USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 355 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 16 THR OG1 : rot -108:sc= -0.617 USER MOD Single : A 18 HIS : no HD1:sc=-0.000932 X(o=-0.00093,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00615) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= -0.21 (180deg=-0.694) USER MOD Single : A 29 GLN : amide:sc= -0.43 X(o=-0.43,f=0) USER MOD Single : A 30 HIS :FLIP no HD1:sc= -0.381 F(o=-1,f=-0.38) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.06 X(o=-1.1,f=-0.71) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -129:sc= -0.32 (180deg=-1.05!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot -58:sc= 0.06 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 4:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 -0.268 1.423 1.644 1.00 0.00 N ATOM 187 CA TRP A 15 -0.938 0.656 0.599 1.00 0.00 C ATOM 188 C TRP A 15 -1.322 1.554 -0.572 1.00 0.00 C ATOM 189 O TRP A 15 -1.923 2.613 -0.387 1.00 0.00 O ATOM 190 CB TRP A 15 -2.184 -0.030 1.161 1.00 0.00 C ATOM 191 CG TRP A 15 -1.891 -1.339 1.830 1.00 0.00 C ATOM 192 CD1 TRP A 15 -1.939 -1.604 3.169 1.00 0.00 C ATOM 193 CD2 TRP A 15 -1.502 -2.559 1.191 1.00 0.00 C ATOM 194 NE1 TRP A 15 -1.604 -2.916 3.400 1.00 0.00 N ATOM 195 CE2 TRP A 15 -1.332 -3.524 2.203 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.283 -2.932 -0.138 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -0.952 -4.835 1.926 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -0.906 -4.233 -0.411 1.00 0.00 C ATOM 199 CH2 TRP A 15 -0.745 -5.172 0.616 1.00 0.00 C ATOM 0 HA TRP A 15 -0.245 -0.104 0.239 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.665 0.636 1.877 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.895 -0.195 0.352 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.202 -0.888 3.933 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.564 -3.365 4.315 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -1.406 -2.216 -0.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.825 -5.560 2.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.732 -4.531 -1.434 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.452 -6.182 0.369 1.00 0.00 H new ATOM 210 N THR A 16 -0.971 1.123 -1.781 1.00 0.00 N ATOM 211 CA THR A 16 -1.278 1.889 -2.983 1.00 0.00 C ATOM 212 C THR A 16 -2.042 1.041 -3.994 1.00 0.00 C ATOM 213 O THR A 16 -2.018 -0.188 -3.932 1.00 0.00 O ATOM 214 CB THR A 16 0.002 2.430 -3.646 1.00 0.00 C ATOM 215 OG1 THR A 16 0.899 1.351 -3.933 1.00 0.00 O ATOM 216 CG2 THR A 16 0.692 3.443 -2.745 1.00 0.00 C ATOM 0 H THR A 16 -0.475 0.249 -1.953 1.00 0.00 H new ATOM 0 HA THR A 16 -1.900 2.729 -2.673 1.00 0.00 H new ATOM 0 HB THR A 16 -0.279 2.926 -4.575 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.661 1.387 -3.318 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.594 3.811 -3.235 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.018 4.277 -2.552 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.960 2.968 -1.801 1.00 0.00 H new ATOM 224 N ASP A 17 -2.718 1.705 -4.924 1.00 0.00 N ATOM 225 CA ASP A 17 -3.488 1.011 -5.951 1.00 0.00 C ATOM 226 C ASP A 17 -2.626 -0.017 -6.675 1.00 0.00 C ATOM 227 O ASP A 17 -3.068 -1.135 -6.944 1.00 0.00 O ATOM 228 CB ASP A 17 -4.058 2.015 -6.955 1.00 0.00 C ATOM 229 CG ASP A 17 -5.019 1.371 -7.935 1.00 0.00 C ATOM 230 OD1 ASP A 17 -4.545 0.741 -8.903 1.00 0.00 O ATOM 231 OD2 ASP A 17 -6.246 1.497 -7.733 1.00 0.00 O ATOM 0 H ASP A 17 -2.749 2.722 -4.989 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.311 0.489 -5.463 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.572 2.811 -6.416 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.239 2.479 -7.505 1.00 0.00 H new ATOM 236 N HIS A 18 -1.393 0.368 -6.989 1.00 0.00 N ATOM 237 CA HIS A 18 -0.468 -0.521 -7.683 1.00 0.00 C ATOM 238 C HIS A 18 -0.234 -1.797 -6.879 1.00 0.00 C ATOM 239 O HIS A 18 -0.204 -2.894 -7.434 1.00 0.00 O ATOM 240 CB HIS A 18 0.863 0.188 -7.935 1.00 0.00 C ATOM 241 CG HIS A 18 0.743 1.389 -8.821 1.00 0.00 C ATOM 242 ND1 HIS A 18 1.568 2.489 -8.713 1.00 0.00 N ATOM 243 CD2 HIS A 18 -0.110 1.659 -9.837 1.00 0.00 C ATOM 244 CE1 HIS A 18 1.226 3.384 -9.622 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.210 2.904 -10.318 1.00 0.00 N ATOM 0 H HIS A 18 -1.011 1.289 -6.774 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.913 -0.792 -8.640 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.290 0.493 -6.979 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.561 -0.517 -8.385 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.896 1.014 -10.201 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.696 4.345 -9.771 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.260 3.381 -11.087 1.00 0.00 H new ATOM 253 N GLU A 19 -0.069 -1.643 -5.569 1.00 0.00 N ATOM 254 CA GLU A 19 0.163 -2.783 -4.690 1.00 0.00 C ATOM 255 C GLU A 19 -1.151 -3.471 -4.332 1.00 0.00 C ATOM 256 O GLU A 19 -1.164 -4.623 -3.898 1.00 0.00 O ATOM 257 CB GLU A 19 0.880 -2.334 -3.415 1.00 0.00 C ATOM 258 CG GLU A 19 2.370 -2.101 -3.604 1.00 0.00 C ATOM 259 CD GLU A 19 2.681 -0.714 -4.130 1.00 0.00 C ATOM 260 OE1 GLU A 19 2.499 -0.486 -5.345 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.106 0.145 -3.329 1.00 0.00 O ATOM 0 H GLU A 19 -0.092 -0.741 -5.093 1.00 0.00 H new ATOM 0 HA GLU A 19 0.793 -3.496 -5.221 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.420 -1.414 -3.054 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.734 -3.088 -2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.880 -2.247 -2.652 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.765 -2.845 -4.296 1.00 0.00 H new ATOM 268 N LYS A 20 -2.256 -2.756 -4.516 1.00 0.00 N ATOM 269 CA LYS A 20 -3.576 -3.295 -4.215 1.00 0.00 C ATOM 270 C LYS A 20 -3.967 -4.372 -5.221 1.00 0.00 C ATOM 271 O LYS A 20 -4.360 -5.475 -4.842 1.00 0.00 O ATOM 272 CB LYS A 20 -4.620 -2.176 -4.218 1.00 0.00 C ATOM 273 CG LYS A 20 -4.703 -1.418 -2.905 1.00 0.00 C ATOM 274 CD LYS A 20 -5.642 -0.228 -3.006 1.00 0.00 C ATOM 275 CE LYS A 20 -5.954 0.355 -1.636 1.00 0.00 C ATOM 276 NZ LYS A 20 -4.923 1.339 -1.205 1.00 0.00 N ATOM 0 H LYS A 20 -2.263 -1.800 -4.873 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.539 -3.746 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.386 -1.474 -5.019 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.597 -2.603 -4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.048 -2.089 -2.118 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.709 -1.075 -2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.191 0.540 -3.635 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.568 -0.535 -3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.930 0.839 -1.661 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.016 -0.450 -0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.153 1.688 -0.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.990 0.880 -1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.905 2.137 -1.871 1.00 0.00 H new ATOM 290 N GLU A 21 -3.855 -4.045 -6.505 1.00 0.00 N ATOM 291 CA GLU A 21 -4.197 -4.986 -7.565 1.00 0.00 C ATOM 292 C GLU A 21 -3.642 -6.374 -7.260 1.00 0.00 C ATOM 293 O GLU A 21 -4.286 -7.386 -7.537 1.00 0.00 O ATOM 294 CB GLU A 21 -3.657 -4.492 -8.909 1.00 0.00 C ATOM 295 CG GLU A 21 -2.190 -4.096 -8.867 1.00 0.00 C ATOM 296 CD GLU A 21 -1.524 -4.183 -10.227 1.00 0.00 C ATOM 297 OE1 GLU A 21 -1.513 -5.286 -10.812 1.00 0.00 O ATOM 298 OE2 GLU A 21 -1.013 -3.148 -10.705 1.00 0.00 O ATOM 0 H GLU A 21 -3.530 -3.136 -6.836 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.284 -5.053 -7.621 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.792 -5.275 -9.655 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.247 -3.635 -9.235 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.103 -3.078 -8.488 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.663 -4.743 -8.166 1.00 0.00 H new ATOM 305 N ILE A 22 -2.442 -6.413 -6.691 1.00 0.00 N ATOM 306 CA ILE A 22 -1.800 -7.676 -6.348 1.00 0.00 C ATOM 307 C ILE A 22 -2.594 -8.425 -5.283 1.00 0.00 C ATOM 308 O ILE A 22 -3.024 -9.559 -5.497 1.00 0.00 O ATOM 309 CB ILE A 22 -0.362 -7.457 -5.841 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.513 -6.882 -6.957 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.221 -8.764 -5.322 1.00 0.00 C ATOM 312 CD1 ILE A 22 0.539 -5.370 -6.986 1.00 0.00 C ATOM 0 H ILE A 22 -1.895 -5.585 -6.458 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.768 -8.272 -7.260 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.386 -6.741 -5.019 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.531 -7.253 -6.837 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.151 -7.250 -7.917 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.237 -8.594 -4.967 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.392 -9.135 -4.501 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.236 -9.500 -6.126 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.178 -5.033 -7.802 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.472 -4.992 -7.137 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.929 -4.995 -6.040 1.00 0.00 H new ATOM 324 N PHE A 23 -2.787 -7.783 -4.136 1.00 0.00 N ATOM 325 CA PHE A 23 -3.530 -8.389 -3.037 1.00 0.00 C ATOM 326 C PHE A 23 -4.782 -9.094 -3.550 1.00 0.00 C ATOM 327 O PHE A 23 -5.012 -10.267 -3.257 1.00 0.00 O ATOM 328 CB PHE A 23 -3.917 -7.324 -2.008 1.00 0.00 C ATOM 329 CG PHE A 23 -4.425 -7.897 -0.715 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.664 -8.512 -0.654 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.662 -7.819 0.439 1.00 0.00 C ATOM 332 CE1 PHE A 23 -6.134 -9.038 0.534 1.00 0.00 C ATOM 333 CE2 PHE A 23 -4.126 -8.344 1.630 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.364 -8.957 1.677 1.00 0.00 C ATOM 0 H PHE A 23 -2.440 -6.844 -3.943 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.887 -9.129 -2.561 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.050 -6.697 -1.802 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.683 -6.678 -2.436 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.270 -8.581 -1.545 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.693 -7.342 0.407 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.104 -9.512 0.568 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.522 -8.275 2.523 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.728 -9.372 2.605 1.00 0.00 H new ATOM 344 N LYS A 24 -5.589 -8.369 -4.318 1.00 0.00 N ATOM 345 CA LYS A 24 -6.818 -8.924 -4.875 1.00 0.00 C ATOM 346 C LYS A 24 -6.574 -10.312 -5.457 1.00 0.00 C ATOM 347 O LYS A 24 -7.222 -11.282 -5.064 1.00 0.00 O ATOM 348 CB LYS A 24 -7.375 -7.996 -5.957 1.00 0.00 C ATOM 349 CG LYS A 24 -8.715 -8.446 -6.513 1.00 0.00 C ATOM 350 CD LYS A 24 -9.444 -7.306 -7.204 1.00 0.00 C ATOM 351 CE LYS A 24 -10.736 -7.782 -7.850 1.00 0.00 C ATOM 352 NZ LYS A 24 -11.377 -6.711 -8.663 1.00 0.00 N ATOM 0 H LYS A 24 -5.414 -7.396 -4.569 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.546 -9.011 -4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.481 -6.993 -5.544 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.656 -7.931 -6.773 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.561 -9.262 -7.219 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.333 -8.837 -5.704 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.665 -6.522 -6.480 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.797 -6.866 -7.963 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.529 -8.644 -8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.428 -8.114 -7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.254 -7.075 -9.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.598 -5.898 -8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.727 -6.412 -9.417 1.00 0.00 H new ATOM 366 N ASP A 25 -5.635 -10.399 -6.393 1.00 0.00 N ATOM 367 CA ASP A 25 -5.304 -11.670 -7.027 1.00 0.00 C ATOM 368 C ASP A 25 -4.796 -12.674 -5.998 1.00 0.00 C ATOM 369 O ASP A 25 -5.294 -13.797 -5.912 1.00 0.00 O ATOM 370 CB ASP A 25 -4.251 -11.462 -8.117 1.00 0.00 C ATOM 371 CG ASP A 25 -3.959 -12.733 -8.890 1.00 0.00 C ATOM 372 OD1 ASP A 25 -4.022 -13.823 -8.285 1.00 0.00 O ATOM 373 OD2 ASP A 25 -3.667 -12.637 -10.100 1.00 0.00 O ATOM 0 H ASP A 25 -5.090 -9.605 -6.729 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.211 -12.069 -7.480 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.594 -10.691 -8.807 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.330 -11.096 -7.663 1.00 0.00 H new ATOM 378 N LYS A 26 -3.801 -12.264 -5.219 1.00 0.00 N ATOM 379 CA LYS A 26 -3.224 -13.127 -4.195 1.00 0.00 C ATOM 380 C LYS A 26 -4.318 -13.793 -3.366 1.00 0.00 C ATOM 381 O LYS A 26 -4.423 -15.019 -3.328 1.00 0.00 O ATOM 382 CB LYS A 26 -2.297 -12.321 -3.282 1.00 0.00 C ATOM 383 CG LYS A 26 -1.155 -11.644 -4.020 1.00 0.00 C ATOM 384 CD LYS A 26 -0.057 -12.634 -4.374 1.00 0.00 C ATOM 385 CE LYS A 26 0.691 -12.210 -5.629 1.00 0.00 C ATOM 386 NZ LYS A 26 -0.197 -12.188 -6.824 1.00 0.00 N ATOM 0 H LYS A 26 -3.377 -11.338 -5.277 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.646 -13.905 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.882 -11.563 -2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.885 -12.983 -2.521 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.534 -11.178 -4.930 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.742 -10.847 -3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.643 -12.716 -3.542 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.491 -13.622 -4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.121 -11.220 -5.478 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.521 -12.894 -5.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.372 -12.334 -7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.905 -12.946 -6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.679 -11.268 -6.881 1.00 0.00 H new ATOM 400 N PHE A 27 -5.131 -12.977 -2.703 1.00 0.00 N ATOM 401 CA PHE A 27 -6.218 -13.488 -1.875 1.00 0.00 C ATOM 402 C PHE A 27 -6.983 -14.592 -2.601 1.00 0.00 C ATOM 403 O PHE A 27 -7.134 -15.700 -2.086 1.00 0.00 O ATOM 404 CB PHE A 27 -7.173 -12.356 -1.494 1.00 0.00 C ATOM 405 CG PHE A 27 -8.082 -12.698 -0.348 1.00 0.00 C ATOM 406 CD1 PHE A 27 -7.694 -12.453 0.959 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.325 -13.266 -0.579 1.00 0.00 C ATOM 408 CE1 PHE A 27 -8.528 -12.767 2.015 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.164 -13.580 0.473 1.00 0.00 C ATOM 410 CZ PHE A 27 -9.765 -13.332 1.772 1.00 0.00 C ATOM 0 H PHE A 27 -5.058 -11.960 -2.723 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.783 -13.908 -0.968 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.590 -11.472 -1.234 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.778 -12.095 -2.362 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.728 -12.011 1.155 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.641 -13.465 -1.592 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.213 -12.571 3.029 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.132 -14.019 0.280 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.418 -13.579 2.596 1.00 0.00 H new ATOM 420 N ILE A 28 -7.465 -14.278 -3.799 1.00 0.00 N ATOM 421 CA ILE A 28 -8.214 -15.241 -4.596 1.00 0.00 C ATOM 422 C ILE A 28 -7.503 -16.590 -4.640 1.00 0.00 C ATOM 423 O ILE A 28 -8.115 -17.632 -4.413 1.00 0.00 O ATOM 424 CB ILE A 28 -8.424 -14.738 -6.037 1.00 0.00 C ATOM 425 CG1 ILE A 28 -9.181 -13.408 -6.030 1.00 0.00 C ATOM 426 CG2 ILE A 28 -9.174 -15.776 -6.857 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.907 -12.550 -7.245 1.00 0.00 C ATOM 0 H ILE A 28 -7.350 -13.365 -4.238 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.185 -15.360 -4.116 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.448 -14.578 -6.496 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.251 -13.609 -5.971 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.911 -12.850 -5.133 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -9.314 -15.405 -7.872 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.600 -16.702 -6.885 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.146 -15.966 -6.402 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.477 -11.624 -7.172 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.843 -12.319 -7.295 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.204 -13.089 -8.145 1.00 0.00 H new ATOM 439 N GLN A 29 -6.206 -16.561 -4.932 1.00 0.00 N ATOM 440 CA GLN A 29 -5.412 -17.780 -5.004 1.00 0.00 C ATOM 441 C GLN A 29 -5.551 -18.597 -3.723 1.00 0.00 C ATOM 442 O GLN A 29 -5.731 -19.815 -3.768 1.00 0.00 O ATOM 443 CB GLN A 29 -3.940 -17.443 -5.249 1.00 0.00 C ATOM 444 CG GLN A 29 -3.655 -16.955 -6.660 1.00 0.00 C ATOM 445 CD GLN A 29 -3.327 -18.085 -7.614 1.00 0.00 C ATOM 446 OE1 GLN A 29 -2.169 -18.286 -7.982 1.00 0.00 O ATOM 447 NE2 GLN A 29 -4.347 -18.833 -8.021 1.00 0.00 N ATOM 0 H GLN A 29 -5.684 -15.706 -5.122 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.785 -18.376 -5.837 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.628 -16.677 -4.539 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.335 -18.328 -5.050 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.522 -16.410 -7.033 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -2.822 -16.252 -6.636 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.291 -18.631 -7.691 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.186 -19.609 -8.663 1.00 0.00 H new ATOM 456 N HIS A 30 -5.468 -17.920 -2.583 1.00 0.00 N ATOM 457 CA HIS A 30 -5.585 -18.583 -1.289 1.00 0.00 C ATOM 458 C HIS A 30 -6.063 -17.605 -0.219 1.00 0.00 C ATOM 459 O HIS A 30 -5.312 -16.754 0.258 1.00 0.00 O ATOM 460 CB HIS A 30 -4.243 -19.189 -0.880 1.00 0.00 C ATOM 461 CG HIS A 30 -3.974 -20.525 -1.503 1.00 0.00 C ATOM 462 ND1 HIS A 30 -3.342 -20.854 -2.653 1.00 0.00 N flip ATOM 463 CD2 HIS A 30 -4.376 -21.715 -0.934 1.00 0.00 C flip ATOM 464 CE1 HIS A 30 -3.371 -22.223 -2.756 1.00 0.00 C flip ATOM 465 NE2 HIS A 30 -4.001 -22.719 -1.706 1.00 0.00 N flip ATOM 0 H HIS A 30 -5.320 -16.912 -2.528 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.322 -19.381 -1.382 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.444 -18.501 -1.156 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.215 -19.291 0.205 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.914 -21.811 -0.002 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.947 -22.801 -3.564 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.169 -23.708 -1.523 1.00 0.00 H new ATOM 473 N PRO A 31 -7.341 -17.729 0.168 1.00 0.00 N ATOM 474 CA PRO A 31 -7.947 -16.865 1.185 1.00 0.00 C ATOM 475 C PRO A 31 -7.396 -17.139 2.581 1.00 0.00 C ATOM 476 O PRO A 31 -7.043 -18.271 2.909 1.00 0.00 O ATOM 477 CB PRO A 31 -9.433 -17.226 1.117 1.00 0.00 C ATOM 478 CG PRO A 31 -9.462 -18.615 0.582 1.00 0.00 C ATOM 479 CD PRO A 31 -8.293 -18.722 -0.358 1.00 0.00 C ATOM 0 HA PRO A 31 -7.741 -15.811 1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.899 -17.171 2.101 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.977 -16.540 0.468 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.383 -19.345 1.388 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -10.400 -18.814 0.063 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.868 -19.726 -0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.581 -18.498 -1.385 1.00 0.00 H new ATOM 487 N LYS A 32 -7.326 -16.094 3.399 1.00 0.00 N ATOM 488 CA LYS A 32 -6.820 -16.222 4.760 1.00 0.00 C ATOM 489 C LYS A 32 -5.380 -16.726 4.761 1.00 0.00 C ATOM 490 O LYS A 32 -5.006 -17.562 5.583 1.00 0.00 O ATOM 491 CB LYS A 32 -7.705 -17.172 5.569 1.00 0.00 C ATOM 492 CG LYS A 32 -9.110 -16.644 5.803 1.00 0.00 C ATOM 493 CD LYS A 32 -9.922 -17.587 6.676 1.00 0.00 C ATOM 494 CE LYS A 32 -10.560 -18.695 5.854 1.00 0.00 C ATOM 495 NZ LYS A 32 -11.538 -19.486 6.653 1.00 0.00 N ATOM 0 H LYS A 32 -7.613 -15.149 3.143 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.841 -15.235 5.222 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.767 -18.128 5.049 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.233 -17.363 6.533 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.057 -15.664 6.276 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.613 -16.509 4.846 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.278 -18.023 7.439 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.698 -17.026 7.197 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.063 -18.262 4.989 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.783 -19.357 5.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.951 -20.231 6.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.053 -19.920 7.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.293 -18.859 6.996 1.00 0.00 H new ATOM 509 N ASN A 33 -4.577 -16.212 3.835 1.00 0.00 N ATOM 510 CA ASN A 33 -3.178 -16.611 3.730 1.00 0.00 C ATOM 511 C ASN A 33 -2.258 -15.398 3.834 1.00 0.00 C ATOM 512 O ASN A 33 -1.297 -15.269 3.076 1.00 0.00 O ATOM 513 CB ASN A 33 -2.932 -17.340 2.407 1.00 0.00 C ATOM 514 CG ASN A 33 -3.234 -18.823 2.499 1.00 0.00 C ATOM 515 OD1 ASN A 33 -4.353 -19.222 2.821 1.00 0.00 O ATOM 516 ND2 ASN A 33 -2.233 -19.648 2.217 1.00 0.00 N ATOM 0 H ASN A 33 -4.871 -15.519 3.147 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.955 -17.286 4.556 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.551 -16.894 1.629 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.893 -17.201 2.107 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.375 -20.657 2.263 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.322 -19.273 1.954 1.00 0.00 H new ATOM 523 N PHE A 34 -2.559 -14.514 4.779 1.00 0.00 N ATOM 524 CA PHE A 34 -1.759 -13.312 4.983 1.00 0.00 C ATOM 525 C PHE A 34 -0.278 -13.597 4.751 1.00 0.00 C ATOM 526 O PHE A 34 0.382 -12.915 3.969 1.00 0.00 O ATOM 527 CB PHE A 34 -1.969 -12.769 6.398 1.00 0.00 C ATOM 528 CG PHE A 34 -3.415 -12.582 6.760 1.00 0.00 C ATOM 529 CD1 PHE A 34 -4.260 -11.852 5.939 1.00 0.00 C ATOM 530 CD2 PHE A 34 -3.928 -13.135 7.922 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.591 -11.680 6.269 1.00 0.00 C ATOM 532 CE2 PHE A 34 -5.259 -12.965 8.257 1.00 0.00 C ATOM 533 CZ PHE A 34 -6.090 -12.236 7.430 1.00 0.00 C ATOM 0 H PHE A 34 -3.351 -14.607 5.415 1.00 0.00 H new ATOM 0 HA PHE A 34 -2.084 -12.563 4.261 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.509 -13.452 7.113 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.453 -11.814 6.492 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.874 -11.413 5.031 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -3.282 -13.705 8.573 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.240 -11.111 5.619 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.648 -13.402 9.165 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.129 -12.101 7.691 1.00 0.00 H new ATOM 543 N GLY A 35 0.238 -14.613 5.437 1.00 0.00 N ATOM 544 CA GLY A 35 1.636 -14.971 5.293 1.00 0.00 C ATOM 545 C GLY A 35 2.040 -15.158 3.844 1.00 0.00 C ATOM 546 O GLY A 35 2.976 -14.516 3.365 1.00 0.00 O ATOM 0 H GLY A 35 -0.288 -15.194 6.090 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.255 -14.194 5.742 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.831 -15.892 5.843 1.00 0.00 H new ATOM 550 N LEU A 36 1.336 -16.042 3.144 1.00 0.00 N ATOM 551 CA LEU A 36 1.627 -16.312 1.741 1.00 0.00 C ATOM 552 C LEU A 36 1.577 -15.030 0.916 1.00 0.00 C ATOM 553 O LEU A 36 2.539 -14.684 0.230 1.00 0.00 O ATOM 554 CB LEU A 36 0.633 -17.332 1.181 1.00 0.00 C ATOM 555 CG LEU A 36 1.092 -18.110 -0.053 1.00 0.00 C ATOM 556 CD1 LEU A 36 2.105 -19.175 0.335 1.00 0.00 C ATOM 557 CD2 LEU A 36 -0.100 -18.736 -0.762 1.00 0.00 C ATOM 0 H LEU A 36 0.560 -16.583 3.526 1.00 0.00 H new ATOM 0 HA LEU A 36 2.635 -16.722 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.395 -18.047 1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.291 -16.810 0.934 1.00 0.00 H new ATOM 0 HG LEU A 36 1.573 -17.414 -0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.421 -19.719 -0.555 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.971 -18.702 0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.650 -19.869 1.042 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.245 -19.286 -1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.610 -19.419 -0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.790 -17.952 -1.074 1.00 0.00 H new ATOM 569 N ILE A 37 0.451 -14.330 0.991 1.00 0.00 N ATOM 570 CA ILE A 37 0.278 -13.083 0.254 1.00 0.00 C ATOM 571 C ILE A 37 1.481 -12.165 0.437 1.00 0.00 C ATOM 572 O ILE A 37 1.893 -11.472 -0.493 1.00 0.00 O ATOM 573 CB ILE A 37 -0.995 -12.339 0.698 1.00 0.00 C ATOM 574 CG1 ILE A 37 -2.230 -13.212 0.463 1.00 0.00 C ATOM 575 CG2 ILE A 37 -1.123 -11.018 -0.046 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.443 -12.766 1.251 1.00 0.00 C ATOM 0 H ILE A 37 -0.355 -14.604 1.553 1.00 0.00 H new ATOM 0 HA ILE A 37 0.185 -13.349 -0.799 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.921 -12.127 1.765 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.474 -13.204 -0.599 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.993 -14.242 0.728 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.028 -10.504 0.279 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.255 -10.395 0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.178 -11.208 -1.118 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.281 -13.429 1.036 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.217 -12.800 2.317 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.706 -11.747 0.969 1.00 0.00 H new ATOM 588 N ALA A 38 2.040 -12.165 1.643 1.00 0.00 N ATOM 589 CA ALA A 38 3.198 -11.333 1.948 1.00 0.00 C ATOM 590 C ALA A 38 4.437 -11.825 1.207 1.00 0.00 C ATOM 591 O ALA A 38 5.252 -11.028 0.742 1.00 0.00 O ATOM 592 CB ALA A 38 3.452 -11.312 3.448 1.00 0.00 C ATOM 0 H ALA A 38 1.710 -12.732 2.424 1.00 0.00 H new ATOM 0 HA ALA A 38 2.984 -10.318 1.612 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.319 -10.687 3.661 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.579 -10.907 3.959 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.640 -12.326 3.799 1.00 0.00 H new ATOM 598 N SER A 39 4.574 -13.144 1.102 1.00 0.00 N ATOM 599 CA SER A 39 5.716 -13.743 0.422 1.00 0.00 C ATOM 600 C SER A 39 6.071 -12.957 -0.837 1.00 0.00 C ATOM 601 O SER A 39 7.225 -12.580 -1.043 1.00 0.00 O ATOM 602 CB SER A 39 5.416 -15.198 0.061 1.00 0.00 C ATOM 603 OG SER A 39 6.539 -15.816 -0.545 1.00 0.00 O ATOM 0 H SER A 39 3.908 -13.818 1.480 1.00 0.00 H new ATOM 0 HA SER A 39 6.568 -13.714 1.101 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.135 -15.748 0.959 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.564 -15.239 -0.618 1.00 0.00 H new ATOM 0 HG SER A 39 6.322 -16.746 -0.765 1.00 0.00 H new ATOM 609 N TYR A 40 5.071 -12.714 -1.677 1.00 0.00 N ATOM 610 CA TYR A 40 5.277 -11.976 -2.918 1.00 0.00 C ATOM 611 C TYR A 40 5.761 -10.557 -2.634 1.00 0.00 C ATOM 612 O TYR A 40 6.756 -10.104 -3.200 1.00 0.00 O ATOM 613 CB TYR A 40 3.981 -11.931 -3.730 1.00 0.00 C ATOM 614 CG TYR A 40 3.428 -13.299 -4.063 1.00 0.00 C ATOM 615 CD1 TYR A 40 2.660 -14.002 -3.144 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.673 -13.887 -5.298 1.00 0.00 C ATOM 617 CE1 TYR A 40 2.154 -15.252 -3.444 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.169 -15.135 -5.607 1.00 0.00 C ATOM 619 CZ TYR A 40 2.411 -15.814 -4.677 1.00 0.00 C ATOM 620 OH TYR A 40 1.907 -17.059 -4.980 1.00 0.00 O ATOM 0 H TYR A 40 4.110 -13.017 -1.521 1.00 0.00 H new ATOM 0 HA TYR A 40 6.043 -12.493 -3.496 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.231 -11.371 -3.171 1.00 0.00 H new ATOM 0 HB3 TYR A 40 4.161 -11.386 -4.656 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.455 -13.564 -2.178 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.268 -13.359 -6.029 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.560 -15.786 -2.717 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.368 -15.577 -6.572 1.00 0.00 H new ATOM 0 HH TYR A 40 2.178 -17.310 -5.888 1.00 0.00 H new ATOM 630 N LEU A 41 5.050 -9.862 -1.753 1.00 0.00 N ATOM 631 CA LEU A 41 5.407 -8.494 -1.391 1.00 0.00 C ATOM 632 C LEU A 41 6.564 -8.477 -0.398 1.00 0.00 C ATOM 633 O LEU A 41 6.366 -8.664 0.802 1.00 0.00 O ATOM 634 CB LEU A 41 4.197 -7.773 -0.796 1.00 0.00 C ATOM 635 CG LEU A 41 2.963 -7.676 -1.694 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.699 -7.569 -0.855 1.00 0.00 C ATOM 637 CD2 LEU A 41 3.082 -6.487 -2.637 1.00 0.00 C ATOM 0 H LEU A 41 4.223 -10.223 -1.276 1.00 0.00 H new ATOM 0 HA LEU A 41 5.723 -7.975 -2.296 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.912 -8.283 0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.501 -6.763 -0.520 1.00 0.00 H new ATOM 0 HG LEU A 41 2.901 -8.585 -2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.831 -7.501 -1.511 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.607 -8.451 -0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.752 -6.678 -0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.195 -6.433 -3.269 1.00 0.00 H new ATOM 0 HD22 LEU A 41 3.170 -5.569 -2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 41 3.966 -6.606 -3.263 1.00 0.00 H new ATOM 649 N GLU A 42 7.771 -8.250 -0.906 1.00 0.00 N ATOM 650 CA GLU A 42 8.959 -8.208 -0.062 1.00 0.00 C ATOM 651 C GLU A 42 8.940 -6.979 0.842 1.00 0.00 C ATOM 652 O GLU A 42 9.118 -7.085 2.056 1.00 0.00 O ATOM 653 CB GLU A 42 10.224 -8.202 -0.923 1.00 0.00 C ATOM 654 CG GLU A 42 11.400 -7.493 -0.273 1.00 0.00 C ATOM 655 CD GLU A 42 12.736 -8.073 -0.693 1.00 0.00 C ATOM 656 OE1 GLU A 42 12.903 -9.307 -0.596 1.00 0.00 O ATOM 657 OE2 GLU A 42 13.614 -7.295 -1.119 1.00 0.00 O ATOM 0 H GLU A 42 7.952 -8.092 -1.897 1.00 0.00 H new ATOM 0 HA GLU A 42 8.960 -9.100 0.565 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.508 -9.231 -1.144 1.00 0.00 H new ATOM 0 HB3 GLU A 42 10.002 -7.721 -1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 42 11.370 -6.435 -0.533 1.00 0.00 H new ATOM 0 HG3 GLU A 42 11.305 -7.558 0.811 1.00 0.00 H new ATOM 664 N ARG A 43 8.725 -5.813 0.241 1.00 0.00 N ATOM 665 CA ARG A 43 8.685 -4.563 0.991 1.00 0.00 C ATOM 666 C ARG A 43 7.695 -4.655 2.148 1.00 0.00 C ATOM 667 O ARG A 43 8.031 -4.351 3.293 1.00 0.00 O ATOM 668 CB ARG A 43 8.302 -3.403 0.070 1.00 0.00 C ATOM 669 CG ARG A 43 9.329 -3.123 -1.015 1.00 0.00 C ATOM 670 CD ARG A 43 10.485 -2.287 -0.487 1.00 0.00 C ATOM 671 NE ARG A 43 10.165 -0.862 -0.467 1.00 0.00 N ATOM 672 CZ ARG A 43 10.837 0.032 0.249 1.00 0.00 C ATOM 673 NH1 ARG A 43 11.861 -0.350 1.000 1.00 0.00 N ATOM 674 NH2 ARG A 43 10.486 1.311 0.214 1.00 0.00 N ATOM 0 H ARG A 43 8.576 -5.708 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 43 9.679 -4.381 1.399 1.00 0.00 H new ATOM 0 HB2 ARG A 43 7.342 -3.623 -0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 43 8.165 -2.503 0.670 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.710 -4.065 -1.408 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.851 -2.602 -1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 43 10.740 -2.616 0.521 1.00 0.00 H new ATOM 0 HD3 ARG A 43 11.365 -2.452 -1.108 1.00 0.00 H new ATOM 0 HE ARG A 43 9.382 -0.536 -1.034 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.134 -1.332 1.029 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.376 0.339 1.549 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.699 1.608 -0.363 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.003 1.997 0.764 1.00 0.00 H new ATOM 688 N LYS A 44 6.472 -5.076 1.843 1.00 0.00 N ATOM 689 CA LYS A 44 5.433 -5.209 2.856 1.00 0.00 C ATOM 690 C LYS A 44 5.817 -6.258 3.895 1.00 0.00 C ATOM 691 O LYS A 44 6.830 -6.943 3.755 1.00 0.00 O ATOM 692 CB LYS A 44 4.101 -5.586 2.204 1.00 0.00 C ATOM 693 CG LYS A 44 3.640 -4.597 1.147 1.00 0.00 C ATOM 694 CD LYS A 44 3.195 -3.284 1.770 1.00 0.00 C ATOM 695 CE LYS A 44 1.714 -3.305 2.117 1.00 0.00 C ATOM 696 NZ LYS A 44 1.465 -3.930 3.446 1.00 0.00 N ATOM 0 H LYS A 44 6.176 -5.331 0.901 1.00 0.00 H new ATOM 0 HA LYS A 44 5.325 -4.248 3.358 1.00 0.00 H new ATOM 0 HB2 LYS A 44 4.194 -6.573 1.750 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.336 -5.662 2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.451 -4.411 0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.817 -5.028 0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.778 -3.091 2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.396 -2.466 1.079 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.326 -2.286 2.116 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.169 -3.854 1.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.733 -4.663 3.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.344 -4.361 3.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.144 -3.203 4.117 1.00 0.00 H new ATOM 710 N SER A 45 5.000 -6.380 4.937 1.00 0.00 N ATOM 711 CA SER A 45 5.256 -7.344 6.000 1.00 0.00 C ATOM 712 C SER A 45 4.076 -8.299 6.164 1.00 0.00 C ATOM 713 O SER A 45 2.988 -8.053 5.644 1.00 0.00 O ATOM 714 CB SER A 45 5.527 -6.619 7.320 1.00 0.00 C ATOM 715 OG SER A 45 6.194 -5.388 7.099 1.00 0.00 O ATOM 0 H SER A 45 4.155 -5.823 5.067 1.00 0.00 H new ATOM 0 HA SER A 45 6.136 -7.925 5.725 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.586 -6.438 7.839 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.132 -7.252 7.969 1.00 0.00 H new ATOM 0 HG SER A 45 6.354 -4.944 7.958 1.00 0.00 H new ATOM 721 N VAL A 46 4.302 -9.389 6.891 1.00 0.00 N ATOM 722 CA VAL A 46 3.259 -10.379 7.125 1.00 0.00 C ATOM 723 C VAL A 46 2.107 -9.786 7.930 1.00 0.00 C ATOM 724 O VAL A 46 0.956 -9.771 7.493 1.00 0.00 O ATOM 725 CB VAL A 46 3.811 -11.609 7.870 1.00 0.00 C ATOM 726 CG1 VAL A 46 2.747 -12.207 8.778 1.00 0.00 C ATOM 727 CG2 VAL A 46 4.321 -12.646 6.880 1.00 0.00 C ATOM 0 H VAL A 46 5.198 -9.608 7.327 1.00 0.00 H new ATOM 0 HA VAL A 46 2.892 -10.689 6.147 1.00 0.00 H new ATOM 0 HB VAL A 46 4.647 -11.290 8.492 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.156 -13.075 9.295 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.433 -11.463 9.510 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.888 -12.513 8.180 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.707 -13.508 7.423 1.00 0.00 H new ATOM 0 HG22 VAL A 46 3.504 -12.962 6.231 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.117 -12.211 6.276 1.00 0.00 H new ATOM 737 N PRO A 47 2.423 -9.286 9.134 1.00 0.00 N ATOM 738 CA PRO A 47 1.428 -8.682 10.025 1.00 0.00 C ATOM 739 C PRO A 47 0.912 -7.347 9.497 1.00 0.00 C ATOM 740 O PRO A 47 0.079 -6.699 10.131 1.00 0.00 O ATOM 741 CB PRO A 47 2.200 -8.477 11.331 1.00 0.00 C ATOM 742 CG PRO A 47 3.627 -8.377 10.916 1.00 0.00 C ATOM 743 CD PRO A 47 3.774 -9.273 9.717 1.00 0.00 C ATOM 0 HA PRO A 47 0.542 -9.308 10.131 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.873 -7.574 11.846 1.00 0.00 H new ATOM 0 HB3 PRO A 47 2.045 -9.309 12.017 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.890 -7.349 10.669 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.291 -8.691 11.722 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.511 -8.886 9.014 1.00 0.00 H new ATOM 0 HD3 PRO A 47 4.099 -10.274 10.001 1.00 0.00 H new ATOM 751 N ASP A 48 1.410 -6.944 8.334 1.00 0.00 N ATOM 752 CA ASP A 48 0.998 -5.688 7.720 1.00 0.00 C ATOM 753 C ASP A 48 -0.227 -5.891 6.834 1.00 0.00 C ATOM 754 O ASP A 48 -1.135 -5.060 6.812 1.00 0.00 O ATOM 755 CB ASP A 48 2.145 -5.096 6.898 1.00 0.00 C ATOM 756 CG ASP A 48 3.074 -4.240 7.734 1.00 0.00 C ATOM 757 OD1 ASP A 48 3.490 -4.698 8.819 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.387 -3.109 7.304 1.00 0.00 O ATOM 0 H ASP A 48 2.100 -7.469 7.797 1.00 0.00 H new ATOM 0 HA ASP A 48 0.736 -4.992 8.517 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.715 -5.904 6.440 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.734 -4.495 6.086 1.00 0.00 H new ATOM 763 N CYS A 49 -0.244 -7.001 6.104 1.00 0.00 N ATOM 764 CA CYS A 49 -1.356 -7.314 5.214 1.00 0.00 C ATOM 765 C CYS A 49 -2.637 -7.553 6.007 1.00 0.00 C ATOM 766 O CYS A 49 -3.684 -6.982 5.702 1.00 0.00 O ATOM 767 CB CYS A 49 -1.029 -8.545 4.367 1.00 0.00 C ATOM 768 SG CYS A 49 0.073 -8.210 2.974 1.00 0.00 S ATOM 0 H CYS A 49 0.500 -7.699 6.111 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.512 -6.460 4.555 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.571 -9.301 5.005 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.959 -8.969 3.987 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.458 -7.303 2.209 1.00 0.00 H new ATOM 774 N VAL A 50 -2.546 -8.401 7.026 1.00 0.00 N ATOM 775 CA VAL A 50 -3.697 -8.717 7.864 1.00 0.00 C ATOM 776 C VAL A 50 -4.580 -7.491 8.068 1.00 0.00 C ATOM 777 O VAL A 50 -5.795 -7.549 7.873 1.00 0.00 O ATOM 778 CB VAL A 50 -3.259 -9.257 9.239 1.00 0.00 C ATOM 779 CG1 VAL A 50 -2.279 -8.299 9.900 1.00 0.00 C ATOM 780 CG2 VAL A 50 -4.471 -9.490 10.129 1.00 0.00 C ATOM 0 H VAL A 50 -1.687 -8.882 7.292 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.266 -9.488 7.344 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.755 -10.212 9.092 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -1.980 -8.696 10.870 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -1.399 -8.185 9.268 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -2.755 -7.328 10.037 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.144 -9.871 11.096 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.004 -8.550 10.271 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -5.134 -10.216 9.658 1.00 0.00 H new ATOM 790 N LEU A 51 -3.963 -6.383 8.462 1.00 0.00 N ATOM 791 CA LEU A 51 -4.693 -5.141 8.693 1.00 0.00 C ATOM 792 C LEU A 51 -5.637 -4.841 7.533 1.00 0.00 C ATOM 793 O LEU A 51 -6.843 -4.686 7.726 1.00 0.00 O ATOM 794 CB LEU A 51 -3.716 -3.980 8.883 1.00 0.00 C ATOM 795 CG LEU A 51 -3.257 -3.716 10.317 1.00 0.00 C ATOM 796 CD1 LEU A 51 -4.428 -3.266 11.177 1.00 0.00 C ATOM 797 CD2 LEU A 51 -2.608 -4.960 10.907 1.00 0.00 C ATOM 0 H LEU A 51 -2.959 -6.319 8.628 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.287 -5.260 9.599 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.835 -4.169 8.270 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.182 -3.073 8.499 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.516 -2.917 10.300 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.083 -3.083 12.195 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.850 -2.349 10.766 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.192 -4.044 11.188 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.287 -4.754 11.928 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.328 -5.779 10.911 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.744 -5.240 10.305 1.00 0.00 H new ATOM 809 N TYR A 52 -5.082 -4.764 6.329 1.00 0.00 N ATOM 810 CA TYR A 52 -5.874 -4.483 5.138 1.00 0.00 C ATOM 811 C TYR A 52 -7.213 -5.214 5.190 1.00 0.00 C ATOM 812 O TYR A 52 -8.274 -4.595 5.098 1.00 0.00 O ATOM 813 CB TYR A 52 -5.106 -4.892 3.880 1.00 0.00 C ATOM 814 CG TYR A 52 -5.761 -4.438 2.596 1.00 0.00 C ATOM 815 CD1 TYR A 52 -6.144 -3.114 2.419 1.00 0.00 C ATOM 816 CD2 TYR A 52 -5.999 -5.333 1.560 1.00 0.00 C ATOM 817 CE1 TYR A 52 -6.744 -2.694 1.247 1.00 0.00 C ATOM 818 CE2 TYR A 52 -6.597 -4.922 0.384 1.00 0.00 C ATOM 819 CZ TYR A 52 -6.968 -3.602 0.233 1.00 0.00 C ATOM 820 OH TYR A 52 -7.565 -3.189 -0.936 1.00 0.00 O ATOM 0 H TYR A 52 -4.086 -4.892 6.152 1.00 0.00 H new ATOM 0 HA TYR A 52 -6.066 -3.411 5.105 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.098 -4.479 3.930 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.006 -5.977 3.863 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -5.970 -2.401 3.211 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.712 -6.368 1.676 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.036 -1.661 1.126 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.773 -5.630 -0.412 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.649 -3.950 -1.547 1.00 0.00 H new ATOM 830 N TYR A 53 -7.155 -6.531 5.338 1.00 0.00 N ATOM 831 CA TYR A 53 -8.362 -7.347 5.401 1.00 0.00 C ATOM 832 C TYR A 53 -9.388 -6.730 6.346 1.00 0.00 C ATOM 833 O TYR A 53 -10.564 -6.599 6.004 1.00 0.00 O ATOM 834 CB TYR A 53 -8.020 -8.767 5.858 1.00 0.00 C ATOM 835 CG TYR A 53 -9.233 -9.597 6.214 1.00 0.00 C ATOM 836 CD1 TYR A 53 -10.128 -10.010 5.235 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.483 -9.969 7.529 1.00 0.00 C ATOM 838 CE1 TYR A 53 -11.237 -10.768 5.555 1.00 0.00 C ATOM 839 CE2 TYR A 53 -10.589 -10.729 7.859 1.00 0.00 C ATOM 840 CZ TYR A 53 -11.463 -11.125 6.869 1.00 0.00 C ATOM 841 OH TYR A 53 -12.567 -11.880 7.192 1.00 0.00 O ATOM 0 H TYR A 53 -6.285 -7.058 5.417 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.794 -7.388 4.401 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -7.465 -9.271 5.067 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.361 -8.712 6.724 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -9.953 -9.733 4.206 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.801 -9.659 8.307 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -11.923 -11.080 4.782 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.768 -11.011 8.886 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.579 -12.046 8.158 1.00 0.00 H new ATOM 851 N TYR A 54 -8.935 -6.352 7.536 1.00 0.00 N ATOM 852 CA TYR A 54 -9.813 -5.750 8.532 1.00 0.00 C ATOM 853 C TYR A 54 -10.476 -4.490 7.984 1.00 0.00 C ATOM 854 O TYR A 54 -11.701 -4.365 7.993 1.00 0.00 O ATOM 855 CB TYR A 54 -9.026 -5.415 9.800 1.00 0.00 C ATOM 856 CG TYR A 54 -8.728 -6.620 10.664 1.00 0.00 C ATOM 857 CD1 TYR A 54 -9.752 -7.428 11.142 1.00 0.00 C ATOM 858 CD2 TYR A 54 -7.421 -6.951 11.000 1.00 0.00 C ATOM 859 CE1 TYR A 54 -9.484 -8.530 11.932 1.00 0.00 C ATOM 860 CE2 TYR A 54 -7.143 -8.052 11.788 1.00 0.00 C ATOM 861 CZ TYR A 54 -8.178 -8.837 12.252 1.00 0.00 C ATOM 862 OH TYR A 54 -7.906 -9.934 13.037 1.00 0.00 O ATOM 0 H TYR A 54 -7.965 -6.452 7.834 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.592 -6.472 8.776 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.087 -4.938 9.519 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -9.589 -4.689 10.386 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -10.776 -7.191 10.892 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.609 -6.338 10.639 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -10.292 -9.147 12.296 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -6.121 -8.296 12.039 1.00 0.00 H new ATOM 0 HH TYR A 54 -6.938 -10.011 13.168 1.00 0.00 H new ATOM 872 N LEU A 55 -9.657 -3.559 7.507 1.00 0.00 N ATOM 873 CA LEU A 55 -10.162 -2.308 6.953 1.00 0.00 C ATOM 874 C LEU A 55 -11.167 -2.573 5.835 1.00 0.00 C ATOM 875 O LEU A 55 -12.285 -2.057 5.855 1.00 0.00 O ATOM 876 CB LEU A 55 -9.006 -1.458 6.423 1.00 0.00 C ATOM 877 CG LEU A 55 -7.828 -1.258 7.378 1.00 0.00 C ATOM 878 CD1 LEU A 55 -6.546 -1.006 6.599 1.00 0.00 C ATOM 879 CD2 LEU A 55 -8.107 -0.109 8.336 1.00 0.00 C ATOM 0 H LEU A 55 -8.641 -3.647 7.493 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.668 -1.765 7.751 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.632 -1.918 5.508 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -9.397 -0.478 6.150 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.700 -2.169 7.963 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.719 -0.866 7.295 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.338 -1.860 5.955 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.662 -0.111 5.988 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.258 0.019 9.008 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.262 0.809 7.768 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.001 -0.330 8.919 1.00 0.00 H new ATOM 891 N THR A 56 -10.761 -3.382 4.862 1.00 0.00 N ATOM 892 CA THR A 56 -11.625 -3.717 3.737 1.00 0.00 C ATOM 893 C THR A 56 -12.941 -4.320 4.214 1.00 0.00 C ATOM 894 O THR A 56 -14.010 -3.990 3.701 1.00 0.00 O ATOM 895 CB THR A 56 -10.939 -4.707 2.777 1.00 0.00 C ATOM 896 OG1 THR A 56 -10.491 -5.860 3.498 1.00 0.00 O ATOM 897 CG2 THR A 56 -9.758 -4.051 2.077 1.00 0.00 C ATOM 0 H THR A 56 -9.839 -3.817 4.830 1.00 0.00 H new ATOM 0 HA THR A 56 -11.826 -2.787 3.206 1.00 0.00 H new ATOM 0 HB THR A 56 -11.666 -5.010 2.024 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.779 -5.794 4.433 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.289 -4.769 1.404 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.106 -3.191 1.505 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.031 -3.722 2.820 1.00 0.00 H new