USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 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+ 136:sc= -0.449 (180deg=-2.5!) USER MOD Single : A 12 MET CE :methyl -173:sc= -2.79! (180deg=-2.87) USER MOD Single : A 14 SER OG : rot 46:sc= 1.14 USER MOD Single : A 24 LYS NZ :NH3+ -159:sc= -0.0142 (180deg=-0.196) USER MOD Single : A 25 TYR OH : rot 180:sc= -2.37 USER MOD Single : A 31 MET CE :methyl -160:sc= -0.106 (180deg=-1.54) USER MOD Single : A 34 SER OG : rot -64:sc= 1.23 USER MOD Single : A 38 SER OG : rot 113:sc= 1.55 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= 0.149 X(o=0.15,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.397 K(o=-0.4,f=-2.2!) USER MOD Single : A 53 GLN : amide:sc= -0.123 K(o=-0.12,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -8.420 7.358 4.011 1.00 0.00 N ATOM 118 CA ALA A 9 -7.178 6.598 4.095 1.00 0.00 C ATOM 119 C ALA A 9 -7.459 5.112 4.294 1.00 0.00 C ATOM 120 O ALA A 9 -8.415 4.736 4.972 1.00 0.00 O ATOM 121 CB ALA A 9 -6.310 7.128 5.226 1.00 0.00 C ATOM 0 HA ALA A 9 -6.642 6.719 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.386 6.551 5.277 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.074 8.176 5.043 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.847 7.037 6.170 1.00 0.00 H new ATOM 127 N ILE A 10 -6.619 4.272 3.699 1.00 0.00 N ATOM 128 CA ILE A 10 -6.777 2.826 3.812 1.00 0.00 C ATOM 129 C ILE A 10 -5.682 2.226 4.686 1.00 0.00 C ATOM 130 O ILE A 10 -4.582 1.944 4.211 1.00 0.00 O ATOM 131 CB ILE A 10 -6.743 2.141 2.432 1.00 0.00 C ATOM 132 CG1 ILE A 10 -7.626 2.892 1.432 1.00 0.00 C ATOM 133 CG2 ILE A 10 -7.185 0.690 2.553 1.00 0.00 C ATOM 134 CD1 ILE A 10 -6.915 3.239 0.143 1.00 0.00 C ATOM 0 H ILE A 10 -5.823 4.567 3.134 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.750 2.651 4.270 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.718 2.162 2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.501 2.283 1.203 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.988 3.809 1.896 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.156 0.218 1.571 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.514 0.161 3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.201 0.651 2.945 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.600 3.770 -0.519 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.056 3.874 0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.576 2.324 -0.343 1.00 0.00 H new ATOM 146 N LYS A 11 -5.985 2.035 5.966 1.00 0.00 N ATOM 147 CA LYS A 11 -5.017 1.471 6.898 1.00 0.00 C ATOM 148 C LYS A 11 -5.200 -0.037 7.034 1.00 0.00 C ATOM 149 O LYS A 11 -5.978 -0.507 7.864 1.00 0.00 O ATOM 150 CB LYS A 11 -5.150 2.136 8.269 1.00 0.00 C ATOM 151 CG LYS A 11 -3.846 2.190 9.047 1.00 0.00 C ATOM 152 CD LYS A 11 -3.495 0.834 9.639 1.00 0.00 C ATOM 153 CE LYS A 11 -2.514 0.968 10.793 1.00 0.00 C ATOM 154 NZ LYS A 11 -1.145 1.312 10.321 1.00 0.00 N ATOM 0 H LYS A 11 -6.889 2.262 6.380 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.020 1.662 6.502 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.527 3.150 8.137 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.892 1.594 8.856 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.042 2.520 8.389 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.928 2.927 9.846 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.403 0.342 9.987 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.064 0.198 8.865 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.865 1.738 11.480 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.481 0.033 11.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.745 2.056 10.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.540 0.467 10.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.192 1.653 9.340 1.00 0.00 H new ATOM 168 N MET A 12 -4.467 -0.788 6.220 1.00 0.00 N ATOM 169 CA MET A 12 -4.532 -2.242 6.253 1.00 0.00 C ATOM 170 C MET A 12 -3.243 -2.817 6.832 1.00 0.00 C ATOM 171 O MET A 12 -3.193 -3.200 8.001 1.00 0.00 O ATOM 172 CB MET A 12 -4.781 -2.800 4.848 1.00 0.00 C ATOM 173 CG MET A 12 -4.969 -4.308 4.818 1.00 0.00 C ATOM 174 SD MET A 12 -6.707 -4.791 4.806 1.00 0.00 S ATOM 175 CE MET A 12 -7.390 -3.637 5.995 1.00 0.00 C ATOM 0 H MET A 12 -3.819 -0.411 5.528 1.00 0.00 H new ATOM 0 HA MET A 12 -5.363 -2.537 6.893 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.667 -2.323 4.428 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.941 -2.534 4.206 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.477 -4.714 3.934 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.479 -4.749 5.686 1.00 0.00 H new ATOM 0 HE1 MET A 12 -8.432 -3.890 6.191 1.00 0.00 H new ATOM 0 HE2 MET A 12 -6.822 -3.693 6.924 1.00 0.00 H new ATOM 0 HE3 MET A 12 -7.331 -2.625 5.595 1.00 0.00 H new ATOM 185 N ASP A 13 -2.197 -2.859 6.012 1.00 0.00 N ATOM 186 CA ASP A 13 -0.904 -3.369 6.449 1.00 0.00 C ATOM 187 C ASP A 13 -0.161 -2.309 7.255 1.00 0.00 C ATOM 188 O ASP A 13 0.406 -2.597 8.310 1.00 0.00 O ATOM 189 CB ASP A 13 -0.065 -3.800 5.243 1.00 0.00 C ATOM 190 CG ASP A 13 0.463 -5.214 5.382 1.00 0.00 C ATOM 191 OD1 ASP A 13 -0.306 -6.095 5.821 1.00 0.00 O ATOM 192 OD2 ASP A 13 1.646 -5.440 5.051 1.00 0.00 O ATOM 0 H ASP A 13 -2.221 -2.546 5.042 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.072 -4.238 7.085 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.670 -3.728 4.339 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.772 -3.113 5.122 1.00 0.00 H new ATOM 197 N SER A 14 -0.174 -1.078 6.749 1.00 0.00 N ATOM 198 CA SER A 14 0.493 0.039 7.413 1.00 0.00 C ATOM 199 C SER A 14 0.430 1.299 6.553 1.00 0.00 C ATOM 200 O SER A 14 1.434 1.989 6.372 1.00 0.00 O ATOM 201 CB SER A 14 1.952 -0.313 7.716 1.00 0.00 C ATOM 202 OG SER A 14 2.486 -1.174 6.726 1.00 0.00 O ATOM 0 H SER A 14 -0.641 -0.828 5.877 1.00 0.00 H new ATOM 0 HA SER A 14 -0.027 0.233 8.351 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.546 0.599 7.767 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.018 -0.792 8.693 1.00 0.00 H new ATOM 0 HG SER A 14 2.244 -0.840 5.837 1.00 0.00 H new ATOM 208 N PHE A 15 -0.754 1.595 6.024 1.00 0.00 N ATOM 209 CA PHE A 15 -0.939 2.775 5.182 1.00 0.00 C ATOM 210 C PHE A 15 -1.901 3.765 5.834 1.00 0.00 C ATOM 211 O PHE A 15 -3.048 3.434 6.124 1.00 0.00 O ATOM 212 CB PHE A 15 -1.464 2.381 3.794 1.00 0.00 C ATOM 213 CG PHE A 15 -1.297 0.924 3.460 1.00 0.00 C ATOM 214 CD1 PHE A 15 -0.067 0.302 3.605 1.00 0.00 C ATOM 215 CD2 PHE A 15 -2.370 0.178 2.999 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.088 -1.036 3.298 1.00 0.00 C ATOM 217 CE2 PHE A 15 -2.221 -1.160 2.690 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.990 -1.768 2.840 1.00 0.00 C ATOM 0 H PHE A 15 -1.597 1.037 6.162 1.00 0.00 H new ATOM 0 HA PHE A 15 0.034 3.253 5.068 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.522 2.637 3.732 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.948 2.976 3.041 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.780 0.870 3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.335 0.649 2.880 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.052 -1.509 3.416 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.066 -1.730 2.332 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.871 -2.814 2.600 1.00 0.00 H new ATOM 228 N ARG A 16 -1.427 4.983 6.057 1.00 0.00 N ATOM 229 CA ARG A 16 -2.246 6.021 6.671 1.00 0.00 C ATOM 230 C ARG A 16 -1.669 7.407 6.402 1.00 0.00 C ATOM 231 O ARG A 16 -0.559 7.720 6.834 1.00 0.00 O ATOM 232 CB ARG A 16 -2.354 5.786 8.179 1.00 0.00 C ATOM 233 CG ARG A 16 -3.599 6.394 8.804 1.00 0.00 C ATOM 234 CD ARG A 16 -3.307 6.985 10.174 1.00 0.00 C ATOM 235 NE ARG A 16 -3.817 6.143 11.253 1.00 0.00 N ATOM 236 CZ ARG A 16 -3.178 5.078 11.731 1.00 0.00 C ATOM 237 NH1 ARG A 16 -2.004 4.717 11.227 1.00 0.00 N ATOM 238 NH2 ARG A 16 -3.715 4.369 12.716 1.00 0.00 N ATOM 0 H ARG A 16 -0.479 5.277 5.822 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.240 5.972 6.227 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.348 4.713 8.372 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.473 6.203 8.667 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.993 7.171 8.149 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.372 5.630 8.894 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.231 7.113 10.292 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.756 7.976 10.244 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.718 6.386 11.665 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.587 5.257 10.469 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.519 3.900 11.598 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.617 4.640 13.107 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.225 3.553 13.082 1.00 0.00 H new ATOM 252 N ASP A 17 -2.430 8.233 5.691 1.00 0.00 N ATOM 253 CA ASP A 17 -1.995 9.588 5.367 1.00 0.00 C ATOM 254 C ASP A 17 -2.544 10.590 6.378 1.00 0.00 C ATOM 255 O ASP A 17 -3.753 10.661 6.598 1.00 0.00 O ATOM 256 CB ASP A 17 -2.454 9.968 3.957 1.00 0.00 C ATOM 257 CG ASP A 17 -1.435 10.820 3.226 1.00 0.00 C ATOM 258 OD1 ASP A 17 -0.323 10.319 2.961 1.00 0.00 O ATOM 259 OD2 ASP A 17 -1.749 11.990 2.921 1.00 0.00 O ATOM 0 H ASP A 17 -3.351 7.988 5.328 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.906 9.615 5.408 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.644 9.061 3.383 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.398 10.509 4.019 1.00 0.00 H new ATOM 264 N VAL A 18 -1.652 11.362 6.995 1.00 0.00 N ATOM 265 CA VAL A 18 -2.062 12.353 7.982 1.00 0.00 C ATOM 266 C VAL A 18 -1.451 13.716 7.678 1.00 0.00 C ATOM 267 O VAL A 18 -0.311 13.808 7.221 1.00 0.00 O ATOM 268 CB VAL A 18 -1.658 11.930 9.406 1.00 0.00 C ATOM 269 CG1 VAL A 18 -2.280 12.858 10.438 1.00 0.00 C ATOM 270 CG2 VAL A 18 -2.059 10.485 9.668 1.00 0.00 C ATOM 0 H VAL A 18 -0.647 11.320 6.829 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.148 12.423 7.926 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.574 12.005 9.492 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.982 12.542 11.438 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.938 13.878 10.263 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.366 12.820 10.354 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.765 10.204 10.679 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.139 10.382 9.562 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.560 9.833 8.951 1.00 0.00 H new ATOM 371 N LYS A 24 2.214 8.004 5.075 1.00 0.00 N ATOM 372 CA LYS A 24 3.079 7.128 4.292 1.00 0.00 C ATOM 373 C LYS A 24 2.352 5.836 3.933 1.00 0.00 C ATOM 374 O LYS A 24 1.553 5.324 4.716 1.00 0.00 O ATOM 375 CB LYS A 24 4.356 6.807 5.069 1.00 0.00 C ATOM 376 CG LYS A 24 5.386 7.923 5.034 1.00 0.00 C ATOM 377 CD LYS A 24 6.803 7.375 4.942 1.00 0.00 C ATOM 378 CE LYS A 24 7.677 7.896 6.072 1.00 0.00 C ATOM 379 NZ LYS A 24 7.790 9.380 6.047 1.00 0.00 N ATOM 0 HA LYS A 24 3.345 7.647 3.371 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.097 6.596 6.106 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.801 5.900 4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.190 8.573 4.181 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.290 8.536 5.930 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.776 6.286 4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.241 7.655 3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.261 7.580 7.028 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.671 7.455 5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.638 9.672 6.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.864 9.706 5.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.947 9.800 6.488 1.00 0.00 H new ATOM 393 N TYR A 25 2.636 5.312 2.745 1.00 0.00 N ATOM 394 CA TYR A 25 2.008 4.079 2.286 1.00 0.00 C ATOM 395 C TYR A 25 3.052 2.998 2.026 1.00 0.00 C ATOM 396 O TYR A 25 3.839 3.093 1.083 1.00 0.00 O ATOM 397 CB TYR A 25 1.199 4.333 1.014 1.00 0.00 C ATOM 398 CG TYR A 25 0.345 5.579 1.075 1.00 0.00 C ATOM 399 CD1 TYR A 25 -0.644 5.719 2.041 1.00 0.00 C ATOM 400 CD2 TYR A 25 0.527 6.614 0.168 1.00 0.00 C ATOM 401 CE1 TYR A 25 -1.428 6.857 2.100 1.00 0.00 C ATOM 402 CE2 TYR A 25 -0.251 7.754 0.220 1.00 0.00 C ATOM 403 CZ TYR A 25 -1.227 7.871 1.187 1.00 0.00 C ATOM 404 OH TYR A 25 -2.005 9.005 1.241 1.00 0.00 O ATOM 0 H TYR A 25 3.296 5.722 2.084 1.00 0.00 H new ATOM 0 HA TYR A 25 1.338 3.732 3.073 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.883 4.413 0.169 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.557 3.473 0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.803 4.926 2.757 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.290 6.526 -0.591 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.193 6.951 2.857 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.096 8.550 -0.493 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.735 9.621 0.529 1.00 0.00 H new ATOM 414 N VAL A 26 3.051 1.969 2.866 1.00 0.00 N ATOM 415 CA VAL A 26 3.993 0.864 2.729 1.00 0.00 C ATOM 416 C VAL A 26 3.408 -0.421 3.305 1.00 0.00 C ATOM 417 O VAL A 26 2.759 -0.404 4.352 1.00 0.00 O ATOM 418 CB VAL A 26 5.331 1.176 3.430 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.121 1.387 4.922 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.339 0.064 3.178 1.00 0.00 C ATOM 0 H VAL A 26 2.406 1.877 3.651 1.00 0.00 H new ATOM 0 HA VAL A 26 4.179 0.729 1.664 1.00 0.00 H new ATOM 0 HB VAL A 26 5.730 2.100 3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.078 1.606 5.397 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.439 2.222 5.079 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.696 0.484 5.361 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.277 0.302 3.680 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.948 -0.876 3.566 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.516 -0.031 2.107 1.00 0.00 H new ATOM 430 N ALA A 27 3.633 -1.534 2.614 1.00 0.00 N ATOM 431 CA ALA A 27 3.118 -2.824 3.059 1.00 0.00 C ATOM 432 C ALA A 27 4.240 -3.843 3.237 1.00 0.00 C ATOM 433 O ALA A 27 5.030 -4.079 2.324 1.00 0.00 O ATOM 434 CB ALA A 27 2.080 -3.344 2.074 1.00 0.00 C ATOM 0 H ALA A 27 4.167 -1.569 1.746 1.00 0.00 H new ATOM 0 HA ALA A 27 2.645 -2.679 4.030 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.703 -4.307 2.417 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.255 -2.635 2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.538 -3.463 1.092 1.00 0.00 H new ATOM 440 N PHE A 28 4.297 -4.447 4.420 1.00 0.00 N ATOM 441 CA PHE A 28 5.313 -5.448 4.724 1.00 0.00 C ATOM 442 C PHE A 28 4.666 -6.802 4.999 1.00 0.00 C ATOM 443 O PHE A 28 4.123 -7.032 6.079 1.00 0.00 O ATOM 444 CB PHE A 28 6.147 -5.016 5.931 1.00 0.00 C ATOM 445 CG PHE A 28 6.651 -3.604 5.842 1.00 0.00 C ATOM 446 CD1 PHE A 28 7.516 -3.227 4.828 1.00 0.00 C ATOM 447 CD2 PHE A 28 6.261 -2.656 6.772 1.00 0.00 C ATOM 448 CE1 PHE A 28 7.983 -1.929 4.743 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.723 -1.356 6.694 1.00 0.00 C ATOM 450 CZ PHE A 28 7.586 -0.992 5.678 1.00 0.00 C ATOM 0 H PHE A 28 3.649 -4.260 5.185 1.00 0.00 H new ATOM 0 HA PHE A 28 5.968 -5.541 3.858 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.545 -5.121 6.834 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.997 -5.690 6.034 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.829 -3.956 4.095 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.587 -2.936 7.568 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.657 -1.647 3.947 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.410 -0.626 7.426 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.950 0.023 5.615 1.00 0.00 H new ATOM 460 N VAL A 29 4.723 -7.695 4.015 1.00 0.00 N ATOM 461 CA VAL A 29 4.139 -9.023 4.155 1.00 0.00 C ATOM 462 C VAL A 29 5.215 -10.102 4.169 1.00 0.00 C ATOM 463 O VAL A 29 6.105 -10.115 3.319 1.00 0.00 O ATOM 464 CB VAL A 29 3.142 -9.320 3.021 1.00 0.00 C ATOM 465 CG1 VAL A 29 1.896 -8.460 3.163 1.00 0.00 C ATOM 466 CG2 VAL A 29 3.795 -9.105 1.667 1.00 0.00 C ATOM 0 H VAL A 29 5.167 -7.522 3.113 1.00 0.00 H new ATOM 0 HA VAL A 29 3.609 -9.035 5.107 1.00 0.00 H new ATOM 0 HB VAL A 29 2.842 -10.365 3.092 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.204 -8.685 2.352 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.416 -8.670 4.119 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.174 -7.407 3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.075 -9.320 0.878 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.127 -8.070 1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.652 -9.770 1.567 1.00 0.00 H new ATOM 476 N LEU A 30 5.123 -11.006 5.141 1.00 0.00 N ATOM 477 CA LEU A 30 6.087 -12.092 5.272 1.00 0.00 C ATOM 478 C LEU A 30 5.377 -13.435 5.413 1.00 0.00 C ATOM 479 O LEU A 30 4.367 -13.544 6.109 1.00 0.00 O ATOM 480 CB LEU A 30 6.992 -11.852 6.482 1.00 0.00 C ATOM 481 CG LEU A 30 6.263 -11.754 7.825 1.00 0.00 C ATOM 482 CD1 LEU A 30 6.392 -13.056 8.601 1.00 0.00 C ATOM 483 CD2 LEU A 30 6.802 -10.588 8.642 1.00 0.00 C ATOM 0 H LEU A 30 4.389 -11.007 5.850 1.00 0.00 H new ATOM 0 HA LEU A 30 6.696 -12.116 4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.720 -12.661 6.539 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.552 -10.931 6.321 1.00 0.00 H new ATOM 0 HG LEU A 30 5.206 -11.576 7.629 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.867 -12.966 9.552 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.956 -13.870 8.022 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.445 -13.266 8.786 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.272 -10.534 9.593 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.866 -10.735 8.827 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.654 -9.659 8.091 1.00 0.00 H new ATOM 495 N MET A 31 5.909 -14.454 4.747 1.00 0.00 N ATOM 496 CA MET A 31 5.324 -15.790 4.798 1.00 0.00 C ATOM 497 C MET A 31 6.372 -16.831 5.175 1.00 0.00 C ATOM 498 O MET A 31 7.496 -16.490 5.544 1.00 0.00 O ATOM 499 CB MET A 31 4.695 -16.144 3.450 1.00 0.00 C ATOM 500 CG MET A 31 3.786 -15.056 2.901 1.00 0.00 C ATOM 501 SD MET A 31 2.807 -15.615 1.492 1.00 0.00 S ATOM 502 CE MET A 31 3.787 -14.990 0.130 1.00 0.00 C ATOM 0 H MET A 31 6.744 -14.381 4.166 1.00 0.00 H new ATOM 0 HA MET A 31 4.549 -15.791 5.564 1.00 0.00 H new ATOM 0 HB2 MET A 31 5.488 -16.342 2.729 1.00 0.00 H new ATOM 0 HB3 MET A 31 4.123 -17.066 3.556 1.00 0.00 H new ATOM 0 HG2 MET A 31 3.117 -14.714 3.691 1.00 0.00 H new ATOM 0 HG3 MET A 31 4.390 -14.200 2.602 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.169 -14.932 -0.766 1.00 0.00 H new ATOM 0 HE2 MET A 31 4.162 -13.997 0.377 1.00 0.00 H new ATOM 0 HE3 MET A 31 4.627 -15.660 -0.052 1.00 0.00 H new ATOM 512 N GLY A 32 5.997 -18.101 5.082 1.00 0.00 N ATOM 513 CA GLY A 32 6.916 -19.174 5.417 1.00 0.00 C ATOM 514 C GLY A 32 7.872 -19.495 4.286 1.00 0.00 C ATOM 515 O GLY A 32 8.994 -19.944 4.522 1.00 0.00 O ATOM 0 H GLY A 32 5.072 -18.408 4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.487 -18.895 6.303 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.347 -20.068 5.672 1.00 0.00 H new ATOM 519 N GLU A 33 7.429 -19.266 3.054 1.00 0.00 N ATOM 520 CA GLU A 33 8.254 -19.535 1.883 1.00 0.00 C ATOM 521 C GLU A 33 8.259 -18.341 0.935 1.00 0.00 C ATOM 522 O GLU A 33 7.372 -18.201 0.093 1.00 0.00 O ATOM 523 CB GLU A 33 7.748 -20.779 1.150 1.00 0.00 C ATOM 524 CG GLU A 33 8.077 -22.081 1.862 1.00 0.00 C ATOM 525 CD GLU A 33 6.863 -22.712 2.515 1.00 0.00 C ATOM 526 OE1 GLU A 33 6.099 -23.401 1.807 1.00 0.00 O ATOM 527 OE2 GLU A 33 6.675 -22.516 3.733 1.00 0.00 O ATOM 0 H GLU A 33 6.503 -18.895 2.841 1.00 0.00 H new ATOM 0 HA GLU A 33 9.275 -19.712 2.223 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.667 -20.704 1.028 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.181 -20.802 0.150 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.506 -22.783 1.147 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.837 -21.894 2.621 1.00 0.00 H new ATOM 534 N SER A 34 9.263 -17.481 1.079 1.00 0.00 N ATOM 535 CA SER A 34 9.383 -16.296 0.238 1.00 0.00 C ATOM 536 C SER A 34 8.188 -15.369 0.433 1.00 0.00 C ATOM 537 O SER A 34 7.079 -15.821 0.718 1.00 0.00 O ATOM 538 CB SER A 34 9.502 -16.698 -1.235 1.00 0.00 C ATOM 539 OG SER A 34 8.225 -16.883 -1.823 1.00 0.00 O ATOM 0 H SER A 34 10.005 -17.583 1.771 1.00 0.00 H new ATOM 0 HA SER A 34 10.286 -15.761 0.532 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.048 -15.929 -1.781 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.080 -17.619 -1.317 1.00 0.00 H new ATOM 0 HG SER A 34 7.773 -17.638 -1.392 1.00 0.00 H new ATOM 545 N PHE A 35 8.421 -14.070 0.279 1.00 0.00 N ATOM 546 CA PHE A 35 7.364 -13.080 0.441 1.00 0.00 C ATOM 547 C PHE A 35 7.538 -11.935 -0.554 1.00 0.00 C ATOM 548 O PHE A 35 8.444 -11.961 -1.388 1.00 0.00 O ATOM 549 CB PHE A 35 7.360 -12.540 1.871 1.00 0.00 C ATOM 550 CG PHE A 35 8.723 -12.159 2.372 1.00 0.00 C ATOM 551 CD1 PHE A 35 9.369 -11.039 1.875 1.00 0.00 C ATOM 552 CD2 PHE A 35 9.359 -12.922 3.338 1.00 0.00 C ATOM 553 CE1 PHE A 35 10.624 -10.687 2.333 1.00 0.00 C ATOM 554 CE2 PHE A 35 10.614 -12.575 3.800 1.00 0.00 C ATOM 555 CZ PHE A 35 11.248 -11.455 3.297 1.00 0.00 C ATOM 0 H PHE A 35 9.333 -13.679 0.042 1.00 0.00 H new ATOM 0 HA PHE A 35 6.408 -13.564 0.244 1.00 0.00 H new ATOM 0 HB2 PHE A 35 6.707 -11.669 1.920 1.00 0.00 H new ATOM 0 HB3 PHE A 35 6.936 -13.294 2.534 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.886 -10.434 1.121 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.868 -13.798 3.735 1.00 0.00 H new ATOM 0 HE1 PHE A 35 11.117 -9.811 1.937 1.00 0.00 H new ATOM 0 HE2 PHE A 35 11.099 -13.178 4.553 1.00 0.00 H new ATOM 0 HZ PHE A 35 12.229 -11.181 3.657 1.00 0.00 H new ATOM 565 N LEU A 36 6.667 -10.935 -0.466 1.00 0.00 N ATOM 566 CA LEU A 36 6.731 -9.788 -1.366 1.00 0.00 C ATOM 567 C LEU A 36 7.034 -8.507 -0.595 1.00 0.00 C ATOM 568 O LEU A 36 6.365 -8.188 0.388 1.00 0.00 O ATOM 569 CB LEU A 36 5.414 -9.640 -2.132 1.00 0.00 C ATOM 570 CG LEU A 36 5.417 -10.228 -3.544 1.00 0.00 C ATOM 571 CD1 LEU A 36 6.382 -9.465 -4.438 1.00 0.00 C ATOM 572 CD2 LEU A 36 5.781 -11.705 -3.504 1.00 0.00 C ATOM 0 H LEU A 36 5.911 -10.895 0.217 1.00 0.00 H new ATOM 0 HA LEU A 36 7.539 -9.960 -2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.621 -10.119 -1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.166 -8.581 -2.197 1.00 0.00 H new ATOM 0 HG LEU A 36 4.414 -10.131 -3.960 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.371 -9.898 -5.438 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.079 -8.419 -4.491 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.389 -9.530 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.779 -12.108 -4.517 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.773 -11.824 -3.069 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.052 -12.243 -2.898 1.00 0.00 H new ATOM 584 N ARG A 37 8.048 -7.777 -1.049 1.00 0.00 N ATOM 585 CA ARG A 37 8.442 -6.530 -0.404 1.00 0.00 C ATOM 586 C ARG A 37 8.077 -5.330 -1.271 1.00 0.00 C ATOM 587 O ARG A 37 8.364 -5.306 -2.468 1.00 0.00 O ATOM 588 CB ARG A 37 9.945 -6.532 -0.121 1.00 0.00 C ATOM 589 CG ARG A 37 10.351 -5.613 1.020 1.00 0.00 C ATOM 590 CD ARG A 37 10.877 -4.281 0.507 1.00 0.00 C ATOM 591 NE ARG A 37 12.229 -4.007 0.985 1.00 0.00 N ATOM 592 CZ ARG A 37 12.506 -3.558 2.207 1.00 0.00 C ATOM 593 NH1 ARG A 37 11.528 -3.333 3.076 1.00 0.00 N ATOM 594 NH2 ARG A 37 13.764 -3.335 2.562 1.00 0.00 N ATOM 0 H ARG A 37 8.612 -8.028 -1.861 1.00 0.00 H new ATOM 0 HA ARG A 37 7.902 -6.451 0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 37 10.261 -7.549 0.113 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.477 -6.233 -1.024 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.494 -5.440 1.671 1.00 0.00 H new ATOM 0 HG3 ARG A 37 11.117 -6.099 1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.871 -4.284 -0.583 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.210 -3.480 0.827 1.00 0.00 H new ATOM 0 HE ARG A 37 13.007 -4.169 0.345 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.559 -3.504 2.809 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.746 -2.989 4.011 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.519 -3.508 1.899 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.976 -2.991 3.498 1.00 0.00 H new ATOM 608 N SER A 38 7.444 -4.333 -0.660 1.00 0.00 N ATOM 609 CA SER A 38 7.040 -3.130 -1.378 1.00 0.00 C ATOM 610 C SER A 38 7.362 -1.874 -0.568 1.00 0.00 C ATOM 611 O SER A 38 6.674 -1.561 0.403 1.00 0.00 O ATOM 612 CB SER A 38 5.543 -3.176 -1.688 1.00 0.00 C ATOM 613 OG SER A 38 5.264 -2.585 -2.945 1.00 0.00 O ATOM 0 H SER A 38 7.200 -4.335 0.330 1.00 0.00 H new ATOM 0 HA SER A 38 7.600 -3.092 -2.312 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.199 -4.210 -1.685 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.990 -2.654 -0.907 1.00 0.00 H new ATOM 0 HG SER A 38 4.953 -3.274 -3.569 1.00 0.00 H new ATOM 619 N PRO A 39 8.417 -1.132 -0.957 1.00 0.00 N ATOM 620 CA PRO A 39 8.820 0.093 -0.257 1.00 0.00 C ATOM 621 C PRO A 39 7.661 1.070 -0.087 1.00 0.00 C ATOM 622 O PRO A 39 6.523 0.769 -0.445 1.00 0.00 O ATOM 623 CB PRO A 39 9.890 0.690 -1.172 1.00 0.00 C ATOM 624 CG PRO A 39 10.443 -0.474 -1.917 1.00 0.00 C ATOM 625 CD PRO A 39 9.297 -1.429 -2.104 1.00 0.00 C ATOM 0 HA PRO A 39 9.171 -0.113 0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.463 1.428 -1.851 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.665 1.196 -0.597 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.853 -0.163 -2.878 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.255 -0.943 -1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.788 -1.266 -3.054 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.632 -2.466 -2.096 1.00 0.00 H new ATOM 633 N ALA A 40 7.960 2.244 0.462 1.00 0.00 N ATOM 634 CA ALA A 40 6.944 3.267 0.680 1.00 0.00 C ATOM 635 C ALA A 40 6.604 3.989 -0.620 1.00 0.00 C ATOM 636 O ALA A 40 7.476 4.228 -1.455 1.00 0.00 O ATOM 637 CB ALA A 40 7.416 4.261 1.729 1.00 0.00 C ATOM 0 H ALA A 40 8.897 2.510 0.764 1.00 0.00 H new ATOM 0 HA ALA A 40 6.040 2.776 1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.649 5.020 1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.603 3.739 2.667 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.335 4.738 1.390 1.00 0.00 H new ATOM 643 N PHE A 41 5.331 4.335 -0.784 1.00 0.00 N ATOM 644 CA PHE A 41 4.878 5.032 -1.982 1.00 0.00 C ATOM 645 C PHE A 41 3.913 6.160 -1.624 1.00 0.00 C ATOM 646 O PHE A 41 3.742 6.494 -0.453 1.00 0.00 O ATOM 647 CB PHE A 41 4.207 4.051 -2.946 1.00 0.00 C ATOM 648 CG PHE A 41 5.032 3.754 -4.167 1.00 0.00 C ATOM 649 CD1 PHE A 41 5.603 4.782 -4.900 1.00 0.00 C ATOM 650 CD2 PHE A 41 5.235 2.447 -4.581 1.00 0.00 C ATOM 651 CE1 PHE A 41 6.363 4.512 -6.023 1.00 0.00 C ATOM 652 CE2 PHE A 41 5.993 2.171 -5.703 1.00 0.00 C ATOM 653 CZ PHE A 41 6.558 3.204 -6.426 1.00 0.00 C ATOM 0 H PHE A 41 4.596 4.144 -0.103 1.00 0.00 H new ATOM 0 HA PHE A 41 5.749 5.468 -2.471 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.002 3.119 -2.420 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.245 4.459 -3.257 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.453 5.806 -4.591 1.00 0.00 H new ATOM 0 HD2 PHE A 41 4.796 1.635 -4.020 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.804 5.322 -6.585 1.00 0.00 H new ATOM 0 HE2 PHE A 41 6.144 1.148 -6.015 1.00 0.00 H new ATOM 0 HZ PHE A 41 7.150 2.990 -7.303 1.00 0.00 H new ATOM 663 N THR A 42 3.288 6.742 -2.643 1.00 0.00 N ATOM 664 CA THR A 42 2.342 7.834 -2.437 1.00 0.00 C ATOM 665 C THR A 42 0.947 7.458 -2.926 1.00 0.00 C ATOM 666 O THR A 42 0.190 8.313 -3.386 1.00 0.00 O ATOM 667 CB THR A 42 2.799 9.114 -3.160 1.00 0.00 C ATOM 668 OG1 THR A 42 4.205 9.310 -2.970 1.00 0.00 O ATOM 669 CG2 THR A 42 2.038 10.327 -2.645 1.00 0.00 C ATOM 0 H THR A 42 3.419 6.476 -3.619 1.00 0.00 H new ATOM 0 HA THR A 42 2.307 8.022 -1.364 1.00 0.00 H new ATOM 0 HB THR A 42 2.590 8.998 -4.224 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.487 10.125 -3.435 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.378 11.220 -3.170 1.00 0.00 H new ATOM 0 HG22 THR A 42 0.971 10.188 -2.819 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.219 10.444 -1.577 1.00 0.00 H new ATOM 677 N VAL A 43 0.613 6.176 -2.823 1.00 0.00 N ATOM 678 CA VAL A 43 -0.692 5.692 -3.255 1.00 0.00 C ATOM 679 C VAL A 43 -1.210 4.596 -2.322 1.00 0.00 C ATOM 680 O VAL A 43 -0.698 3.475 -2.325 1.00 0.00 O ATOM 681 CB VAL A 43 -0.639 5.146 -4.696 1.00 0.00 C ATOM 682 CG1 VAL A 43 0.327 3.975 -4.794 1.00 0.00 C ATOM 683 CG2 VAL A 43 -2.028 4.742 -5.169 1.00 0.00 C ATOM 0 H VAL A 43 1.227 5.455 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.373 6.543 -3.222 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.275 5.940 -5.348 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.348 3.606 -5.819 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.326 4.302 -4.505 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.000 3.177 -4.128 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.968 4.359 -6.188 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.425 3.967 -4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.687 5.610 -5.145 1.00 0.00 H new ATOM 693 N PRO A 44 -2.234 4.902 -1.505 1.00 0.00 N ATOM 694 CA PRO A 44 -2.811 3.934 -0.569 1.00 0.00 C ATOM 695 C PRO A 44 -3.731 2.926 -1.256 1.00 0.00 C ATOM 696 O PRO A 44 -4.116 1.920 -0.660 1.00 0.00 O ATOM 697 CB PRO A 44 -3.609 4.817 0.389 1.00 0.00 C ATOM 698 CG PRO A 44 -4.022 5.984 -0.437 1.00 0.00 C ATOM 699 CD PRO A 44 -2.910 6.214 -1.428 1.00 0.00 C ATOM 0 HA PRO A 44 -2.045 3.327 -0.085 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.474 4.288 0.789 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.003 5.128 1.240 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -4.964 5.785 -0.948 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.177 6.865 0.185 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.296 6.523 -2.399 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.229 6.996 -1.092 1.00 0.00 H new ATOM 707 N GLU A 45 -4.082 3.202 -2.508 1.00 0.00 N ATOM 708 CA GLU A 45 -4.959 2.318 -3.268 1.00 0.00 C ATOM 709 C GLU A 45 -4.294 0.967 -3.515 1.00 0.00 C ATOM 710 O GLU A 45 -4.762 -0.065 -3.034 1.00 0.00 O ATOM 711 CB GLU A 45 -5.342 2.967 -4.599 1.00 0.00 C ATOM 712 CG GLU A 45 -6.843 3.052 -4.825 1.00 0.00 C ATOM 713 CD GLU A 45 -7.238 4.242 -5.678 1.00 0.00 C ATOM 714 OE1 GLU A 45 -6.458 4.609 -6.582 1.00 0.00 O ATOM 715 OE2 GLU A 45 -8.327 4.806 -5.443 1.00 0.00 O ATOM 0 H GLU A 45 -3.773 4.030 -3.017 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.862 2.152 -2.681 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.920 3.971 -4.639 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.892 2.399 -5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.187 2.136 -5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.349 3.116 -3.862 1.00 0.00 H new ATOM 722 N SER A 46 -3.199 0.982 -4.269 1.00 0.00 N ATOM 723 CA SER A 46 -2.468 -0.242 -4.581 1.00 0.00 C ATOM 724 C SER A 46 -1.976 -0.927 -3.308 1.00 0.00 C ATOM 725 O SER A 46 -1.703 -2.127 -3.306 1.00 0.00 O ATOM 726 CB SER A 46 -1.283 0.067 -5.498 1.00 0.00 C ATOM 727 OG SER A 46 -1.641 -0.081 -6.862 1.00 0.00 O ATOM 0 H SER A 46 -2.798 1.828 -4.675 1.00 0.00 H new ATOM 0 HA SER A 46 -3.150 -0.920 -5.094 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.936 1.084 -5.318 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.453 -0.599 -5.262 1.00 0.00 H new ATOM 0 HG SER A 46 -0.867 0.124 -7.427 1.00 0.00 H new ATOM 733 N ALA A 47 -1.860 -0.158 -2.229 1.00 0.00 N ATOM 734 CA ALA A 47 -1.398 -0.692 -0.953 1.00 0.00 C ATOM 735 C ALA A 47 -2.266 -1.859 -0.493 1.00 0.00 C ATOM 736 O ALA A 47 -1.773 -2.969 -0.285 1.00 0.00 O ATOM 737 CB ALA A 47 -1.385 0.405 0.102 1.00 0.00 C ATOM 0 H ALA A 47 -2.080 0.838 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.383 -1.064 -1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.038 -0.006 1.050 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.715 1.205 -0.213 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.392 0.803 0.226 1.00 0.00 H new ATOM 743 N GLN A 48 -3.559 -1.601 -0.333 1.00 0.00 N ATOM 744 CA GLN A 48 -4.497 -2.628 0.106 1.00 0.00 C ATOM 745 C GLN A 48 -4.553 -3.784 -0.887 1.00 0.00 C ATOM 746 O GLN A 48 -4.689 -4.943 -0.496 1.00 0.00 O ATOM 747 CB GLN A 48 -5.893 -2.029 0.287 1.00 0.00 C ATOM 748 CG GLN A 48 -6.680 -2.651 1.429 1.00 0.00 C ATOM 749 CD GLN A 48 -7.793 -3.561 0.943 1.00 0.00 C ATOM 750 OE1 GLN A 48 -8.971 -3.218 1.027 1.00 0.00 O ATOM 751 NE2 GLN A 48 -7.420 -4.729 0.433 1.00 0.00 N ATOM 0 H GLN A 48 -3.982 -0.688 -0.501 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.146 -3.015 1.062 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.799 -0.957 0.463 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.455 -2.152 -0.639 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.002 -3.220 2.065 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.106 -1.859 2.045 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.430 -4.971 0.383 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.123 -5.384 0.091 1.00 0.00 H new ATOM 760 N ARG A 49 -4.452 -3.463 -2.172 1.00 0.00 N ATOM 761 CA ARG A 49 -4.496 -4.480 -3.220 1.00 0.00 C ATOM 762 C ARG A 49 -3.173 -5.236 -3.317 1.00 0.00 C ATOM 763 O ARG A 49 -3.125 -6.352 -3.834 1.00 0.00 O ATOM 764 CB ARG A 49 -4.830 -3.837 -4.567 1.00 0.00 C ATOM 765 CG ARG A 49 -6.322 -3.680 -4.813 1.00 0.00 C ATOM 766 CD ARG A 49 -7.004 -5.029 -4.977 1.00 0.00 C ATOM 767 NE ARG A 49 -6.439 -5.798 -6.082 1.00 0.00 N ATOM 768 CZ ARG A 49 -6.743 -5.591 -7.362 1.00 0.00 C ATOM 769 NH1 ARG A 49 -7.602 -4.638 -7.700 1.00 0.00 N ATOM 770 NH2 ARG A 49 -6.184 -6.338 -8.305 1.00 0.00 N ATOM 0 H ARG A 49 -4.339 -2.509 -2.514 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.276 -5.195 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.356 -2.857 -4.620 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.400 -4.442 -5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.774 -3.141 -3.981 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.483 -3.078 -5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.908 -5.599 -4.053 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -8.070 -4.878 -5.148 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.772 -6.537 -5.861 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.033 -4.060 -6.978 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.832 -4.483 -8.682 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.522 -7.070 -8.050 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.416 -6.180 -9.285 1.00 0.00 H new ATOM 784 N TRP A 50 -2.100 -4.623 -2.824 1.00 0.00 N ATOM 785 CA TRP A 50 -0.780 -5.243 -2.865 1.00 0.00 C ATOM 786 C TRP A 50 -0.609 -6.245 -1.727 1.00 0.00 C ATOM 787 O TRP A 50 -0.293 -7.413 -1.958 1.00 0.00 O ATOM 788 CB TRP A 50 0.309 -4.171 -2.784 1.00 0.00 C ATOM 789 CG TRP A 50 1.694 -4.716 -2.958 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.371 -5.528 -2.094 1.00 0.00 C ATOM 791 CD2 TRP A 50 2.574 -4.487 -4.065 1.00 0.00 C ATOM 792 NE1 TRP A 50 3.617 -5.818 -2.595 1.00 0.00 N ATOM 793 CE2 TRP A 50 3.766 -5.190 -3.804 1.00 0.00 C ATOM 794 CE3 TRP A 50 2.470 -3.756 -5.253 1.00 0.00 C ATOM 795 CZ2 TRP A 50 4.844 -5.184 -4.686 1.00 0.00 C ATOM 796 CZ3 TRP A 50 3.541 -3.751 -6.127 1.00 0.00 C ATOM 797 CH2 TRP A 50 4.714 -4.460 -5.840 1.00 0.00 C ATOM 0 H TRP A 50 -2.119 -3.699 -2.392 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.687 -5.779 -3.810 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.124 -3.417 -3.549 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.243 -3.668 -1.819 1.00 0.00 H new ATOM 0 HD1 TRP A 50 1.983 -5.890 -1.153 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.317 -6.405 -2.141 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.570 -3.206 -5.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.749 -5.731 -4.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.472 -3.190 -7.047 1.00 0.00 H new ATOM 0 HH2 TRP A 50 5.533 -4.435 -6.544 1.00 0.00 H new ATOM 808 N ALA A 51 -0.815 -5.781 -0.499 1.00 0.00 N ATOM 809 CA ALA A 51 -0.679 -6.636 0.675 1.00 0.00 C ATOM 810 C ALA A 51 -1.759 -7.714 0.704 1.00 0.00 C ATOM 811 O ALA A 51 -1.478 -8.878 0.988 1.00 0.00 O ATOM 812 CB ALA A 51 -0.734 -5.797 1.943 1.00 0.00 C ATOM 0 H ALA A 51 -1.077 -4.817 -0.291 1.00 0.00 H new ATOM 0 HA ALA A 51 0.289 -7.135 0.620 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.632 -6.445 2.813 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.079 -5.071 1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.689 -5.273 1.991 1.00 0.00 H new ATOM 818 N ASN A 52 -2.993 -7.318 0.414 1.00 0.00 N ATOM 819 CA ASN A 52 -4.116 -8.251 0.410 1.00 0.00 C ATOM 820 C ASN A 52 -3.869 -9.407 -0.555 1.00 0.00 C ATOM 821 O ASN A 52 -4.200 -10.555 -0.261 1.00 0.00 O ATOM 822 CB ASN A 52 -5.409 -7.525 0.032 1.00 0.00 C ATOM 823 CG ASN A 52 -6.634 -8.402 0.190 1.00 0.00 C ATOM 824 OD1 ASN A 52 -6.736 -9.464 -0.424 1.00 0.00 O ATOM 825 ND2 ASN A 52 -7.574 -7.961 1.017 1.00 0.00 N ATOM 0 H ASN A 52 -3.242 -6.357 0.178 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.215 -8.659 1.416 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.519 -6.637 0.655 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.341 -7.183 -1.001 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.422 -8.509 1.164 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -7.448 -7.075 1.506 1.00 0.00 H new ATOM 832 N GLN A 53 -3.287 -9.095 -1.708 1.00 0.00 N ATOM 833 CA GLN A 53 -2.997 -10.107 -2.718 1.00 0.00 C ATOM 834 C GLN A 53 -2.079 -11.192 -2.160 1.00 0.00 C ATOM 835 O GLN A 53 -2.382 -12.382 -2.252 1.00 0.00 O ATOM 836 CB GLN A 53 -2.356 -9.458 -3.948 1.00 0.00 C ATOM 837 CG GLN A 53 -3.176 -9.622 -5.218 1.00 0.00 C ATOM 838 CD GLN A 53 -2.511 -10.536 -6.229 1.00 0.00 C ATOM 839 OE1 GLN A 53 -1.291 -10.516 -6.393 1.00 0.00 O ATOM 840 NE2 GLN A 53 -3.312 -11.345 -6.913 1.00 0.00 N ATOM 0 H GLN A 53 -3.007 -8.149 -1.967 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.938 -10.573 -3.010 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.211 -8.395 -3.754 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.368 -9.892 -4.104 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.157 -10.022 -4.963 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.338 -8.643 -5.670 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.318 -11.328 -6.745 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.921 -11.983 -7.606 1.00 0.00 H new ATOM 849 N ILE A 54 -0.955 -10.774 -1.586 1.00 0.00 N ATOM 850 CA ILE A 54 0.007 -11.702 -1.018 1.00 0.00 C ATOM 851 C ILE A 54 -0.626 -12.555 0.077 1.00 0.00 C ATOM 852 O ILE A 54 -0.415 -13.767 0.133 1.00 0.00 O ATOM 853 CB ILE A 54 1.218 -10.949 -0.438 1.00 0.00 C ATOM 854 CG1 ILE A 54 1.788 -9.972 -1.469 1.00 0.00 C ATOM 855 CG2 ILE A 54 2.284 -11.930 0.008 1.00 0.00 C ATOM 856 CD1 ILE A 54 2.126 -10.618 -2.796 1.00 0.00 C ATOM 0 H ILE A 54 -0.690 -9.792 -1.504 1.00 0.00 H new ATOM 0 HA ILE A 54 0.340 -12.355 -1.825 1.00 0.00 H new ATOM 0 HB ILE A 54 0.886 -10.378 0.429 1.00 0.00 H new ATOM 0 HG12 ILE A 54 1.066 -9.173 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.686 -9.509 -1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 54 3.134 -11.383 0.416 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.875 -12.589 0.774 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.611 -12.525 -0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 54 2.524 -9.865 -3.476 1.00 0.00 H new ATOM 0 HD12 ILE A 54 2.871 -11.398 -2.641 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.226 -11.056 -3.227 1.00 0.00 H new ATOM 868 N ARG A 55 -1.402 -11.916 0.946 1.00 0.00 N ATOM 869 CA ARG A 55 -2.065 -12.616 2.042 1.00 0.00 C ATOM 870 C ARG A 55 -2.928 -13.762 1.519 1.00 0.00 C ATOM 871 O ARG A 55 -2.976 -14.838 2.115 1.00 0.00 O ATOM 872 CB ARG A 55 -2.923 -11.641 2.853 1.00 0.00 C ATOM 873 CG ARG A 55 -2.480 -11.500 4.300 1.00 0.00 C ATOM 874 CD ARG A 55 -2.817 -12.742 5.110 1.00 0.00 C ATOM 875 NE ARG A 55 -2.684 -12.510 6.545 1.00 0.00 N ATOM 876 CZ ARG A 55 -3.232 -13.290 7.476 1.00 0.00 C ATOM 877 NH1 ARG A 55 -3.949 -14.351 7.126 1.00 0.00 N ATOM 878 NH2 ARG A 55 -3.061 -13.007 8.761 1.00 0.00 N ATOM 0 H ARG A 55 -1.588 -10.914 0.913 1.00 0.00 H new ATOM 0 HA ARG A 55 -1.295 -13.036 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -2.895 -10.661 2.376 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -3.960 -11.977 2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.405 -11.321 4.337 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -2.963 -10.631 4.746 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -3.837 -13.056 4.886 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -2.160 -13.559 4.812 1.00 0.00 H new ATOM 0 HE ARG A 55 -2.140 -11.704 6.853 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -4.083 -14.573 6.140 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -4.366 -14.944 7.844 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -2.511 -12.193 9.035 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -3.480 -13.603 9.475 1.00 0.00 H new