USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 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 20 ASN : amide:sc= -15.3! C(o=-15!,f=-14!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= -0.466 (180deg=-1.4!) USER MOD Single : A 29 SER OG : rot -130:sc= -0.798 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -122:sc=-0.000614 (180deg=-0.883) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 37:sc= 1.06 USER MOD Single : A 44 LYS NZ :NH3+ 159:sc= -0.0261 (180deg=-0.268) USER MOD Single : A 45 GLN : amide:sc= -5.39! C(o=-5.4!,f=-7.9!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.0799 X(o=-0.08,f=0) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.140 8.471 -0.533 1.00 0.00 N ATOM 204 CA VAL A 17 2.762 8.079 0.726 1.00 0.00 C ATOM 205 C VAL A 17 4.269 7.914 0.567 1.00 0.00 C ATOM 206 O VAL A 17 5.050 8.509 1.310 1.00 0.00 O ATOM 207 CB VAL A 17 2.166 6.763 1.260 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.681 6.925 1.545 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.407 5.630 0.274 1.00 0.00 C ATOM 0 HA VAL A 17 2.561 8.877 1.441 1.00 0.00 H new ATOM 0 HB VAL A 17 2.666 6.513 2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.278 5.985 1.921 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.537 7.706 2.291 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.162 7.200 0.627 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.979 4.708 0.668 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.936 5.871 -0.679 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.479 5.498 0.126 1.00 0.00 H new ATOM 219 N GLU A 18 4.671 7.102 -0.406 1.00 0.00 N ATOM 220 CA GLU A 18 6.086 6.859 -0.662 1.00 0.00 C ATOM 221 C GLU A 18 6.313 6.442 -2.112 1.00 0.00 C ATOM 222 O GLU A 18 5.394 6.019 -2.814 1.00 0.00 O ATOM 223 CB GLU A 18 6.619 5.779 0.281 1.00 0.00 C ATOM 224 CG GLU A 18 7.246 6.332 1.549 1.00 0.00 C ATOM 225 CD GLU A 18 7.098 5.394 2.731 1.00 0.00 C ATOM 226 OE1 GLU A 18 6.044 4.732 2.835 1.00 0.00 O ATOM 227 OE2 GLU A 18 8.036 5.323 3.552 1.00 0.00 O ATOM 0 H GLU A 18 4.037 6.602 -1.029 1.00 0.00 H new ATOM 0 HA GLU A 18 6.627 7.788 -0.481 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.802 5.110 0.552 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.360 5.180 -0.249 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.304 6.524 1.373 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.785 7.290 1.790 1.00 0.00 H new ATOM 234 N PRO A 19 7.566 6.565 -2.574 1.00 0.00 N ATOM 235 CA PRO A 19 7.944 6.206 -3.944 1.00 0.00 C ATOM 236 C PRO A 19 7.899 4.700 -4.182 1.00 0.00 C ATOM 237 O PRO A 19 8.251 4.222 -5.259 1.00 0.00 O ATOM 238 CB PRO A 19 9.379 6.723 -4.063 1.00 0.00 C ATOM 239 CG PRO A 19 9.893 6.740 -2.665 1.00 0.00 C ATOM 240 CD PRO A 19 8.711 7.062 -1.793 1.00 0.00 C ATOM 0 HA PRO A 19 7.261 6.631 -4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.982 6.074 -4.699 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.406 7.718 -4.507 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.325 5.776 -2.396 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.679 7.486 -2.547 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.781 6.569 -0.823 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.633 8.132 -1.601 1.00 0.00 H new ATOM 248 N ASN A 20 7.463 3.958 -3.169 1.00 0.00 N ATOM 249 CA ASN A 20 7.372 2.506 -3.269 1.00 0.00 C ATOM 250 C ASN A 20 6.061 2.087 -3.928 1.00 0.00 C ATOM 251 O ASN A 20 5.555 0.991 -3.686 1.00 0.00 O ATOM 252 CB ASN A 20 7.484 1.870 -1.882 1.00 0.00 C ATOM 253 CG ASN A 20 8.925 1.689 -1.444 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.293 0.650 -0.897 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.747 2.704 -1.684 1.00 0.00 N ATOM 0 H ASN A 20 7.167 4.338 -2.270 1.00 0.00 H new ATOM 0 HA ASN A 20 8.198 2.157 -3.889 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.962 2.493 -1.156 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.984 0.901 -1.888 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.728 2.641 -1.412 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.397 3.547 -2.140 1.00 0.00 H new ATOM 262 N ASP A 21 5.517 2.967 -4.762 1.00 0.00 N ATOM 263 CA ASP A 21 4.266 2.688 -5.458 1.00 0.00 C ATOM 264 C ASP A 21 4.273 1.281 -6.046 1.00 0.00 C ATOM 265 O ASP A 21 3.266 0.573 -6.003 1.00 0.00 O ATOM 266 CB ASP A 21 4.034 3.716 -6.567 1.00 0.00 C ATOM 267 CG ASP A 21 5.141 3.709 -7.603 1.00 0.00 C ATOM 268 OD1 ASP A 21 6.312 3.513 -7.218 1.00 0.00 O ATOM 269 OD2 ASP A 21 4.835 3.900 -8.799 1.00 0.00 O ATOM 0 H ASP A 21 5.922 3.879 -4.972 1.00 0.00 H new ATOM 0 HA ASP A 21 3.454 2.756 -4.734 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.082 3.510 -7.056 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.958 4.710 -6.127 1.00 0.00 H new ATOM 274 N THR A 22 5.415 0.880 -6.596 1.00 0.00 N ATOM 275 CA THR A 22 5.552 -0.442 -7.195 1.00 0.00 C ATOM 276 C THR A 22 4.719 -1.474 -6.445 1.00 0.00 C ATOM 277 O THR A 22 4.111 -2.357 -7.052 1.00 0.00 O ATOM 278 CB THR A 22 7.023 -0.900 -7.213 1.00 0.00 C ATOM 279 OG1 THR A 22 7.763 -0.133 -8.168 1.00 0.00 O ATOM 280 CG2 THR A 22 7.124 -2.379 -7.553 1.00 0.00 C ATOM 0 H THR A 22 6.258 1.452 -6.639 1.00 0.00 H new ATOM 0 HA THR A 22 5.191 -0.364 -8.220 1.00 0.00 H new ATOM 0 HB THR A 22 7.443 -0.743 -6.219 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.697 -0.429 -8.172 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.172 -2.680 -7.560 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.584 -2.962 -6.807 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.689 -2.557 -8.536 1.00 0.00 H new ATOM 288 N LEU A 23 4.694 -1.359 -5.122 1.00 0.00 N ATOM 289 CA LEU A 23 3.933 -2.284 -4.287 1.00 0.00 C ATOM 290 C LEU A 23 2.443 -2.200 -4.601 1.00 0.00 C ATOM 291 O LEU A 23 1.784 -3.219 -4.803 1.00 0.00 O ATOM 292 CB LEU A 23 4.173 -1.981 -2.807 1.00 0.00 C ATOM 293 CG LEU A 23 5.509 -2.454 -2.233 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.644 -2.144 -3.197 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.765 -1.809 -0.879 1.00 0.00 C ATOM 0 H LEU A 23 5.191 -0.635 -4.604 1.00 0.00 H new ATOM 0 HA LEU A 23 4.274 -3.296 -4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.099 -0.903 -2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.370 -2.437 -2.228 1.00 0.00 H new ATOM 0 HG LEU A 23 5.462 -3.534 -2.096 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.587 -2.488 -2.772 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.466 -2.653 -4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.693 -1.068 -3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.720 -2.157 -0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.792 -0.725 -0.992 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.967 -2.082 -0.189 1.00 0.00 H new ATOM 307 N GLU A 24 1.920 -0.978 -4.641 1.00 0.00 N ATOM 308 CA GLU A 24 0.507 -0.762 -4.932 1.00 0.00 C ATOM 309 C GLU A 24 -0.007 -1.796 -5.929 1.00 0.00 C ATOM 310 O GLU A 24 -1.097 -2.346 -5.765 1.00 0.00 O ATOM 311 CB GLU A 24 0.287 0.648 -5.482 1.00 0.00 C ATOM 312 CG GLU A 24 -1.128 0.894 -5.979 1.00 0.00 C ATOM 313 CD GLU A 24 -1.420 2.364 -6.206 1.00 0.00 C ATOM 314 OE1 GLU A 24 -1.080 3.181 -5.325 1.00 0.00 O ATOM 315 OE2 GLU A 24 -1.988 2.699 -7.267 1.00 0.00 O ATOM 0 H GLU A 24 2.453 -0.124 -4.476 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.051 -0.872 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.520 1.373 -4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.986 0.823 -6.300 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.282 0.349 -6.910 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.838 0.494 -5.255 1.00 0.00 H new ATOM 322 N LYS A 25 0.784 -2.055 -6.965 1.00 0.00 N ATOM 323 CA LYS A 25 0.411 -3.022 -7.990 1.00 0.00 C ATOM 324 C LYS A 25 0.379 -4.436 -7.419 1.00 0.00 C ATOM 325 O LYS A 25 -0.683 -5.049 -7.312 1.00 0.00 O ATOM 326 CB LYS A 25 1.392 -2.957 -9.163 1.00 0.00 C ATOM 327 CG LYS A 25 0.897 -3.669 -10.410 1.00 0.00 C ATOM 328 CD LYS A 25 1.696 -3.263 -11.638 1.00 0.00 C ATOM 329 CE LYS A 25 1.079 -2.057 -12.330 1.00 0.00 C ATOM 330 NZ LYS A 25 1.406 -0.786 -11.627 1.00 0.00 N ATOM 0 H LYS A 25 1.688 -1.608 -7.117 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.588 -2.770 -8.345 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.588 -1.912 -9.405 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.341 -3.396 -8.857 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.970 -4.747 -10.268 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.157 -3.439 -10.568 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.721 -3.032 -11.347 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.744 -4.099 -12.335 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.437 -2.006 -13.358 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.003 -2.179 -12.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.489 -0.017 -12.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.651 -0.560 -10.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.307 -0.892 -11.119 1.00 0.00 H new ATOM 344 N VAL A 26 1.549 -4.947 -7.050 1.00 0.00 N ATOM 345 CA VAL A 26 1.654 -6.288 -6.487 1.00 0.00 C ATOM 346 C VAL A 26 0.526 -6.558 -5.498 1.00 0.00 C ATOM 347 O VAL A 26 -0.033 -7.654 -5.462 1.00 0.00 O ATOM 348 CB VAL A 26 3.005 -6.493 -5.776 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.880 -6.188 -4.291 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.513 -7.910 -5.997 1.00 0.00 C ATOM 0 H VAL A 26 2.438 -4.453 -7.131 1.00 0.00 H new ATOM 0 HA VAL A 26 1.579 -6.988 -7.319 1.00 0.00 H new ATOM 0 HB VAL A 26 3.730 -5.800 -6.204 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.845 -6.339 -3.806 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.564 -5.153 -4.157 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.141 -6.853 -3.844 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.468 -8.038 -5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.791 -8.622 -5.597 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.644 -8.087 -7.064 1.00 0.00 H new ATOM 360 N PHE A 27 0.196 -5.551 -4.695 1.00 0.00 N ATOM 361 CA PHE A 27 -0.866 -5.680 -3.704 1.00 0.00 C ATOM 362 C PHE A 27 -2.162 -6.157 -4.355 1.00 0.00 C ATOM 363 O PHE A 27 -2.839 -7.045 -3.837 1.00 0.00 O ATOM 364 CB PHE A 27 -1.099 -4.343 -2.998 1.00 0.00 C ATOM 365 CG PHE A 27 -2.360 -4.307 -2.183 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.592 -4.153 -2.796 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.312 -4.428 -0.804 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.754 -4.118 -2.048 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.470 -4.395 -0.050 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.693 -4.241 -0.674 1.00 0.00 C ATOM 0 H PHE A 27 0.649 -4.637 -4.711 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.555 -6.422 -2.969 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.250 -4.132 -2.348 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.135 -3.549 -3.744 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.646 -4.059 -3.871 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.358 -4.550 -0.312 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.709 -3.995 -2.538 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.419 -4.489 1.025 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.600 -4.217 -0.088 1.00 0.00 H new ATOM 380 N VAL A 28 -2.500 -5.560 -5.493 1.00 0.00 N ATOM 381 CA VAL A 28 -3.714 -5.922 -6.215 1.00 0.00 C ATOM 382 C VAL A 28 -3.387 -6.713 -7.477 1.00 0.00 C ATOM 383 O VAL A 28 -4.267 -7.000 -8.288 1.00 0.00 O ATOM 384 CB VAL A 28 -4.531 -4.675 -6.601 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.809 -3.875 -7.674 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.923 -5.075 -7.068 1.00 0.00 C ATOM 0 H VAL A 28 -1.950 -4.823 -5.935 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.308 -6.542 -5.544 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.636 -4.043 -5.719 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.401 -2.998 -7.934 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.836 -3.558 -7.299 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.671 -4.495 -8.560 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.487 -4.182 -7.337 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.842 -5.728 -7.937 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.439 -5.602 -6.265 1.00 0.00 H new ATOM 396 N SER A 29 -2.114 -7.063 -7.636 1.00 0.00 N ATOM 397 CA SER A 29 -1.669 -7.818 -8.802 1.00 0.00 C ATOM 398 C SER A 29 -1.392 -9.272 -8.433 1.00 0.00 C ATOM 399 O SER A 29 -1.852 -10.194 -9.107 1.00 0.00 O ATOM 400 CB SER A 29 -0.412 -7.182 -9.398 1.00 0.00 C ATOM 401 OG SER A 29 -0.745 -6.229 -10.393 1.00 0.00 O ATOM 0 H SER A 29 -1.373 -6.836 -6.973 1.00 0.00 H new ATOM 0 HA SER A 29 -2.466 -7.795 -9.546 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.165 -6.701 -8.608 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.222 -7.957 -9.830 1.00 0.00 H new ATOM 0 HG SER A 29 -0.221 -6.404 -11.202 1.00 0.00 H new ATOM 407 N VAL A 30 -0.635 -9.469 -7.358 1.00 0.00 N ATOM 408 CA VAL A 30 -0.296 -10.811 -6.898 1.00 0.00 C ATOM 409 C VAL A 30 -1.051 -11.161 -5.621 1.00 0.00 C ATOM 410 O VAL A 30 -1.629 -12.242 -5.504 1.00 0.00 O ATOM 411 CB VAL A 30 1.217 -10.950 -6.641 1.00 0.00 C ATOM 412 CG1 VAL A 30 2.011 -10.249 -7.733 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.577 -10.398 -5.270 1.00 0.00 C ATOM 0 H VAL A 30 -0.245 -8.717 -6.790 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.588 -11.501 -7.690 1.00 0.00 H new ATOM 0 HB VAL A 30 1.476 -12.009 -6.660 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.077 -10.358 -7.535 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.774 -10.696 -8.699 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.751 -9.191 -7.749 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.649 -10.504 -5.105 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.305 -9.344 -5.219 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.035 -10.950 -4.502 1.00 0.00 H new ATOM 423 N THR A 31 -1.043 -10.239 -4.663 1.00 0.00 N ATOM 424 CA THR A 31 -1.727 -10.450 -3.394 1.00 0.00 C ATOM 425 C THR A 31 -1.650 -9.207 -2.515 1.00 0.00 C ATOM 426 O THR A 31 -0.622 -8.531 -2.465 1.00 0.00 O ATOM 427 CB THR A 31 -1.131 -11.645 -2.626 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.884 -11.885 -1.432 1.00 0.00 O ATOM 429 CG2 THR A 31 0.325 -11.387 -2.270 1.00 0.00 C ATOM 0 H THR A 31 -0.570 -9.339 -4.743 1.00 0.00 H new ATOM 0 HA THR A 31 -2.770 -10.662 -3.629 1.00 0.00 H new ATOM 0 HB THR A 31 -1.181 -12.524 -3.269 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.500 -12.647 -0.951 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.725 -12.244 -1.728 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.901 -11.234 -3.183 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.394 -10.498 -1.644 1.00 0.00 H new ATOM 437 N LYS A 32 -2.744 -8.909 -1.821 1.00 0.00 N ATOM 438 CA LYS A 32 -2.800 -7.748 -0.941 1.00 0.00 C ATOM 439 C LYS A 32 -1.927 -7.957 0.292 1.00 0.00 C ATOM 440 O LYS A 32 -1.274 -7.027 0.766 1.00 0.00 O ATOM 441 CB LYS A 32 -4.245 -7.475 -0.516 1.00 0.00 C ATOM 442 CG LYS A 32 -5.187 -7.234 -1.683 1.00 0.00 C ATOM 443 CD LYS A 32 -6.568 -6.815 -1.207 1.00 0.00 C ATOM 444 CE LYS A 32 -7.470 -6.441 -2.374 1.00 0.00 C ATOM 445 NZ LYS A 32 -8.695 -5.726 -1.921 1.00 0.00 N ATOM 0 H LYS A 32 -3.604 -9.456 -1.851 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.420 -6.887 -1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.610 -8.321 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.264 -6.605 0.141 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.774 -6.461 -2.331 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.267 -8.142 -2.281 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.022 -7.629 -0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.478 -5.967 -0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.919 -5.811 -3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.755 -7.343 -2.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.283 -5.489 -2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.235 -6.337 -1.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.424 -4.852 -1.426 1.00 0.00 H new ATOM 459 N TYR A 33 -1.920 -9.182 0.806 1.00 0.00 N ATOM 460 CA TYR A 33 -1.128 -9.512 1.984 1.00 0.00 C ATOM 461 C TYR A 33 0.027 -10.440 1.622 1.00 0.00 C ATOM 462 O TYR A 33 -0.039 -11.656 1.803 1.00 0.00 O ATOM 463 CB TYR A 33 -2.008 -10.167 3.049 1.00 0.00 C ATOM 464 CG TYR A 33 -2.908 -9.192 3.775 1.00 0.00 C ATOM 465 CD1 TYR A 33 -4.123 -8.798 3.227 1.00 0.00 C ATOM 466 CD2 TYR A 33 -2.544 -8.666 5.008 1.00 0.00 C ATOM 467 CE1 TYR A 33 -4.947 -7.907 3.886 1.00 0.00 C ATOM 468 CE2 TYR A 33 -3.363 -7.775 5.675 1.00 0.00 C ATOM 469 CZ TYR A 33 -4.564 -7.398 5.109 1.00 0.00 C ATOM 470 OH TYR A 33 -5.383 -6.512 5.769 1.00 0.00 O ATOM 0 H TYR A 33 -2.454 -9.963 0.425 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.715 -8.586 2.383 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.623 -10.935 2.579 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.370 -10.670 3.776 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.428 -9.195 2.270 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.604 -8.959 5.453 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.887 -7.610 3.445 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.065 -7.376 6.633 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.967 -6.251 6.617 1.00 0.00 H new ATOM 480 N PRO A 34 1.114 -9.854 1.097 1.00 0.00 N ATOM 481 CA PRO A 34 2.306 -10.609 0.699 1.00 0.00 C ATOM 482 C PRO A 34 3.065 -11.168 1.897 1.00 0.00 C ATOM 483 O PRO A 34 2.776 -10.824 3.043 1.00 0.00 O ATOM 484 CB PRO A 34 3.156 -9.568 -0.035 1.00 0.00 C ATOM 485 CG PRO A 34 2.724 -8.259 0.531 1.00 0.00 C ATOM 486 CD PRO A 34 1.263 -8.409 0.853 1.00 0.00 C ATOM 0 HA PRO A 34 2.054 -11.479 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.220 -9.739 0.129 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.989 -9.608 -1.111 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.297 -8.012 1.425 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.885 -7.452 -0.184 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.982 -7.823 1.728 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.633 -8.074 0.029 1.00 0.00 H new ATOM 494 N ASP A 35 4.038 -12.030 1.625 1.00 0.00 N ATOM 495 CA ASP A 35 4.841 -12.636 2.681 1.00 0.00 C ATOM 496 C ASP A 35 6.325 -12.358 2.463 1.00 0.00 C ATOM 497 O ASP A 35 6.737 -11.956 1.376 1.00 0.00 O ATOM 498 CB ASP A 35 4.594 -14.144 2.737 1.00 0.00 C ATOM 499 CG ASP A 35 4.283 -14.731 1.374 1.00 0.00 C ATOM 500 OD1 ASP A 35 5.155 -14.658 0.483 1.00 0.00 O ATOM 501 OD2 ASP A 35 3.167 -15.264 1.199 1.00 0.00 O ATOM 0 H ASP A 35 4.290 -12.325 0.682 1.00 0.00 H new ATOM 0 HA ASP A 35 4.543 -12.192 3.631 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.473 -14.638 3.150 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.765 -14.349 3.415 1.00 0.00 H new ATOM 506 N GLU A 36 7.122 -12.575 3.505 1.00 0.00 N ATOM 507 CA GLU A 36 8.560 -12.346 3.427 1.00 0.00 C ATOM 508 C GLU A 36 9.105 -12.769 2.066 1.00 0.00 C ATOM 509 O GLU A 36 9.852 -12.030 1.426 1.00 0.00 O ATOM 510 CB GLU A 36 9.282 -13.110 4.538 1.00 0.00 C ATOM 511 CG GLU A 36 10.793 -12.959 4.498 1.00 0.00 C ATOM 512 CD GLU A 36 11.449 -13.306 5.820 1.00 0.00 C ATOM 513 OE1 GLU A 36 11.319 -14.466 6.262 1.00 0.00 O ATOM 514 OE2 GLU A 36 12.094 -12.416 6.413 1.00 0.00 O ATOM 0 H GLU A 36 6.796 -12.909 4.412 1.00 0.00 H new ATOM 0 HA GLU A 36 8.739 -11.279 3.555 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.916 -12.762 5.504 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.029 -14.168 4.464 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.198 -13.601 3.716 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.045 -11.933 4.230 1.00 0.00 H new ATOM 521 N LYS A 37 8.726 -13.966 1.630 1.00 0.00 N ATOM 522 CA LYS A 37 9.174 -14.490 0.345 1.00 0.00 C ATOM 523 C LYS A 37 9.174 -13.397 -0.719 1.00 0.00 C ATOM 524 O LYS A 37 10.121 -13.273 -1.495 1.00 0.00 O ATOM 525 CB LYS A 37 8.277 -15.648 -0.098 1.00 0.00 C ATOM 526 CG LYS A 37 8.431 -16.897 0.754 1.00 0.00 C ATOM 527 CD LYS A 37 7.334 -17.907 0.465 1.00 0.00 C ATOM 528 CE LYS A 37 7.657 -18.746 -0.762 1.00 0.00 C ATOM 529 NZ LYS A 37 7.185 -18.098 -2.017 1.00 0.00 N ATOM 0 H LYS A 37 8.109 -14.592 2.148 1.00 0.00 H new ATOM 0 HA LYS A 37 10.194 -14.854 0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.237 -15.323 -0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.503 -15.896 -1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.404 -17.351 0.564 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.407 -16.624 1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.202 -18.559 1.328 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.389 -17.386 0.312 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.734 -18.907 -0.819 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.193 -19.727 -0.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.529 -18.736 -2.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.696 -17.209 -1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.000 -17.896 -2.631 1.00 0.00 H new ATOM 543 N ARG A 38 8.106 -12.606 -0.748 1.00 0.00 N ATOM 544 CA ARG A 38 7.984 -11.524 -1.716 1.00 0.00 C ATOM 545 C ARG A 38 8.851 -10.334 -1.315 1.00 0.00 C ATOM 546 O ARG A 38 9.546 -9.750 -2.147 1.00 0.00 O ATOM 547 CB ARG A 38 6.523 -11.085 -1.840 1.00 0.00 C ATOM 548 CG ARG A 38 6.181 -10.484 -3.194 1.00 0.00 C ATOM 549 CD ARG A 38 4.697 -10.616 -3.503 1.00 0.00 C ATOM 550 NE ARG A 38 4.374 -11.913 -4.091 1.00 0.00 N ATOM 551 CZ ARG A 38 4.710 -12.263 -5.328 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.376 -11.417 -6.102 1.00 0.00 N ATOM 553 NH2 ARG A 38 4.379 -13.461 -5.793 1.00 0.00 N ATOM 0 H ARG A 38 7.313 -12.695 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 38 8.329 -11.894 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.877 -11.945 -1.660 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.305 -10.354 -1.062 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.465 -9.432 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.761 -10.981 -3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.122 -10.480 -2.587 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.397 -9.823 -4.188 1.00 0.00 H new ATOM 0 HE ARG A 38 3.863 -12.587 -3.521 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.632 -10.495 -5.748 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.633 -11.688 -7.051 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.866 -14.114 -5.201 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.637 -13.729 -6.743 1.00 0.00 H new ATOM 567 N LEU A 39 8.805 -9.980 -0.035 1.00 0.00 N ATOM 568 CA LEU A 39 9.586 -8.860 0.478 1.00 0.00 C ATOM 569 C LEU A 39 11.040 -8.959 0.028 1.00 0.00 C ATOM 570 O LEU A 39 11.625 -7.982 -0.439 1.00 0.00 O ATOM 571 CB LEU A 39 9.514 -8.819 2.005 1.00 0.00 C ATOM 572 CG LEU A 39 8.225 -8.251 2.601 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.063 -6.786 2.225 1.00 0.00 C ATOM 574 CD2 LEU A 39 7.022 -9.059 2.138 1.00 0.00 C ATOM 0 H LEU A 39 8.235 -10.453 0.666 1.00 0.00 H new ATOM 0 HA LEU A 39 9.163 -7.939 0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.649 -9.833 2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.352 -8.227 2.373 1.00 0.00 H new ATOM 0 HG LEU A 39 8.288 -8.321 3.687 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.140 -6.399 2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.910 -6.216 2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.022 -6.691 1.140 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.114 -8.641 2.572 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.955 -9.022 1.051 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.134 -10.095 2.459 1.00 0.00 H new ATOM 586 N LYS A 40 11.618 -10.147 0.171 1.00 0.00 N ATOM 587 CA LYS A 40 13.003 -10.376 -0.223 1.00 0.00 C ATOM 588 C LYS A 40 13.344 -9.598 -1.490 1.00 0.00 C ATOM 589 O LYS A 40 14.380 -8.939 -1.565 1.00 0.00 O ATOM 590 CB LYS A 40 13.251 -11.870 -0.446 1.00 0.00 C ATOM 591 CG LYS A 40 13.478 -12.647 0.838 1.00 0.00 C ATOM 592 CD LYS A 40 14.938 -12.616 1.258 1.00 0.00 C ATOM 593 CE LYS A 40 15.128 -13.176 2.659 1.00 0.00 C ATOM 594 NZ LYS A 40 16.555 -13.138 3.084 1.00 0.00 N ATOM 0 H LYS A 40 11.149 -10.966 0.557 1.00 0.00 H new ATOM 0 HA LYS A 40 13.647 -10.024 0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.398 -12.297 -0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.119 -11.993 -1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.861 -12.227 1.632 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.160 -13.680 0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 40 15.533 -13.193 0.551 1.00 0.00 H new ATOM 0 HD3 LYS A 40 15.306 -11.591 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.524 -12.604 3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.767 -14.204 2.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.642 -13.528 4.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 17.128 -13.705 2.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 16.893 -12.154 3.078 1.00 0.00 H new ATOM 608 N GLY A 41 12.465 -9.680 -2.484 1.00 0.00 N ATOM 609 CA GLY A 41 12.691 -8.978 -3.734 1.00 0.00 C ATOM 610 C GLY A 41 12.642 -7.472 -3.570 1.00 0.00 C ATOM 611 O GLY A 41 13.657 -6.790 -3.720 1.00 0.00 O ATOM 0 H GLY A 41 11.600 -10.220 -2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.662 -9.265 -4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.940 -9.286 -4.461 1.00 0.00 H new ATOM 615 N LEU A 42 11.460 -6.950 -3.262 1.00 0.00 N ATOM 616 CA LEU A 42 11.282 -5.514 -3.079 1.00 0.00 C ATOM 617 C LEU A 42 12.442 -4.918 -2.288 1.00 0.00 C ATOM 618 O LEU A 42 13.004 -3.891 -2.669 1.00 0.00 O ATOM 619 CB LEU A 42 9.961 -5.231 -2.361 1.00 0.00 C ATOM 620 CG LEU A 42 8.690 -5.462 -3.179 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.462 -5.414 -2.283 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.579 -4.432 -4.294 1.00 0.00 C ATOM 0 H LEU A 42 10.610 -7.500 -3.134 1.00 0.00 H new ATOM 0 HA LEU A 42 11.260 -5.047 -4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.914 -5.856 -1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.969 -4.195 -2.024 1.00 0.00 H new ATOM 0 HG LEU A 42 8.747 -6.453 -3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.567 -5.580 -2.883 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.537 -6.189 -1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.400 -4.438 -1.802 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.669 -4.612 -4.866 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.545 -3.431 -3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.443 -4.514 -4.953 1.00 0.00 H new ATOM 634 N SER A 43 12.796 -5.570 -1.185 1.00 0.00 N ATOM 635 CA SER A 43 13.888 -5.104 -0.339 1.00 0.00 C ATOM 636 C SER A 43 15.053 -4.599 -1.184 1.00 0.00 C ATOM 637 O SER A 43 15.692 -3.601 -0.850 1.00 0.00 O ATOM 638 CB SER A 43 14.362 -6.228 0.584 1.00 0.00 C ATOM 639 OG SER A 43 15.571 -5.878 1.236 1.00 0.00 O ATOM 0 H SER A 43 12.342 -6.422 -0.857 1.00 0.00 H new ATOM 0 HA SER A 43 13.517 -4.278 0.268 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.593 -6.441 1.327 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.508 -7.140 0.006 1.00 0.00 H new ATOM 0 HG SER A 43 15.560 -4.923 1.456 1.00 0.00 H new ATOM 645 N LYS A 44 15.325 -5.297 -2.282 1.00 0.00 N ATOM 646 CA LYS A 44 16.412 -4.921 -3.178 1.00 0.00 C ATOM 647 C LYS A 44 15.922 -3.956 -4.253 1.00 0.00 C ATOM 648 O LYS A 44 16.562 -2.940 -4.524 1.00 0.00 O ATOM 649 CB LYS A 44 17.014 -6.167 -3.833 1.00 0.00 C ATOM 650 CG LYS A 44 18.140 -6.793 -3.028 1.00 0.00 C ATOM 651 CD LYS A 44 18.801 -7.931 -3.787 1.00 0.00 C ATOM 652 CE LYS A 44 19.945 -7.431 -4.656 1.00 0.00 C ATOM 653 NZ LYS A 44 21.110 -6.990 -3.841 1.00 0.00 N ATOM 0 H LYS A 44 14.807 -6.126 -2.572 1.00 0.00 H new ATOM 0 HA LYS A 44 17.180 -4.421 -2.588 1.00 0.00 H new ATOM 0 HB2 LYS A 44 16.227 -6.907 -3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 44 17.389 -5.902 -4.822 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.884 -6.033 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 44 17.749 -7.165 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 44 19.176 -8.671 -3.081 1.00 0.00 H new ATOM 0 HD3 LYS A 44 18.061 -8.432 -4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.257 -8.223 -5.336 1.00 0.00 H new ATOM 0 HE3 LYS A 44 19.598 -6.601 -5.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 21.968 -6.997 -4.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 20.941 -6.027 -3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 21.236 -7.637 -3.037 1.00 0.00 H new ATOM 667 N GLN A 45 14.785 -4.280 -4.859 1.00 0.00 N ATOM 668 CA GLN A 45 14.211 -3.439 -5.903 1.00 0.00 C ATOM 669 C GLN A 45 14.200 -1.975 -5.479 1.00 0.00 C ATOM 670 O GLN A 45 14.772 -1.118 -6.153 1.00 0.00 O ATOM 671 CB GLN A 45 12.789 -3.898 -6.232 1.00 0.00 C ATOM 672 CG GLN A 45 12.214 -3.250 -7.481 1.00 0.00 C ATOM 673 CD GLN A 45 10.792 -3.694 -7.767 1.00 0.00 C ATOM 674 OE1 GLN A 45 9.856 -2.897 -7.701 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.624 -4.971 -8.087 1.00 0.00 N ATOM 0 H GLN A 45 14.243 -5.118 -4.646 1.00 0.00 H new ATOM 0 HA GLN A 45 14.832 -3.535 -6.794 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.786 -4.980 -6.360 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.139 -3.676 -5.385 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.236 -2.166 -7.367 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.845 -3.493 -8.336 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.429 -5.596 -8.130 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.690 -5.327 -8.290 1.00 0.00 H new ATOM 684 N LEU A 46 13.545 -1.694 -4.358 1.00 0.00 N ATOM 685 CA LEU A 46 13.459 -0.331 -3.843 1.00 0.00 C ATOM 686 C LEU A 46 14.500 -0.094 -2.754 1.00 0.00 C ATOM 687 O LEU A 46 14.350 0.801 -1.922 1.00 0.00 O ATOM 688 CB LEU A 46 12.058 -0.061 -3.292 1.00 0.00 C ATOM 689 CG LEU A 46 10.907 -0.196 -4.290 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.611 -0.529 -3.568 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.754 1.080 -5.105 1.00 0.00 C ATOM 0 H LEU A 46 13.066 -2.391 -3.788 1.00 0.00 H new ATOM 0 HA LEU A 46 13.658 0.356 -4.666 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.877 -0.746 -2.464 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.039 0.948 -2.881 1.00 0.00 H new ATOM 0 HG LEU A 46 11.138 -1.013 -4.973 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.803 -0.621 -4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.725 -1.471 -3.031 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.374 0.266 -2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.930 0.965 -5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.546 1.916 -4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.676 1.274 -5.653 1.00 0.00 H new ATOM 703 N ASP A 47 15.556 -0.901 -2.766 1.00 0.00 N ATOM 704 CA ASP A 47 16.624 -0.777 -1.782 1.00 0.00 C ATOM 705 C ASP A 47 16.055 -0.504 -0.393 1.00 0.00 C ATOM 706 O ASP A 47 16.606 0.289 0.370 1.00 0.00 O ATOM 707 CB ASP A 47 17.587 0.343 -2.180 1.00 0.00 C ATOM 708 CG ASP A 47 18.787 0.431 -1.258 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.390 -0.624 -0.966 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.123 1.554 -0.828 1.00 0.00 O ATOM 0 H ASP A 47 15.695 -1.648 -3.447 1.00 0.00 H new ATOM 0 HA ASP A 47 17.168 -1.721 -1.754 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.929 0.178 -3.202 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.056 1.295 -2.172 1.00 0.00 H new ATOM 715 N TRP A 48 14.948 -1.165 -0.073 1.00 0.00 N ATOM 716 CA TRP A 48 14.303 -0.992 1.223 1.00 0.00 C ATOM 717 C TRP A 48 14.538 -2.207 2.114 1.00 0.00 C ATOM 718 O TRP A 48 15.252 -3.136 1.737 1.00 0.00 O ATOM 719 CB TRP A 48 12.802 -0.761 1.042 1.00 0.00 C ATOM 720 CG TRP A 48 12.439 0.684 0.873 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.260 1.690 0.450 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.164 1.283 1.126 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.571 2.879 0.424 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.283 2.655 0.833 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.932 0.793 1.568 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.217 3.541 0.971 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.875 1.673 1.705 1.00 0.00 C ATOM 728 CH2 TRP A 48 9.023 3.034 1.406 1.00 0.00 C ATOM 0 H TRP A 48 14.479 -1.825 -0.693 1.00 0.00 H new ATOM 0 HA TRP A 48 14.742 -0.119 1.706 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.458 -1.319 0.171 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.273 -1.162 1.906 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.298 1.569 0.176 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.956 3.781 0.145 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.808 -0.255 1.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.329 4.591 0.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.919 1.306 2.048 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.178 3.696 1.521 1.00 0.00 H new ATOM 739 N SER A 49 13.935 -2.193 3.299 1.00 0.00 N ATOM 740 CA SER A 49 14.083 -3.292 4.245 1.00 0.00 C ATOM 741 C SER A 49 12.777 -4.070 4.383 1.00 0.00 C ATOM 742 O SER A 49 11.691 -3.489 4.374 1.00 0.00 O ATOM 743 CB SER A 49 14.520 -2.762 5.612 1.00 0.00 C ATOM 744 OG SER A 49 15.277 -3.730 6.316 1.00 0.00 O ATOM 0 H SER A 49 13.339 -1.432 3.626 1.00 0.00 H new ATOM 0 HA SER A 49 14.849 -3.966 3.863 1.00 0.00 H new ATOM 0 HB2 SER A 49 15.113 -1.857 5.482 1.00 0.00 H new ATOM 0 HB3 SER A 49 13.642 -2.487 6.196 1.00 0.00 H new ATOM 0 HG SER A 49 15.546 -3.366 7.185 1.00 0.00 H new ATOM 750 N VAL A 50 12.891 -5.388 4.510 1.00 0.00 N ATOM 751 CA VAL A 50 11.721 -6.247 4.651 1.00 0.00 C ATOM 752 C VAL A 50 10.703 -5.635 5.606 1.00 0.00 C ATOM 753 O VAL A 50 9.497 -5.694 5.364 1.00 0.00 O ATOM 754 CB VAL A 50 12.111 -7.647 5.160 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.851 -7.546 6.486 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.877 -8.527 5.295 1.00 0.00 C ATOM 0 H VAL A 50 13.782 -5.885 4.518 1.00 0.00 H new ATOM 0 HA VAL A 50 11.275 -6.341 3.661 1.00 0.00 H new ATOM 0 HB VAL A 50 12.780 -8.106 4.432 1.00 0.00 H new ATOM 0 HG11 VAL A 50 13.119 -8.545 6.830 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.756 -6.953 6.353 1.00 0.00 H new ATOM 0 HG13 VAL A 50 12.209 -7.067 7.225 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.171 -9.513 5.656 1.00 0.00 H new ATOM 0 HG22 VAL A 50 10.183 -8.074 6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.392 -8.626 4.324 1.00 0.00 H new ATOM 766 N ARG A 51 11.196 -5.048 6.692 1.00 0.00 N ATOM 767 CA ARG A 51 10.328 -4.426 7.684 1.00 0.00 C ATOM 768 C ARG A 51 9.765 -3.107 7.164 1.00 0.00 C ATOM 769 O ARG A 51 8.550 -2.914 7.115 1.00 0.00 O ATOM 770 CB ARG A 51 11.096 -4.186 8.985 1.00 0.00 C ATOM 771 CG ARG A 51 11.033 -5.356 9.954 1.00 0.00 C ATOM 772 CD ARG A 51 11.411 -4.932 11.365 1.00 0.00 C ATOM 773 NE ARG A 51 12.845 -5.064 11.610 1.00 0.00 N ATOM 774 CZ ARG A 51 13.480 -6.230 11.647 1.00 0.00 C ATOM 775 NH1 ARG A 51 12.811 -7.359 11.455 1.00 0.00 N ATOM 776 NH2 ARG A 51 14.786 -6.269 11.875 1.00 0.00 N ATOM 0 H ARG A 51 12.191 -4.990 6.907 1.00 0.00 H new ATOM 0 HA ARG A 51 9.497 -5.104 7.879 1.00 0.00 H new ATOM 0 HB2 ARG A 51 12.139 -3.977 8.748 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.696 -3.298 9.474 1.00 0.00 H new ATOM 0 HG2 ARG A 51 10.026 -5.774 9.956 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.706 -6.145 9.618 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.109 -3.897 11.526 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.863 -5.539 12.085 1.00 0.00 H new ATOM 0 HE ARG A 51 13.388 -4.214 11.761 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.807 -7.333 11.278 1.00 0.00 H new ATOM 0 HH12 ARG A 51 13.301 -8.253 11.484 1.00 0.00 H new ATOM 0 HH21 ARG A 51 15.304 -5.403 12.022 1.00 0.00 H new ATOM 0 HH22 ARG A 51 15.272 -7.165 11.903 1.00 0.00 H new ATOM 790 N LYS A 52 10.656 -2.201 6.775 1.00 0.00 N ATOM 791 CA LYS A 52 10.249 -0.900 6.258 1.00 0.00 C ATOM 792 C LYS A 52 9.151 -1.051 5.210 1.00 0.00 C ATOM 793 O LYS A 52 8.157 -0.324 5.231 1.00 0.00 O ATOM 794 CB LYS A 52 11.450 -0.171 5.651 1.00 0.00 C ATOM 795 CG LYS A 52 11.178 1.288 5.330 1.00 0.00 C ATOM 796 CD LYS A 52 12.276 1.883 4.464 1.00 0.00 C ATOM 797 CE LYS A 52 12.169 3.398 4.392 1.00 0.00 C ATOM 798 NZ LYS A 52 13.488 4.035 4.119 1.00 0.00 N ATOM 0 H LYS A 52 11.665 -2.344 6.808 1.00 0.00 H new ATOM 0 HA LYS A 52 9.857 -0.313 7.089 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.289 -0.231 6.344 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.753 -0.685 4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.221 1.376 4.817 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.096 1.856 6.257 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.250 1.605 4.867 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.215 1.465 3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.463 3.675 3.609 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.769 3.779 5.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.373 5.068 4.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.155 3.791 4.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.858 3.691 3.210 1.00 0.00 H new ATOM 812 N ILE A 53 9.336 -1.998 4.297 1.00 0.00 N ATOM 813 CA ILE A 53 8.359 -2.245 3.244 1.00 0.00 C ATOM 814 C ILE A 53 6.997 -2.604 3.830 1.00 0.00 C ATOM 815 O ILE A 53 6.002 -1.929 3.570 1.00 0.00 O ATOM 816 CB ILE A 53 8.816 -3.378 2.306 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.153 -3.020 1.653 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.758 -3.648 1.247 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.831 -4.195 0.984 1.00 0.00 C ATOM 0 H ILE A 53 10.154 -2.607 4.265 1.00 0.00 H new ATOM 0 HA ILE A 53 8.273 -1.322 2.671 1.00 0.00 H new ATOM 0 HB ILE A 53 8.952 -4.285 2.895 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.989 -2.236 0.914 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.820 -2.609 2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.096 -4.451 0.592 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.826 -3.941 1.730 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.593 -2.745 0.659 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.773 -3.869 0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.027 -4.971 1.724 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.183 -4.593 0.203 1.00 0.00 H new ATOM 831 N GLN A 54 6.963 -3.669 4.623 1.00 0.00 N ATOM 832 CA GLN A 54 5.724 -4.117 5.247 1.00 0.00 C ATOM 833 C GLN A 54 4.873 -2.928 5.682 1.00 0.00 C ATOM 834 O GLN A 54 3.663 -2.901 5.453 1.00 0.00 O ATOM 835 CB GLN A 54 6.028 -5.009 6.452 1.00 0.00 C ATOM 836 CG GLN A 54 6.315 -6.455 6.081 1.00 0.00 C ATOM 837 CD GLN A 54 6.707 -7.298 7.279 1.00 0.00 C ATOM 838 OE1 GLN A 54 6.681 -6.830 8.417 1.00 0.00 O ATOM 839 NE2 GLN A 54 7.072 -8.550 7.028 1.00 0.00 N ATOM 0 H GLN A 54 7.779 -4.238 4.849 1.00 0.00 H new ATOM 0 HA GLN A 54 5.163 -4.692 4.510 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.886 -4.603 6.987 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.182 -4.980 7.138 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.432 -6.888 5.610 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.116 -6.485 5.343 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.079 -8.897 6.069 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.345 -9.165 7.794 1.00 0.00 H new ATOM 848 N CYS A 55 5.512 -1.948 6.311 1.00 0.00 N ATOM 849 CA CYS A 55 4.813 -0.756 6.779 1.00 0.00 C ATOM 850 C CYS A 55 4.039 -0.098 5.641 1.00 0.00 C ATOM 851 O CYS A 55 2.882 0.287 5.807 1.00 0.00 O ATOM 852 CB CYS A 55 5.807 0.240 7.379 1.00 0.00 C ATOM 853 SG CYS A 55 5.048 1.485 8.449 1.00 0.00 S ATOM 0 H CYS A 55 6.513 -1.955 6.509 1.00 0.00 H new ATOM 0 HA CYS A 55 4.104 -1.059 7.549 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.554 -0.309 7.952 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.333 0.745 6.569 1.00 0.00 H new ATOM 0 HG CYS A 55 5.968 2.280 8.910 1.00 0.00 H new ATOM 859 N TRP A 56 4.686 0.029 4.488 1.00 0.00 N ATOM 860 CA TRP A 56 4.058 0.642 3.324 1.00 0.00 C ATOM 861 C TRP A 56 2.742 -0.050 2.987 1.00 0.00 C ATOM 862 O TRP A 56 1.705 0.600 2.850 1.00 0.00 O ATOM 863 CB TRP A 56 5.001 0.585 2.121 1.00 0.00 C ATOM 864 CG TRP A 56 4.486 1.329 0.926 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.854 2.580 0.518 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.508 0.870 -0.013 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.163 2.925 -0.618 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.332 1.893 -0.965 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.766 -0.307 -0.144 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.444 1.773 -2.031 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.884 -0.424 -1.202 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.730 0.610 -2.134 1.00 0.00 C ATOM 0 H TRP A 56 5.645 -0.284 4.335 1.00 0.00 H new ATOM 0 HA TRP A 56 3.847 1.684 3.563 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.969 0.997 2.407 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.167 -0.457 1.847 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.581 3.205 1.015 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.254 3.807 -1.122 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.880 -1.111 0.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.323 2.569 -2.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.304 -1.328 -1.312 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.034 0.487 -2.950 1.00 0.00 H new ATOM 883 N PHE A 57 2.790 -1.371 2.854 1.00 0.00 N ATOM 884 CA PHE A 57 1.601 -2.151 2.532 1.00 0.00 C ATOM 885 C PHE A 57 0.460 -1.825 3.492 1.00 0.00 C ATOM 886 O PHE A 57 -0.668 -1.575 3.069 1.00 0.00 O ATOM 887 CB PHE A 57 1.917 -3.648 2.587 1.00 0.00 C ATOM 888 CG PHE A 57 2.515 -4.181 1.317 1.00 0.00 C ATOM 889 CD1 PHE A 57 3.886 -4.154 1.116 1.00 0.00 C ATOM 890 CD2 PHE A 57 1.707 -4.709 0.323 1.00 0.00 C ATOM 891 CE1 PHE A 57 4.440 -4.644 -0.051 1.00 0.00 C ATOM 892 CE2 PHE A 57 2.255 -5.201 -0.847 1.00 0.00 C ATOM 893 CZ PHE A 57 3.623 -5.167 -1.035 1.00 0.00 C ATOM 0 H PHE A 57 3.640 -1.924 2.964 1.00 0.00 H new ATOM 0 HA PHE A 57 1.288 -1.889 1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.606 -3.836 3.410 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.001 -4.197 2.806 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.529 -3.745 1.881 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.637 -4.737 0.464 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.510 -4.618 -0.194 1.00 0.00 H new ATOM 0 HE2 PHE A 57 1.614 -5.612 -1.613 1.00 0.00 H new ATOM 0 HZ PHE A 57 4.053 -5.548 -1.949 1.00 0.00 H new ATOM 903 N ARG A 58 0.764 -1.831 4.786 1.00 0.00 N ATOM 904 CA ARG A 58 -0.235 -1.537 5.806 1.00 0.00 C ATOM 905 C ARG A 58 -0.891 -0.184 5.551 1.00 0.00 C ATOM 906 O ARG A 58 -2.092 -0.014 5.765 1.00 0.00 O ATOM 907 CB ARG A 58 0.404 -1.553 7.196 1.00 0.00 C ATOM 908 CG ARG A 58 0.804 -2.942 7.667 1.00 0.00 C ATOM 909 CD ARG A 58 1.246 -2.930 9.122 1.00 0.00 C ATOM 910 NE ARG A 58 1.452 -4.279 9.642 1.00 0.00 N ATOM 911 CZ ARG A 58 2.150 -4.545 10.741 1.00 0.00 C ATOM 912 NH1 ARG A 58 2.705 -3.559 11.432 1.00 0.00 N ATOM 913 NH2 ARG A 58 2.293 -5.799 11.150 1.00 0.00 N ATOM 0 H ARG A 58 1.694 -2.036 5.152 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.004 -2.308 5.758 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.286 -0.913 7.188 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.295 -1.123 7.913 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.037 -3.625 7.547 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.613 -3.320 7.043 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.171 -2.360 9.215 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.495 -2.420 9.725 1.00 0.00 H new ATOM 0 HE ARG A 58 1.037 -5.060 9.134 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.597 -2.594 11.120 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.240 -3.766 12.275 1.00 0.00 H new ATOM 0 HH21 ARG A 58 1.867 -6.560 10.621 1.00 0.00 H new ATOM 0 HH22 ARG A 58 2.829 -6.002 11.994 1.00 0.00 H new ATOM 927 N HIS A 59 -0.095 0.777 5.094 1.00 0.00 N ATOM 928 CA HIS A 59 -0.599 2.117 4.810 1.00 0.00 C ATOM 929 C HIS A 59 -1.650 2.079 3.705 1.00 0.00 C ATOM 930 O HIS A 59 -2.779 2.533 3.893 1.00 0.00 O ATOM 931 CB HIS A 59 0.550 3.041 4.405 1.00 0.00 C ATOM 932 CG HIS A 59 0.323 4.475 4.773 1.00 0.00 C ATOM 933 ND1 HIS A 59 1.186 5.192 5.575 1.00 0.00 N ATOM 934 CD2 HIS A 59 -0.675 5.326 4.443 1.00 0.00 C ATOM 935 CE1 HIS A 59 0.727 6.421 5.724 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.401 6.529 5.046 1.00 0.00 N ATOM 0 H HIS A 59 0.901 0.654 4.912 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.064 2.503 5.717 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.469 2.694 4.878 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.700 2.970 3.328 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.529 5.101 3.821 1.00 0.00 H new ATOM 0 HE1 HIS A 59 1.194 7.204 6.302 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -0.975 7.369 4.981 1.00 0.00 H new