USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 342 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 Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 170:sc= 0 (180deg=-0.193) USER MOD Single : A 14 SER OG : rot 63:sc= 1.12 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 0:sc= -2.49! USER MOD Single : A 31 MET CE :methyl -139:sc= -2.37! (180deg=-5.46!) USER MOD Single : A 34 SER OG : rot 180:sc= 0.0476 USER MOD Single : A 38 SER OG : rot 136:sc= 0.213 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -2.21 X(o=-2.2,f=-2.1) USER MOD Single : A 52 ASN : amide:sc= -0.828 X(o=-0.83,f=-0.55) USER MOD Single : A 53 GLN : amide:sc= -0.143 K(o=-0.14,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -8.205 6.504 2.678 1.00 0.00 N ATOM 118 CA ALA A 9 -7.091 5.580 2.846 1.00 0.00 C ATOM 119 C ALA A 9 -7.560 4.253 3.432 1.00 0.00 C ATOM 120 O ALA A 9 -8.678 4.148 3.937 1.00 0.00 O ATOM 121 CB ALA A 9 -6.021 6.202 3.731 1.00 0.00 C ATOM 0 HA ALA A 9 -6.665 5.381 1.863 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.194 5.502 3.849 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.656 7.120 3.270 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.445 6.430 4.709 1.00 0.00 H new ATOM 127 N ILE A 10 -6.698 3.244 3.365 1.00 0.00 N ATOM 128 CA ILE A 10 -7.023 1.924 3.894 1.00 0.00 C ATOM 129 C ILE A 10 -5.918 1.423 4.814 1.00 0.00 C ATOM 130 O ILE A 10 -4.968 0.782 4.364 1.00 0.00 O ATOM 131 CB ILE A 10 -7.236 0.897 2.765 1.00 0.00 C ATOM 132 CG1 ILE A 10 -8.186 1.452 1.700 1.00 0.00 C ATOM 133 CG2 ILE A 10 -7.773 -0.408 3.333 1.00 0.00 C ATOM 134 CD1 ILE A 10 -7.650 1.329 0.291 1.00 0.00 C ATOM 0 H ILE A 10 -5.769 3.315 2.950 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.951 2.028 4.456 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.274 0.700 2.292 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.139 0.927 1.765 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.386 2.502 1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.919 -1.124 2.524 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.060 -0.812 4.052 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.725 -0.224 3.830 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.374 1.742 -0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.712 1.878 0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.477 0.278 0.058 1.00 0.00 H new ATOM 146 N LYS A 11 -6.042 1.722 6.102 1.00 0.00 N ATOM 147 CA LYS A 11 -5.044 1.305 7.080 1.00 0.00 C ATOM 148 C LYS A 11 -5.226 -0.159 7.466 1.00 0.00 C ATOM 149 O LYS A 11 -5.977 -0.480 8.387 1.00 0.00 O ATOM 150 CB LYS A 11 -5.119 2.187 8.328 1.00 0.00 C ATOM 151 CG LYS A 11 -6.520 2.300 8.910 1.00 0.00 C ATOM 152 CD LYS A 11 -7.069 3.712 8.776 1.00 0.00 C ATOM 153 CE LYS A 11 -6.810 4.533 10.029 1.00 0.00 C ATOM 154 NZ LYS A 11 -5.481 5.204 9.991 1.00 0.00 N ATOM 0 H LYS A 11 -6.822 2.250 6.493 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.062 1.417 6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.450 1.784 9.088 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.756 3.184 8.080 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.184 1.601 8.401 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.502 2.014 9.962 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.610 4.202 7.918 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.141 3.670 8.583 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.592 5.284 10.139 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.865 3.886 10.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.344 5.753 10.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.732 4.487 9.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.437 5.842 9.170 1.00 0.00 H new ATOM 168 N MET A 12 -4.521 -1.039 6.765 1.00 0.00 N ATOM 169 CA MET A 12 -4.588 -2.467 7.040 1.00 0.00 C ATOM 170 C MET A 12 -3.282 -2.945 7.668 1.00 0.00 C ATOM 171 O MET A 12 -3.217 -3.200 8.870 1.00 0.00 O ATOM 172 CB MET A 12 -4.879 -3.250 5.755 1.00 0.00 C ATOM 173 CG MET A 12 -5.888 -4.372 5.943 1.00 0.00 C ATOM 174 SD MET A 12 -7.369 -4.157 4.934 1.00 0.00 S ATOM 175 CE MET A 12 -8.194 -2.839 5.822 1.00 0.00 C ATOM 0 H MET A 12 -3.895 -0.787 6.000 1.00 0.00 H new ATOM 0 HA MET A 12 -5.401 -2.646 7.743 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.250 -2.562 4.996 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.947 -3.670 5.376 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.418 -5.323 5.692 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.174 -4.425 6.993 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.032 -2.471 5.230 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.562 -3.217 6.776 1.00 0.00 H new ATOM 0 HE3 MET A 12 -7.491 -2.025 6.001 1.00 0.00 H new ATOM 185 N ASP A 13 -2.241 -3.050 6.847 1.00 0.00 N ATOM 186 CA ASP A 13 -0.933 -3.481 7.324 1.00 0.00 C ATOM 187 C ASP A 13 -0.204 -2.326 8.003 1.00 0.00 C ATOM 188 O ASP A 13 0.332 -2.473 9.101 1.00 0.00 O ATOM 189 CB ASP A 13 -0.095 -4.019 6.161 1.00 0.00 C ATOM 190 CG ASP A 13 0.738 -5.223 6.557 1.00 0.00 C ATOM 191 OD1 ASP A 13 0.203 -6.351 6.525 1.00 0.00 O ATOM 192 OD2 ASP A 13 1.925 -5.038 6.899 1.00 0.00 O ATOM 0 H ASP A 13 -2.279 -2.842 5.849 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.078 -4.278 8.053 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.755 -4.292 5.337 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.562 -3.230 5.795 1.00 0.00 H new ATOM 197 N SER A 14 -0.194 -1.174 7.337 1.00 0.00 N ATOM 198 CA SER A 14 0.464 0.016 7.865 1.00 0.00 C ATOM 199 C SER A 14 0.305 1.191 6.903 1.00 0.00 C ATOM 200 O SER A 14 1.258 1.924 6.638 1.00 0.00 O ATOM 201 CB SER A 14 1.948 -0.260 8.112 1.00 0.00 C ATOM 202 OG SER A 14 2.161 -0.791 9.409 1.00 0.00 O ATOM 0 H SER A 14 -0.636 -1.040 6.428 1.00 0.00 H new ATOM 0 HA SER A 14 -0.009 0.275 8.812 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.320 -0.960 7.364 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.517 0.663 7.996 1.00 0.00 H new ATOM 0 HG SER A 14 1.711 -1.658 9.485 1.00 0.00 H new ATOM 208 N PHE A 15 -0.905 1.360 6.379 1.00 0.00 N ATOM 209 CA PHE A 15 -1.192 2.440 5.443 1.00 0.00 C ATOM 210 C PHE A 15 -1.985 3.554 6.121 1.00 0.00 C ATOM 211 O PHE A 15 -3.044 3.313 6.698 1.00 0.00 O ATOM 212 CB PHE A 15 -1.971 1.903 4.241 1.00 0.00 C ATOM 213 CG PHE A 15 -1.408 0.626 3.684 1.00 0.00 C ATOM 214 CD1 PHE A 15 -0.125 0.589 3.161 1.00 0.00 C ATOM 215 CD2 PHE A 15 -2.163 -0.536 3.684 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.396 -0.585 2.649 1.00 0.00 C ATOM 217 CE2 PHE A 15 -1.648 -1.712 3.172 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.368 -1.737 2.654 1.00 0.00 C ATOM 0 H PHE A 15 -1.704 0.761 6.588 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.243 2.853 5.100 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.007 1.736 4.535 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.980 2.660 3.456 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.475 1.487 3.153 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.164 -0.523 4.088 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.398 -0.602 2.246 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.246 -2.611 3.177 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.035 -2.655 2.253 1.00 0.00 H new ATOM 228 N ARG A 16 -1.465 4.774 6.053 1.00 0.00 N ATOM 229 CA ARG A 16 -2.130 5.919 6.667 1.00 0.00 C ATOM 230 C ARG A 16 -1.618 7.235 6.088 1.00 0.00 C ATOM 231 O ARG A 16 -0.436 7.560 6.208 1.00 0.00 O ATOM 232 CB ARG A 16 -1.919 5.902 8.181 1.00 0.00 C ATOM 233 CG ARG A 16 -0.476 5.657 8.589 1.00 0.00 C ATOM 234 CD ARG A 16 -0.182 6.229 9.966 1.00 0.00 C ATOM 235 NE ARG A 16 0.455 7.541 9.889 1.00 0.00 N ATOM 236 CZ ARG A 16 0.497 8.406 10.901 1.00 0.00 C ATOM 237 NH1 ARG A 16 -0.059 8.100 12.067 1.00 0.00 N ATOM 238 NH2 ARG A 16 1.095 9.579 10.747 1.00 0.00 N ATOM 0 H ARG A 16 -0.588 4.996 5.581 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.195 5.843 6.449 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.249 6.854 8.597 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.549 5.128 8.619 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.273 4.586 8.588 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.192 6.109 7.856 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.111 6.310 10.531 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.465 5.543 10.513 1.00 0.00 H new ATOM 0 HE ARG A 16 0.894 7.811 9.008 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.521 7.199 12.191 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.024 8.766 12.839 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.523 9.820 9.853 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.127 10.241 11.522 1.00 0.00 H new ATOM 252 N ASP A 17 -2.516 7.994 5.466 1.00 0.00 N ATOM 253 CA ASP A 17 -2.154 9.279 4.878 1.00 0.00 C ATOM 254 C ASP A 17 -1.824 10.297 5.964 1.00 0.00 C ATOM 255 O ASP A 17 -1.864 9.986 7.154 1.00 0.00 O ATOM 256 CB ASP A 17 -3.292 9.810 4.003 1.00 0.00 C ATOM 257 CG ASP A 17 -4.637 9.741 4.699 1.00 0.00 C ATOM 258 OD1 ASP A 17 -5.018 8.637 5.143 1.00 0.00 O ATOM 259 OD2 ASP A 17 -5.310 10.788 4.797 1.00 0.00 O ATOM 0 H ASP A 17 -3.498 7.741 5.356 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.270 9.127 4.258 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.082 10.843 3.726 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.335 9.234 3.078 1.00 0.00 H new ATOM 264 N VAL A 18 -1.505 11.516 5.545 1.00 0.00 N ATOM 265 CA VAL A 18 -1.174 12.585 6.479 1.00 0.00 C ATOM 266 C VAL A 18 -1.933 13.859 6.126 1.00 0.00 C ATOM 267 O VAL A 18 -2.248 14.098 4.959 1.00 0.00 O ATOM 268 CB VAL A 18 0.338 12.882 6.491 1.00 0.00 C ATOM 269 CG1 VAL A 18 0.664 13.974 7.500 1.00 0.00 C ATOM 270 CG2 VAL A 18 1.130 11.619 6.793 1.00 0.00 C ATOM 0 H VAL A 18 -1.469 11.789 4.563 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.468 12.246 7.472 1.00 0.00 H new ATOM 0 HB VAL A 18 0.624 13.237 5.501 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.737 14.168 7.492 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.128 14.886 7.235 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.361 13.651 8.496 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.195 11.850 6.797 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.839 11.232 7.769 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.924 10.869 6.029 1.00 0.00 H new ATOM 371 N LYS A 24 2.421 8.301 4.238 1.00 0.00 N ATOM 372 CA LYS A 24 3.312 7.224 3.819 1.00 0.00 C ATOM 373 C LYS A 24 2.532 5.933 3.600 1.00 0.00 C ATOM 374 O LYS A 24 1.430 5.768 4.123 1.00 0.00 O ATOM 375 CB LYS A 24 4.409 7.004 4.862 1.00 0.00 C ATOM 376 CG LYS A 24 5.207 8.260 5.177 1.00 0.00 C ATOM 377 CD LYS A 24 6.704 7.997 5.130 1.00 0.00 C ATOM 378 CE LYS A 24 7.492 9.158 5.712 1.00 0.00 C ATOM 379 NZ LYS A 24 8.957 9.000 5.493 1.00 0.00 N ATOM 0 HA LYS A 24 3.775 7.513 2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.956 6.631 5.781 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.089 6.231 4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.952 9.043 4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.932 8.628 6.165 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.932 7.087 5.685 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.012 7.827 4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.155 10.090 5.257 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.291 9.234 6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.459 9.812 5.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.284 8.124 5.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.152 8.953 4.473 1.00 0.00 H new ATOM 393 N TYR A 25 3.108 5.021 2.825 1.00 0.00 N ATOM 394 CA TYR A 25 2.458 3.748 2.539 1.00 0.00 C ATOM 395 C TYR A 25 3.484 2.656 2.259 1.00 0.00 C ATOM 396 O TYR A 25 4.173 2.683 1.241 1.00 0.00 O ATOM 397 CB TYR A 25 1.515 3.895 1.345 1.00 0.00 C ATOM 398 CG TYR A 25 0.329 4.787 1.626 1.00 0.00 C ATOM 399 CD1 TYR A 25 -0.526 4.517 2.685 1.00 0.00 C ATOM 400 CD2 TYR A 25 0.066 5.899 0.836 1.00 0.00 C ATOM 401 CE1 TYR A 25 -1.612 5.328 2.950 1.00 0.00 C ATOM 402 CE2 TYR A 25 -1.017 6.717 1.095 1.00 0.00 C ATOM 403 CZ TYR A 25 -1.853 6.426 2.152 1.00 0.00 C ATOM 404 OH TYR A 25 -2.934 7.236 2.411 1.00 0.00 O ATOM 0 H TYR A 25 4.021 5.139 2.385 1.00 0.00 H new ATOM 0 HA TYR A 25 1.883 3.458 3.419 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.072 4.298 0.499 1.00 0.00 H new ATOM 0 HB3 TYR A 25 1.157 2.909 1.050 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.339 3.658 3.313 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.718 6.128 0.006 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.269 5.103 3.778 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.208 7.579 0.473 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.422 6.892 3.188 1.00 0.00 H new ATOM 414 N VAL A 26 3.576 1.693 3.169 1.00 0.00 N ATOM 415 CA VAL A 26 4.515 0.588 3.021 1.00 0.00 C ATOM 416 C VAL A 26 3.879 -0.727 3.461 1.00 0.00 C ATOM 417 O VAL A 26 3.338 -0.830 4.562 1.00 0.00 O ATOM 418 CB VAL A 26 5.802 0.832 3.832 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.481 0.992 5.311 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.799 -0.297 3.615 1.00 0.00 C ATOM 0 H VAL A 26 3.011 1.655 4.018 1.00 0.00 H new ATOM 0 HA VAL A 26 4.775 0.525 1.964 1.00 0.00 H new ATOM 0 HB VAL A 26 6.257 1.758 3.480 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.403 1.163 5.867 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.811 1.841 5.448 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.999 0.086 5.679 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.700 -0.104 4.197 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.356 -1.240 3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.056 -0.357 2.557 1.00 0.00 H new ATOM 430 N ALA A 27 3.944 -1.730 2.590 1.00 0.00 N ATOM 431 CA ALA A 27 3.370 -3.037 2.886 1.00 0.00 C ATOM 432 C ALA A 27 4.451 -4.053 3.240 1.00 0.00 C ATOM 433 O ALA A 27 5.405 -4.248 2.488 1.00 0.00 O ATOM 434 CB ALA A 27 2.552 -3.530 1.702 1.00 0.00 C ATOM 0 H ALA A 27 4.388 -1.662 1.674 1.00 0.00 H new ATOM 0 HA ALA A 27 2.717 -2.929 3.752 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.128 -4.507 1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.747 -2.824 1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.194 -3.612 0.825 1.00 0.00 H new ATOM 440 N PHE A 28 4.290 -4.701 4.390 1.00 0.00 N ATOM 441 CA PHE A 28 5.248 -5.703 4.846 1.00 0.00 C ATOM 442 C PHE A 28 4.595 -7.079 4.922 1.00 0.00 C ATOM 443 O PHE A 28 3.860 -7.377 5.863 1.00 0.00 O ATOM 444 CB PHE A 28 5.808 -5.318 6.216 1.00 0.00 C ATOM 445 CG PHE A 28 6.300 -3.900 6.291 1.00 0.00 C ATOM 446 CD1 PHE A 28 7.422 -3.504 5.583 1.00 0.00 C ATOM 447 CD2 PHE A 28 5.639 -2.966 7.073 1.00 0.00 C ATOM 448 CE1 PHE A 28 7.877 -2.200 5.651 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.090 -1.661 7.145 1.00 0.00 C ATOM 450 CZ PHE A 28 7.209 -1.278 6.433 1.00 0.00 C ATOM 0 H PHE A 28 3.505 -4.550 5.023 1.00 0.00 H new ATOM 0 HA PHE A 28 6.065 -5.744 4.126 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.034 -5.465 6.969 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.628 -5.991 6.466 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.948 -4.222 4.971 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.763 -3.260 7.632 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.753 -1.903 5.094 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.567 -0.942 7.758 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.562 -0.259 6.487 1.00 0.00 H new ATOM 460 N VAL A 29 4.865 -7.915 3.923 1.00 0.00 N ATOM 461 CA VAL A 29 4.300 -9.258 3.880 1.00 0.00 C ATOM 462 C VAL A 29 5.394 -10.317 3.803 1.00 0.00 C ATOM 463 O VAL A 29 6.384 -10.151 3.090 1.00 0.00 O ATOM 464 CB VAL A 29 3.349 -9.431 2.680 1.00 0.00 C ATOM 465 CG1 VAL A 29 2.008 -8.772 2.960 1.00 0.00 C ATOM 466 CG2 VAL A 29 3.975 -8.870 1.414 1.00 0.00 C ATOM 0 H VAL A 29 5.470 -7.686 3.135 1.00 0.00 H new ATOM 0 HA VAL A 29 3.736 -9.390 4.804 1.00 0.00 H new ATOM 0 HB VAL A 29 3.178 -10.497 2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.351 -8.905 2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.554 -9.230 3.839 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.157 -7.708 3.142 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.287 -9.002 0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.181 -7.808 1.550 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.906 -9.397 1.204 1.00 0.00 H new ATOM 476 N LEU A 30 5.207 -11.407 4.541 1.00 0.00 N ATOM 477 CA LEU A 30 6.176 -12.496 4.557 1.00 0.00 C ATOM 478 C LEU A 30 5.490 -13.835 4.305 1.00 0.00 C ATOM 479 O LEU A 30 4.608 -14.244 5.060 1.00 0.00 O ATOM 480 CB LEU A 30 6.914 -12.530 5.898 1.00 0.00 C ATOM 481 CG LEU A 30 8.293 -11.868 5.894 1.00 0.00 C ATOM 482 CD1 LEU A 30 8.158 -10.353 5.909 1.00 0.00 C ATOM 483 CD2 LEU A 30 9.113 -12.343 7.083 1.00 0.00 C ATOM 0 H LEU A 30 4.393 -11.559 5.136 1.00 0.00 H new ATOM 0 HA LEU A 30 6.897 -12.322 3.759 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.294 -12.040 6.649 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.027 -13.569 6.207 1.00 0.00 H new ATOM 0 HG LEU A 30 8.812 -12.157 4.980 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.149 -9.899 5.906 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.607 -10.028 5.026 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.621 -10.044 6.806 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.091 -11.863 7.065 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.598 -12.083 8.008 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.239 -13.424 7.030 1.00 0.00 H new ATOM 495 N MET A 31 5.901 -14.515 3.238 1.00 0.00 N ATOM 496 CA MET A 31 5.324 -15.807 2.889 1.00 0.00 C ATOM 497 C MET A 31 6.285 -16.617 2.025 1.00 0.00 C ATOM 498 O MET A 31 6.851 -16.105 1.060 1.00 0.00 O ATOM 499 CB MET A 31 3.998 -15.614 2.152 1.00 0.00 C ATOM 500 CG MET A 31 4.102 -14.701 0.940 1.00 0.00 C ATOM 501 SD MET A 31 2.853 -15.060 -0.309 1.00 0.00 S ATOM 502 CE MET A 31 3.441 -14.063 -1.674 1.00 0.00 C ATOM 0 H MET A 31 6.630 -14.192 2.602 1.00 0.00 H new ATOM 0 HA MET A 31 5.143 -16.357 3.813 1.00 0.00 H new ATOM 0 HB2 MET A 31 3.625 -16.587 1.832 1.00 0.00 H new ATOM 0 HB3 MET A 31 3.264 -15.202 2.844 1.00 0.00 H new ATOM 0 HG2 MET A 31 4.001 -13.664 1.261 1.00 0.00 H new ATOM 0 HG3 MET A 31 5.093 -14.803 0.497 1.00 0.00 H new ATOM 0 HE1 MET A 31 2.595 -13.582 -2.164 1.00 0.00 H new ATOM 0 HE2 MET A 31 4.125 -13.301 -1.300 1.00 0.00 H new ATOM 0 HE3 MET A 31 3.962 -14.698 -2.390 1.00 0.00 H new ATOM 512 N GLY A 32 6.464 -17.886 2.379 1.00 0.00 N ATOM 513 CA GLY A 32 7.357 -18.747 1.628 1.00 0.00 C ATOM 514 C GLY A 32 8.812 -18.347 1.781 1.00 0.00 C ATOM 515 O GLY A 32 9.266 -18.043 2.884 1.00 0.00 O ATOM 0 H GLY A 32 6.006 -18.333 3.173 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.229 -19.777 1.961 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.084 -18.717 0.573 1.00 0.00 H new ATOM 519 N GLU A 33 9.543 -18.343 0.671 1.00 0.00 N ATOM 520 CA GLU A 33 10.953 -17.975 0.686 1.00 0.00 C ATOM 521 C GLU A 33 11.136 -16.513 0.291 1.00 0.00 C ATOM 522 O GLU A 33 11.567 -15.690 1.098 1.00 0.00 O ATOM 523 CB GLU A 33 11.750 -18.875 -0.260 1.00 0.00 C ATOM 524 CG GLU A 33 13.253 -18.811 -0.041 1.00 0.00 C ATOM 525 CD GLU A 33 13.981 -18.127 -1.181 1.00 0.00 C ATOM 526 OE1 GLU A 33 14.350 -18.820 -2.152 1.00 0.00 O ATOM 527 OE2 GLU A 33 14.184 -16.897 -1.102 1.00 0.00 O ATOM 0 H GLU A 33 9.182 -18.591 -0.250 1.00 0.00 H new ATOM 0 HA GLU A 33 11.326 -18.109 1.701 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.417 -19.905 -0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.529 -18.592 -1.289 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.458 -18.278 0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.642 -19.822 0.079 1.00 0.00 H new ATOM 534 N SER A 34 10.804 -16.197 -0.957 1.00 0.00 N ATOM 535 CA SER A 34 10.929 -14.833 -1.459 1.00 0.00 C ATOM 536 C SER A 34 9.618 -14.071 -1.295 1.00 0.00 C ATOM 537 O SER A 34 8.813 -13.994 -2.222 1.00 0.00 O ATOM 538 CB SER A 34 11.345 -14.846 -2.931 1.00 0.00 C ATOM 539 OG SER A 34 10.731 -15.919 -3.624 1.00 0.00 O ATOM 0 H SER A 34 10.447 -16.866 -1.639 1.00 0.00 H new ATOM 0 HA SER A 34 11.698 -14.326 -0.876 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.069 -13.901 -3.399 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.429 -14.934 -3.005 1.00 0.00 H new ATOM 0 HG SER A 34 11.011 -15.905 -4.563 1.00 0.00 H new ATOM 545 N PHE A 35 9.409 -13.509 -0.107 1.00 0.00 N ATOM 546 CA PHE A 35 8.194 -12.755 0.177 1.00 0.00 C ATOM 547 C PHE A 35 8.067 -11.553 -0.755 1.00 0.00 C ATOM 548 O PHE A 35 8.934 -11.312 -1.594 1.00 0.00 O ATOM 549 CB PHE A 35 8.183 -12.290 1.635 1.00 0.00 C ATOM 550 CG PHE A 35 9.282 -11.322 1.967 1.00 0.00 C ATOM 551 CD1 PHE A 35 10.543 -11.779 2.318 1.00 0.00 C ATOM 552 CD2 PHE A 35 9.055 -9.956 1.931 1.00 0.00 C ATOM 553 CE1 PHE A 35 11.556 -10.891 2.626 1.00 0.00 C ATOM 554 CE2 PHE A 35 10.065 -9.062 2.238 1.00 0.00 C ATOM 555 CZ PHE A 35 11.317 -9.531 2.587 1.00 0.00 C ATOM 0 H PHE A 35 10.065 -13.562 0.672 1.00 0.00 H new ATOM 0 HA PHE A 35 7.342 -13.413 0.008 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.222 -11.823 1.851 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.268 -13.160 2.286 1.00 0.00 H new ATOM 0 HD1 PHE A 35 10.736 -12.841 2.351 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.078 -9.584 1.660 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.534 -11.260 2.897 1.00 0.00 H new ATOM 0 HE2 PHE A 35 9.875 -7.999 2.205 1.00 0.00 H new ATOM 0 HZ PHE A 35 12.107 -8.836 2.829 1.00 0.00 H new ATOM 565 N LEU A 36 6.979 -10.804 -0.603 1.00 0.00 N ATOM 566 CA LEU A 36 6.739 -9.629 -1.431 1.00 0.00 C ATOM 567 C LEU A 36 7.245 -8.365 -0.747 1.00 0.00 C ATOM 568 O LEU A 36 6.688 -7.926 0.259 1.00 0.00 O ATOM 569 CB LEU A 36 5.247 -9.496 -1.742 1.00 0.00 C ATOM 570 CG LEU A 36 4.918 -9.065 -3.172 1.00 0.00 C ATOM 571 CD1 LEU A 36 5.668 -7.793 -3.533 1.00 0.00 C ATOM 572 CD2 LEU A 36 5.255 -10.178 -4.152 1.00 0.00 C ATOM 0 H LEU A 36 6.250 -10.991 0.086 1.00 0.00 H new ATOM 0 HA LEU A 36 7.288 -9.755 -2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.764 -10.454 -1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.811 -8.774 -1.052 1.00 0.00 H new ATOM 0 HG LEU A 36 3.849 -8.862 -3.233 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.421 -7.502 -4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.381 -6.995 -2.849 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.741 -7.969 -3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.015 -9.856 -5.165 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.318 -10.410 -4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.674 -11.067 -3.907 1.00 0.00 H new ATOM 584 N ARG A 37 8.304 -7.783 -1.301 1.00 0.00 N ATOM 585 CA ARG A 37 8.888 -6.567 -0.748 1.00 0.00 C ATOM 586 C ARG A 37 8.216 -5.328 -1.330 1.00 0.00 C ATOM 587 O ARG A 37 8.288 -5.078 -2.533 1.00 0.00 O ATOM 588 CB ARG A 37 10.392 -6.526 -1.027 1.00 0.00 C ATOM 589 CG ARG A 37 11.213 -6.018 0.146 1.00 0.00 C ATOM 590 CD ARG A 37 12.398 -5.189 -0.321 1.00 0.00 C ATOM 591 NE ARG A 37 13.132 -5.842 -1.402 1.00 0.00 N ATOM 592 CZ ARG A 37 13.995 -5.213 -2.198 1.00 0.00 C ATOM 593 NH1 ARG A 37 14.236 -3.918 -2.037 1.00 0.00 N ATOM 594 NH2 ARG A 37 14.619 -5.883 -3.158 1.00 0.00 N ATOM 0 H ARG A 37 8.776 -8.135 -2.134 1.00 0.00 H new ATOM 0 HA ARG A 37 8.726 -6.573 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 37 10.732 -7.527 -1.291 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.576 -5.888 -1.892 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.582 -5.416 0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.569 -6.863 0.736 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.047 -4.214 -0.659 1.00 0.00 H new ATOM 0 HD3 ARG A 37 13.070 -5.013 0.519 1.00 0.00 H new ATOM 0 HE ARG A 37 12.974 -6.838 -1.556 1.00 0.00 H new ATOM 0 HH11 ARG A 37 13.759 -3.398 -1.300 1.00 0.00 H new ATOM 0 HH12 ARG A 37 14.898 -3.442 -2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.438 -6.879 -3.286 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.280 -5.403 -3.768 1.00 0.00 H new ATOM 608 N SER A 38 7.562 -4.555 -0.468 1.00 0.00 N ATOM 609 CA SER A 38 6.877 -3.341 -0.898 1.00 0.00 C ATOM 610 C SER A 38 7.387 -2.127 -0.123 1.00 0.00 C ATOM 611 O SER A 38 7.003 -1.912 1.026 1.00 0.00 O ATOM 612 CB SER A 38 5.367 -3.489 -0.699 1.00 0.00 C ATOM 613 OG SER A 38 4.665 -2.417 -1.303 1.00 0.00 O ATOM 0 H SER A 38 7.492 -4.748 0.531 1.00 0.00 H new ATOM 0 HA SER A 38 7.085 -3.188 -1.957 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.032 -4.434 -1.127 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.139 -3.522 0.366 1.00 0.00 H new ATOM 0 HG SER A 38 3.892 -2.767 -1.793 1.00 0.00 H new ATOM 619 N PRO A 39 8.264 -1.312 -0.740 1.00 0.00 N ATOM 620 CA PRO A 39 8.820 -0.118 -0.093 1.00 0.00 C ATOM 621 C PRO A 39 7.764 0.955 0.149 1.00 0.00 C ATOM 622 O PRO A 39 6.610 0.807 -0.252 1.00 0.00 O ATOM 623 CB PRO A 39 9.868 0.378 -1.092 1.00 0.00 C ATOM 624 CG PRO A 39 9.430 -0.166 -2.407 1.00 0.00 C ATOM 625 CD PRO A 39 8.782 -1.488 -2.110 1.00 0.00 C ATOM 0 HA PRO A 39 9.228 -0.344 0.892 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.913 1.467 -1.110 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.864 0.022 -0.829 1.00 0.00 H new ATOM 0 HG2 PRO A 39 8.730 0.511 -2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.278 -0.289 -3.081 1.00 0.00 H new ATOM 0 HD2 PRO A 39 7.983 -1.712 -2.817 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.497 -2.308 -2.167 1.00 0.00 H new ATOM 633 N ALA A 40 8.167 2.037 0.810 1.00 0.00 N ATOM 634 CA ALA A 40 7.253 3.134 1.108 1.00 0.00 C ATOM 635 C ALA A 40 6.862 3.887 -0.160 1.00 0.00 C ATOM 636 O ALA A 40 7.708 4.196 -0.998 1.00 0.00 O ATOM 637 CB ALA A 40 7.882 4.084 2.116 1.00 0.00 C ATOM 0 H ALA A 40 9.119 2.177 1.149 1.00 0.00 H new ATOM 0 HA ALA A 40 6.346 2.711 1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.190 4.898 2.330 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.102 3.544 3.037 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.805 4.492 1.705 1.00 0.00 H new ATOM 643 N PHE A 41 5.572 4.177 -0.292 1.00 0.00 N ATOM 644 CA PHE A 41 5.061 4.891 -1.456 1.00 0.00 C ATOM 645 C PHE A 41 4.049 5.954 -1.039 1.00 0.00 C ATOM 646 O PHE A 41 3.868 6.221 0.150 1.00 0.00 O ATOM 647 CB PHE A 41 4.421 3.907 -2.438 1.00 0.00 C ATOM 648 CG PHE A 41 5.331 3.504 -3.563 1.00 0.00 C ATOM 649 CD1 PHE A 41 5.823 4.451 -4.447 1.00 0.00 C ATOM 650 CD2 PHE A 41 5.694 2.178 -3.738 1.00 0.00 C ATOM 651 CE1 PHE A 41 6.661 4.083 -5.483 1.00 0.00 C ATOM 652 CE2 PHE A 41 6.530 1.804 -4.772 1.00 0.00 C ATOM 653 CZ PHE A 41 7.014 2.757 -5.646 1.00 0.00 C ATOM 0 H PHE A 41 4.860 3.928 0.395 1.00 0.00 H new ATOM 0 HA PHE A 41 5.897 5.389 -1.948 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.111 3.014 -1.895 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.519 4.356 -2.854 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.549 5.488 -4.325 1.00 0.00 H new ATOM 0 HD2 PHE A 41 5.319 1.428 -3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.039 4.831 -6.164 1.00 0.00 H new ATOM 0 HE2 PHE A 41 6.805 0.767 -4.897 1.00 0.00 H new ATOM 0 HZ PHE A 41 7.667 2.467 -6.456 1.00 0.00 H new ATOM 663 N THR A 42 3.392 6.561 -2.023 1.00 0.00 N ATOM 664 CA THR A 42 2.401 7.598 -1.754 1.00 0.00 C ATOM 665 C THR A 42 1.077 7.295 -2.450 1.00 0.00 C ATOM 666 O THR A 42 0.481 8.168 -3.083 1.00 0.00 O ATOM 667 CB THR A 42 2.903 8.982 -2.210 1.00 0.00 C ATOM 668 OG1 THR A 42 3.655 8.856 -3.423 1.00 0.00 O ATOM 669 CG2 THR A 42 3.768 9.625 -1.137 1.00 0.00 C ATOM 0 H THR A 42 3.528 6.353 -3.012 1.00 0.00 H new ATOM 0 HA THR A 42 2.243 7.611 -0.676 1.00 0.00 H new ATOM 0 HB THR A 42 2.035 9.618 -2.385 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.969 9.740 -3.707 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.110 10.601 -1.482 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.185 9.747 -0.224 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.630 8.989 -0.935 1.00 0.00 H new ATOM 677 N VAL A 43 0.617 6.054 -2.325 1.00 0.00 N ATOM 678 CA VAL A 43 -0.640 5.642 -2.940 1.00 0.00 C ATOM 679 C VAL A 43 -1.460 4.769 -1.984 1.00 0.00 C ATOM 680 O VAL A 43 -1.052 3.660 -1.640 1.00 0.00 O ATOM 681 CB VAL A 43 -0.394 4.872 -4.255 1.00 0.00 C ATOM 682 CG1 VAL A 43 0.303 3.547 -3.988 1.00 0.00 C ATOM 683 CG2 VAL A 43 -1.703 4.656 -4.999 1.00 0.00 C ATOM 0 H VAL A 43 1.094 5.318 -1.805 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.201 6.549 -3.163 1.00 0.00 H new ATOM 0 HB VAL A 43 0.262 5.473 -4.884 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.465 3.024 -4.931 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.263 3.732 -3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.318 2.934 -3.335 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.510 4.112 -5.924 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.386 4.080 -4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.152 5.621 -5.233 1.00 0.00 H new ATOM 693 N PRO A 44 -2.628 5.263 -1.534 1.00 0.00 N ATOM 694 CA PRO A 44 -3.495 4.525 -0.613 1.00 0.00 C ATOM 695 C PRO A 44 -4.352 3.478 -1.318 1.00 0.00 C ATOM 696 O PRO A 44 -4.895 2.575 -0.679 1.00 0.00 O ATOM 697 CB PRO A 44 -4.376 5.625 -0.027 1.00 0.00 C ATOM 698 CG PRO A 44 -4.502 6.620 -1.128 1.00 0.00 C ATOM 699 CD PRO A 44 -3.196 6.583 -1.880 1.00 0.00 C ATOM 0 HA PRO A 44 -2.924 3.963 0.126 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.350 5.238 0.273 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.923 6.068 0.860 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.336 6.371 -1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.695 7.617 -0.732 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.350 6.683 -2.954 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.536 7.395 -1.575 1.00 0.00 H new ATOM 707 N GLU A 45 -4.479 3.605 -2.636 1.00 0.00 N ATOM 708 CA GLU A 45 -5.278 2.669 -3.420 1.00 0.00 C ATOM 709 C GLU A 45 -4.489 1.407 -3.753 1.00 0.00 C ATOM 710 O GLU A 45 -5.042 0.308 -3.781 1.00 0.00 O ATOM 711 CB GLU A 45 -5.759 3.337 -4.710 1.00 0.00 C ATOM 712 CG GLU A 45 -4.642 3.989 -5.510 1.00 0.00 C ATOM 713 CD GLU A 45 -5.072 4.356 -6.917 1.00 0.00 C ATOM 714 OE1 GLU A 45 -5.058 3.466 -7.793 1.00 0.00 O ATOM 715 OE2 GLU A 45 -5.424 5.533 -7.142 1.00 0.00 O ATOM 0 H GLU A 45 -4.040 4.346 -3.182 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.140 2.381 -2.818 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.254 2.592 -5.333 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.506 4.092 -4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.304 4.886 -4.991 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.791 3.310 -5.559 1.00 0.00 H new ATOM 722 N SER A 46 -3.195 1.571 -4.008 1.00 0.00 N ATOM 723 CA SER A 46 -2.335 0.442 -4.345 1.00 0.00 C ATOM 724 C SER A 46 -1.963 -0.360 -3.101 1.00 0.00 C ATOM 725 O SER A 46 -1.732 -1.565 -3.178 1.00 0.00 O ATOM 726 CB SER A 46 -1.067 0.931 -5.048 1.00 0.00 C ATOM 727 OG SER A 46 -0.685 0.046 -6.087 1.00 0.00 O ATOM 0 H SER A 46 -2.719 2.473 -3.988 1.00 0.00 H new ATOM 0 HA SER A 46 -2.890 -0.211 -5.019 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.236 1.927 -5.458 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.257 1.018 -4.324 1.00 0.00 H new ATOM 0 HG SER A 46 0.127 0.382 -6.521 1.00 0.00 H new ATOM 733 N ALA A 47 -1.903 0.316 -1.958 1.00 0.00 N ATOM 734 CA ALA A 47 -1.553 -0.337 -0.700 1.00 0.00 C ATOM 735 C ALA A 47 -2.495 -1.500 -0.398 1.00 0.00 C ATOM 736 O ALA A 47 -2.066 -2.649 -0.289 1.00 0.00 O ATOM 737 CB ALA A 47 -1.573 0.672 0.439 1.00 0.00 C ATOM 0 H ALA A 47 -2.092 1.315 -1.876 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.545 -0.741 -0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.310 0.173 1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.852 1.464 0.236 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.571 1.103 0.526 1.00 0.00 H new ATOM 743 N GLN A 48 -3.779 -1.191 -0.258 1.00 0.00 N ATOM 744 CA GLN A 48 -4.790 -2.201 0.038 1.00 0.00 C ATOM 745 C GLN A 48 -4.768 -3.326 -0.997 1.00 0.00 C ATOM 746 O GLN A 48 -5.069 -4.477 -0.684 1.00 0.00 O ATOM 747 CB GLN A 48 -6.177 -1.542 0.095 1.00 0.00 C ATOM 748 CG GLN A 48 -7.334 -2.473 -0.243 1.00 0.00 C ATOM 749 CD GLN A 48 -7.348 -3.725 0.610 1.00 0.00 C ATOM 750 OE1 GLN A 48 -6.898 -3.716 1.755 1.00 0.00 O ATOM 751 NE2 GLN A 48 -7.868 -4.813 0.052 1.00 0.00 N ATOM 0 H GLN A 48 -4.147 -0.244 -0.345 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.565 -2.644 1.008 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.333 -1.139 1.096 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.193 -0.698 -0.595 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.275 -1.939 -0.111 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.272 -2.755 -1.294 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.230 -4.774 -0.901 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.906 -5.687 0.577 1.00 0.00 H new ATOM 760 N ARG A 49 -4.420 -2.985 -2.233 1.00 0.00 N ATOM 761 CA ARG A 49 -4.372 -3.967 -3.312 1.00 0.00 C ATOM 762 C ARG A 49 -3.026 -4.688 -3.365 1.00 0.00 C ATOM 763 O ARG A 49 -2.918 -5.771 -3.938 1.00 0.00 O ATOM 764 CB ARG A 49 -4.649 -3.291 -4.655 1.00 0.00 C ATOM 765 CG ARG A 49 -5.352 -4.192 -5.656 1.00 0.00 C ATOM 766 CD ARG A 49 -6.027 -3.384 -6.753 1.00 0.00 C ATOM 767 NE ARG A 49 -7.169 -4.091 -7.328 1.00 0.00 N ATOM 768 CZ ARG A 49 -7.061 -5.057 -8.239 1.00 0.00 C ATOM 769 NH1 ARG A 49 -5.867 -5.437 -8.675 1.00 0.00 N ATOM 770 NH2 ARG A 49 -8.151 -5.645 -8.712 1.00 0.00 N ATOM 0 H ARG A 49 -4.167 -2.037 -2.513 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.143 -4.711 -3.111 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.259 -2.404 -4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.706 -2.953 -5.083 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.630 -4.878 -6.099 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.095 -4.800 -5.141 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.359 -2.428 -6.348 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.304 -3.163 -7.538 1.00 0.00 H new ATOM 0 HE ARG A 49 -8.103 -3.830 -7.014 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.025 -4.989 -8.313 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.791 -6.177 -9.373 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.071 -5.358 -8.378 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.070 -6.385 -9.410 1.00 0.00 H new ATOM 784 N TRP A 50 -1.997 -4.082 -2.782 1.00 0.00 N ATOM 785 CA TRP A 50 -0.662 -4.672 -2.786 1.00 0.00 C ATOM 786 C TRP A 50 -0.507 -5.725 -1.690 1.00 0.00 C ATOM 787 O TRP A 50 -0.159 -6.873 -1.966 1.00 0.00 O ATOM 788 CB TRP A 50 0.401 -3.584 -2.612 1.00 0.00 C ATOM 789 CG TRP A 50 1.773 -4.017 -3.030 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.611 -4.857 -2.352 1.00 0.00 C ATOM 791 CD2 TRP A 50 2.471 -3.630 -4.220 1.00 0.00 C ATOM 792 NE1 TRP A 50 3.784 -5.016 -3.048 1.00 0.00 N ATOM 793 CE2 TRP A 50 3.723 -4.273 -4.199 1.00 0.00 C ATOM 794 CE3 TRP A 50 2.158 -2.803 -5.303 1.00 0.00 C ATOM 795 CZ2 TRP A 50 4.660 -4.114 -5.217 1.00 0.00 C ATOM 796 CZ3 TRP A 50 3.089 -2.646 -6.312 1.00 0.00 C ATOM 797 CH2 TRP A 50 4.326 -3.300 -6.264 1.00 0.00 C ATOM 0 H TRP A 50 -2.061 -3.185 -2.302 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.525 -5.164 -3.749 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.112 -2.708 -3.193 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.428 -3.277 -1.566 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.384 -5.327 -1.407 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.573 -5.593 -2.756 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.206 -2.296 -5.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.616 -4.615 -5.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.858 -2.008 -7.152 1.00 0.00 H new ATOM 0 HH2 TRP A 50 5.031 -3.159 -7.070 1.00 0.00 H new ATOM 808 N ALA A 51 -0.752 -5.324 -0.447 1.00 0.00 N ATOM 809 CA ALA A 51 -0.622 -6.231 0.690 1.00 0.00 C ATOM 810 C ALA A 51 -1.727 -7.285 0.713 1.00 0.00 C ATOM 811 O ALA A 51 -1.450 -8.485 0.728 1.00 0.00 O ATOM 812 CB ALA A 51 -0.621 -5.442 1.990 1.00 0.00 C ATOM 0 H ALA A 51 -1.042 -4.378 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 51 0.327 -6.757 0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.524 -6.128 2.832 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.216 -4.744 1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.555 -4.888 2.080 1.00 0.00 H new ATOM 818 N ASN A 52 -2.978 -6.833 0.734 1.00 0.00 N ATOM 819 CA ASN A 52 -4.122 -7.741 0.775 1.00 0.00 C ATOM 820 C ASN A 52 -4.022 -8.828 -0.293 1.00 0.00 C ATOM 821 O ASN A 52 -4.585 -9.912 -0.137 1.00 0.00 O ATOM 822 CB ASN A 52 -5.425 -6.960 0.602 1.00 0.00 C ATOM 823 CG ASN A 52 -6.579 -7.594 1.353 1.00 0.00 C ATOM 824 OD1 ASN A 52 -7.394 -8.312 0.773 1.00 0.00 O ATOM 825 ND2 ASN A 52 -6.656 -7.328 2.653 1.00 0.00 N ATOM 0 H ASN A 52 -3.226 -5.844 0.723 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.118 -8.229 1.750 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.283 -5.938 0.954 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.673 -6.901 -0.458 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -7.412 -7.724 3.211 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.959 -6.728 3.093 1.00 0.00 H new ATOM 832 N GLN A 53 -3.312 -8.536 -1.377 1.00 0.00 N ATOM 833 CA GLN A 53 -3.153 -9.499 -2.461 1.00 0.00 C ATOM 834 C GLN A 53 -2.220 -10.637 -2.056 1.00 0.00 C ATOM 835 O GLN A 53 -2.433 -11.789 -2.433 1.00 0.00 O ATOM 836 CB GLN A 53 -2.619 -8.806 -3.716 1.00 0.00 C ATOM 837 CG GLN A 53 -2.613 -9.700 -4.946 1.00 0.00 C ATOM 838 CD GLN A 53 -3.704 -9.336 -5.936 1.00 0.00 C ATOM 839 OE1 GLN A 53 -4.037 -8.163 -6.107 1.00 0.00 O ATOM 840 NE2 GLN A 53 -4.265 -10.344 -6.594 1.00 0.00 N ATOM 0 H GLN A 53 -2.839 -7.645 -1.529 1.00 0.00 H new ATOM 0 HA GLN A 53 -4.134 -9.922 -2.678 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.226 -7.924 -3.921 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.604 -8.457 -3.525 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.643 -9.629 -5.438 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.739 -10.738 -4.637 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.957 -11.301 -6.420 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.004 -10.161 -7.273 1.00 0.00 H new ATOM 849 N ILE A 54 -1.185 -10.306 -1.290 1.00 0.00 N ATOM 850 CA ILE A 54 -0.221 -11.297 -0.840 1.00 0.00 C ATOM 851 C ILE A 54 -0.847 -12.262 0.163 1.00 0.00 C ATOM 852 O ILE A 54 -0.804 -13.478 -0.019 1.00 0.00 O ATOM 853 CB ILE A 54 1.004 -10.626 -0.193 1.00 0.00 C ATOM 854 CG1 ILE A 54 1.465 -9.422 -1.021 1.00 0.00 C ATOM 855 CG2 ILE A 54 2.131 -11.628 -0.046 1.00 0.00 C ATOM 856 CD1 ILE A 54 1.665 -9.734 -2.489 1.00 0.00 C ATOM 0 H ILE A 54 -0.995 -9.357 -0.969 1.00 0.00 H new ATOM 0 HA ILE A 54 0.097 -11.854 -1.721 1.00 0.00 H new ATOM 0 HB ILE A 54 0.719 -10.269 0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 54 0.729 -8.623 -0.925 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.401 -9.045 -0.608 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.992 -11.142 0.413 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.803 -12.455 0.584 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.410 -12.009 -1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.991 -8.834 -3.011 1.00 0.00 H new ATOM 0 HD12 ILE A 54 2.423 -10.510 -2.596 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.726 -10.082 -2.918 1.00 0.00 H new ATOM 868 N ARG A 55 -1.426 -11.709 1.223 1.00 0.00 N ATOM 869 CA ARG A 55 -2.061 -12.518 2.258 1.00 0.00 C ATOM 870 C ARG A 55 -3.159 -13.398 1.667 1.00 0.00 C ATOM 871 O ARG A 55 -3.425 -14.493 2.163 1.00 0.00 O ATOM 872 CB ARG A 55 -2.644 -11.620 3.350 1.00 0.00 C ATOM 873 CG ARG A 55 -3.425 -10.433 2.805 1.00 0.00 C ATOM 874 CD ARG A 55 -4.823 -10.363 3.397 1.00 0.00 C ATOM 875 NE ARG A 55 -5.702 -11.393 2.849 1.00 0.00 N ATOM 876 CZ ARG A 55 -6.923 -11.649 3.311 1.00 0.00 C ATOM 877 NH1 ARG A 55 -7.413 -10.954 4.330 1.00 0.00 N ATOM 878 NH2 ARG A 55 -7.657 -12.603 2.754 1.00 0.00 N ATOM 0 H ARG A 55 -1.469 -10.703 1.389 1.00 0.00 H new ATOM 0 HA ARG A 55 -1.300 -13.164 2.695 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -3.299 -12.214 3.987 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -1.833 -11.254 3.980 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -2.888 -9.511 3.028 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -3.492 -10.509 1.720 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -4.764 -10.475 4.480 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -5.251 -9.380 3.201 1.00 0.00 H new ATOM 0 HE ARG A 55 -5.359 -11.949 2.066 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -6.853 -10.220 4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -8.350 -11.154 4.680 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -7.285 -13.141 1.971 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -8.593 -12.799 3.109 1.00 0.00 H new