USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 344 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+ -107:sc= -5.12! (180deg=-9.74!) USER MOD Single : A 21 ASN : amide:sc= 0.483 K(o=0.48,f=-0.052) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.405 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.462 USER MOD Single : A 46 ASN : amide:sc= -2.14! C(o=-2.1!,f=-2.5!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N ARG A 12 -1.554 -1.879 -2.154 1.00 0.00 N ATOM 195 CA ARG A 12 -0.195 -1.929 -2.710 1.00 0.00 C ATOM 196 C ARG A 12 0.699 -0.867 -2.073 1.00 0.00 C ATOM 197 O ARG A 12 1.375 -0.121 -2.770 1.00 0.00 O ATOM 198 CB ARG A 12 -0.227 -1.728 -4.237 1.00 0.00 C ATOM 199 CG ARG A 12 -1.210 -0.641 -4.692 1.00 0.00 C ATOM 200 CD ARG A 12 -1.303 0.527 -3.720 1.00 0.00 C ATOM 201 NE ARG A 12 -2.101 1.622 -4.266 1.00 0.00 N ATOM 202 CZ ARG A 12 -2.019 2.884 -3.847 1.00 0.00 C ATOM 203 NH1 ARG A 12 -1.179 3.212 -2.874 1.00 0.00 N ATOM 204 NH2 ARG A 12 -2.779 3.819 -4.402 1.00 0.00 N ATOM 0 HA ARG A 12 0.217 -2.913 -2.486 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.774 -1.469 -4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.494 -2.671 -4.714 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.903 -0.269 -5.669 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.199 -1.083 -4.815 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.745 0.187 -2.783 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.301 0.888 -3.487 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.761 1.407 -5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.593 2.497 -2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.119 4.179 -2.556 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.427 3.572 -5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.716 4.785 -4.081 1.00 0.00 H new ATOM 218 N ILE A 13 0.701 -0.803 -0.744 1.00 0.00 N ATOM 219 CA ILE A 13 1.517 0.176 -0.024 1.00 0.00 C ATOM 220 C ILE A 13 0.837 1.547 0.011 1.00 0.00 C ATOM 221 O ILE A 13 0.407 2.066 -1.020 1.00 0.00 O ATOM 222 CB ILE A 13 2.905 0.387 -0.685 1.00 0.00 C ATOM 223 CG1 ILE A 13 3.849 -0.809 -0.541 1.00 0.00 C ATOM 224 CG2 ILE A 13 3.585 1.623 -0.103 1.00 0.00 C ATOM 225 CD1 ILE A 13 3.271 -1.997 0.156 1.00 0.00 C ATOM 0 H ILE A 13 0.149 -1.415 -0.143 1.00 0.00 H new ATOM 0 HA ILE A 13 1.637 -0.231 0.980 1.00 0.00 H new ATOM 0 HB ILE A 13 2.707 0.514 -1.749 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.176 -1.115 -1.535 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.738 -0.486 0.002 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.558 1.759 -0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.965 2.500 -0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.718 1.493 0.971 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.019 -2.789 0.206 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.971 -1.716 1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.401 -2.354 -0.395 1.00 0.00 H new ATOM 237 N VAL A 14 0.788 2.144 1.191 1.00 0.00 N ATOM 238 CA VAL A 14 0.220 3.478 1.348 1.00 0.00 C ATOM 239 C VAL A 14 1.349 4.504 1.416 1.00 0.00 C ATOM 240 O VAL A 14 1.146 5.687 1.139 1.00 0.00 O ATOM 241 CB VAL A 14 -0.671 3.603 2.611 1.00 0.00 C ATOM 242 CG1 VAL A 14 -0.153 2.714 3.718 1.00 0.00 C ATOM 243 CG2 VAL A 14 -0.743 5.045 3.103 1.00 0.00 C ATOM 0 H VAL A 14 1.134 1.728 2.056 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.417 3.665 0.484 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.676 3.284 2.333 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.792 2.816 4.595 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.158 1.676 3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.865 3.008 3.974 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.376 5.096 3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.259 5.395 3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.164 5.676 2.320 1.00 0.00 H new ATOM 253 N ASP A 15 2.538 4.041 1.799 1.00 0.00 N ATOM 254 CA ASP A 15 3.699 4.913 1.914 1.00 0.00 C ATOM 255 C ASP A 15 4.951 4.069 2.039 1.00 0.00 C ATOM 256 O ASP A 15 4.861 2.854 2.127 1.00 0.00 O ATOM 257 CB ASP A 15 3.568 5.853 3.111 1.00 0.00 C ATOM 258 CG ASP A 15 4.066 7.252 2.801 1.00 0.00 C ATOM 259 OD1 ASP A 15 4.090 7.621 1.608 1.00 0.00 O ATOM 260 OD2 ASP A 15 4.431 7.977 3.751 1.00 0.00 O ATOM 0 H ASP A 15 2.720 3.065 2.034 1.00 0.00 H new ATOM 0 HA ASP A 15 3.763 5.529 1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.524 5.901 3.420 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.130 5.447 3.952 1.00 0.00 H new ATOM 265 N GLU A 16 6.115 4.687 1.975 1.00 0.00 N ATOM 266 CA GLU A 16 7.352 3.924 2.042 1.00 0.00 C ATOM 267 C GLU A 16 8.503 4.760 2.599 1.00 0.00 C ATOM 268 O GLU A 16 8.580 5.969 2.379 1.00 0.00 O ATOM 269 CB GLU A 16 7.689 3.361 0.652 1.00 0.00 C ATOM 270 CG GLU A 16 6.962 4.073 -0.474 1.00 0.00 C ATOM 271 CD GLU A 16 7.258 5.559 -0.516 1.00 0.00 C ATOM 272 OE1 GLU A 16 8.450 5.928 -0.482 1.00 0.00 O ATOM 273 OE2 GLU A 16 6.297 6.354 -0.588 1.00 0.00 O ATOM 0 H GLU A 16 6.233 5.696 1.879 1.00 0.00 H new ATOM 0 HA GLU A 16 7.208 3.093 2.732 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.764 3.437 0.487 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.437 2.301 0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.246 3.623 -1.425 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.888 3.924 -0.359 1.00 0.00 H new ATOM 280 N LYS A 17 9.410 4.084 3.295 1.00 0.00 N ATOM 281 CA LYS A 17 10.589 4.713 3.878 1.00 0.00 C ATOM 282 C LYS A 17 11.859 4.096 3.320 1.00 0.00 C ATOM 283 O LYS A 17 12.077 2.883 3.437 1.00 0.00 O ATOM 284 CB LYS A 17 10.625 4.559 5.390 1.00 0.00 C ATOM 285 CG LYS A 17 10.305 5.839 6.144 1.00 0.00 C ATOM 286 CD LYS A 17 9.222 5.650 7.187 1.00 0.00 C ATOM 287 CE LYS A 17 9.207 4.253 7.777 1.00 0.00 C ATOM 288 NZ LYS A 17 10.564 3.837 8.223 1.00 0.00 N ATOM 0 H LYS A 17 9.348 3.081 3.471 1.00 0.00 H new ATOM 0 HA LYS A 17 10.531 5.771 3.622 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.914 3.787 5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.614 4.211 5.687 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.210 6.206 6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.990 6.604 5.435 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.366 6.375 7.988 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.251 5.859 6.737 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.519 4.221 8.622 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.834 3.547 7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.944 3.127 7.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.193 4.665 8.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.505 3.427 9.177 1.00 0.00 H new ATOM 302 N LEU A 18 12.708 4.932 2.754 1.00 0.00 N ATOM 303 CA LEU A 18 13.973 4.472 2.208 1.00 0.00 C ATOM 304 C LEU A 18 15.135 5.075 2.972 1.00 0.00 C ATOM 305 O LEU A 18 14.970 6.022 3.739 1.00 0.00 O ATOM 306 CB LEU A 18 14.111 4.839 0.731 1.00 0.00 C ATOM 307 CG LEU A 18 12.809 4.866 -0.064 1.00 0.00 C ATOM 308 CD1 LEU A 18 13.077 5.274 -1.505 1.00 0.00 C ATOM 309 CD2 LEU A 18 12.132 3.506 -0.003 1.00 0.00 C ATOM 0 H LEU A 18 12.546 5.935 2.660 1.00 0.00 H new ATOM 0 HA LEU A 18 13.989 3.387 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.579 5.821 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.789 4.128 0.260 1.00 0.00 H new ATOM 0 HG LEU A 18 12.140 5.604 0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.139 5.289 -2.060 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.526 6.267 -1.525 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.759 4.559 -1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.204 3.536 -0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.794 2.751 -0.426 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.912 3.255 1.035 1.00 0.00 H new ATOM 321 N ASP A 19 16.312 4.524 2.743 1.00 0.00 N ATOM 322 CA ASP A 19 17.521 5.006 3.394 1.00 0.00 C ATOM 323 C ASP A 19 18.274 5.967 2.471 1.00 0.00 C ATOM 324 O ASP A 19 17.779 6.328 1.403 1.00 0.00 O ATOM 325 CB ASP A 19 18.408 3.816 3.784 1.00 0.00 C ATOM 326 CG ASP A 19 18.820 2.977 2.589 1.00 0.00 C ATOM 327 OD1 ASP A 19 18.768 3.494 1.452 1.00 0.00 O ATOM 328 OD2 ASP A 19 19.194 1.803 2.788 1.00 0.00 O ATOM 0 H ASP A 19 16.459 3.739 2.109 1.00 0.00 H new ATOM 0 HA ASP A 19 17.249 5.550 4.299 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.301 4.184 4.290 1.00 0.00 H new ATOM 0 HB3 ASP A 19 17.874 3.188 4.497 1.00 0.00 H new ATOM 333 N ARG A 20 19.480 6.348 2.870 1.00 0.00 N ATOM 334 CA ARG A 20 20.306 7.241 2.054 1.00 0.00 C ATOM 335 C ARG A 20 20.962 6.466 0.903 1.00 0.00 C ATOM 336 O ARG A 20 21.647 7.040 0.058 1.00 0.00 O ATOM 337 CB ARG A 20 21.371 7.944 2.904 1.00 0.00 C ATOM 338 CG ARG A 20 22.055 7.051 3.931 1.00 0.00 C ATOM 339 CD ARG A 20 21.847 7.565 5.346 1.00 0.00 C ATOM 340 NE ARG A 20 20.538 7.192 5.882 1.00 0.00 N ATOM 341 CZ ARG A 20 19.503 8.027 5.982 1.00 0.00 C ATOM 342 NH1 ARG A 20 19.607 9.289 5.584 1.00 0.00 N ATOM 343 NH2 ARG A 20 18.353 7.592 6.483 1.00 0.00 N ATOM 0 H ARG A 20 19.910 6.057 3.748 1.00 0.00 H new ATOM 0 HA ARG A 20 19.655 8.007 1.632 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.130 8.360 2.241 1.00 0.00 H new ATOM 0 HB3 ARG A 20 20.907 8.783 3.423 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.664 6.037 3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.122 6.999 3.715 1.00 0.00 H new ATOM 0 HD2 ARG A 20 22.629 7.169 5.993 1.00 0.00 H new ATOM 0 HD3 ARG A 20 21.946 8.651 5.355 1.00 0.00 H new ATOM 0 HE ARG A 20 20.409 6.231 6.200 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.486 9.631 5.196 1.00 0.00 H new ATOM 0 HH12 ARG A 20 18.808 9.917 5.666 1.00 0.00 H new ATOM 0 HH21 ARG A 20 18.264 6.623 6.789 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.558 8.227 6.562 1.00 0.00 H new ATOM 357 N ASN A 21 20.740 5.155 0.896 1.00 0.00 N ATOM 358 CA ASN A 21 21.279 4.272 -0.107 1.00 0.00 C ATOM 359 C ASN A 21 20.288 4.103 -1.255 1.00 0.00 C ATOM 360 O ASN A 21 20.632 3.592 -2.322 1.00 0.00 O ATOM 361 CB ASN A 21 21.567 2.924 0.541 1.00 0.00 C ATOM 362 CG ASN A 21 22.339 3.054 1.836 1.00 0.00 C ATOM 363 OD1 ASN A 21 23.260 3.863 1.947 1.00 0.00 O ATOM 364 ND2 ASN A 21 21.958 2.260 2.827 1.00 0.00 N ATOM 0 H ASN A 21 20.173 4.681 1.599 1.00 0.00 H new ATOM 0 HA ASN A 21 22.198 4.694 -0.514 1.00 0.00 H new ATOM 0 HB2 ASN A 21 20.626 2.409 0.734 1.00 0.00 H new ATOM 0 HB3 ASN A 21 22.133 2.304 -0.154 1.00 0.00 H new ATOM 0 HD21 ASN A 21 22.434 2.305 3.728 1.00 0.00 H new ATOM 0 HD22 ASN A 21 21.189 1.605 2.688 1.00 0.00 H new ATOM 371 N GLY A 22 19.053 4.534 -1.018 1.00 0.00 N ATOM 372 CA GLY A 22 18.017 4.425 -2.016 1.00 0.00 C ATOM 373 C GLY A 22 17.298 3.093 -1.940 1.00 0.00 C ATOM 374 O GLY A 22 16.432 2.788 -2.761 1.00 0.00 O ATOM 0 H GLY A 22 18.754 4.961 -0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.298 5.234 -1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.454 4.546 -3.007 1.00 0.00 H new ATOM 378 N ALA A 23 17.667 2.305 -0.940 1.00 0.00 N ATOM 379 CA ALA A 23 17.083 1.008 -0.715 1.00 0.00 C ATOM 380 C ALA A 23 15.862 1.144 0.169 1.00 0.00 C ATOM 381 O ALA A 23 15.749 2.087 0.948 1.00 0.00 O ATOM 382 CB ALA A 23 18.107 0.089 -0.076 1.00 0.00 C ATOM 0 H ALA A 23 18.386 2.558 -0.262 1.00 0.00 H new ATOM 0 HA ALA A 23 16.776 0.576 -1.668 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.661 -0.891 0.093 1.00 0.00 H new ATOM 0 HB2 ALA A 23 18.967 -0.013 -0.737 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.429 0.510 0.877 1.00 0.00 H new ATOM 388 N VAL A 24 14.948 0.211 0.032 1.00 0.00 N ATOM 389 CA VAL A 24 13.718 0.230 0.801 1.00 0.00 C ATOM 390 C VAL A 24 13.907 -0.450 2.152 1.00 0.00 C ATOM 391 O VAL A 24 14.165 -1.653 2.226 1.00 0.00 O ATOM 392 CB VAL A 24 12.604 -0.449 -0.002 1.00 0.00 C ATOM 393 CG1 VAL A 24 11.267 -0.339 0.710 1.00 0.00 C ATOM 394 CG2 VAL A 24 12.553 0.172 -1.393 1.00 0.00 C ATOM 0 H VAL A 24 15.032 -0.578 -0.609 1.00 0.00 H new ATOM 0 HA VAL A 24 13.437 1.265 0.994 1.00 0.00 H new ATOM 0 HB VAL A 24 12.819 -1.514 -0.095 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.497 -0.830 0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.334 -0.820 1.686 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.010 0.712 0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.763 -0.303 -1.975 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.349 1.239 -1.308 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.511 0.025 -1.893 1.00 0.00 H new ATOM 404 N LYS A 25 13.811 0.340 3.216 1.00 0.00 N ATOM 405 CA LYS A 25 14.002 -0.167 4.567 1.00 0.00 C ATOM 406 C LYS A 25 12.680 -0.458 5.264 1.00 0.00 C ATOM 407 O LYS A 25 12.623 -1.296 6.164 1.00 0.00 O ATOM 408 CB LYS A 25 14.799 0.840 5.403 1.00 0.00 C ATOM 409 CG LYS A 25 16.273 0.912 5.041 1.00 0.00 C ATOM 410 CD LYS A 25 17.057 -0.233 5.660 1.00 0.00 C ATOM 411 CE LYS A 25 17.923 -0.939 4.628 1.00 0.00 C ATOM 412 NZ LYS A 25 19.252 -1.317 5.181 1.00 0.00 N ATOM 0 H LYS A 25 13.601 1.337 3.167 1.00 0.00 H new ATOM 0 HA LYS A 25 14.553 -1.103 4.481 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.357 1.829 5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.706 0.577 6.457 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.384 0.886 3.957 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.686 1.862 5.381 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.686 0.149 6.464 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.366 -0.948 6.107 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.410 -1.833 4.275 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.061 -0.288 3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.811 -1.795 4.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.753 -0.462 5.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.122 -1.958 5.989 1.00 0.00 H new ATOM 426 N LEU A 26 11.619 0.238 4.866 1.00 0.00 N ATOM 427 CA LEU A 26 10.321 0.039 5.501 1.00 0.00 C ATOM 428 C LEU A 26 9.179 0.485 4.605 1.00 0.00 C ATOM 429 O LEU A 26 9.378 1.254 3.678 1.00 0.00 O ATOM 430 CB LEU A 26 10.266 0.870 6.779 1.00 0.00 C ATOM 431 CG LEU A 26 10.415 0.106 8.088 1.00 0.00 C ATOM 432 CD1 LEU A 26 10.849 1.065 9.188 1.00 0.00 C ATOM 433 CD2 LEU A 26 9.112 -0.588 8.459 1.00 0.00 C ATOM 0 H LEU A 26 11.631 0.933 4.120 1.00 0.00 H new ATOM 0 HA LEU A 26 10.210 -1.026 5.706 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.052 1.623 6.731 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.315 1.403 6.800 1.00 0.00 H new ATOM 0 HG LEU A 26 11.177 -0.664 7.966 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.956 0.519 10.125 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.804 1.517 8.921 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.098 1.846 9.307 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.241 -1.128 9.397 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.324 0.156 8.574 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.837 -1.290 7.672 1.00 0.00 H new ATOM 445 N TYR A 27 7.978 0.006 4.900 1.00 0.00 N ATOM 446 CA TYR A 27 6.788 0.375 4.138 1.00 0.00 C ATOM 447 C TYR A 27 5.636 0.678 5.086 1.00 0.00 C ATOM 448 O TYR A 27 5.501 0.051 6.136 1.00 0.00 O ATOM 449 CB TYR A 27 6.325 -0.764 3.220 1.00 0.00 C ATOM 450 CG TYR A 27 7.144 -0.970 1.970 1.00 0.00 C ATOM 451 CD1 TYR A 27 7.105 -0.057 0.933 1.00 0.00 C ATOM 452 CD2 TYR A 27 7.934 -2.096 1.827 1.00 0.00 C ATOM 453 CE1 TYR A 27 7.838 -0.253 -0.219 1.00 0.00 C ATOM 454 CE2 TYR A 27 8.666 -2.313 0.685 1.00 0.00 C ATOM 455 CZ TYR A 27 8.621 -1.385 -0.341 1.00 0.00 C ATOM 456 OH TYR A 27 9.352 -1.594 -1.487 1.00 0.00 O ATOM 0 H TYR A 27 7.800 -0.643 5.666 1.00 0.00 H new ATOM 0 HA TYR A 27 7.055 1.246 3.540 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.329 -1.692 3.792 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.292 -0.574 2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.490 0.826 1.026 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.976 -2.819 2.629 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.800 0.472 -1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.272 -3.201 0.588 1.00 0.00 H new ATOM 0 HH TYR A 27 9.848 -2.436 -1.410 1.00 0.00 H new ATOM 466 N ARG A 28 4.776 1.587 4.666 1.00 0.00 N ATOM 467 CA ARG A 28 3.583 1.937 5.412 1.00 0.00 C ATOM 468 C ARG A 28 2.404 1.297 4.707 1.00 0.00 C ATOM 469 O ARG A 28 2.232 1.476 3.486 1.00 0.00 O ATOM 470 CB ARG A 28 3.377 3.451 5.504 1.00 0.00 C ATOM 471 CG ARG A 28 2.091 3.842 6.217 1.00 0.00 C ATOM 472 CD ARG A 28 2.019 5.336 6.471 1.00 0.00 C ATOM 473 NE ARG A 28 0.688 5.873 6.191 1.00 0.00 N ATOM 474 CZ ARG A 28 0.227 7.020 6.688 1.00 0.00 C ATOM 475 NH1 ARG A 28 1.001 7.776 7.455 1.00 0.00 N ATOM 476 NH2 ARG A 28 -1.010 7.416 6.409 1.00 0.00 N ATOM 0 H ARG A 28 4.886 2.105 3.794 1.00 0.00 H new ATOM 0 HA ARG A 28 3.683 1.575 6.435 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.224 3.895 6.028 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.369 3.871 4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.235 3.534 5.617 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.025 3.309 7.165 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.282 5.541 7.509 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.755 5.846 5.849 1.00 0.00 H new ATOM 0 HE ARG A 28 0.075 5.336 5.577 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.954 7.480 7.667 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.643 8.653 7.833 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.607 6.842 5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.362 8.294 6.790 1.00 0.00 H new ATOM 490 N ILE A 29 1.635 0.529 5.480 1.00 0.00 N ATOM 491 CA ILE A 29 0.483 -0.206 4.967 1.00 0.00 C ATOM 492 C ILE A 29 -0.808 0.143 5.712 1.00 0.00 C ATOM 493 O ILE A 29 -0.941 -0.119 6.908 1.00 0.00 O ATOM 494 CB ILE A 29 0.729 -1.727 5.083 1.00 0.00 C ATOM 495 CG1 ILE A 29 2.019 -2.102 4.334 1.00 0.00 C ATOM 496 CG2 ILE A 29 -0.468 -2.506 4.555 1.00 0.00 C ATOM 497 CD1 ILE A 29 2.048 -3.521 3.800 1.00 0.00 C ATOM 0 H ILE A 29 1.795 0.400 6.479 1.00 0.00 H new ATOM 0 HA ILE A 29 0.363 0.083 3.923 1.00 0.00 H new ATOM 0 HB ILE A 29 0.852 -1.992 6.133 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.154 -1.411 3.502 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.867 -1.963 5.005 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.275 -3.575 4.645 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.355 -2.247 5.134 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.632 -2.254 3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.993 -3.697 3.287 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.947 -4.223 4.628 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.224 -3.664 3.101 1.00 0.00 H new ATOM 509 N ARG A 30 -1.772 0.690 4.980 1.00 0.00 N ATOM 510 CA ARG A 30 -3.064 1.041 5.547 1.00 0.00 C ATOM 511 C ARG A 30 -4.042 -0.109 5.361 1.00 0.00 C ATOM 512 O ARG A 30 -3.976 -0.832 4.373 1.00 0.00 O ATOM 513 CB ARG A 30 -3.612 2.308 4.889 1.00 0.00 C ATOM 514 CG ARG A 30 -3.968 2.129 3.421 1.00 0.00 C ATOM 515 CD ARG A 30 -4.345 3.450 2.772 1.00 0.00 C ATOM 516 NE ARG A 30 -5.745 3.795 3.010 1.00 0.00 N ATOM 517 CZ ARG A 30 -6.173 4.499 4.056 1.00 0.00 C ATOM 518 NH1 ARG A 30 -5.315 4.950 4.962 1.00 0.00 N ATOM 519 NH2 ARG A 30 -7.467 4.755 4.195 1.00 0.00 N ATOM 0 H ARG A 30 -1.680 0.900 3.986 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.937 1.232 6.613 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.499 2.634 5.432 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.872 3.103 4.980 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.122 1.691 2.892 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.798 1.428 3.330 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.705 4.242 3.162 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.163 3.392 1.699 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.438 3.477 2.332 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.318 4.758 4.860 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.652 5.488 5.760 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.132 4.413 3.501 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.797 5.294 4.996 1.00 0.00 H new ATOM 668 N ASP A 39 -2.997 2.548 10.499 1.00 0.00 N ATOM 669 CA ASP A 39 -2.099 1.781 9.634 1.00 0.00 C ATOM 670 C ASP A 39 -0.844 1.376 10.405 1.00 0.00 C ATOM 671 O ASP A 39 -0.564 1.928 11.470 1.00 0.00 O ATOM 672 CB ASP A 39 -1.713 2.614 8.404 1.00 0.00 C ATOM 673 CG ASP A 39 -0.816 3.788 8.756 1.00 0.00 C ATOM 674 OD1 ASP A 39 -1.350 4.844 9.157 1.00 0.00 O ATOM 675 OD2 ASP A 39 0.419 3.651 8.627 1.00 0.00 O ATOM 0 HA ASP A 39 -2.616 0.880 9.303 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.204 1.976 7.682 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.617 2.984 7.921 1.00 0.00 H new ATOM 680 N THR A 40 -0.075 0.435 9.865 1.00 0.00 N ATOM 681 CA THR A 40 1.156 -0.010 10.510 1.00 0.00 C ATOM 682 C THR A 40 2.250 -0.188 9.464 1.00 0.00 C ATOM 683 O THR A 40 1.975 -0.177 8.266 1.00 0.00 O ATOM 684 CB THR A 40 0.948 -1.319 11.280 1.00 0.00 C ATOM 685 OG1 THR A 40 2.114 -2.124 11.231 1.00 0.00 O ATOM 686 CG2 THR A 40 -0.206 -2.158 10.770 1.00 0.00 C ATOM 0 H THR A 40 -0.282 -0.034 8.983 1.00 0.00 H new ATOM 0 HA THR A 40 1.456 0.753 11.228 1.00 0.00 H new ATOM 0 HB THR A 40 0.719 -1.007 12.299 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.960 -2.953 11.730 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.287 -3.067 11.367 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.132 -1.589 10.848 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.030 -2.423 9.727 1.00 0.00 H new ATOM 694 N TRP A 41 3.491 -0.331 9.914 1.00 0.00 N ATOM 695 CA TRP A 41 4.613 -0.479 8.999 1.00 0.00 C ATOM 696 C TRP A 41 5.192 -1.893 9.025 1.00 0.00 C ATOM 697 O TRP A 41 5.335 -2.517 10.077 1.00 0.00 O ATOM 698 CB TRP A 41 5.698 0.553 9.332 1.00 0.00 C ATOM 699 CG TRP A 41 5.149 1.939 9.499 1.00 0.00 C ATOM 700 CD1 TRP A 41 4.258 2.351 10.442 1.00 0.00 C ATOM 701 CD2 TRP A 41 5.436 3.084 8.689 1.00 0.00 C ATOM 702 NE1 TRP A 41 3.967 3.683 10.272 1.00 0.00 N ATOM 703 CE2 TRP A 41 4.682 4.160 9.201 1.00 0.00 C ATOM 704 CE3 TRP A 41 6.256 3.305 7.582 1.00 0.00 C ATOM 705 CZ2 TRP A 41 4.727 5.437 8.640 1.00 0.00 C ATOM 706 CZ3 TRP A 41 6.301 4.567 7.026 1.00 0.00 C ATOM 707 CH2 TRP A 41 5.541 5.621 7.553 1.00 0.00 C ATOM 0 H TRP A 41 3.744 -0.347 10.902 1.00 0.00 H new ATOM 0 HA TRP A 41 4.244 -0.302 7.989 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.207 0.256 10.249 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.446 0.556 8.539 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.840 1.721 11.213 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.325 4.228 10.847 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.846 2.501 7.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.143 6.249 9.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.933 4.746 6.169 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.598 6.597 7.093 1.00 0.00 H new ATOM 718 N GLU A 42 5.542 -2.363 7.839 1.00 0.00 N ATOM 719 CA GLU A 42 6.126 -3.669 7.634 1.00 0.00 C ATOM 720 C GLU A 42 7.308 -3.561 6.674 1.00 0.00 C ATOM 721 O GLU A 42 7.408 -2.601 5.921 1.00 0.00 O ATOM 722 CB GLU A 42 5.079 -4.622 7.060 1.00 0.00 C ATOM 723 CG GLU A 42 3.640 -4.157 7.239 1.00 0.00 C ATOM 724 CD GLU A 42 2.644 -5.294 7.137 1.00 0.00 C ATOM 725 OE1 GLU A 42 2.612 -5.961 6.083 1.00 0.00 O ATOM 726 OE2 GLU A 42 1.894 -5.517 8.112 1.00 0.00 O ATOM 0 H GLU A 42 5.424 -1.832 6.976 1.00 0.00 H new ATOM 0 HA GLU A 42 6.475 -4.058 8.591 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.274 -4.759 5.996 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.195 -5.597 7.533 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.536 -3.674 8.211 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.408 -3.406 6.483 1.00 0.00 H new ATOM 733 N PRO A 43 8.217 -4.541 6.677 1.00 0.00 N ATOM 734 CA PRO A 43 9.373 -4.537 5.795 1.00 0.00 C ATOM 735 C PRO A 43 9.087 -5.176 4.433 1.00 0.00 C ATOM 736 O PRO A 43 8.117 -5.915 4.273 1.00 0.00 O ATOM 737 CB PRO A 43 10.402 -5.350 6.574 1.00 0.00 C ATOM 738 CG PRO A 43 9.627 -6.204 7.531 1.00 0.00 C ATOM 739 CD PRO A 43 8.194 -5.729 7.524 1.00 0.00 C ATOM 0 HA PRO A 43 9.699 -3.525 5.553 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.001 -5.965 5.902 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.091 -4.696 7.108 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.683 -7.252 7.237 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.048 -6.131 8.534 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.524 -6.490 7.125 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.847 -5.494 8.530 1.00 0.00 H new ATOM 747 N PRO A 44 9.945 -4.892 3.429 1.00 0.00 N ATOM 748 CA PRO A 44 9.800 -5.423 2.057 1.00 0.00 C ATOM 749 C PRO A 44 9.831 -6.939 1.987 1.00 0.00 C ATOM 750 O PRO A 44 9.014 -7.571 1.318 1.00 0.00 O ATOM 751 CB PRO A 44 11.030 -4.880 1.349 1.00 0.00 C ATOM 752 CG PRO A 44 11.355 -3.649 2.102 1.00 0.00 C ATOM 753 CD PRO A 44 11.125 -4.022 3.535 1.00 0.00 C ATOM 0 HA PRO A 44 8.842 -5.132 1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.854 -5.593 1.374 1.00 0.00 H new ATOM 0 HB3 PRO A 44 10.826 -4.665 0.300 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.386 -3.339 1.932 1.00 0.00 H new ATOM 0 HG3 PRO A 44 10.718 -2.818 1.800 1.00 0.00 H new ATOM 0 HD2 PRO A 44 11.981 -4.543 3.965 1.00 0.00 H new ATOM 0 HD3 PRO A 44 10.936 -3.149 4.160 1.00 0.00 H new ATOM 761 N GLU A 45 10.820 -7.503 2.653 1.00 0.00 N ATOM 762 CA GLU A 45 11.021 -8.952 2.671 1.00 0.00 C ATOM 763 C GLU A 45 9.783 -9.694 3.185 1.00 0.00 C ATOM 764 O GLU A 45 9.608 -10.883 2.916 1.00 0.00 O ATOM 765 CB GLU A 45 12.240 -9.297 3.526 1.00 0.00 C ATOM 766 CG GLU A 45 13.558 -9.084 2.799 1.00 0.00 C ATOM 767 CD GLU A 45 14.760 -9.452 3.647 1.00 0.00 C ATOM 768 OE1 GLU A 45 14.974 -10.659 3.884 1.00 0.00 O ATOM 769 OE2 GLU A 45 15.489 -8.531 4.071 1.00 0.00 O ATOM 0 H GLU A 45 11.507 -6.980 3.196 1.00 0.00 H new ATOM 0 HA GLU A 45 11.193 -9.278 1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.227 -8.687 4.429 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.171 -10.337 3.843 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.566 -9.681 1.887 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.637 -8.040 2.497 1.00 0.00 H new ATOM 776 N ASN A 46 8.918 -8.982 3.900 1.00 0.00 N ATOM 777 CA ASN A 46 7.688 -9.560 4.425 1.00 0.00 C ATOM 778 C ASN A 46 6.658 -9.646 3.310 1.00 0.00 C ATOM 779 O ASN A 46 5.803 -10.532 3.288 1.00 0.00 O ATOM 780 CB ASN A 46 7.139 -8.686 5.552 1.00 0.00 C ATOM 781 CG ASN A 46 7.574 -9.141 6.927 1.00 0.00 C ATOM 782 OD1 ASN A 46 8.423 -10.022 7.069 1.00 0.00 O ATOM 783 ND2 ASN A 46 6.989 -8.532 7.953 1.00 0.00 N ATOM 0 H ASN A 46 9.049 -7.997 4.130 1.00 0.00 H new ATOM 0 HA ASN A 46 7.898 -10.556 4.814 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.465 -7.658 5.397 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.050 -8.685 5.505 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.238 -8.789 8.908 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.291 -7.808 7.785 1.00 0.00 H new ATOM 790 N LEU A 47 6.755 -8.694 2.392 1.00 0.00 N ATOM 791 CA LEU A 47 5.852 -8.612 1.254 1.00 0.00 C ATOM 792 C LEU A 47 6.260 -9.589 0.157 1.00 0.00 C ATOM 793 O LEU A 47 5.994 -9.355 -1.021 1.00 0.00 O ATOM 794 CB LEU A 47 5.842 -7.202 0.670 1.00 0.00 C ATOM 795 CG LEU A 47 6.453 -6.098 1.543 1.00 0.00 C ATOM 796 CD1 LEU A 47 6.514 -4.792 0.787 1.00 0.00 C ATOM 797 CD2 LEU A 47 5.673 -5.906 2.827 1.00 0.00 C ATOM 0 H LEU A 47 7.461 -7.958 2.416 1.00 0.00 H new ATOM 0 HA LEU A 47 4.856 -8.868 1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.377 -7.222 -0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.810 -6.931 0.449 1.00 0.00 H new ATOM 0 HG LEU A 47 7.464 -6.413 1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.950 -4.023 1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.128 -4.916 -0.105 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.507 -4.493 0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.136 -5.116 3.419 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.646 -5.628 2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.676 -6.835 3.397 1.00 0.00 H new ATOM 809 N SER A 48 6.905 -10.677 0.544 1.00 0.00 N ATOM 810 CA SER A 48 7.354 -11.694 -0.409 1.00 0.00 C ATOM 811 C SER A 48 6.208 -12.625 -0.822 1.00 0.00 C ATOM 812 O SER A 48 6.433 -13.787 -1.158 1.00 0.00 O ATOM 813 CB SER A 48 8.492 -12.516 0.198 1.00 0.00 C ATOM 814 OG SER A 48 7.998 -13.453 1.138 1.00 0.00 O ATOM 0 H SER A 48 7.133 -10.885 1.516 1.00 0.00 H new ATOM 0 HA SER A 48 7.709 -11.178 -1.301 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.030 -13.039 -0.593 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.206 -11.851 0.683 1.00 0.00 H new ATOM 0 HG SER A 48 8.744 -13.967 1.511 1.00 0.00 H new ATOM 820 N GLY A 49 4.986 -12.102 -0.801 1.00 0.00 N ATOM 821 CA GLY A 49 3.818 -12.882 -1.191 1.00 0.00 C ATOM 822 C GLY A 49 2.766 -12.029 -1.887 1.00 0.00 C ATOM 823 O GLY A 49 1.764 -12.540 -2.386 1.00 0.00 O ATOM 0 H GLY A 49 4.780 -11.144 -0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.127 -13.689 -1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.381 -13.346 -0.307 1.00 0.00 H new ATOM 827 N CYS A 50 3.013 -10.723 -1.917 1.00 0.00 N ATOM 828 CA CYS A 50 2.119 -9.759 -2.541 1.00 0.00 C ATOM 829 C CYS A 50 2.673 -9.315 -3.887 1.00 0.00 C ATOM 830 O CYS A 50 2.283 -8.285 -4.426 1.00 0.00 O ATOM 831 CB CYS A 50 2.012 -8.562 -1.623 1.00 0.00 C ATOM 832 SG CYS A 50 0.621 -8.624 -0.469 1.00 0.00 S ATOM 0 H CYS A 50 3.846 -10.303 -1.505 1.00 0.00 H new ATOM 0 HA CYS A 50 1.141 -10.212 -2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.937 -8.473 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.924 -7.661 -2.230 1.00 0.00 H new ATOM 0 HG CYS A 50 0.623 -7.555 0.271 1.00 0.00 H new ATOM 838 N SER A 51 3.609 -10.105 -4.392 1.00 0.00 N ATOM 839 CA SER A 51 4.288 -9.843 -5.671 1.00 0.00 C ATOM 840 C SER A 51 3.513 -8.860 -6.558 1.00 0.00 C ATOM 841 O SER A 51 4.021 -7.794 -6.885 1.00 0.00 O ATOM 842 CB SER A 51 4.503 -11.155 -6.427 1.00 0.00 C ATOM 843 OG SER A 51 4.900 -10.910 -7.763 1.00 0.00 O ATOM 0 H SER A 51 3.928 -10.956 -3.928 1.00 0.00 H new ATOM 0 HA SER A 51 5.248 -9.384 -5.435 1.00 0.00 H new ATOM 0 HB2 SER A 51 5.263 -11.750 -5.921 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.583 -11.739 -6.418 1.00 0.00 H new ATOM 0 HG SER A 51 5.033 -11.763 -8.226 1.00 0.00 H new ATOM 849 N ALA A 52 2.293 -9.225 -6.952 1.00 0.00 N ATOM 850 CA ALA A 52 1.472 -8.361 -7.806 1.00 0.00 C ATOM 851 C ALA A 52 1.165 -7.029 -7.118 1.00 0.00 C ATOM 852 O ALA A 52 1.276 -5.954 -7.716 1.00 0.00 O ATOM 853 CB ALA A 52 0.179 -9.070 -8.182 1.00 0.00 C ATOM 0 H ALA A 52 1.851 -10.108 -6.696 1.00 0.00 H new ATOM 0 HA ALA A 52 2.038 -8.148 -8.713 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.422 -8.418 -8.816 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.411 -9.988 -8.722 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.379 -9.312 -7.278 1.00 0.00 H new ATOM 859 N VAL A 53 0.805 -7.111 -5.846 1.00 0.00 N ATOM 860 CA VAL A 53 0.500 -5.927 -5.055 1.00 0.00 C ATOM 861 C VAL A 53 1.694 -4.975 -5.057 1.00 0.00 C ATOM 862 O VAL A 53 1.569 -3.791 -5.393 1.00 0.00 O ATOM 863 CB VAL A 53 0.156 -6.324 -3.607 1.00 0.00 C ATOM 864 CG1 VAL A 53 -0.140 -5.103 -2.760 1.00 0.00 C ATOM 865 CG2 VAL A 53 -1.013 -7.298 -3.587 1.00 0.00 C ATOM 0 H VAL A 53 0.716 -7.990 -5.337 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.360 -5.426 -5.498 1.00 0.00 H new ATOM 0 HB VAL A 53 1.025 -6.821 -3.175 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -0.379 -5.415 -1.743 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.733 -4.451 -2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.987 -4.563 -3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.243 -7.569 -2.557 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.885 -6.829 -4.043 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.749 -8.195 -4.147 1.00 0.00 H new ATOM 875 N LEU A 54 2.859 -5.509 -4.702 1.00 0.00 N ATOM 876 CA LEU A 54 4.082 -4.721 -4.690 1.00 0.00 C ATOM 877 C LEU A 54 4.311 -4.126 -6.062 1.00 0.00 C ATOM 878 O LEU A 54 4.756 -2.992 -6.205 1.00 0.00 O ATOM 879 CB LEU A 54 5.286 -5.596 -4.344 1.00 0.00 C ATOM 880 CG LEU A 54 5.176 -6.391 -3.049 1.00 0.00 C ATOM 881 CD1 LEU A 54 6.125 -7.582 -3.070 1.00 0.00 C ATOM 882 CD2 LEU A 54 5.468 -5.494 -1.865 1.00 0.00 C ATOM 0 H LEU A 54 2.979 -6.482 -4.420 1.00 0.00 H new ATOM 0 HA LEU A 54 3.975 -3.937 -3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.452 -6.294 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.169 -4.960 -4.284 1.00 0.00 H new ATOM 0 HG LEU A 54 4.159 -6.772 -2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.032 -8.138 -2.137 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.873 -8.233 -3.907 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.150 -7.229 -3.181 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.387 -6.070 -0.943 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.477 -5.091 -1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.750 -4.674 -1.844 1.00 0.00 H new ATOM 894 N ALA A 55 4.014 -4.934 -7.066 1.00 0.00 N ATOM 895 CA ALA A 55 4.192 -4.556 -8.450 1.00 0.00 C ATOM 896 C ALA A 55 3.309 -3.392 -8.862 1.00 0.00 C ATOM 897 O ALA A 55 3.723 -2.584 -9.703 1.00 0.00 O ATOM 898 CB ALA A 55 3.938 -5.754 -9.355 1.00 0.00 C ATOM 0 H ALA A 55 3.641 -5.875 -6.939 1.00 0.00 H new ATOM 0 HA ALA A 55 5.224 -4.223 -8.558 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.074 -5.459 -10.396 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.639 -6.551 -9.109 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.918 -6.110 -9.210 1.00 0.00 H new ATOM 904 N GLU A 56 2.107 -3.250 -8.285 1.00 0.00 N ATOM 905 CA GLU A 56 1.295 -2.134 -8.687 1.00 0.00 C ATOM 906 C GLU A 56 1.820 -0.908 -7.959 1.00 0.00 C ATOM 907 O GLU A 56 1.844 0.178 -8.514 1.00 0.00 O ATOM 908 CB GLU A 56 -0.199 -2.410 -8.471 1.00 0.00 C ATOM 909 CG GLU A 56 -0.806 -1.674 -7.318 1.00 0.00 C ATOM 910 CD GLU A 56 -2.320 -1.764 -7.297 1.00 0.00 C ATOM 911 OE1 GLU A 56 -2.852 -2.712 -6.682 1.00 0.00 O ATOM 912 OE2 GLU A 56 -2.973 -0.885 -7.898 1.00 0.00 O ATOM 0 H GLU A 56 1.707 -3.866 -7.578 1.00 0.00 H new ATOM 0 HA GLU A 56 1.370 -1.956 -9.760 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.739 -2.145 -9.380 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.339 -3.480 -8.317 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.409 -2.077 -6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.509 -0.626 -7.364 1.00 0.00 H new ATOM 919 N TRP A 57 2.290 -1.099 -6.721 1.00 0.00 N ATOM 920 CA TRP A 57 2.867 0.004 -5.961 1.00 0.00 C ATOM 921 C TRP A 57 4.043 0.602 -6.731 1.00 0.00 C ATOM 922 O TRP A 57 4.051 1.788 -7.049 1.00 0.00 O ATOM 923 CB TRP A 57 3.360 -0.455 -4.579 1.00 0.00 C ATOM 924 CG TRP A 57 4.047 0.650 -3.836 1.00 0.00 C ATOM 925 CD1 TRP A 57 5.361 0.704 -3.483 1.00 0.00 C ATOM 926 CD2 TRP A 57 3.464 1.881 -3.393 1.00 0.00 C ATOM 927 NE1 TRP A 57 5.632 1.897 -2.885 1.00 0.00 N ATOM 928 CE2 TRP A 57 4.486 2.639 -2.819 1.00 0.00 C ATOM 929 CE3 TRP A 57 2.177 2.419 -3.446 1.00 0.00 C ATOM 930 CZ2 TRP A 57 4.268 3.910 -2.298 1.00 0.00 C ATOM 931 CZ3 TRP A 57 1.960 3.678 -2.927 1.00 0.00 C ATOM 932 CH2 TRP A 57 3.004 4.412 -2.360 1.00 0.00 C ATOM 0 H TRP A 57 2.281 -1.995 -6.234 1.00 0.00 H new ATOM 0 HA TRP A 57 2.085 0.750 -5.819 1.00 0.00 H new ATOM 0 HB2 TRP A 57 2.514 -0.816 -3.993 1.00 0.00 H new ATOM 0 HB3 TRP A 57 4.046 -1.294 -4.698 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.081 -0.083 -3.652 1.00 0.00 H new ATOM 0 HE1 TRP A 57 6.546 2.191 -2.541 1.00 0.00 H new ATOM 0 HE3 TRP A 57 1.365 1.859 -3.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.074 4.479 -1.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 0.968 4.103 -2.960 1.00 0.00 H new ATOM 0 HH2 TRP A 57 2.805 5.397 -1.963 1.00 0.00 H new ATOM 943 N LYS A 58 5.046 -0.230 -7.016 1.00 0.00 N ATOM 944 CA LYS A 58 6.236 0.232 -7.740 1.00 0.00 C ATOM 945 C LYS A 58 5.853 0.882 -9.063 1.00 0.00 C ATOM 946 O LYS A 58 6.288 1.991 -9.375 1.00 0.00 O ATOM 947 CB LYS A 58 7.244 -0.894 -7.999 1.00 0.00 C ATOM 948 CG LYS A 58 6.661 -2.273 -7.922 1.00 0.00 C ATOM 949 CD LYS A 58 7.369 -3.228 -8.873 1.00 0.00 C ATOM 950 CE LYS A 58 6.981 -2.964 -10.319 1.00 0.00 C ATOM 951 NZ LYS A 58 6.851 -4.223 -11.104 1.00 0.00 N ATOM 0 H LYS A 58 5.061 -1.217 -6.761 1.00 0.00 H new ATOM 0 HA LYS A 58 6.715 0.969 -7.096 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.683 -0.753 -8.986 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.055 -0.814 -7.275 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.741 -2.647 -6.901 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.599 -2.235 -8.165 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.448 -3.123 -8.760 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.120 -4.256 -8.610 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.036 -2.421 -10.347 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.731 -2.324 -10.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.585 -3.996 -12.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.759 -4.730 -11.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.117 -4.824 -10.677 1.00 0.00 H new ATOM 965 N ARG A 59 5.027 0.190 -9.839 1.00 0.00 N ATOM 966 CA ARG A 59 4.580 0.704 -11.126 1.00 0.00 C ATOM 967 C ARG A 59 3.882 2.052 -10.963 1.00 0.00 C ATOM 968 O ARG A 59 3.851 2.870 -11.883 1.00 0.00 O ATOM 969 CB ARG A 59 3.631 -0.297 -11.783 1.00 0.00 C ATOM 970 CG ARG A 59 4.336 -1.331 -12.646 1.00 0.00 C ATOM 971 CD ARG A 59 3.871 -1.261 -14.091 1.00 0.00 C ATOM 972 NE ARG A 59 4.987 -1.370 -15.025 1.00 0.00 N ATOM 973 CZ ARG A 59 5.744 -2.457 -15.151 1.00 0.00 C ATOM 974 NH1 ARG A 59 5.493 -3.538 -14.421 1.00 0.00 N ATOM 975 NH2 ARG A 59 6.753 -2.466 -16.013 1.00 0.00 N ATOM 0 H ARG A 59 4.654 -0.728 -9.599 1.00 0.00 H new ATOM 0 HA ARG A 59 5.454 0.846 -11.761 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.064 -0.810 -11.006 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.912 0.246 -12.396 1.00 0.00 H new ATOM 0 HG2 ARG A 59 5.413 -1.170 -12.601 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.146 -2.328 -12.249 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.157 -2.062 -14.282 1.00 0.00 H new ATOM 0 HD3 ARG A 59 3.347 -0.320 -14.259 1.00 0.00 H new ATOM 0 HE ARG A 59 5.199 -0.566 -15.616 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.717 -3.538 -13.760 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.077 -4.368 -14.522 1.00 0.00 H new ATOM 0 HH21 ARG A 59 6.948 -1.640 -16.579 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.334 -3.299 -16.110 1.00 0.00 H new ATOM 989 N ARG A 60 3.295 2.246 -9.792 1.00 0.00 N ATOM 990 CA ARG A 60 2.546 3.452 -9.474 1.00 0.00 C ATOM 991 C ARG A 60 3.445 4.639 -9.166 1.00 0.00 C ATOM 992 O ARG A 60 3.212 5.747 -9.649 1.00 0.00 O ATOM 993 CB ARG A 60 1.622 3.179 -8.281 1.00 0.00 C ATOM 994 CG ARG A 60 0.239 2.670 -8.663 1.00 0.00 C ATOM 995 CD ARG A 60 -0.450 3.579 -9.671 1.00 0.00 C ATOM 996 NE ARG A 60 -1.828 3.158 -9.923 1.00 0.00 N ATOM 997 CZ ARG A 60 -2.155 2.027 -10.546 1.00 0.00 C ATOM 998 NH1 ARG A 60 -1.211 1.212 -10.999 1.00 0.00 N ATOM 999 NH2 ARG A 60 -3.432 1.711 -10.719 1.00 0.00 N ATOM 0 H ARG A 60 3.325 1.567 -9.031 1.00 0.00 H new ATOM 0 HA ARG A 60 1.963 3.714 -10.357 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.098 2.448 -7.628 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.512 4.097 -7.704 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.325 1.667 -9.081 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.377 2.590 -7.767 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.444 4.604 -9.301 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.109 3.575 -10.607 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.582 3.766 -9.603 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.227 1.450 -10.871 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.469 0.348 -11.475 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.163 2.334 -10.375 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.683 0.845 -11.196 1.00 0.00 H new