYS A 20 1.686 -0.232 -4.029 1.00 0.00 H new ATOM 0 HA LYS A 20 0.527 -1.785 -1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.896 0.513 -1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.308 1.201 -2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.314 1.249 0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.353 -0.356 -0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.640 -0.070 0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.740 0.089 1.531 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.597 -2.126 0.956 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.740 -2.291 -0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.497 -3.455 1.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.561 -2.183 1.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.453 -2.023 2.517 1.00 0.00 H new ATOM 252 N ALA A 21 -1.945 -1.161 -2.027 1.00 0.00 N ATOM 253 CA ALA A 21 -3.374 -1.100 -2.310 1.00 0.00 C ATOM 254 C ALA A 21 -4.069 -0.084 -1.411 1.00 0.00 C ATOM 255 O ALA A 21 -3.731 0.052 -0.235 1.00 0.00 O ATOM 256 CB ALA A 21 -4.005 -2.475 -2.143 1.00 0.00 C ATOM 0 H ALA A 21 -1.714 -1.495 -1.091 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.501 -0.778 -3.344 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.072 -2.414 -2.357 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.536 -3.177 -2.832 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.860 -2.820 -1.119 1.00 0.00 H new ATOM 262 N PHE A 22 -5.041 0.628 -1.971 1.00 0.00 N ATOM 263 CA PHE A 22 -5.783 1.634 -1.220 1.00 0.00 C ATOM 264 C PHE A 22 -7.253 1.641 -1.626 1.00 0.00 C ATOM 265 O PHE A 22 -7.617 1.155 -2.697 1.00 0.00 O ATOM 266 CB PHE A 22 -5.173 3.020 -1.443 1.00 0.00 C ATOM 267 CG PHE A 22 -3.877 3.229 -0.714 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.683 2.782 -1.255 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.852 3.873 0.513 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.488 2.972 -0.586 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.661 4.067 1.186 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.477 3.617 0.635 1.00 0.00 C ATOM 0 H PHE A 22 -5.333 0.527 -2.943 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.718 1.382 -0.161 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.008 3.168 -2.510 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.887 3.778 -1.122 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.685 2.279 -2.211 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.775 4.227 0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.564 2.616 -1.018 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.656 4.570 2.142 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.544 3.769 1.158 1.00 0.00 H new ATOM 282 N THR A 23 -8.097 2.197 -0.761 1.00 0.00 N ATOM 283 CA THR A 23 -9.528 2.266 -1.028 1.00 0.00 C ATOM 284 C THR A 23 -9.888 3.548 -1.771 1.00 0.00 C ATOM 285 O THR A 23 -10.548 3.509 -2.809 1.00 0.00 O ATOM 286 CB THR A 23 -10.346 2.196 0.276 1.00 0.00 C ATOM 287 OG1 THR A 23 -10.058 0.977 0.970 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.837 2.279 -0.016 1.00 0.00 C ATOM 0 H THR A 23 -7.814 2.606 0.130 1.00 0.00 H new ATOM 0 HA THR A 23 -9.775 1.406 -1.651 1.00 0.00 H new ATOM 0 HB THR A 23 -10.066 3.044 0.901 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.580 0.941 1.798 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.394 2.228 0.919 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.057 3.221 -0.518 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.129 1.448 -0.658 1.00 0.00 H new ATOM 296 N ILE A 24 -9.448 4.681 -1.234 1.00 0.00 N ATOM 297 CA ILE A 24 -9.722 5.974 -1.848 1.00 0.00 C ATOM 298 C ILE A 24 -8.605 6.376 -2.805 1.00 0.00 C ATOM 299 O ILE A 24 -7.451 5.984 -2.627 1.00 0.00 O ATOM 300 CB ILE A 24 -9.896 7.076 -0.787 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.614 6.520 0.444 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.663 8.254 -1.368 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.642 7.481 1.612 1.00 0.00 C ATOM 0 H ILE A 24 -8.900 4.730 -0.375 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.653 5.868 -2.405 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.910 7.425 -0.482 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.637 6.261 0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.124 5.597 0.755 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.778 9.025 -0.606 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -10.115 8.662 -2.217 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.647 7.920 -1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.166 7.021 2.449 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.621 7.721 1.911 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.158 8.395 1.319 1.00 0.00 H new ATOM 315 N ARG A 25 -8.955 7.161 -3.818 1.00 0.00 N ATOM 316 CA ARG A 25 -7.981 7.618 -4.803 1.00 0.00 C ATOM 317 C ARG A 25 -6.947 8.537 -4.159 1.00 0.00 C ATOM 318 O ARG A 25 -5.746 8.388 -4.381 1.00 0.00 O ATOM 319 CB ARG A 25 -8.686 8.347 -5.948 1.00 0.00 C ATOM 320 CG ARG A 25 -7.764 8.700 -7.104 1.00 0.00 C ATOM 321 CD ARG A 25 -8.535 9.305 -8.266 1.00 0.00 C ATOM 322 NE ARG A 25 -9.559 8.397 -8.777 1.00 0.00 N ATOM 323 CZ ARG A 25 -10.778 8.299 -8.259 1.00 0.00 C ATOM 324 NH1 ARG A 25 -11.125 9.050 -7.223 1.00 0.00 N ATOM 325 NH2 ARG A 25 -11.654 7.449 -8.779 1.00 0.00 N ATOM 0 H ARG A 25 -9.906 7.494 -3.979 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.466 6.744 -5.201 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.498 7.722 -6.320 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.138 9.261 -5.562 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.005 9.404 -6.764 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.241 7.805 -7.440 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.003 10.235 -7.945 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.842 9.558 -9.068 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.325 7.806 -9.575 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.455 9.706 -6.821 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.062 8.972 -6.828 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.391 6.870 -9.577 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.590 7.374 -8.381 1.00 0.00 H new ATOM 339 N SER A 26 -7.424 9.488 -3.362 1.00 0.00 N ATOM 340 CA SER A 26 -6.541 10.435 -2.690 1.00 0.00 C ATOM 341 C SER A 26 -5.591 9.712 -1.741 1.00 0.00 C ATOM 342 O SER A 26 -4.375 9.885 -1.812 1.00 0.00 O ATOM 343 CB SER A 26 -7.362 11.470 -1.918 1.00 0.00 C ATOM 344 OG SER A 26 -8.176 10.847 -0.938 1.00 0.00 O ATOM 0 H SER A 26 -8.416 9.623 -3.166 1.00 0.00 H new ATOM 0 HA SER A 26 -5.949 10.945 -3.450 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.693 12.185 -1.439 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.988 12.033 -2.611 1.00 0.00 H new ATOM 0 HG SER A 26 -8.689 11.529 -0.457 1.00 0.00 H new ATOM 350 N ASN A 27 -6.156 8.901 -0.852 1.00 0.00 N ATOM 351 CA ASN A 27 -5.359 8.151 0.113 1.00 0.00 C ATOM 352 C ASN A 27 -4.142 7.522 -0.559 1.00 0.00 C ATOM 353 O ASN A 27 -3.079 7.396 0.051 1.00 0.00 O ATOM 354 CB ASN A 27 -6.210 7.065 0.773 1.00 0.00 C ATOM 355 CG ASN A 27 -7.007 7.591 1.951 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.213 8.797 2.086 1.00 0.00 O ATOM 357 ND2 ASN A 27 -7.459 6.685 2.811 1.00 0.00 N ATOM 0 H ASN A 27 -7.162 8.746 -0.780 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.011 8.845 0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.893 6.644 0.035 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.563 6.254 1.108 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.001 6.979 3.623 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.264 5.695 2.659 1.00 0.00 H new ATOM 364 N LEU A 28 -4.305 7.128 -1.817 1.00 0.00 N ATOM 365 CA LEU A 28 -3.220 6.512 -2.572 1.00 0.00 C ATOM 366 C LEU A 28 -2.194 7.557 -3.002 1.00 0.00 C ATOM 367 O LEU A 28 -0.989 7.359 -2.844 1.00 0.00 O ATOM 368 CB LEU A 28 -3.774 5.789 -3.801 1.00 0.00 C ATOM 369 CG LEU A 28 -2.748 5.381 -4.859 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.903 4.217 -4.362 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.442 5.019 -6.164 1.00 0.00 C ATOM 0 H LEU A 28 -5.178 7.224 -2.336 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.725 5.788 -1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.296 4.893 -3.466 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.516 6.433 -4.273 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.089 6.229 -5.044 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.179 3.940 -5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.377 4.511 -3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.548 3.365 -4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.696 4.731 -6.905 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.125 4.187 -5.994 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.003 5.880 -6.529 1.00 0.00 H new ATOM 383 N ILE A 29 -2.681 8.668 -3.545 1.00 0.00 N ATOM 384 CA ILE A 29 -1.807 9.744 -3.994 1.00 0.00 C ATOM 385 C ILE A 29 -0.869 10.192 -2.879 1.00 0.00 C ATOM 386 O ILE A 29 0.313 10.449 -3.112 1.00 0.00 O ATOM 387 CB ILE A 29 -2.617 10.958 -4.487 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.538 10.551 -5.638 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.682 12.078 -4.920 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.512 11.635 -6.045 1.00 0.00 C ATOM 0 H ILE A 29 -3.676 8.846 -3.684 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.219 9.348 -4.822 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.233 11.323 -3.665 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.930 10.278 -6.500 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.097 9.661 -5.348 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.269 12.929 -5.266 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.064 12.383 -4.076 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.042 11.726 -5.729 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.133 11.277 -6.866 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.146 11.892 -5.196 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.960 12.518 -6.366 1.00 0.00 H new ATOM 402 N LYS A 30 -1.402 10.283 -1.665 1.00 0.00 N ATOM 403 CA LYS A 30 -0.612 10.696 -0.511 1.00 0.00 C ATOM 404 C LYS A 30 0.514 9.705 -0.239 1.00 0.00 C ATOM 405 O LYS A 30 1.506 10.039 0.410 1.00 0.00 O ATOM 406 CB LYS A 30 -1.505 10.822 0.725 1.00 0.00 C ATOM 407 CG LYS A 30 -0.741 11.148 1.997 1.00 0.00 C ATOM 408 CD LYS A 30 -1.609 11.903 2.990 1.00 0.00 C ATOM 409 CE LYS A 30 -0.898 12.089 4.322 1.00 0.00 C ATOM 410 NZ LYS A 30 0.306 12.955 4.193 1.00 0.00 N ATOM 0 H LYS A 30 -2.378 10.076 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.170 11.667 -0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.248 11.600 0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.049 9.888 0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.382 10.226 2.454 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.137 11.745 1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.873 12.877 2.578 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.541 11.360 3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.587 12.530 5.043 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.605 11.116 4.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.723 13.112 5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.004 12.490 3.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.033 13.869 3.778 1.00 0.00 H new ATOM 424 N HIS A 31 0.356 8.484 -0.740 1.00 0.00 N ATOM 425 CA HIS A 31 1.361 7.444 -0.552 1.00 0.00 C ATOM 426 C HIS A 31 2.390 7.473 -1.679 1.00 0.00 C ATOM 427 O HIS A 31 3.586 7.623 -1.434 1.00 0.00 O ATOM 428 CB HIS A 31 0.697 6.068 -0.487 1.00 0.00 C ATOM 429 CG HIS A 31 1.591 4.950 -0.927 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.376 4.226 -0.054 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.821 4.431 -2.156 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.051 3.312 -0.728 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.732 3.415 -2.005 1.00 0.00 N ATOM 0 H HIS A 31 -0.459 8.191 -1.279 1.00 0.00 H new ATOM 0 HA HIS A 31 1.874 7.636 0.390 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.370 5.880 0.536 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.196 6.075 -1.111 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.427 4.373 0.954 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.372 4.756 -3.083 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.746 2.601 -0.306 1.00 0.00 H new ATOM 441 N GLN A 32 1.914 7.327 -2.911 1.00 0.00 N ATOM 442 CA GLN A 32 2.794 7.335 -4.074 1.00 0.00 C ATOM 443 C GLN A 32 3.883 8.392 -3.926 1.00 0.00 C ATOM 444 O GLN A 32 4.960 8.275 -4.511 1.00 0.00 O ATOM 445 CB GLN A 32 1.987 7.592 -5.348 1.00 0.00 C ATOM 446 CG GLN A 32 0.905 6.554 -5.603 1.00 0.00 C ATOM 447 CD GLN A 32 0.572 6.408 -7.075 1.00 0.00 C ATOM 448 OE1 GLN A 32 -0.140 7.234 -7.647 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.087 5.354 -7.697 1.00 0.00 N ATOM 0 H GLN A 32 0.926 7.202 -3.130 1.00 0.00 H new ATOM 0 HA GLN A 32 3.270 6.357 -4.145 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.525 8.577 -5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.666 7.614 -6.200 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.231 5.591 -5.211 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.004 6.832 -5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.672 4.695 -7.184 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.898 5.204 -8.688 1.00 0.00 H new ATOM 458 N LYS A 33 3.595 9.425 -3.141 1.00 0.00 N ATOM 459 CA LYS A 33 4.550 10.503 -2.914 1.00 0.00 C ATOM 460 C LYS A 33 5.888 9.953 -2.433 1.00 0.00 C ATOM 461 O LYS A 33 6.945 10.337 -2.936 1.00 0.00 O ATOM 462 CB LYS A 33 3.996 11.495 -1.889 1.00 0.00 C ATOM 463 CG LYS A 33 2.910 12.400 -2.443 1.00 0.00 C ATOM 464 CD LYS A 33 3.499 13.605 -3.158 1.00 0.00 C ATOM 465 CE LYS A 33 4.009 14.644 -2.171 1.00 0.00 C ATOM 466 NZ LYS A 33 4.674 15.784 -2.861 1.00 0.00 N ATOM 0 H LYS A 33 2.707 9.538 -2.651 1.00 0.00 H new ATOM 0 HA LYS A 33 4.709 11.019 -3.861 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.597 10.941 -1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.813 12.111 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.283 11.836 -3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.266 12.737 -1.630 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.316 13.283 -3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.742 14.053 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.177 15.016 -1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.712 14.176 -1.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.008 16.470 -2.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.483 15.432 -3.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.996 16.246 -3.500 1.00 0.00 H new ATOM 480 N ILE A 34 5.837 9.052 -1.458 1.00 0.00 N ATOM 481 CA ILE A 34 7.045 8.447 -0.912 1.00 0.00 C ATOM 482 C ILE A 34 7.997 8.020 -2.024 1.00 0.00 C ATOM 483 O ILE A 34 9.199 7.870 -1.804 1.00 0.00 O ATOM 484 CB ILE A 34 6.717 7.225 -0.035 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.279 6.047 -0.908 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.634 7.573 0.976 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.094 4.759 -0.136 1.00 0.00 C ATOM 0 H ILE A 34 4.971 8.725 -1.030 1.00 0.00 H new ATOM 0 HA ILE A 34 7.527 9.206 -0.296 1.00 0.00 H new ATOM 0 HB ILE A 34 7.616 6.936 0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.342 6.301 -1.404 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.022 5.889 -1.690 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.413 6.699 1.588 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.980 8.385 1.615 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.732 7.884 0.450 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.783 3.967 -0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.035 4.481 0.338 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.330 4.900 0.629 1.00 0.00 H new ATOM 499 N HIS A 35 7.451 7.827 -3.221 1.00 0.00 N ATOM 500 CA HIS A 35 8.253 7.419 -4.370 1.00 0.00 C ATOM 501 C HIS A 35 8.801 8.636 -5.109 1.00 0.00 C ATOM 502 O HIS A 35 9.907 8.602 -5.649 1.00 0.00 O ATOM 503 CB HIS A 35 7.418 6.562 -5.322 1.00 0.00 C ATOM 504 CG HIS A 35 6.772 5.385 -4.658 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.463 4.499 -3.859 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.490 4.951 -4.678 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.635 3.570 -3.417 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.431 3.822 -3.899 1.00 0.00 N ATOM 0 H HIS A 35 6.458 7.946 -3.421 1.00 0.00 H new ATOM 0 HA HIS A 35 9.094 6.829 -4.005 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.645 7.183 -5.774 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.055 6.207 -6.132 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.458 4.553 -3.643 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.667 5.408 -5.208 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.897 2.745 -2.771 1.00 0.00 H new ATOM 516 N THR A 36 8.019 9.711 -5.131 1.00 0.00 N ATOM 517 CA THR A 36 8.425 10.937 -5.806 1.00 0.00 C ATOM 518 C THR A 36 9.459 11.700 -4.986 1.00 0.00 C ATOM 519 O THR A 36 10.387 12.295 -5.535 1.00 0.00 O ATOM 520 CB THR A 36 7.218 11.858 -6.073 1.00 0.00 C ATOM 521 OG1 THR A 36 6.668 12.316 -4.833 1.00 0.00 O ATOM 522 CG2 THR A 36 6.147 11.128 -6.870 1.00 0.00 C ATOM 0 H THR A 36 7.101 9.757 -4.689 1.00 0.00 H new ATOM 0 HA THR A 36 8.866 10.642 -6.758 1.00 0.00 H new ATOM 0 HB THR A 36 7.562 12.713 -6.655 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.777 11.621 -4.150 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.305 11.797 -7.046 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.561 10.806 -7.826 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.807 10.257 -6.310 1.00 0.00 H new