USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 17 LYS NZ :NH3+ 162:sc= 2.03 (180deg=1.65) USER MOD Single : A 20 CYS SG : rot 65:sc= 0.383 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot -120:sc= 0.588 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 175:sc= 0 (180deg=-0.0398) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.00083) USER MOD Single : A 33 SER OG : rot 166:sc= 1.3 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HE2:sc= 0.508 K(o=0.51,f=-2.4!) USER MOD Single : A 53 ASN : amide:sc= 0.964 K(o=0.96,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.116 10.387 2.669 1.00 0.00 N ATOM 162 CA ASP A 12 -11.292 10.301 1.793 1.00 0.00 C ATOM 163 C ASP A 12 -12.096 11.609 1.825 1.00 0.00 C ATOM 164 O ASP A 12 -12.527 12.060 2.891 1.00 0.00 O ATOM 165 CB ASP A 12 -12.184 9.110 2.171 1.00 0.00 C ATOM 166 CG ASP A 12 -13.071 8.679 0.995 1.00 0.00 C ATOM 167 OD1 ASP A 12 -13.888 9.500 0.524 1.00 0.00 O ATOM 168 OD2 ASP A 12 -12.988 7.497 0.579 1.00 0.00 O ATOM 0 HA ASP A 12 -10.934 10.143 0.776 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -11.561 8.272 2.485 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -12.810 9.378 3.022 1.00 0.00 H new ATOM 173 N ASP A 13 -12.326 12.190 0.646 1.00 0.00 N ATOM 174 CA ASP A 13 -13.114 13.409 0.458 1.00 0.00 C ATOM 175 C ASP A 13 -14.542 13.270 1.014 1.00 0.00 C ATOM 176 O ASP A 13 -15.053 14.230 1.588 1.00 0.00 O ATOM 177 CB ASP A 13 -13.142 13.742 -1.041 1.00 0.00 C ATOM 178 CG ASP A 13 -13.948 15.017 -1.343 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.430 16.136 -1.104 1.00 0.00 O ATOM 180 OD2 ASP A 13 -15.095 14.902 -1.836 1.00 0.00 O ATOM 0 H ASP A 13 -11.959 11.815 -0.229 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.646 14.220 1.016 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.121 13.867 -1.402 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -13.574 12.904 -1.589 1.00 0.00 H new ATOM 185 N GLU A 14 -15.163 12.086 0.917 1.00 0.00 N ATOM 186 CA GLU A 14 -16.505 11.862 1.463 1.00 0.00 C ATOM 187 C GLU A 14 -16.502 11.860 2.998 1.00 0.00 C ATOM 188 O GLU A 14 -17.389 12.450 3.616 1.00 0.00 O ATOM 189 CB GLU A 14 -17.139 10.568 0.923 1.00 0.00 C ATOM 190 CG GLU A 14 -17.326 10.597 -0.601 1.00 0.00 C ATOM 191 CD GLU A 14 -18.298 9.501 -1.062 1.00 0.00 C ATOM 192 OE1 GLU A 14 -17.932 8.302 -1.016 1.00 0.00 O ATOM 193 OE2 GLU A 14 -19.436 9.833 -1.475 1.00 0.00 O ATOM 0 H GLU A 14 -14.755 11.268 0.464 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.118 12.698 1.127 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -16.511 9.719 1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -18.106 10.414 1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -17.704 11.573 -0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -16.362 10.461 -1.091 1.00 0.00 H new ATOM 200 N ALA A 15 -15.487 11.252 3.626 1.00 0.00 N ATOM 201 CA ALA A 15 -15.344 11.259 5.082 1.00 0.00 C ATOM 202 C ALA A 15 -15.013 12.666 5.602 1.00 0.00 C ATOM 203 O ALA A 15 -15.735 13.198 6.448 1.00 0.00 O ATOM 204 CB ALA A 15 -14.285 10.224 5.488 1.00 0.00 C ATOM 0 H ALA A 15 -14.748 10.745 3.140 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.292 10.981 5.543 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.173 10.224 6.572 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.597 9.234 5.155 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.332 10.478 5.025 1.00 0.00 H new ATOM 210 N VAL A 16 -13.968 13.298 5.058 1.00 0.00 N ATOM 211 CA VAL A 16 -13.476 14.615 5.503 1.00 0.00 C ATOM 212 C VAL A 16 -14.594 15.658 5.428 1.00 0.00 C ATOM 213 O VAL A 16 -14.858 16.347 6.410 1.00 0.00 O ATOM 214 CB VAL A 16 -12.265 15.061 4.651 1.00 0.00 C ATOM 215 CG1 VAL A 16 -11.857 16.520 4.892 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.039 14.182 4.938 1.00 0.00 C ATOM 0 H VAL A 16 -13.429 12.907 4.285 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.153 14.527 6.540 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.590 14.957 3.616 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.002 16.767 4.263 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.691 17.177 4.645 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.588 16.654 5.940 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.201 14.516 4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.773 14.261 5.992 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.271 13.144 4.699 1.00 0.00 H new ATOM 226 N LYS A 17 -15.301 15.732 4.295 1.00 0.00 N ATOM 227 CA LYS A 17 -16.375 16.710 4.088 1.00 0.00 C ATOM 228 C LYS A 17 -17.629 16.412 4.940 1.00 0.00 C ATOM 229 O LYS A 17 -18.376 17.334 5.263 1.00 0.00 O ATOM 230 CB LYS A 17 -16.662 16.770 2.578 1.00 0.00 C ATOM 231 CG LYS A 17 -17.216 18.126 2.114 1.00 0.00 C ATOM 232 CD LYS A 17 -17.552 18.141 0.610 1.00 0.00 C ATOM 233 CE LYS A 17 -16.487 17.507 -0.309 1.00 0.00 C ATOM 234 NZ LYS A 17 -15.185 18.221 -0.297 1.00 0.00 N ATOM 0 H LYS A 17 -15.145 15.117 3.497 1.00 0.00 H new ATOM 0 HA LYS A 17 -16.056 17.693 4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -15.743 16.556 2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -17.375 15.987 2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -18.113 18.364 2.686 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -16.485 18.906 2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -18.496 17.617 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -17.708 19.174 0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.327 16.473 -0.004 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.869 17.483 -1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.444 17.597 -0.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.252 19.076 -0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.946 18.491 0.679 1.00 0.00 H new ATOM 248 N GLU A 18 -17.828 15.161 5.379 1.00 0.00 N ATOM 249 CA GLU A 18 -18.874 14.801 6.344 1.00 0.00 C ATOM 250 C GLU A 18 -18.462 15.096 7.800 1.00 0.00 C ATOM 251 O GLU A 18 -19.322 15.532 8.560 1.00 0.00 O ATOM 252 CB GLU A 18 -19.324 13.346 6.133 1.00 0.00 C ATOM 253 CG GLU A 18 -20.638 13.055 6.870 1.00 0.00 C ATOM 254 CD GLU A 18 -21.213 11.674 6.518 1.00 0.00 C ATOM 255 OE1 GLU A 18 -21.593 11.456 5.342 1.00 0.00 O ATOM 256 OE2 GLU A 18 -21.340 10.816 7.423 1.00 0.00 O ATOM 0 H GLU A 18 -17.265 14.368 5.073 1.00 0.00 H new ATOM 0 HA GLU A 18 -19.736 15.441 6.156 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -19.452 13.154 5.068 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -18.548 12.668 6.488 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -20.469 13.112 7.945 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -21.369 13.824 6.621 1.00 0.00 H new ATOM 263 N VAL A 19 -17.178 14.989 8.190 1.00 0.00 N ATOM 264 CA VAL A 19 -16.707 15.469 9.521 1.00 0.00 C ATOM 265 C VAL A 19 -17.088 16.942 9.753 1.00 0.00 C ATOM 266 O VAL A 19 -17.464 17.305 10.866 1.00 0.00 O ATOM 267 CB VAL A 19 -15.176 15.308 9.747 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.729 15.830 11.127 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.681 13.858 9.677 1.00 0.00 C ATOM 0 H VAL A 19 -16.445 14.578 7.612 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.215 14.827 10.241 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.746 15.890 8.932 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.653 15.695 11.236 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.972 16.889 11.212 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.245 15.275 11.911 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.604 13.833 9.845 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.182 13.265 10.443 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -14.905 13.444 8.694 1.00 0.00 H new ATOM 279 N CYS A 20 -17.067 17.782 8.710 1.00 0.00 N ATOM 280 CA CYS A 20 -17.518 19.178 8.772 1.00 0.00 C ATOM 281 C CYS A 20 -18.966 19.326 9.301 1.00 0.00 C ATOM 282 O CYS A 20 -19.275 20.295 9.991 1.00 0.00 O ATOM 283 CB CYS A 20 -17.415 19.800 7.370 1.00 0.00 C ATOM 284 SG CYS A 20 -15.759 19.540 6.675 1.00 0.00 S ATOM 0 H CYS A 20 -16.732 17.507 7.787 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.871 19.698 9.479 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -18.164 19.357 6.714 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.629 20.867 7.423 1.00 0.00 H new ATOM 0 HG CYS A 20 -15.557 18.268 6.499 1.00 0.00 H new ATOM 290 N GLU A 21 -19.842 18.362 8.992 1.00 0.00 N ATOM 291 CA GLU A 21 -21.255 18.352 9.384 1.00 0.00 C ATOM 292 C GLU A 21 -21.472 17.584 10.698 1.00 0.00 C ATOM 293 O GLU A 21 -22.024 18.135 11.651 1.00 0.00 O ATOM 294 CB GLU A 21 -22.085 17.754 8.232 1.00 0.00 C ATOM 295 CG GLU A 21 -23.596 17.846 8.495 1.00 0.00 C ATOM 296 CD GLU A 21 -24.393 17.349 7.281 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.661 18.154 6.357 1.00 0.00 O ATOM 298 OE2 GLU A 21 -24.769 16.151 7.244 1.00 0.00 O ATOM 0 H GLU A 21 -19.578 17.542 8.445 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.584 19.374 9.570 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -21.847 18.277 7.306 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.806 16.710 8.089 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -23.854 17.253 9.372 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -23.869 18.878 8.717 1.00 0.00 H new ATOM 305 N LYS A 22 -21.004 16.332 10.779 1.00 0.00 N ATOM 306 CA LYS A 22 -21.151 15.458 11.957 1.00 0.00 C ATOM 307 C LYS A 22 -20.505 16.049 13.222 1.00 0.00 C ATOM 308 O LYS A 22 -21.060 15.939 14.318 1.00 0.00 O ATOM 309 CB LYS A 22 -20.499 14.097 11.633 1.00 0.00 C ATOM 310 CG LYS A 22 -21.335 13.193 10.713 1.00 0.00 C ATOM 311 CD LYS A 22 -22.469 12.484 11.469 1.00 0.00 C ATOM 312 CE LYS A 22 -23.305 11.655 10.481 1.00 0.00 C ATOM 313 NZ LYS A 22 -24.416 10.938 11.167 1.00 0.00 N ATOM 0 H LYS A 22 -20.501 15.886 10.012 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.215 15.350 12.168 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -19.531 14.274 11.165 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -20.309 13.568 12.567 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -21.758 13.791 9.906 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.687 12.448 10.252 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.056 11.838 12.243 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -23.101 13.218 11.970 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.714 12.310 9.712 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -22.663 10.933 9.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -24.958 10.389 10.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -24.024 10.295 11.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -25.043 11.628 11.627 1.00 0.00 H new ATOM 327 N PHE A 23 -19.323 16.649 13.056 1.00 0.00 N ATOM 328 CA PHE A 23 -18.452 17.129 14.136 1.00 0.00 C ATOM 329 C PHE A 23 -18.379 18.666 14.243 1.00 0.00 C ATOM 330 O PHE A 23 -17.689 19.182 15.122 1.00 0.00 O ATOM 331 CB PHE A 23 -17.065 16.502 13.905 1.00 0.00 C ATOM 332 CG PHE A 23 -16.384 16.036 15.170 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.835 14.865 15.805 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.297 16.749 15.705 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.188 14.394 16.959 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.649 16.279 16.860 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.091 15.099 17.488 1.00 0.00 C ATOM 0 H PHE A 23 -18.930 16.821 12.131 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.869 16.821 15.095 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.169 15.655 13.227 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.426 17.232 13.408 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.681 14.327 15.404 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.960 17.658 15.229 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.532 13.491 17.441 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.810 16.824 17.267 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.590 14.736 18.373 1.00 0.00 H new ATOM 347 N GLU A 24 -19.066 19.394 13.347 1.00 0.00 N ATOM 348 CA GLU A 24 -19.190 20.865 13.336 1.00 0.00 C ATOM 349 C GLU A 24 -17.847 21.597 13.096 1.00 0.00 C ATOM 350 O GLU A 24 -17.632 22.717 13.570 1.00 0.00 O ATOM 351 CB GLU A 24 -19.937 21.380 14.587 1.00 0.00 C ATOM 352 CG GLU A 24 -21.325 20.747 14.763 1.00 0.00 C ATOM 353 CD GLU A 24 -22.068 21.381 15.944 1.00 0.00 C ATOM 354 OE1 GLU A 24 -21.920 20.898 17.092 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.817 22.367 15.735 1.00 0.00 O ATOM 0 H GLU A 24 -19.572 18.957 12.577 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.803 21.114 12.470 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.335 21.174 15.472 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.044 22.463 14.519 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.907 20.876 13.850 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.222 19.674 14.926 1.00 0.00 H new ATOM 362 N CYS A 25 -16.930 20.957 12.358 1.00 0.00 N ATOM 363 CA CYS A 25 -15.592 21.476 12.026 1.00 0.00 C ATOM 364 C CYS A 25 -15.520 22.011 10.573 1.00 0.00 C ATOM 365 O CYS A 25 -16.554 22.248 9.938 1.00 0.00 O ATOM 366 CB CYS A 25 -14.578 20.354 12.333 1.00 0.00 C ATOM 367 SG CYS A 25 -12.926 21.062 12.599 1.00 0.00 S ATOM 0 H CYS A 25 -17.103 20.033 11.962 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.349 22.347 12.635 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -14.892 19.801 13.218 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.549 19.643 11.507 1.00 0.00 H new ATOM 0 HG CYS A 25 -12.098 20.572 11.725 1.00 0.00 H new ATOM 373 N THR A 26 -14.307 22.193 10.032 1.00 0.00 N ATOM 374 CA THR A 26 -14.031 22.634 8.649 1.00 0.00 C ATOM 375 C THR A 26 -13.053 21.686 7.960 1.00 0.00 C ATOM 376 O THR A 26 -12.175 21.103 8.601 1.00 0.00 O ATOM 377 CB THR A 26 -13.504 24.078 8.610 1.00 0.00 C ATOM 378 OG1 THR A 26 -12.339 24.177 9.393 1.00 0.00 O ATOM 379 CG2 THR A 26 -14.531 25.080 9.146 1.00 0.00 C ATOM 0 H THR A 26 -13.453 22.031 10.565 1.00 0.00 H new ATOM 0 HA THR A 26 -14.975 22.611 8.105 1.00 0.00 H new ATOM 0 HB THR A 26 -13.297 24.318 7.567 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.004 25.097 9.366 1.00 0.00 H new ATOM 0 HG21 THR A 26 -14.116 26.087 9.099 1.00 0.00 H new ATOM 0 HG22 THR A 26 -15.436 25.032 8.540 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.773 24.835 10.180 1.00 0.00 H new ATOM 387 N GLU A 27 -13.195 21.553 6.640 1.00 0.00 N ATOM 388 CA GLU A 27 -12.418 20.608 5.829 1.00 0.00 C ATOM 389 C GLU A 27 -10.915 20.849 5.999 1.00 0.00 C ATOM 390 O GLU A 27 -10.176 19.908 6.264 1.00 0.00 O ATOM 391 CB GLU A 27 -12.895 20.699 4.368 1.00 0.00 C ATOM 392 CG GLU A 27 -11.993 20.012 3.338 1.00 0.00 C ATOM 393 CD GLU A 27 -12.719 19.894 1.989 1.00 0.00 C ATOM 394 OE1 GLU A 27 -13.591 19.004 1.841 1.00 0.00 O ATOM 395 OE2 GLU A 27 -12.433 20.698 1.069 1.00 0.00 O ATOM 0 H GLU A 27 -13.859 22.104 6.096 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.587 19.586 6.168 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.892 20.263 4.301 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.989 21.751 4.099 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.072 20.581 3.214 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.711 19.022 3.695 1.00 0.00 H new ATOM 402 N SER A 28 -10.461 22.102 5.973 1.00 0.00 N ATOM 403 CA SER A 28 -9.043 22.440 6.163 1.00 0.00 C ATOM 404 C SER A 28 -8.500 22.009 7.542 1.00 0.00 C ATOM 405 O SER A 28 -7.348 21.576 7.641 1.00 0.00 O ATOM 406 CB SER A 28 -8.840 23.953 5.984 1.00 0.00 C ATOM 407 OG SER A 28 -9.334 24.400 4.728 1.00 0.00 O ATOM 0 H SER A 28 -11.061 22.913 5.820 1.00 0.00 H new ATOM 0 HA SER A 28 -8.483 21.887 5.409 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.348 24.487 6.787 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.779 24.191 6.065 1.00 0.00 H new ATOM 0 HG SER A 28 -9.192 25.366 4.646 1.00 0.00 H new ATOM 413 N GLU A 29 -9.322 22.077 8.601 1.00 0.00 N ATOM 414 CA GLU A 29 -8.906 21.664 9.947 1.00 0.00 C ATOM 415 C GLU A 29 -8.926 20.136 10.081 1.00 0.00 C ATOM 416 O GLU A 29 -8.005 19.565 10.667 1.00 0.00 O ATOM 417 CB GLU A 29 -9.803 22.307 11.016 1.00 0.00 C ATOM 418 CG GLU A 29 -9.574 23.817 11.173 1.00 0.00 C ATOM 419 CD GLU A 29 -8.187 24.136 11.750 1.00 0.00 C ATOM 420 OE1 GLU A 29 -7.974 23.938 12.972 1.00 0.00 O ATOM 421 OE2 GLU A 29 -7.304 24.610 10.997 1.00 0.00 O ATOM 0 H GLU A 29 -10.283 22.416 8.548 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.884 22.008 10.102 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.847 22.130 10.759 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.623 21.818 11.973 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.683 24.302 10.203 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.342 24.233 11.825 1.00 0.00 H new ATOM 428 N VAL A 30 -9.929 19.471 9.499 1.00 0.00 N ATOM 429 CA VAL A 30 -10.025 18.004 9.461 1.00 0.00 C ATOM 430 C VAL A 30 -8.876 17.388 8.648 1.00 0.00 C ATOM 431 O VAL A 30 -8.282 16.402 9.083 1.00 0.00 O ATOM 432 CB VAL A 30 -11.399 17.554 8.925 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.505 16.025 8.792 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.526 18.035 9.858 1.00 0.00 C ATOM 0 H VAL A 30 -10.707 19.940 9.035 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.931 17.638 10.483 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.502 17.999 7.935 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.491 15.760 8.411 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.741 15.666 8.102 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.358 15.564 9.769 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.489 17.708 9.464 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.379 17.614 10.853 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.509 19.123 9.918 1.00 0.00 H new ATOM 444 N MET A 31 -8.519 17.987 7.504 1.00 0.00 N ATOM 445 CA MET A 31 -7.354 17.576 6.711 1.00 0.00 C ATOM 446 C MET A 31 -6.041 17.725 7.484 1.00 0.00 C ATOM 447 O MET A 31 -5.217 16.825 7.390 1.00 0.00 O ATOM 448 CB MET A 31 -7.286 18.352 5.388 1.00 0.00 C ATOM 449 CG MET A 31 -8.386 17.912 4.414 1.00 0.00 C ATOM 450 SD MET A 31 -8.362 18.733 2.797 1.00 0.00 S ATOM 451 CE MET A 31 -6.915 17.934 2.056 1.00 0.00 C ATOM 0 H MET A 31 -9.032 18.772 7.102 1.00 0.00 H new ATOM 0 HA MET A 31 -7.484 16.516 6.491 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.382 19.419 5.587 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.310 18.200 4.927 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.302 16.836 4.258 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.355 18.092 4.880 1.00 0.00 H new ATOM 0 HE1 MET A 31 -6.809 18.260 1.021 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.021 18.208 2.616 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.043 16.852 2.084 1.00 0.00 H new ATOM 461 N ASN A 32 -5.834 18.785 8.274 1.00 0.00 N ATOM 462 CA ASN A 32 -4.555 19.029 8.959 1.00 0.00 C ATOM 463 C ASN A 32 -4.042 17.810 9.763 1.00 0.00 C ATOM 464 O ASN A 32 -2.949 17.308 9.484 1.00 0.00 O ATOM 465 CB ASN A 32 -4.673 20.285 9.838 1.00 0.00 C ATOM 466 CG ASN A 32 -3.328 20.654 10.458 1.00 0.00 C ATOM 467 OD1 ASN A 32 -3.007 20.254 11.571 1.00 0.00 O ATOM 468 ND2 ASN A 32 -2.491 21.391 9.750 1.00 0.00 N ATOM 0 H ASN A 32 -6.543 19.495 8.457 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.800 19.197 8.191 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.041 21.118 9.239 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.405 20.112 10.627 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -1.574 21.629 10.129 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.761 21.722 8.824 1.00 0.00 H new ATOM 475 N SER A 33 -4.826 17.264 10.696 1.00 0.00 N ATOM 476 CA SER A 33 -4.415 16.099 11.509 1.00 0.00 C ATOM 477 C SER A 33 -4.138 14.846 10.666 1.00 0.00 C ATOM 478 O SER A 33 -3.282 14.033 11.016 1.00 0.00 O ATOM 479 CB SER A 33 -5.495 15.734 12.537 1.00 0.00 C ATOM 480 OG SER A 33 -5.907 16.868 13.281 1.00 0.00 O ATOM 0 H SER A 33 -5.761 17.609 10.914 1.00 0.00 H new ATOM 0 HA SER A 33 -3.493 16.405 12.003 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.355 15.301 12.025 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.111 14.972 13.215 1.00 0.00 H new ATOM 0 HG SER A 33 -6.736 16.661 13.760 1.00 0.00 H new ATOM 486 N LEU A 34 -4.830 14.711 9.530 1.00 0.00 N ATOM 487 CA LEU A 34 -4.717 13.586 8.602 1.00 0.00 C ATOM 488 C LEU A 34 -3.548 13.764 7.614 1.00 0.00 C ATOM 489 O LEU A 34 -2.989 12.776 7.139 1.00 0.00 O ATOM 490 CB LEU A 34 -6.077 13.436 7.890 1.00 0.00 C ATOM 491 CG LEU A 34 -7.256 13.087 8.828 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.583 13.129 8.061 1.00 0.00 C ATOM 493 CD2 LEU A 34 -7.089 11.710 9.482 1.00 0.00 C ATOM 0 H LEU A 34 -5.508 15.408 9.222 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.484 12.671 9.146 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.306 14.367 7.370 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.991 12.659 7.130 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.263 13.837 9.619 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.402 12.881 8.736 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.737 14.129 7.656 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.555 12.407 7.245 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.941 11.510 10.131 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.034 10.944 8.708 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.172 11.696 10.072 1.00 0.00 H new ATOM 505 N TYR A 35 -3.112 15.006 7.369 1.00 0.00 N ATOM 506 CA TYR A 35 -1.888 15.332 6.628 1.00 0.00 C ATOM 507 C TYR A 35 -0.653 15.191 7.536 1.00 0.00 C ATOM 508 O TYR A 35 0.415 14.756 7.100 1.00 0.00 O ATOM 509 CB TYR A 35 -2.021 16.761 6.076 1.00 0.00 C ATOM 510 CG TYR A 35 -0.828 17.233 5.265 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.677 16.811 3.929 1.00 0.00 C ATOM 512 CD2 TYR A 35 0.137 18.081 5.846 1.00 0.00 C ATOM 513 CE1 TYR A 35 0.437 17.229 3.175 1.00 0.00 C ATOM 514 CE2 TYR A 35 1.250 18.506 5.097 1.00 0.00 C ATOM 515 CZ TYR A 35 1.405 18.080 3.756 1.00 0.00 C ATOM 516 OH TYR A 35 2.480 18.492 3.028 1.00 0.00 O ATOM 0 H TYR A 35 -3.615 15.834 7.689 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.755 14.638 5.798 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.913 16.815 5.452 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.173 17.447 6.909 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.418 16.165 3.482 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.022 18.406 6.870 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.552 16.899 2.153 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.986 19.157 5.545 1.00 0.00 H new ATOM 0 HH TYR A 35 3.045 19.073 3.579 1.00 0.00 H new ATOM 570 N GLN A 40 -5.097 9.853 16.513 1.00 0.00 N ATOM 571 CA GLN A 40 -5.518 10.013 17.916 1.00 0.00 C ATOM 572 C GLN A 40 -6.245 11.348 18.170 1.00 0.00 C ATOM 573 O GLN A 40 -6.922 11.498 19.190 1.00 0.00 O ATOM 574 CB GLN A 40 -4.283 9.924 18.830 1.00 0.00 C ATOM 575 CG GLN A 40 -3.514 8.594 18.715 1.00 0.00 C ATOM 576 CD GLN A 40 -2.108 8.697 19.304 1.00 0.00 C ATOM 577 OE1 GLN A 40 -1.790 8.137 20.348 1.00 0.00 O ATOM 578 NE2 GLN A 40 -1.220 9.429 18.661 1.00 0.00 N ATOM 0 HA GLN A 40 -6.223 9.212 18.137 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.607 10.745 18.591 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.598 10.061 19.864 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.067 7.809 19.231 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.448 8.302 17.667 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.478 9.897 17.792 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.275 9.527 19.032 1.00 0.00 H new ATOM 587 N ASP A 41 -6.103 12.319 17.263 1.00 0.00 N ATOM 588 CA ASP A 41 -6.786 13.614 17.308 1.00 0.00 C ATOM 589 C ASP A 41 -8.303 13.478 17.076 1.00 0.00 C ATOM 590 O ASP A 41 -8.743 12.644 16.285 1.00 0.00 O ATOM 591 CB ASP A 41 -6.156 14.537 16.259 1.00 0.00 C ATOM 592 CG ASP A 41 -6.900 15.872 16.165 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.827 16.670 17.129 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.581 16.086 15.136 1.00 0.00 O ATOM 0 H ASP A 41 -5.491 12.222 16.453 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.663 14.040 18.304 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -5.112 14.719 16.513 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.166 14.045 15.287 1.00 0.00 H new ATOM 599 N GLN A 42 -9.112 14.326 17.722 1.00 0.00 N ATOM 600 CA GLN A 42 -10.579 14.258 17.665 1.00 0.00 C ATOM 601 C GLN A 42 -11.131 14.333 16.231 1.00 0.00 C ATOM 602 O GLN A 42 -12.074 13.609 15.911 1.00 0.00 O ATOM 603 CB GLN A 42 -11.181 15.383 18.528 1.00 0.00 C ATOM 604 CG GLN A 42 -10.882 15.218 20.030 1.00 0.00 C ATOM 605 CD GLN A 42 -11.533 16.325 20.863 1.00 0.00 C ATOM 606 OE1 GLN A 42 -10.907 17.319 21.221 1.00 0.00 O ATOM 607 NE2 GLN A 42 -12.807 16.218 21.188 1.00 0.00 N ATOM 0 H GLN A 42 -8.764 15.087 18.305 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.872 13.284 18.058 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.789 16.342 18.189 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -12.260 15.409 18.379 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -11.244 14.247 20.368 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -9.804 15.229 20.190 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -13.340 15.398 20.898 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.259 16.955 21.729 1.00 0.00 H new ATOM 616 N LEU A 43 -10.531 15.134 15.340 1.00 0.00 N ATOM 617 CA LEU A 43 -10.972 15.239 13.943 1.00 0.00 C ATOM 618 C LEU A 43 -10.591 13.996 13.125 1.00 0.00 C ATOM 619 O LEU A 43 -11.347 13.580 12.248 1.00 0.00 O ATOM 620 CB LEU A 43 -10.397 16.515 13.300 1.00 0.00 C ATOM 621 CG LEU A 43 -10.659 17.819 14.085 1.00 0.00 C ATOM 622 CD1 LEU A 43 -10.071 19.007 13.318 1.00 0.00 C ATOM 623 CD2 LEU A 43 -12.157 18.044 14.334 1.00 0.00 C ATOM 0 H LEU A 43 -9.730 15.724 15.566 1.00 0.00 H new ATOM 0 HA LEU A 43 -12.060 15.301 13.942 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.321 16.390 13.182 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.817 16.620 12.300 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.174 17.729 15.057 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.257 19.926 13.873 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.997 18.867 13.197 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.540 19.075 12.337 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.298 18.972 14.889 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.679 18.109 13.379 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.559 17.211 14.911 1.00 0.00 H new ATOM 635 N ALA A 44 -9.453 13.367 13.442 1.00 0.00 N ATOM 636 CA ALA A 44 -9.063 12.079 12.868 1.00 0.00 C ATOM 637 C ALA A 44 -9.920 10.926 13.418 1.00 0.00 C ATOM 638 O ALA A 44 -10.354 10.064 12.659 1.00 0.00 O ATOM 639 CB ALA A 44 -7.568 11.864 13.120 1.00 0.00 C ATOM 0 H ALA A 44 -8.776 13.741 14.107 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.242 12.090 11.793 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.262 10.907 12.698 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.001 12.667 12.649 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.376 11.865 14.193 1.00 0.00 H new ATOM 645 N VAL A 45 -10.243 10.939 14.712 1.00 0.00 N ATOM 646 CA VAL A 45 -11.214 10.019 15.324 1.00 0.00 C ATOM 647 C VAL A 45 -12.586 10.155 14.649 1.00 0.00 C ATOM 648 O VAL A 45 -13.177 9.137 14.299 1.00 0.00 O ATOM 649 CB VAL A 45 -11.294 10.224 16.856 1.00 0.00 C ATOM 650 CG1 VAL A 45 -12.492 9.506 17.501 1.00 0.00 C ATOM 651 CG2 VAL A 45 -10.014 9.717 17.542 1.00 0.00 C ATOM 0 H VAL A 45 -9.834 11.596 15.377 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.870 8.998 15.162 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.416 11.298 17.000 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -12.491 9.689 18.575 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -13.419 9.885 17.069 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -12.417 8.434 17.316 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -10.092 9.871 18.618 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.887 8.654 17.336 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -9.154 10.266 17.159 1.00 0.00 H new ATOM 661 N ALA A 46 -13.068 11.375 14.377 1.00 0.00 N ATOM 662 CA ALA A 46 -14.297 11.610 13.612 1.00 0.00 C ATOM 663 C ALA A 46 -14.220 11.031 12.185 1.00 0.00 C ATOM 664 O ALA A 46 -15.110 10.282 11.786 1.00 0.00 O ATOM 665 CB ALA A 46 -14.588 13.113 13.617 1.00 0.00 C ATOM 0 H ALA A 46 -12.611 12.233 14.685 1.00 0.00 H new ATOM 0 HA ALA A 46 -15.124 11.082 14.087 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.500 13.309 13.052 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.717 13.455 14.644 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.755 13.646 13.158 1.00 0.00 H new ATOM 671 N TYR A 47 -13.137 11.290 11.441 1.00 0.00 N ATOM 672 CA TYR A 47 -12.858 10.661 10.135 1.00 0.00 C ATOM 673 C TYR A 47 -12.913 9.124 10.214 1.00 0.00 C ATOM 674 O TYR A 47 -13.583 8.493 9.396 1.00 0.00 O ATOM 675 CB TYR A 47 -11.508 11.192 9.607 1.00 0.00 C ATOM 676 CG TYR A 47 -10.662 10.244 8.762 1.00 0.00 C ATOM 677 CD1 TYR A 47 -9.768 9.358 9.396 1.00 0.00 C ATOM 678 CD2 TYR A 47 -10.718 10.275 7.354 1.00 0.00 C ATOM 679 CE1 TYR A 47 -8.957 8.493 8.648 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.881 9.430 6.592 1.00 0.00 C ATOM 681 CZ TYR A 47 -9.002 8.531 7.242 1.00 0.00 C ATOM 682 OH TYR A 47 -8.200 7.686 6.541 1.00 0.00 O ATOM 0 H TYR A 47 -12.417 11.952 11.730 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.637 10.934 9.423 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.706 12.085 9.015 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.910 11.504 10.464 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -9.707 9.345 10.474 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -11.402 10.946 6.857 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -8.299 7.799 9.150 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -9.912 9.470 5.513 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.339 7.824 5.581 1.00 0.00 H new ATOM 692 N HIS A 48 -12.290 8.519 11.228 1.00 0.00 N ATOM 693 CA HIS A 48 -12.288 7.069 11.418 1.00 0.00 C ATOM 694 C HIS A 48 -13.706 6.527 11.691 1.00 0.00 C ATOM 695 O HIS A 48 -14.137 5.592 11.019 1.00 0.00 O ATOM 696 CB HIS A 48 -11.312 6.713 12.550 1.00 0.00 C ATOM 697 CG HIS A 48 -10.926 5.252 12.598 1.00 0.00 C ATOM 698 ND1 HIS A 48 -11.763 4.155 12.543 1.00 0.00 N ATOM 699 CD2 HIS A 48 -9.647 4.770 12.689 1.00 0.00 C ATOM 700 CE1 HIS A 48 -11.004 3.049 12.599 1.00 0.00 C ATOM 701 NE2 HIS A 48 -9.700 3.369 12.683 1.00 0.00 N ATOM 0 H HIS A 48 -11.770 9.026 11.944 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.953 6.590 10.498 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.409 7.313 12.438 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.762 6.990 13.503 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.780 4.181 12.472 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.750 5.368 12.754 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.388 2.040 12.579 1.00 0.00 H new ATOM 709 N LEU A 49 -14.450 7.145 12.621 1.00 0.00 N ATOM 710 CA LEU A 49 -15.828 6.777 12.972 1.00 0.00 C ATOM 711 C LEU A 49 -16.790 6.939 11.788 1.00 0.00 C ATOM 712 O LEU A 49 -17.681 6.113 11.607 1.00 0.00 O ATOM 713 CB LEU A 49 -16.285 7.643 14.166 1.00 0.00 C ATOM 714 CG LEU A 49 -15.598 7.308 15.507 1.00 0.00 C ATOM 715 CD1 LEU A 49 -15.864 8.437 16.518 1.00 0.00 C ATOM 716 CD2 LEU A 49 -16.091 5.973 16.079 1.00 0.00 C ATOM 0 H LEU A 49 -14.100 7.935 13.163 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.845 5.722 13.245 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -16.098 8.691 13.930 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -17.362 7.531 14.287 1.00 0.00 H new ATOM 0 HG LEU A 49 -14.528 7.216 15.323 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -15.379 8.200 17.465 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -15.465 9.374 16.130 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -16.938 8.538 16.676 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.584 5.772 17.023 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -17.167 6.025 16.248 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -15.873 5.172 15.373 1.00 0.00 H new ATOM 728 N ILE A 50 -16.616 7.974 10.961 1.00 0.00 N ATOM 729 CA ILE A 50 -17.399 8.155 9.726 1.00 0.00 C ATOM 730 C ILE A 50 -17.060 7.080 8.692 1.00 0.00 C ATOM 731 O ILE A 50 -17.974 6.551 8.070 1.00 0.00 O ATOM 732 CB ILE A 50 -17.227 9.594 9.191 1.00 0.00 C ATOM 733 CG1 ILE A 50 -17.994 10.552 10.133 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.727 9.741 7.739 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.822 12.023 9.766 1.00 0.00 C ATOM 0 H ILE A 50 -15.930 8.711 11.125 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.458 8.025 9.951 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.166 9.841 9.175 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -19.054 10.301 10.111 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.651 10.397 11.156 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.585 10.770 7.408 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.164 9.070 7.091 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.786 9.487 7.691 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.385 12.641 10.466 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.766 12.289 9.815 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.192 12.191 8.754 1.00 0.00 H new ATOM 747 N ILE A 51 -15.790 6.705 8.528 1.00 0.00 N ATOM 748 CA ILE A 51 -15.401 5.584 7.652 1.00 0.00 C ATOM 749 C ILE A 51 -15.974 4.251 8.165 1.00 0.00 C ATOM 750 O ILE A 51 -16.491 3.479 7.359 1.00 0.00 O ATOM 751 CB ILE A 51 -13.868 5.580 7.414 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.538 6.758 6.466 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.374 4.247 6.819 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.052 6.969 6.155 1.00 0.00 C ATOM 0 H ILE A 51 -15.004 7.161 8.991 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.849 5.722 6.668 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.355 5.694 8.369 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.068 6.602 5.526 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -13.931 7.675 6.906 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.295 4.293 6.670 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.612 3.433 7.503 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.865 4.072 5.862 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.938 7.819 5.483 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.511 7.163 7.081 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -11.649 6.075 5.680 1.00 0.00 H new ATOM 766 N ASP A 52 -15.985 4.007 9.478 1.00 0.00 N ATOM 767 CA ASP A 52 -16.645 2.837 10.079 1.00 0.00 C ATOM 768 C ASP A 52 -18.160 2.820 9.797 1.00 0.00 C ATOM 769 O ASP A 52 -18.695 1.795 9.369 1.00 0.00 O ATOM 770 CB ASP A 52 -16.392 2.793 11.597 1.00 0.00 C ATOM 771 CG ASP A 52 -14.928 2.536 11.990 1.00 0.00 C ATOM 772 OD1 ASP A 52 -14.290 1.622 11.411 1.00 0.00 O ATOM 773 OD2 ASP A 52 -14.438 3.204 12.933 1.00 0.00 O ATOM 0 H ASP A 52 -15.535 4.617 10.161 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.211 1.951 9.616 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -16.712 3.739 12.034 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -17.015 2.013 12.034 1.00 0.00 H new ATOM 778 N ASN A 53 -18.854 3.952 9.968 1.00 0.00 N ATOM 779 CA ASN A 53 -20.282 4.084 9.650 1.00 0.00 C ATOM 780 C ASN A 53 -20.556 3.888 8.146 1.00 0.00 C ATOM 781 O ASN A 53 -21.469 3.151 7.779 1.00 0.00 O ATOM 782 CB ASN A 53 -20.815 5.437 10.158 1.00 0.00 C ATOM 783 CG ASN A 53 -21.234 5.364 11.624 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.408 5.218 11.941 1.00 0.00 O ATOM 785 ND2 ASN A 53 -20.302 5.461 12.556 1.00 0.00 N ATOM 0 H ASN A 53 -18.438 4.808 10.334 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.821 3.289 10.166 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.046 6.200 10.037 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -21.667 5.744 9.551 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -20.560 5.414 13.542 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -19.325 5.583 12.289 1.00 0.00 H new ATOM 792 N ARG A 54 -19.728 4.476 7.278 1.00 0.00 N ATOM 793 CA ARG A 54 -19.802 4.376 5.812 1.00 0.00 C ATOM 794 C ARG A 54 -19.557 2.944 5.295 1.00 0.00 C ATOM 795 O ARG A 54 -20.214 2.508 4.349 1.00 0.00 O ATOM 796 CB ARG A 54 -18.787 5.387 5.259 1.00 0.00 C ATOM 797 CG ARG A 54 -18.648 5.478 3.733 1.00 0.00 C ATOM 798 CD ARG A 54 -17.656 6.610 3.438 1.00 0.00 C ATOM 799 NE ARG A 54 -17.286 6.685 2.014 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.054 6.668 1.517 1.00 0.00 C ATOM 801 NH1 ARG A 54 -14.995 6.315 2.211 1.00 0.00 N ATOM 802 NH2 ARG A 54 -15.842 7.041 0.285 1.00 0.00 N ATOM 0 H ARG A 54 -18.952 5.061 7.588 1.00 0.00 H new ATOM 0 HA ARG A 54 -20.808 4.610 5.464 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.056 6.375 5.633 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.808 5.145 5.674 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.289 4.534 3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.613 5.681 3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.093 7.560 3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.756 6.464 4.036 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.051 6.757 1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -15.095 6.034 3.186 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.073 6.322 1.774 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -16.622 7.346 -0.297 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.896 7.028 -0.096 1.00 0.00 H new ATOM 816 N ARG A 55 -18.640 2.208 5.931 1.00 0.00 N ATOM 817 CA ARG A 55 -18.283 0.822 5.596 1.00 0.00 C ATOM 818 C ARG A 55 -19.277 -0.209 6.168 1.00 0.00 C ATOM 819 O ARG A 55 -19.789 -1.044 5.425 1.00 0.00 O ATOM 820 CB ARG A 55 -16.844 0.577 6.095 1.00 0.00 C ATOM 821 CG ARG A 55 -16.238 -0.801 5.784 1.00 0.00 C ATOM 822 CD ARG A 55 -15.820 -1.022 4.320 1.00 0.00 C ATOM 823 NE ARG A 55 -16.965 -1.232 3.413 1.00 0.00 N ATOM 824 CZ ARG A 55 -17.653 -2.357 3.239 1.00 0.00 C ATOM 825 NH1 ARG A 55 -17.397 -3.453 3.925 1.00 0.00 N ATOM 826 NH2 ARG A 55 -18.626 -2.393 2.355 1.00 0.00 N ATOM 0 H ARG A 55 -18.106 2.572 6.721 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.336 0.687 4.516 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.198 1.340 5.662 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.828 0.721 7.175 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.365 -0.947 6.420 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.963 -1.568 6.057 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -15.248 -0.159 3.978 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -15.158 -1.886 4.265 1.00 0.00 H new ATOM 0 HE ARG A 55 -17.261 -0.428 2.860 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -16.649 -3.458 4.618 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -17.947 -4.296 3.763 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -18.849 -1.562 1.808 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -19.158 -3.252 2.216 1.00 0.00 H new