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 Set 1.1: A 48 GLN : amide:sc= -1.62 K(o=-1.9,f=-5.1!) USER MOD Set 1.2: A 52 ASN : amide:sc= -0.31 K(o=-1.9,f=-3.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -143:sc= -0.2 (180deg=-1.48) USER MOD Single : A 14 SER OG : rot 29:sc= 1.24 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot -165:sc= -3.18 USER MOD Single : A 31 MET CE :methyl -174:sc= -0.229 (180deg=-0.259) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 92:sc= 2.06 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 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -8.509 7.010 3.205 1.00 0.00 N ATOM 118 CA ALA A 9 -7.382 6.086 3.179 1.00 0.00 C ATOM 119 C ALA A 9 -7.790 4.716 3.709 1.00 0.00 C ATOM 120 O ALA A 9 -8.941 4.506 4.092 1.00 0.00 O ATOM 121 CB ALA A 9 -6.221 6.643 3.989 1.00 0.00 C ATOM 0 HA ALA A 9 -7.062 5.969 2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.387 5.941 3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.907 7.597 3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.536 6.790 5.022 1.00 0.00 H new ATOM 127 N ILE A 10 -6.840 3.786 3.731 1.00 0.00 N ATOM 128 CA ILE A 10 -7.107 2.436 4.217 1.00 0.00 C ATOM 129 C ILE A 10 -6.010 1.978 5.171 1.00 0.00 C ATOM 130 O ILE A 10 -5.011 1.401 4.747 1.00 0.00 O ATOM 131 CB ILE A 10 -7.209 1.426 3.056 1.00 0.00 C ATOM 132 CG1 ILE A 10 -8.191 1.923 1.993 1.00 0.00 C ATOM 133 CG2 ILE A 10 -7.635 0.061 3.576 1.00 0.00 C ATOM 134 CD1 ILE A 10 -7.785 1.561 0.581 1.00 0.00 C ATOM 0 H ILE A 10 -5.881 3.941 3.419 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.062 2.471 4.742 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.225 1.331 2.596 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.177 1.506 2.197 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.281 3.007 2.071 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.702 -0.640 2.744 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.900 -0.299 4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.608 0.144 4.061 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.526 1.945 -0.120 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.813 2.000 0.358 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.723 0.477 0.487 1.00 0.00 H new ATOM 146 N LYS A 11 -6.201 2.238 6.461 1.00 0.00 N ATOM 147 CA LYS A 11 -5.221 1.852 7.469 1.00 0.00 C ATOM 148 C LYS A 11 -5.485 0.442 7.987 1.00 0.00 C ATOM 149 O LYS A 11 -6.254 0.248 8.927 1.00 0.00 O ATOM 150 CB LYS A 11 -5.240 2.846 8.633 1.00 0.00 C ATOM 151 CG LYS A 11 -3.940 2.884 9.422 1.00 0.00 C ATOM 152 CD LYS A 11 -4.155 2.484 10.874 1.00 0.00 C ATOM 153 CE LYS A 11 -3.365 3.374 11.821 1.00 0.00 C ATOM 154 NZ LYS A 11 -3.357 2.838 13.211 1.00 0.00 N ATOM 0 H LYS A 11 -7.024 2.713 6.832 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.237 1.864 7.000 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.449 3.843 8.245 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.057 2.588 9.307 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.215 2.212 8.962 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.517 3.888 9.379 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.216 2.545 11.116 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.855 1.445 11.014 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.340 3.467 11.462 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.795 4.376 11.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.808 3.473 13.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.333 2.773 13.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.924 1.893 13.216 1.00 0.00 H new ATOM 168 N MET A 12 -4.834 -0.538 7.368 1.00 0.00 N ATOM 169 CA MET A 12 -4.991 -1.932 7.770 1.00 0.00 C ATOM 170 C MET A 12 -3.722 -2.442 8.448 1.00 0.00 C ATOM 171 O MET A 12 -3.647 -2.508 9.675 1.00 0.00 O ATOM 172 CB MET A 12 -5.327 -2.801 6.555 1.00 0.00 C ATOM 173 CG MET A 12 -6.715 -2.549 5.990 1.00 0.00 C ATOM 174 SD MET A 12 -8.018 -2.788 7.213 1.00 0.00 S ATOM 175 CE MET A 12 -8.698 -1.133 7.313 1.00 0.00 C ATOM 0 H MET A 12 -4.194 -0.393 6.587 1.00 0.00 H new ATOM 0 HA MET A 12 -5.813 -1.993 8.484 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.588 -2.620 5.774 1.00 0.00 H new ATOM 0 HB3 MET A 12 -5.244 -3.851 6.836 1.00 0.00 H new ATOM 0 HG2 MET A 12 -6.767 -1.531 5.605 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.887 -3.218 5.147 1.00 0.00 H new ATOM 0 HE1 MET A 12 -8.981 -0.917 8.343 1.00 0.00 H new ATOM 0 HE2 MET A 12 -7.950 -0.412 6.983 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.577 -1.062 6.673 1.00 0.00 H new ATOM 185 N ASP A 13 -2.725 -2.796 7.642 1.00 0.00 N ATOM 186 CA ASP A 13 -1.459 -3.293 8.166 1.00 0.00 C ATOM 187 C ASP A 13 -0.584 -2.141 8.650 1.00 0.00 C ATOM 188 O ASP A 13 -0.114 -2.139 9.788 1.00 0.00 O ATOM 189 CB ASP A 13 -0.719 -4.096 7.094 1.00 0.00 C ATOM 190 CG ASP A 13 -1.092 -5.565 7.111 1.00 0.00 C ATOM 191 OD1 ASP A 13 -1.014 -6.186 8.192 1.00 0.00 O ATOM 192 OD2 ASP A 13 -1.464 -6.095 6.042 1.00 0.00 O ATOM 0 H ASP A 13 -2.770 -2.748 6.624 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.674 -3.945 9.013 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.943 -3.679 6.112 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.356 -3.995 7.246 1.00 0.00 H new ATOM 197 N SER A 14 -0.368 -1.164 7.775 1.00 0.00 N ATOM 198 CA SER A 14 0.450 -0.004 8.107 1.00 0.00 C ATOM 199 C SER A 14 0.348 1.060 7.018 1.00 0.00 C ATOM 200 O SER A 14 1.360 1.573 6.538 1.00 0.00 O ATOM 201 CB SER A 14 1.910 -0.422 8.297 1.00 0.00 C ATOM 202 OG SER A 14 2.164 -0.791 9.642 1.00 0.00 O ATOM 0 H SER A 14 -0.749 -1.153 6.829 1.00 0.00 H new ATOM 0 HA SER A 14 0.078 0.420 9.040 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.141 -1.258 7.637 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.567 0.400 8.012 1.00 0.00 H new ATOM 0 HG SER A 14 1.342 -1.139 10.047 1.00 0.00 H new ATOM 208 N PHE A 15 -0.881 1.388 6.632 1.00 0.00 N ATOM 209 CA PHE A 15 -1.117 2.390 5.598 1.00 0.00 C ATOM 210 C PHE A 15 -1.871 3.589 6.169 1.00 0.00 C ATOM 211 O PHE A 15 -2.974 3.450 6.691 1.00 0.00 O ATOM 212 CB PHE A 15 -1.915 1.772 4.449 1.00 0.00 C ATOM 213 CG PHE A 15 -1.356 0.467 3.958 1.00 0.00 C ATOM 214 CD1 PHE A 15 -0.086 0.402 3.409 1.00 0.00 C ATOM 215 CD2 PHE A 15 -2.105 -0.696 4.046 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.427 -0.799 2.956 1.00 0.00 C ATOM 217 CE2 PHE A 15 -1.597 -1.900 3.594 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.330 -1.951 3.049 1.00 0.00 C ATOM 0 H PHE A 15 -1.729 0.975 7.020 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.153 2.735 5.224 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.943 1.617 4.775 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.947 2.478 3.619 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.510 1.300 3.334 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.097 -0.661 4.472 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.419 -0.837 2.530 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.191 -2.799 3.667 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.069 -2.890 2.696 1.00 0.00 H new ATOM 228 N ARG A 16 -1.271 4.769 6.065 1.00 0.00 N ATOM 229 CA ARG A 16 -1.897 5.985 6.574 1.00 0.00 C ATOM 230 C ARG A 16 -1.262 7.240 5.976 1.00 0.00 C ATOM 231 O ARG A 16 -0.071 7.488 6.158 1.00 0.00 O ATOM 232 CB ARG A 16 -1.799 6.029 8.101 1.00 0.00 C ATOM 233 CG ARG A 16 -3.099 6.426 8.782 1.00 0.00 C ATOM 234 CD ARG A 16 -3.499 7.850 8.432 1.00 0.00 C ATOM 235 NE ARG A 16 -4.704 8.271 9.141 1.00 0.00 N ATOM 236 CZ ARG A 16 -5.456 9.308 8.776 1.00 0.00 C ATOM 237 NH1 ARG A 16 -5.132 10.028 7.709 1.00 0.00 N ATOM 238 NH2 ARG A 16 -6.534 9.623 9.479 1.00 0.00 N ATOM 0 H ARG A 16 -0.357 4.910 5.635 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.946 5.966 6.277 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.492 5.049 8.466 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.019 6.734 8.387 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.892 5.740 8.483 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.988 6.333 9.862 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.680 8.527 8.676 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.666 7.926 7.357 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.987 7.740 9.964 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.304 9.788 7.164 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.711 10.821 7.434 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.787 9.072 10.299 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.111 10.417 9.200 1.00 0.00 H new ATOM 252 N ASP A 17 -2.067 8.038 5.280 1.00 0.00 N ATOM 253 CA ASP A 17 -1.581 9.277 4.679 1.00 0.00 C ATOM 254 C ASP A 17 -2.241 10.484 5.342 1.00 0.00 C ATOM 255 O ASP A 17 -3.463 10.530 5.485 1.00 0.00 O ATOM 256 CB ASP A 17 -1.855 9.289 3.173 1.00 0.00 C ATOM 257 CG ASP A 17 -1.411 10.579 2.510 1.00 0.00 C ATOM 258 OD1 ASP A 17 -2.095 11.608 2.697 1.00 0.00 O ATOM 259 OD2 ASP A 17 -0.382 10.561 1.804 1.00 0.00 O ATOM 0 H ASP A 17 -3.056 7.850 5.118 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.504 9.334 4.837 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.340 8.449 2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.921 9.144 3.000 1.00 0.00 H new ATOM 264 N VAL A 18 -1.430 11.456 5.752 1.00 0.00 N ATOM 265 CA VAL A 18 -1.947 12.653 6.405 1.00 0.00 C ATOM 266 C VAL A 18 -1.289 13.911 5.852 1.00 0.00 C ATOM 267 O VAL A 18 -0.137 13.881 5.418 1.00 0.00 O ATOM 268 CB VAL A 18 -1.731 12.605 7.930 1.00 0.00 C ATOM 269 CG1 VAL A 18 -2.528 13.703 8.616 1.00 0.00 C ATOM 270 CG2 VAL A 18 -2.108 11.239 8.482 1.00 0.00 C ATOM 0 H VAL A 18 -0.416 11.438 5.644 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.017 12.683 6.198 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.673 12.773 8.133 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.363 13.654 9.692 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.204 14.675 8.243 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.589 13.569 8.405 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.948 11.226 9.560 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.158 11.037 8.268 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.489 10.474 8.014 1.00 0.00 H new ATOM 371 N LYS A 24 2.673 8.204 3.634 1.00 0.00 N ATOM 372 CA LYS A 24 3.517 7.068 3.288 1.00 0.00 C ATOM 373 C LYS A 24 2.700 5.781 3.268 1.00 0.00 C ATOM 374 O LYS A 24 1.746 5.630 4.033 1.00 0.00 O ATOM 375 CB LYS A 24 4.673 6.937 4.281 1.00 0.00 C ATOM 376 CG LYS A 24 4.225 6.870 5.732 1.00 0.00 C ATOM 377 CD LYS A 24 4.025 5.434 6.190 1.00 0.00 C ATOM 378 CE LYS A 24 5.320 4.640 6.117 1.00 0.00 C ATOM 379 NZ LYS A 24 5.509 3.774 7.314 1.00 0.00 N ATOM 0 HA LYS A 24 3.927 7.239 2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.244 6.039 4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.346 7.785 4.156 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.968 7.354 6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.294 7.424 5.852 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.650 5.426 7.213 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.268 4.955 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.317 4.022 5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.162 5.326 6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.403 3.250 7.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.538 4.365 8.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.719 3.102 7.384 1.00 0.00 H new ATOM 393 N TYR A 25 3.072 4.860 2.390 1.00 0.00 N ATOM 394 CA TYR A 25 2.365 3.592 2.274 1.00 0.00 C ATOM 395 C TYR A 25 3.330 2.451 1.979 1.00 0.00 C ATOM 396 O TYR A 25 3.905 2.373 0.894 1.00 0.00 O ATOM 397 CB TYR A 25 1.303 3.683 1.179 1.00 0.00 C ATOM 398 CG TYR A 25 0.131 4.556 1.561 1.00 0.00 C ATOM 399 CD1 TYR A 25 -0.610 4.285 2.702 1.00 0.00 C ATOM 400 CD2 TYR A 25 -0.233 5.648 0.785 1.00 0.00 C ATOM 401 CE1 TYR A 25 -1.683 5.077 3.061 1.00 0.00 C ATOM 402 CE2 TYR A 25 -1.304 6.447 1.137 1.00 0.00 C ATOM 403 CZ TYR A 25 -2.026 6.157 2.276 1.00 0.00 C ATOM 404 OH TYR A 25 -3.095 6.948 2.634 1.00 0.00 O ATOM 0 H TYR A 25 3.858 4.967 1.749 1.00 0.00 H new ATOM 0 HA TYR A 25 1.878 3.384 3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.759 4.075 0.270 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.942 2.681 0.947 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.343 3.440 3.320 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.330 5.877 -0.108 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.250 4.851 3.952 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.574 7.294 0.524 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.355 7.510 1.874 1.00 0.00 H new ATOM 414 N VAL A 26 3.502 1.568 2.957 1.00 0.00 N ATOM 415 CA VAL A 26 4.397 0.428 2.812 1.00 0.00 C ATOM 416 C VAL A 26 3.767 -0.834 3.391 1.00 0.00 C ATOM 417 O VAL A 26 3.259 -0.828 4.513 1.00 0.00 O ATOM 418 CB VAL A 26 5.749 0.690 3.506 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.547 0.948 4.991 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.708 -0.471 3.281 1.00 0.00 C ATOM 0 H VAL A 26 3.032 1.621 3.860 1.00 0.00 H new ATOM 0 HA VAL A 26 4.570 0.285 1.745 1.00 0.00 H new ATOM 0 HB VAL A 26 6.193 1.582 3.063 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.512 1.131 5.463 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.907 1.820 5.125 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.077 0.079 5.451 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.655 -0.263 3.780 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.276 -1.384 3.689 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.881 -0.598 2.212 1.00 0.00 H new ATOM 430 N ALA A 27 3.795 -1.914 2.617 1.00 0.00 N ATOM 431 CA ALA A 27 3.221 -3.181 3.052 1.00 0.00 C ATOM 432 C ALA A 27 4.303 -4.204 3.380 1.00 0.00 C ATOM 433 O ALA A 27 5.340 -4.261 2.719 1.00 0.00 O ATOM 434 CB ALA A 27 2.285 -3.726 1.984 1.00 0.00 C ATOM 0 H ALA A 27 4.209 -1.937 1.685 1.00 0.00 H new ATOM 0 HA ALA A 27 2.654 -2.995 3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.862 -4.673 2.320 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.481 -3.012 1.806 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.841 -3.884 1.060 1.00 0.00 H new ATOM 440 N PHE A 28 4.047 -5.015 4.401 1.00 0.00 N ATOM 441 CA PHE A 28 4.989 -6.046 4.820 1.00 0.00 C ATOM 442 C PHE A 28 4.290 -7.396 4.930 1.00 0.00 C ATOM 443 O PHE A 28 3.585 -7.662 5.905 1.00 0.00 O ATOM 444 CB PHE A 28 5.625 -5.679 6.163 1.00 0.00 C ATOM 445 CG PHE A 28 6.002 -4.229 6.278 1.00 0.00 C ATOM 446 CD1 PHE A 28 7.248 -3.788 5.859 1.00 0.00 C ATOM 447 CD2 PHE A 28 5.112 -3.308 6.807 1.00 0.00 C ATOM 448 CE1 PHE A 28 7.597 -2.455 5.966 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.456 -1.974 6.916 1.00 0.00 C ATOM 450 CZ PHE A 28 6.701 -1.547 6.495 1.00 0.00 C ATOM 0 H PHE A 28 3.192 -4.978 4.955 1.00 0.00 H new ATOM 0 HA PHE A 28 5.773 -6.116 4.066 1.00 0.00 H new ATOM 0 HB2 PHE A 28 4.930 -5.929 6.964 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.516 -6.290 6.312 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.953 -4.493 5.445 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.138 -3.637 7.138 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.570 -2.123 5.636 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.753 -1.266 7.330 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.973 -0.505 6.580 1.00 0.00 H new ATOM 460 N VAL A 29 4.485 -8.246 3.927 1.00 0.00 N ATOM 461 CA VAL A 29 3.865 -9.566 3.917 1.00 0.00 C ATOM 462 C VAL A 29 4.887 -10.661 4.203 1.00 0.00 C ATOM 463 O VAL A 29 5.808 -10.884 3.419 1.00 0.00 O ATOM 464 CB VAL A 29 3.177 -9.859 2.570 1.00 0.00 C ATOM 465 CG1 VAL A 29 1.815 -9.187 2.505 1.00 0.00 C ATOM 466 CG2 VAL A 29 4.053 -9.416 1.411 1.00 0.00 C ATOM 0 H VAL A 29 5.066 -8.045 3.113 1.00 0.00 H new ATOM 0 HA VAL A 29 3.113 -9.562 4.706 1.00 0.00 H new ATOM 0 HB VAL A 29 3.029 -10.936 2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.346 -9.407 1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.185 -9.563 3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.936 -8.109 2.611 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.548 -9.632 0.470 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.240 -8.345 1.485 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.001 -9.953 1.446 1.00 0.00 H new ATOM 476 N LEU A 30 4.714 -11.341 5.332 1.00 0.00 N ATOM 477 CA LEU A 30 5.620 -12.415 5.725 1.00 0.00 C ATOM 478 C LEU A 30 5.346 -13.681 4.921 1.00 0.00 C ATOM 479 O LEU A 30 4.192 -14.038 4.678 1.00 0.00 O ATOM 480 CB LEU A 30 5.478 -12.706 7.219 1.00 0.00 C ATOM 481 CG LEU A 30 5.727 -11.509 8.139 1.00 0.00 C ATOM 482 CD1 LEU A 30 4.753 -11.519 9.307 1.00 0.00 C ATOM 483 CD2 LEU A 30 7.163 -11.515 8.642 1.00 0.00 C ATOM 0 H LEU A 30 3.955 -11.168 5.991 1.00 0.00 H new ATOM 0 HA LEU A 30 6.640 -12.090 5.519 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.473 -13.085 7.406 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.174 -13.501 7.486 1.00 0.00 H new ATOM 0 HG LEU A 30 5.565 -10.596 7.566 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.946 -10.660 9.949 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.732 -11.467 8.930 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.882 -12.437 9.880 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.323 -10.657 9.295 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.350 -12.434 9.198 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.846 -11.458 7.794 1.00 0.00 H new ATOM 495 N MET A 31 6.413 -14.358 4.511 1.00 0.00 N ATOM 496 CA MET A 31 6.288 -15.587 3.734 1.00 0.00 C ATOM 497 C MET A 31 7.301 -16.629 4.200 1.00 0.00 C ATOM 498 O MET A 31 7.825 -17.402 3.398 1.00 0.00 O ATOM 499 CB MET A 31 6.484 -15.296 2.245 1.00 0.00 C ATOM 500 CG MET A 31 5.192 -14.963 1.516 1.00 0.00 C ATOM 501 SD MET A 31 5.120 -15.688 -0.134 1.00 0.00 S ATOM 502 CE MET A 31 3.883 -14.647 -0.906 1.00 0.00 C ATOM 0 H MET A 31 7.374 -14.077 4.703 1.00 0.00 H new ATOM 0 HA MET A 31 5.286 -15.986 3.889 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.179 -14.464 2.134 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.946 -16.162 1.772 1.00 0.00 H new ATOM 0 HG2 MET A 31 4.346 -15.320 2.103 1.00 0.00 H new ATOM 0 HG3 MET A 31 5.092 -13.880 1.438 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.648 -15.035 -1.897 1.00 0.00 H new ATOM 0 HE2 MET A 31 2.980 -14.641 -0.296 1.00 0.00 H new ATOM 0 HE3 MET A 31 4.267 -13.631 -0.996 1.00 0.00 H new ATOM 512 N GLY A 32 7.573 -16.643 5.501 1.00 0.00 N ATOM 513 CA GLY A 32 8.522 -17.593 6.049 1.00 0.00 C ATOM 514 C GLY A 32 9.959 -17.145 5.872 1.00 0.00 C ATOM 515 O GLY A 32 10.407 -16.202 6.525 1.00 0.00 O ATOM 0 H GLY A 32 7.153 -16.013 6.185 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.317 -17.735 7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.384 -18.560 5.565 1.00 0.00 H new ATOM 519 N GLU A 33 10.682 -17.819 4.985 1.00 0.00 N ATOM 520 CA GLU A 33 12.077 -17.482 4.721 1.00 0.00 C ATOM 521 C GLU A 33 12.178 -16.224 3.867 1.00 0.00 C ATOM 522 O GLU A 33 13.129 -15.452 3.990 1.00 0.00 O ATOM 523 CB GLU A 33 12.781 -18.646 4.022 1.00 0.00 C ATOM 524 CG GLU A 33 12.035 -19.164 2.803 1.00 0.00 C ATOM 525 CD GLU A 33 11.638 -20.621 2.934 1.00 0.00 C ATOM 526 OE1 GLU A 33 10.618 -20.900 3.597 1.00 0.00 O ATOM 527 OE2 GLU A 33 12.348 -21.483 2.373 1.00 0.00 O ATOM 0 H GLU A 33 10.326 -18.602 4.436 1.00 0.00 H new ATOM 0 HA GLU A 33 12.567 -17.292 5.676 1.00 0.00 H new ATOM 0 HB2 GLU A 33 13.778 -18.327 3.719 1.00 0.00 H new ATOM 0 HB3 GLU A 33 12.909 -19.462 4.733 1.00 0.00 H new ATOM 0 HG2 GLU A 33 11.141 -18.561 2.646 1.00 0.00 H new ATOM 0 HG3 GLU A 33 12.661 -19.041 1.920 1.00 0.00 H new ATOM 534 N SER A 34 11.191 -16.024 3.000 1.00 0.00 N ATOM 535 CA SER A 34 11.166 -14.860 2.123 1.00 0.00 C ATOM 536 C SER A 34 9.939 -13.997 2.401 1.00 0.00 C ATOM 537 O SER A 34 9.155 -14.288 3.305 1.00 0.00 O ATOM 538 CB SER A 34 11.174 -15.299 0.658 1.00 0.00 C ATOM 539 OG SER A 34 12.496 -15.535 0.203 1.00 0.00 O ATOM 0 H SER A 34 10.397 -16.654 2.886 1.00 0.00 H new ATOM 0 HA SER A 34 12.058 -14.267 2.322 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.579 -16.205 0.544 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.706 -14.531 0.042 1.00 0.00 H new ATOM 0 HG SER A 34 12.474 -15.816 -0.736 1.00 0.00 H new ATOM 545 N PHE A 35 9.777 -12.935 1.618 1.00 0.00 N ATOM 546 CA PHE A 35 8.646 -12.029 1.781 1.00 0.00 C ATOM 547 C PHE A 35 8.657 -10.947 0.706 1.00 0.00 C ATOM 548 O PHE A 35 9.699 -10.363 0.413 1.00 0.00 O ATOM 549 CB PHE A 35 8.679 -11.385 3.168 1.00 0.00 C ATOM 550 CG PHE A 35 10.036 -10.878 3.564 1.00 0.00 C ATOM 551 CD1 PHE A 35 10.541 -9.711 3.012 1.00 0.00 C ATOM 552 CD2 PHE A 35 10.807 -11.567 4.486 1.00 0.00 C ATOM 553 CE1 PHE A 35 11.789 -9.240 3.374 1.00 0.00 C ATOM 554 CE2 PHE A 35 12.055 -11.101 4.851 1.00 0.00 C ATOM 555 CZ PHE A 35 12.548 -9.937 4.294 1.00 0.00 C ATOM 0 H PHE A 35 10.415 -12.681 0.864 1.00 0.00 H new ATOM 0 HA PHE A 35 7.729 -12.609 1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.970 -10.557 3.192 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.343 -12.114 3.906 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.952 -9.163 2.291 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.428 -12.478 4.924 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.170 -8.328 2.938 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.645 -11.647 5.572 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.525 -9.573 4.577 1.00 0.00 H new ATOM 565 N LEU A 36 7.491 -10.684 0.124 1.00 0.00 N ATOM 566 CA LEU A 36 7.374 -9.669 -0.915 1.00 0.00 C ATOM 567 C LEU A 36 7.622 -8.278 -0.342 1.00 0.00 C ATOM 568 O LEU A 36 6.913 -7.829 0.560 1.00 0.00 O ATOM 569 CB LEU A 36 5.991 -9.733 -1.570 1.00 0.00 C ATOM 570 CG LEU A 36 5.958 -10.418 -2.940 1.00 0.00 C ATOM 571 CD1 LEU A 36 5.242 -11.758 -2.853 1.00 0.00 C ATOM 572 CD2 LEU A 36 5.290 -9.522 -3.975 1.00 0.00 C ATOM 0 H LEU A 36 6.618 -11.158 0.354 1.00 0.00 H new ATOM 0 HA LEU A 36 8.131 -9.869 -1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.312 -10.260 -0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.609 -8.718 -1.678 1.00 0.00 H new ATOM 0 HG LEU A 36 6.986 -10.597 -3.255 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.229 -12.228 -3.836 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.765 -12.405 -2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.218 -11.602 -2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.277 -10.028 -4.940 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.267 -9.307 -3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.846 -8.589 -4.062 1.00 0.00 H new ATOM 584 N ARG A 37 8.639 -7.602 -0.869 1.00 0.00 N ATOM 585 CA ARG A 37 8.989 -6.264 -0.411 1.00 0.00 C ATOM 586 C ARG A 37 8.130 -5.207 -1.097 1.00 0.00 C ATOM 587 O ARG A 37 7.949 -5.233 -2.315 1.00 0.00 O ATOM 588 CB ARG A 37 10.469 -5.984 -0.676 1.00 0.00 C ATOM 589 CG ARG A 37 11.097 -5.027 0.326 1.00 0.00 C ATOM 590 CD ARG A 37 12.212 -5.695 1.114 1.00 0.00 C ATOM 591 NE ARG A 37 12.572 -4.930 2.305 1.00 0.00 N ATOM 592 CZ ARG A 37 13.716 -5.087 2.968 1.00 0.00 C ATOM 593 NH1 ARG A 37 14.612 -5.976 2.559 1.00 0.00 N ATOM 594 NH2 ARG A 37 13.964 -4.352 4.043 1.00 0.00 N ATOM 0 H ARG A 37 9.235 -7.961 -1.615 1.00 0.00 H new ATOM 0 HA ARG A 37 8.801 -6.216 0.662 1.00 0.00 H new ATOM 0 HB2 ARG A 37 11.017 -6.926 -0.659 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.578 -5.570 -1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 37 11.492 -4.157 -0.199 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.332 -4.664 1.013 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.899 -6.697 1.407 1.00 0.00 H new ATOM 0 HD3 ARG A 37 13.089 -5.809 0.477 1.00 0.00 H new ATOM 0 HE ARG A 37 11.909 -4.235 2.649 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.426 -6.544 1.732 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.486 -6.091 3.071 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.279 -3.667 4.362 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.840 -4.472 4.552 1.00 0.00 H new ATOM 608 N SER A 38 7.606 -4.277 -0.307 1.00 0.00 N ATOM 609 CA SER A 38 6.769 -3.206 -0.834 1.00 0.00 C ATOM 610 C SER A 38 7.299 -1.843 -0.394 1.00 0.00 C ATOM 611 O SER A 38 7.039 -1.403 0.726 1.00 0.00 O ATOM 612 CB SER A 38 5.325 -3.381 -0.360 1.00 0.00 C ATOM 613 OG SER A 38 4.462 -2.462 -1.005 1.00 0.00 O ATOM 0 H SER A 38 7.746 -4.243 0.703 1.00 0.00 H new ATOM 0 HA SER A 38 6.795 -3.255 -1.923 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.993 -4.399 -0.562 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.273 -3.237 0.719 1.00 0.00 H new ATOM 0 HG SER A 38 4.086 -2.876 -1.810 1.00 0.00 H new ATOM 619 N PRO A 39 8.054 -1.150 -1.268 1.00 0.00 N ATOM 620 CA PRO A 39 8.616 0.166 -0.948 1.00 0.00 C ATOM 621 C PRO A 39 7.538 1.192 -0.620 1.00 0.00 C ATOM 622 O PRO A 39 6.439 1.151 -1.174 1.00 0.00 O ATOM 623 CB PRO A 39 9.369 0.568 -2.224 1.00 0.00 C ATOM 624 CG PRO A 39 8.815 -0.307 -3.298 1.00 0.00 C ATOM 625 CD PRO A 39 8.421 -1.589 -2.624 1.00 0.00 C ATOM 0 HA PRO A 39 9.252 0.126 -0.064 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.215 1.622 -2.456 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.443 0.420 -2.111 1.00 0.00 H new ATOM 0 HG2 PRO A 39 7.956 0.161 -3.779 1.00 0.00 H new ATOM 0 HG3 PRO A 39 9.557 -0.487 -4.076 1.00 0.00 H new ATOM 0 HD2 PRO A 39 7.586 -2.072 -3.132 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.242 -2.306 -2.608 1.00 0.00 H new ATOM 633 N ALA A 40 7.859 2.111 0.285 1.00 0.00 N ATOM 634 CA ALA A 40 6.917 3.148 0.690 1.00 0.00 C ATOM 635 C ALA A 40 6.428 3.947 -0.514 1.00 0.00 C ATOM 636 O ALA A 40 7.226 4.420 -1.324 1.00 0.00 O ATOM 637 CB ALA A 40 7.558 4.072 1.715 1.00 0.00 C ATOM 0 H ALA A 40 8.765 2.159 0.752 1.00 0.00 H new ATOM 0 HA ALA A 40 6.054 2.662 1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.844 4.841 2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.851 3.495 2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.440 4.543 1.280 1.00 0.00 H new ATOM 643 N PHE A 41 5.113 4.093 -0.626 1.00 0.00 N ATOM 644 CA PHE A 41 4.518 4.835 -1.734 1.00 0.00 C ATOM 645 C PHE A 41 3.654 5.983 -1.220 1.00 0.00 C ATOM 646 O PHE A 41 3.685 6.315 -0.035 1.00 0.00 O ATOM 647 CB PHE A 41 3.682 3.899 -2.611 1.00 0.00 C ATOM 648 CG PHE A 41 4.216 3.753 -4.008 1.00 0.00 C ATOM 649 CD1 PHE A 41 5.166 2.790 -4.304 1.00 0.00 C ATOM 650 CD2 PHE A 41 3.767 4.582 -5.025 1.00 0.00 C ATOM 651 CE1 PHE A 41 5.659 2.654 -5.588 1.00 0.00 C ATOM 652 CE2 PHE A 41 4.256 4.451 -6.311 1.00 0.00 C ATOM 653 CZ PHE A 41 5.204 3.486 -6.592 1.00 0.00 C ATOM 0 H PHE A 41 4.438 3.708 0.035 1.00 0.00 H new ATOM 0 HA PHE A 41 5.326 5.256 -2.333 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.639 2.916 -2.142 1.00 0.00 H new ATOM 0 HB3 PHE A 41 2.660 4.274 -2.658 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.526 2.137 -3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 41 3.027 5.338 -4.810 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.399 1.898 -5.806 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.898 5.102 -7.095 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.589 3.382 -7.596 1.00 0.00 H new ATOM 663 N THR A 42 2.883 6.586 -2.121 1.00 0.00 N ATOM 664 CA THR A 42 2.012 7.697 -1.759 1.00 0.00 C ATOM 665 C THR A 42 0.573 7.445 -2.204 1.00 0.00 C ATOM 666 O THR A 42 -0.203 8.382 -2.382 1.00 0.00 O ATOM 667 CB THR A 42 2.503 9.019 -2.377 1.00 0.00 C ATOM 668 OG1 THR A 42 3.918 8.965 -2.593 1.00 0.00 O ATOM 669 CG2 THR A 42 2.168 10.197 -1.473 1.00 0.00 C ATOM 0 H THR A 42 2.845 6.323 -3.106 1.00 0.00 H new ATOM 0 HA THR A 42 2.042 7.776 -0.672 1.00 0.00 H new ATOM 0 HB THR A 42 1.996 9.157 -3.332 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.221 9.809 -2.988 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.525 11.120 -1.931 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.088 10.254 -1.335 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.651 10.062 -0.505 1.00 0.00 H new ATOM 677 N VAL A 43 0.222 6.173 -2.378 1.00 0.00 N ATOM 678 CA VAL A 43 -1.125 5.804 -2.797 1.00 0.00 C ATOM 679 C VAL A 43 -1.760 4.834 -1.802 1.00 0.00 C ATOM 680 O VAL A 43 -1.187 3.789 -1.492 1.00 0.00 O ATOM 681 CB VAL A 43 -1.121 5.163 -4.199 1.00 0.00 C ATOM 682 CG1 VAL A 43 -0.302 3.881 -4.204 1.00 0.00 C ATOM 683 CG2 VAL A 43 -2.544 4.896 -4.669 1.00 0.00 C ATOM 0 H VAL A 43 0.851 5.383 -2.235 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.713 6.722 -2.831 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.657 5.863 -4.894 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.313 3.446 -5.203 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.726 4.105 -3.917 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.731 3.173 -3.495 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.521 4.444 -5.660 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.036 4.218 -3.972 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.095 5.835 -4.712 1.00 0.00 H new ATOM 693 N PRO A 44 -2.957 5.164 -1.282 1.00 0.00 N ATOM 694 CA PRO A 44 -3.659 4.315 -0.318 1.00 0.00 C ATOM 695 C PRO A 44 -4.384 3.149 -0.986 1.00 0.00 C ATOM 696 O PRO A 44 -4.619 2.113 -0.363 1.00 0.00 O ATOM 697 CB PRO A 44 -4.659 5.278 0.314 1.00 0.00 C ATOM 698 CG PRO A 44 -4.982 6.240 -0.777 1.00 0.00 C ATOM 699 CD PRO A 44 -3.720 6.392 -1.586 1.00 0.00 C ATOM 0 HA PRO A 44 -2.979 3.847 0.394 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.550 4.755 0.660 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.231 5.786 1.178 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.799 5.868 -1.395 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.302 7.199 -0.369 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.935 6.476 -2.651 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.167 7.287 -1.301 1.00 0.00 H new ATOM 707 N GLU A 45 -4.736 3.324 -2.256 1.00 0.00 N ATOM 708 CA GLU A 45 -5.435 2.287 -3.007 1.00 0.00 C ATOM 709 C GLU A 45 -4.526 1.090 -3.266 1.00 0.00 C ATOM 710 O GLU A 45 -4.800 -0.020 -2.810 1.00 0.00 O ATOM 711 CB GLU A 45 -5.947 2.847 -4.336 1.00 0.00 C ATOM 712 CG GLU A 45 -7.278 2.257 -4.773 1.00 0.00 C ATOM 713 CD GLU A 45 -7.340 2.001 -6.266 1.00 0.00 C ATOM 714 OE1 GLU A 45 -6.308 1.596 -6.843 1.00 0.00 O ATOM 715 OE2 GLU A 45 -8.420 2.204 -6.860 1.00 0.00 O ATOM 0 H GLU A 45 -4.548 4.175 -2.787 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.282 1.953 -2.408 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.050 3.929 -4.249 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.204 2.658 -5.111 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.449 1.322 -4.240 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.082 2.936 -4.491 1.00 0.00 H new ATOM 722 N SER A 46 -3.446 1.322 -4.004 1.00 0.00 N ATOM 723 CA SER A 46 -2.495 0.263 -4.329 1.00 0.00 C ATOM 724 C SER A 46 -1.950 -0.399 -3.066 1.00 0.00 C ATOM 725 O SER A 46 -1.495 -1.542 -3.103 1.00 0.00 O ATOM 726 CB SER A 46 -1.340 0.824 -5.160 1.00 0.00 C ATOM 727 OG SER A 46 -0.595 -0.218 -5.768 1.00 0.00 O ATOM 0 H SER A 46 -3.206 2.235 -4.389 1.00 0.00 H new ATOM 0 HA SER A 46 -3.024 -0.492 -4.910 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.731 1.491 -5.928 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.686 1.419 -4.523 1.00 0.00 H new ATOM 0 HG SER A 46 0.136 0.167 -6.295 1.00 0.00 H new ATOM 733 N ALA A 47 -1.996 0.324 -1.951 1.00 0.00 N ATOM 734 CA ALA A 47 -1.502 -0.199 -0.682 1.00 0.00 C ATOM 735 C ALA A 47 -2.214 -1.493 -0.301 1.00 0.00 C ATOM 736 O ALA A 47 -1.575 -2.519 -0.066 1.00 0.00 O ATOM 737 CB ALA A 47 -1.671 0.839 0.417 1.00 0.00 C ATOM 0 H ALA A 47 -2.370 1.272 -1.901 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.442 -0.422 -0.800 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.298 0.436 1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.109 1.737 0.159 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.727 1.089 0.522 1.00 0.00 H new ATOM 743 N GLN A 48 -3.540 -1.438 -0.241 1.00 0.00 N ATOM 744 CA GLN A 48 -4.338 -2.605 0.115 1.00 0.00 C ATOM 745 C GLN A 48 -4.279 -3.665 -0.980 1.00 0.00 C ATOM 746 O GLN A 48 -4.352 -4.862 -0.702 1.00 0.00 O ATOM 747 CB GLN A 48 -5.791 -2.198 0.367 1.00 0.00 C ATOM 748 CG GLN A 48 -6.476 -3.024 1.444 1.00 0.00 C ATOM 749 CD GLN A 48 -6.628 -4.480 1.052 1.00 0.00 C ATOM 750 OE1 GLN A 48 -6.006 -5.363 1.645 1.00 0.00 O ATOM 751 NE2 GLN A 48 -7.458 -4.740 0.047 1.00 0.00 N ATOM 0 H GLN A 48 -4.085 -0.598 -0.434 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.922 -3.030 1.028 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.821 -1.147 0.653 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.352 -2.291 -0.563 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.901 -2.958 2.368 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.460 -2.602 1.650 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.953 -3.978 -0.416 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.600 -5.702 -0.261 1.00 0.00 H new ATOM 760 N ARG A 49 -4.151 -3.219 -2.224 1.00 0.00 N ATOM 761 CA ARG A 49 -4.086 -4.132 -3.360 1.00 0.00 C ATOM 762 C ARG A 49 -2.700 -4.758 -3.496 1.00 0.00 C ATOM 763 O ARG A 49 -2.541 -5.802 -4.125 1.00 0.00 O ATOM 764 CB ARG A 49 -4.452 -3.397 -4.651 1.00 0.00 C ATOM 765 CG ARG A 49 -5.071 -4.297 -5.709 1.00 0.00 C ATOM 766 CD ARG A 49 -5.962 -3.511 -6.657 1.00 0.00 C ATOM 767 NE ARG A 49 -7.091 -4.309 -7.132 1.00 0.00 N ATOM 768 CZ ARG A 49 -7.816 -4.003 -8.205 1.00 0.00 C ATOM 769 NH1 ARG A 49 -7.536 -2.918 -8.917 1.00 0.00 N ATOM 770 NH2 ARG A 49 -8.825 -4.784 -8.569 1.00 0.00 N ATOM 0 H ARG A 49 -4.090 -2.232 -2.472 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.804 -4.933 -3.183 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.150 -2.593 -4.416 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.556 -2.932 -5.061 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.281 -4.791 -6.275 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.654 -5.081 -5.226 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.334 -2.621 -6.151 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.374 -3.171 -7.509 1.00 0.00 H new ATOM 0 HE ARG A 49 -7.338 -5.150 -6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.761 -2.314 -8.643 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.095 -2.689 -9.739 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.045 -5.619 -8.026 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.381 -4.549 -9.392 1.00 0.00 H new ATOM 784 N TRP A 50 -1.696 -4.110 -2.910 1.00 0.00 N ATOM 785 CA TRP A 50 -0.326 -4.606 -2.976 1.00 0.00 C ATOM 786 C TRP A 50 -0.101 -5.744 -1.984 1.00 0.00 C ATOM 787 O TRP A 50 0.518 -6.754 -2.316 1.00 0.00 O ATOM 788 CB TRP A 50 0.661 -3.471 -2.696 1.00 0.00 C ATOM 789 CG TRP A 50 2.092 -3.857 -2.912 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.772 -4.867 -2.294 1.00 0.00 C ATOM 791 CD2 TRP A 50 3.021 -3.237 -3.808 1.00 0.00 C ATOM 792 NE1 TRP A 50 4.067 -4.913 -2.752 1.00 0.00 N ATOM 793 CE2 TRP A 50 4.245 -3.923 -3.682 1.00 0.00 C ATOM 794 CE3 TRP A 50 2.938 -2.169 -4.707 1.00 0.00 C ATOM 795 CZ2 TRP A 50 5.373 -3.574 -4.419 1.00 0.00 C ATOM 796 CZ3 TRP A 50 4.059 -1.825 -5.438 1.00 0.00 C ATOM 797 CH2 TRP A 50 5.263 -2.526 -5.291 1.00 0.00 C ATOM 0 H TRP A 50 -1.806 -3.242 -2.385 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.158 -4.991 -3.982 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.420 -2.624 -3.339 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.535 -3.136 -1.666 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.353 -5.532 -1.554 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.780 -5.577 -2.449 1.00 0.00 H new ATOM 0 HE3 TRP A 50 2.014 -1.623 -4.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.303 -4.112 -4.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 4.006 -1.001 -6.135 1.00 0.00 H new ATOM 0 HH2 TRP A 50 6.121 -2.233 -5.878 1.00 0.00 H new ATOM 808 N ALA A 51 -0.601 -5.569 -0.765 1.00 0.00 N ATOM 809 CA ALA A 51 -0.447 -6.578 0.276 1.00 0.00 C ATOM 810 C ALA A 51 -1.506 -7.670 0.158 1.00 0.00 C ATOM 811 O ALA A 51 -1.232 -8.844 0.409 1.00 0.00 O ATOM 812 CB ALA A 51 -0.505 -5.926 1.650 1.00 0.00 C ATOM 0 H ALA A 51 -1.116 -4.738 -0.474 1.00 0.00 H new ATOM 0 HA ALA A 51 0.528 -7.049 0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.389 -6.689 2.420 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.298 -5.195 1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.466 -5.427 1.776 1.00 0.00 H new ATOM 818 N ASN A 52 -2.719 -7.278 -0.220 1.00 0.00 N ATOM 819 CA ASN A 52 -3.818 -8.227 -0.364 1.00 0.00 C ATOM 820 C ASN A 52 -3.501 -9.285 -1.418 1.00 0.00 C ATOM 821 O ASN A 52 -3.778 -10.468 -1.225 1.00 0.00 O ATOM 822 CB ASN A 52 -5.107 -7.492 -0.736 1.00 0.00 C ATOM 823 CG ASN A 52 -6.299 -8.424 -0.829 1.00 0.00 C ATOM 824 OD1 ASN A 52 -6.371 -9.270 -1.722 1.00 0.00 O ATOM 825 ND2 ASN A 52 -7.242 -8.274 0.093 1.00 0.00 N ATOM 0 H ASN A 52 -2.966 -6.311 -0.432 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.954 -8.729 0.594 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.310 -6.721 0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.970 -6.986 -1.691 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.068 -8.873 0.080 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -7.141 -7.560 0.814 1.00 0.00 H new ATOM 832 N GLN A 53 -2.923 -8.851 -2.534 1.00 0.00 N ATOM 833 CA GLN A 53 -2.575 -9.763 -3.618 1.00 0.00 C ATOM 834 C GLN A 53 -1.614 -10.849 -3.139 1.00 0.00 C ATOM 835 O GLN A 53 -1.620 -11.966 -3.654 1.00 0.00 O ATOM 836 CB GLN A 53 -1.953 -8.993 -4.784 1.00 0.00 C ATOM 837 CG GLN A 53 -2.496 -9.405 -6.142 1.00 0.00 C ATOM 838 CD GLN A 53 -1.407 -9.541 -7.190 1.00 0.00 C ATOM 839 OE1 GLN A 53 -0.663 -8.597 -7.456 1.00 0.00 O ATOM 840 NE2 GLN A 53 -1.311 -10.721 -7.792 1.00 0.00 N ATOM 0 H GLN A 53 -2.686 -7.875 -2.711 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.493 -10.244 -3.957 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.129 -7.927 -4.640 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.873 -9.143 -4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.023 -10.354 -6.046 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.226 -8.668 -6.476 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.949 -11.476 -7.540 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.599 -10.873 -8.507 1.00 0.00 H new ATOM 849 N ILE A 54 -0.789 -10.513 -2.153 1.00 0.00 N ATOM 850 CA ILE A 54 0.175 -11.454 -1.612 1.00 0.00 C ATOM 851 C ILE A 54 -0.516 -12.590 -0.866 1.00 0.00 C ATOM 852 O ILE A 54 -0.352 -13.759 -1.207 1.00 0.00 O ATOM 853 CB ILE A 54 1.156 -10.756 -0.653 1.00 0.00 C ATOM 854 CG1 ILE A 54 1.682 -9.455 -1.267 1.00 0.00 C ATOM 855 CG2 ILE A 54 2.303 -11.688 -0.316 1.00 0.00 C ATOM 856 CD1 ILE A 54 2.310 -9.639 -2.630 1.00 0.00 C ATOM 0 H ILE A 54 -0.772 -9.593 -1.714 1.00 0.00 H new ATOM 0 HA ILE A 54 0.725 -11.863 -2.460 1.00 0.00 H new ATOM 0 HB ILE A 54 0.626 -10.505 0.266 1.00 0.00 H new ATOM 0 HG12 ILE A 54 0.860 -8.743 -1.348 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.418 -9.017 -0.593 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.992 -11.186 0.363 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.913 -12.587 0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.830 -11.962 -1.230 1.00 0.00 H new ATOM 0 HD11 ILE A 54 2.660 -8.676 -3.003 1.00 0.00 H new ATOM 0 HD12 ILE A 54 3.153 -10.326 -2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.571 -10.048 -3.319 1.00 0.00 H new ATOM 868 N ARG A 55 -1.282 -12.236 0.161 1.00 0.00 N ATOM 869 CA ARG A 55 -1.995 -13.227 0.965 1.00 0.00 C ATOM 870 C ARG A 55 -2.769 -14.209 0.089 1.00 0.00 C ATOM 871 O ARG A 55 -3.015 -15.348 0.489 1.00 0.00 O ATOM 872 CB ARG A 55 -2.951 -12.530 1.933 1.00 0.00 C ATOM 873 CG ARG A 55 -3.082 -13.238 3.273 1.00 0.00 C ATOM 874 CD ARG A 55 -4.508 -13.181 3.797 1.00 0.00 C ATOM 875 NE ARG A 55 -4.837 -14.348 4.613 1.00 0.00 N ATOM 876 CZ ARG A 55 -5.874 -14.402 5.447 1.00 0.00 C ATOM 877 NH1 ARG A 55 -6.685 -13.359 5.576 1.00 0.00 N ATOM 878 NH2 ARG A 55 -6.100 -15.500 6.154 1.00 0.00 N ATOM 0 H ARG A 55 -1.426 -11.271 0.457 1.00 0.00 H new ATOM 0 HA ARG A 55 -1.253 -13.792 1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -2.604 -11.511 2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -3.936 -12.459 1.471 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -2.773 -14.278 3.168 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -2.409 -12.777 3.996 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -4.641 -12.275 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -5.201 -13.118 2.958 1.00 0.00 H new ATOM 0 HE ARG A 55 -4.237 -15.170 4.539 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -6.515 -12.511 5.035 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.478 -13.406 6.216 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -5.480 -16.304 6.060 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -6.894 -15.541 6.793 1.00 0.00 H new