USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 HIS : no HE2:sc= -4.27! C(o=-6.4!,f=-8.8!) USER MOD Set 1.2: A 17 MET CE :methyl -175:sc= -2.17 (180deg=-1.17) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= -0.386 (180deg=-1.19) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -125:sc= -1.55 (180deg=-1.88) USER MOD Single : A 27 ASN : amide:sc= -9.13! K(o=-9.1!,f=-1.4) USER MOD Single : A 28 MET CE :methyl -144:sc= -0.0126 (180deg=-0.151) USER MOD Single : A 31 ASN : amide:sc= -1.47 K(o=-1.5,f=-7.3!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 93:sc= 0.544 USER MOD Single : A 46 GLN : amide:sc= -2.33 K(o=-2.3,f=-4!) USER MOD Single : A 50 LYS NZ :NH3+ -173:sc= -0.0203 (180deg=-0.0816) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.261 -13.261 6.571 1.00 0.00 N ATOM 194 CA HIS A 16 -5.337 -13.433 5.456 1.00 0.00 C ATOM 195 C HIS A 16 -4.694 -12.103 5.073 1.00 0.00 C ATOM 196 O HIS A 16 -3.548 -12.063 4.626 1.00 0.00 O ATOM 197 CB HIS A 16 -6.065 -14.027 4.250 1.00 0.00 C ATOM 198 CG HIS A 16 -6.759 -13.003 3.405 1.00 0.00 C ATOM 199 ND1 HIS A 16 -7.923 -12.372 3.791 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.445 -12.499 2.189 1.00 0.00 C ATOM 201 CE1 HIS A 16 -8.297 -11.526 2.847 1.00 0.00 C ATOM 202 NE2 HIS A 16 -7.416 -11.584 1.864 1.00 0.00 N ATOM 0 HA HIS A 16 -4.551 -14.119 5.770 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.348 -14.569 3.634 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.798 -14.754 4.600 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -8.418 -12.533 4.668 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.590 -12.767 1.586 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.173 -10.895 2.874 1.00 0.00 H new ATOM 211 N MET A 17 -5.440 -11.018 5.250 1.00 0.00 N ATOM 212 CA MET A 17 -4.942 -9.687 4.923 1.00 0.00 C ATOM 213 C MET A 17 -4.042 -9.155 6.034 1.00 0.00 C ATOM 214 O MET A 17 -2.837 -8.990 5.844 1.00 0.00 O ATOM 215 CB MET A 17 -6.109 -8.725 4.692 1.00 0.00 C ATOM 216 CG MET A 17 -6.557 -8.650 3.241 1.00 0.00 C ATOM 217 SD MET A 17 -5.218 -8.194 2.124 1.00 0.00 S ATOM 218 CE MET A 17 -4.848 -9.778 1.374 1.00 0.00 C ATOM 0 H MET A 17 -6.391 -11.034 5.618 1.00 0.00 H new ATOM 0 HA MET A 17 -4.355 -9.761 4.008 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.953 -9.035 5.309 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.820 -7.729 5.026 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.963 -9.616 2.940 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.364 -7.923 3.151 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.979 -9.678 0.723 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.635 -10.509 2.154 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.704 -10.112 0.788 1.00 0.00 H new ATOM 228 N SER A 18 -4.635 -8.888 7.193 1.00 0.00 N ATOM 229 CA SER A 18 -3.887 -8.371 8.334 1.00 0.00 C ATOM 230 C SER A 18 -2.497 -8.996 8.400 1.00 0.00 C ATOM 231 O SER A 18 -1.491 -8.292 8.494 1.00 0.00 O ATOM 232 CB SER A 18 -4.644 -8.646 9.634 1.00 0.00 C ATOM 233 OG SER A 18 -5.829 -7.872 9.708 1.00 0.00 O ATOM 0 H SER A 18 -5.631 -9.021 7.367 1.00 0.00 H new ATOM 0 HA SER A 18 -3.777 -7.294 8.207 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.893 -9.705 9.696 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.004 -8.419 10.486 1.00 0.00 H new ATOM 0 HG SER A 18 -6.295 -8.067 10.547 1.00 0.00 H new ATOM 239 N VAL A 19 -2.448 -10.323 8.349 1.00 0.00 N ATOM 240 CA VAL A 19 -1.182 -11.045 8.402 1.00 0.00 C ATOM 241 C VAL A 19 -0.163 -10.436 7.446 1.00 0.00 C ATOM 242 O VAL A 19 0.918 -10.015 7.860 1.00 0.00 O ATOM 243 CB VAL A 19 -1.370 -12.534 8.055 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.214 -12.687 6.799 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.020 -13.215 7.887 1.00 0.00 C ATOM 0 H VAL A 19 -3.271 -10.921 8.271 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.812 -10.962 9.424 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.896 -13.018 8.878 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.336 -13.746 6.569 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.193 -12.236 6.961 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.719 -12.190 5.965 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.171 -14.266 7.642 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.534 -12.731 7.083 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.545 -13.136 8.816 1.00 0.00 H new ATOM 255 N LEU A 20 -0.514 -10.392 6.165 1.00 0.00 N ATOM 256 CA LEU A 20 0.371 -9.834 5.149 1.00 0.00 C ATOM 257 C LEU A 20 0.827 -8.430 5.535 1.00 0.00 C ATOM 258 O LEU A 20 1.979 -8.056 5.311 1.00 0.00 O ATOM 259 CB LEU A 20 -0.337 -9.797 3.793 1.00 0.00 C ATOM 260 CG LEU A 20 -0.779 -11.149 3.231 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.379 -10.979 1.843 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.392 -12.120 3.193 1.00 0.00 C ATOM 0 H LEU A 20 -1.405 -10.736 5.806 1.00 0.00 H new ATOM 0 HA LEU A 20 1.250 -10.475 5.077 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.215 -9.158 3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.329 -9.326 3.070 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.545 -11.561 3.888 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.688 -11.951 1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.245 -10.319 1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.635 -10.545 1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.059 -13.076 2.790 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.181 -11.714 2.559 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.777 -12.266 4.202 1.00 0.00 H new ATOM 274 N LYS A 21 -0.083 -7.657 6.117 1.00 0.00 N ATOM 275 CA LYS A 21 0.225 -6.296 6.539 1.00 0.00 C ATOM 276 C LYS A 21 1.181 -6.297 7.727 1.00 0.00 C ATOM 277 O LYS A 21 1.907 -5.330 7.953 1.00 0.00 O ATOM 278 CB LYS A 21 -1.060 -5.550 6.906 1.00 0.00 C ATOM 279 CG LYS A 21 -1.883 -5.127 5.701 1.00 0.00 C ATOM 280 CD LYS A 21 -2.739 -6.269 5.181 1.00 0.00 C ATOM 281 CE LYS A 21 -3.815 -5.770 4.228 1.00 0.00 C ATOM 282 NZ LYS A 21 -4.566 -4.617 4.794 1.00 0.00 N ATOM 0 H LYS A 21 -1.041 -7.950 6.307 1.00 0.00 H new ATOM 0 HA LYS A 21 0.709 -5.786 5.706 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.670 -6.187 7.546 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.803 -4.665 7.489 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.522 -4.287 5.973 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.219 -4.780 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.107 -6.995 4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.205 -6.786 6.019 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.356 -5.476 3.284 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.508 -6.581 4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.538 -4.621 4.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.589 -4.693 5.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.097 -3.730 4.522 1.00 0.00 H new ATOM 296 N ALA A 22 1.177 -7.390 8.483 1.00 0.00 N ATOM 297 CA ALA A 22 2.046 -7.519 9.646 1.00 0.00 C ATOM 298 C ALA A 22 3.487 -7.793 9.227 1.00 0.00 C ATOM 299 O ALA A 22 4.428 -7.298 9.847 1.00 0.00 O ATOM 300 CB ALA A 22 1.542 -8.623 10.563 1.00 0.00 C ATOM 0 H ALA A 22 0.581 -8.200 8.310 1.00 0.00 H new ATOM 0 HA ALA A 22 2.026 -6.574 10.189 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.201 -8.708 11.427 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.533 -8.385 10.898 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.531 -9.569 10.021 1.00 0.00 H new ATOM 306 N TYR A 23 3.651 -8.583 8.172 1.00 0.00 N ATOM 307 CA TYR A 23 4.977 -8.925 7.672 1.00 0.00 C ATOM 308 C TYR A 23 5.634 -7.722 7.002 1.00 0.00 C ATOM 309 O TYR A 23 6.779 -7.382 7.298 1.00 0.00 O ATOM 310 CB TYR A 23 4.888 -10.089 6.683 1.00 0.00 C ATOM 311 CG TYR A 23 4.512 -11.404 7.327 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.185 -11.867 8.451 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.485 -12.185 6.812 1.00 0.00 C ATOM 314 CE1 TYR A 23 4.846 -13.068 9.043 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.138 -13.386 7.397 1.00 0.00 C ATOM 316 CZ TYR A 23 3.821 -13.824 8.513 1.00 0.00 C ATOM 317 OH TYR A 23 3.480 -15.021 9.098 1.00 0.00 O ATOM 0 H TYR A 23 2.882 -8.999 7.646 1.00 0.00 H new ATOM 0 HA TYR A 23 5.591 -9.225 8.521 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.153 -9.847 5.915 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.849 -10.202 6.180 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.987 -11.277 8.869 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.948 -11.846 5.938 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.380 -13.413 9.916 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.336 -13.980 6.983 1.00 0.00 H new ATOM 0 HH TYR A 23 2.738 -15.427 8.603 1.00 0.00 H new ATOM 327 N TYR A 24 4.899 -7.083 6.099 1.00 0.00 N ATOM 328 CA TYR A 24 5.409 -5.919 5.385 1.00 0.00 C ATOM 329 C TYR A 24 5.738 -4.786 6.353 1.00 0.00 C ATOM 330 O TYR A 24 6.800 -4.171 6.268 1.00 0.00 O ATOM 331 CB TYR A 24 4.388 -5.441 4.351 1.00 0.00 C ATOM 332 CG TYR A 24 4.979 -4.547 3.284 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.551 -3.324 3.613 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.966 -4.926 1.947 1.00 0.00 C ATOM 335 CE1 TYR A 24 6.092 -2.505 2.641 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.505 -4.113 0.969 1.00 0.00 C ATOM 337 CZ TYR A 24 6.067 -2.904 1.321 1.00 0.00 C ATOM 338 OH TYR A 24 6.605 -2.090 0.350 1.00 0.00 O ATOM 0 H TYR A 24 3.948 -7.351 5.844 1.00 0.00 H new ATOM 0 HA TYR A 24 6.325 -6.212 4.873 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.933 -6.309 3.874 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.590 -4.903 4.863 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.573 -3.009 4.646 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.527 -5.872 1.668 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.532 -1.557 2.913 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.486 -4.423 -0.066 1.00 0.00 H new ATOM 0 HH TYR A 24 6.508 -2.518 -0.526 1.00 0.00 H new ATOM 348 N ALA A 25 4.818 -4.518 7.274 1.00 0.00 N ATOM 349 CA ALA A 25 5.009 -3.463 8.260 1.00 0.00 C ATOM 350 C ALA A 25 6.397 -3.542 8.887 1.00 0.00 C ATOM 351 O ALA A 25 7.000 -2.520 9.214 1.00 0.00 O ATOM 352 CB ALA A 25 3.937 -3.545 9.337 1.00 0.00 C ATOM 0 H ALA A 25 3.933 -5.018 7.357 1.00 0.00 H new ATOM 0 HA ALA A 25 4.923 -2.504 7.749 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.093 -2.750 10.067 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.954 -3.431 8.881 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.996 -4.512 9.836 1.00 0.00 H new ATOM 358 N MET A 26 6.899 -4.762 9.051 1.00 0.00 N ATOM 359 CA MET A 26 8.217 -4.973 9.638 1.00 0.00 C ATOM 360 C MET A 26 9.306 -4.892 8.573 1.00 0.00 C ATOM 361 O MET A 26 10.322 -4.225 8.762 1.00 0.00 O ATOM 362 CB MET A 26 8.274 -6.332 10.340 1.00 0.00 C ATOM 363 CG MET A 26 7.271 -6.473 11.473 1.00 0.00 C ATOM 364 SD MET A 26 7.356 -8.084 12.279 1.00 0.00 S ATOM 365 CE MET A 26 6.888 -9.164 10.929 1.00 0.00 C ATOM 0 H MET A 26 6.413 -5.619 8.786 1.00 0.00 H new ATOM 0 HA MET A 26 8.391 -4.185 10.371 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.094 -7.118 9.607 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.279 -6.487 10.734 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.451 -5.692 12.211 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.265 -6.318 11.084 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.043 -9.781 11.233 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.606 -8.564 10.064 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.730 -9.805 10.667 1.00 0.00 H new ATOM 375 N ASN A 27 9.086 -5.575 7.455 1.00 0.00 N ATOM 376 CA ASN A 27 10.050 -5.580 6.360 1.00 0.00 C ATOM 377 C ASN A 27 9.438 -4.988 5.094 1.00 0.00 C ATOM 378 O ASN A 27 8.327 -5.346 4.704 1.00 0.00 O ATOM 379 CB ASN A 27 10.536 -7.005 6.087 1.00 0.00 C ATOM 380 CG ASN A 27 9.676 -7.723 5.065 1.00 0.00 C ATOM 381 OD1 ASN A 27 8.568 -8.163 5.368 1.00 0.00 O ATOM 382 ND2 ASN A 27 10.186 -7.845 3.845 1.00 0.00 N ATOM 0 H ASN A 27 8.249 -6.132 7.283 1.00 0.00 H new ATOM 0 HA ASN A 27 10.900 -4.964 6.654 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.566 -6.973 5.733 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.537 -7.571 7.019 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.654 -8.319 3.115 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.109 -7.465 3.638 1.00 0.00 H new ATOM 389 N MET A 28 10.172 -4.082 4.457 1.00 0.00 N ATOM 390 CA MET A 28 9.702 -3.442 3.233 1.00 0.00 C ATOM 391 C MET A 28 9.782 -4.403 2.052 1.00 0.00 C ATOM 392 O MET A 28 8.794 -4.623 1.352 1.00 0.00 O ATOM 393 CB MET A 28 10.525 -2.186 2.941 1.00 0.00 C ATOM 394 CG MET A 28 10.599 -1.221 4.113 1.00 0.00 C ATOM 395 SD MET A 28 9.264 -0.010 4.100 1.00 0.00 S ATOM 396 CE MET A 28 8.105 -0.772 5.233 1.00 0.00 C ATOM 0 H MET A 28 11.094 -3.774 4.767 1.00 0.00 H new ATOM 0 HA MET A 28 8.659 -3.159 3.378 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.536 -2.481 2.660 1.00 0.00 H new ATOM 0 HB3 MET A 28 10.093 -1.670 2.083 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.564 -1.784 5.045 1.00 0.00 H new ATOM 0 HG3 MET A 28 11.557 -0.701 4.090 1.00 0.00 H new ATOM 0 HE1 MET A 28 7.087 -0.581 4.895 1.00 0.00 H new ATOM 0 HE2 MET A 28 8.281 -1.847 5.265 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.241 -0.352 6.230 1.00 0.00 H new ATOM 406 N GLU A 29 10.963 -4.973 1.836 1.00 0.00 N ATOM 407 CA GLU A 29 11.170 -5.910 0.738 1.00 0.00 C ATOM 408 C GLU A 29 11.630 -7.268 1.261 1.00 0.00 C ATOM 409 O GLU A 29 12.793 -7.464 1.613 1.00 0.00 O ATOM 410 CB GLU A 29 12.201 -5.355 -0.247 1.00 0.00 C ATOM 411 CG GLU A 29 11.602 -4.443 -1.305 1.00 0.00 C ATOM 412 CD GLU A 29 12.619 -4.006 -2.342 1.00 0.00 C ATOM 413 OE1 GLU A 29 13.458 -3.139 -2.022 1.00 0.00 O ATOM 414 OE2 GLU A 29 12.575 -4.532 -3.474 1.00 0.00 O ATOM 0 H GLU A 29 11.791 -4.802 2.407 1.00 0.00 H new ATOM 0 HA GLU A 29 10.219 -6.042 0.222 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.961 -4.804 0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.705 -6.187 -0.739 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.781 -4.960 -1.802 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.179 -3.562 -0.823 1.00 0.00 H new ATOM 421 N PRO A 30 10.695 -8.228 1.314 1.00 0.00 N ATOM 422 CA PRO A 30 10.979 -9.584 1.792 1.00 0.00 C ATOM 423 C PRO A 30 11.867 -10.365 0.828 1.00 0.00 C ATOM 424 O PRO A 30 12.096 -9.938 -0.303 1.00 0.00 O ATOM 425 CB PRO A 30 9.593 -10.227 1.881 1.00 0.00 C ATOM 426 CG PRO A 30 8.762 -9.473 0.902 1.00 0.00 C ATOM 427 CD PRO A 30 9.288 -8.064 0.910 1.00 0.00 C ATOM 0 HA PRO A 30 11.522 -9.577 2.737 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.632 -11.288 1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.185 -10.150 2.889 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.837 -9.912 -0.093 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.709 -9.498 1.183 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.203 -7.598 -0.072 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.739 -7.434 1.610 1.00 0.00 H new ATOM 435 N ASN A 31 12.363 -11.510 1.283 1.00 0.00 N ATOM 436 CA ASN A 31 13.226 -12.350 0.460 1.00 0.00 C ATOM 437 C ASN A 31 12.497 -13.618 0.026 1.00 0.00 C ATOM 438 O ASN A 31 11.563 -14.068 0.690 1.00 0.00 O ATOM 439 CB ASN A 31 14.497 -12.717 1.228 1.00 0.00 C ATOM 440 CG ASN A 31 14.220 -13.047 2.682 1.00 0.00 C ATOM 441 OD1 ASN A 31 13.735 -14.132 3.003 1.00 0.00 O ATOM 442 ND2 ASN A 31 14.528 -12.108 3.570 1.00 0.00 N ATOM 0 H ASN A 31 12.183 -11.878 2.217 1.00 0.00 H new ATOM 0 HA ASN A 31 13.498 -11.785 -0.432 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.973 -13.572 0.749 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.202 -11.888 1.175 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.364 -12.272 4.563 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.928 -11.223 3.258 1.00 0.00 H new ATOM 449 N SER A 32 12.931 -14.190 -1.093 1.00 0.00 N ATOM 450 CA SER A 32 12.318 -15.404 -1.618 1.00 0.00 C ATOM 451 C SER A 32 11.904 -16.338 -0.485 1.00 0.00 C ATOM 452 O SER A 32 10.858 -16.984 -0.548 1.00 0.00 O ATOM 453 CB SER A 32 13.286 -16.124 -2.559 1.00 0.00 C ATOM 454 OG SER A 32 14.553 -16.301 -1.949 1.00 0.00 O ATOM 0 H SER A 32 13.705 -13.832 -1.653 1.00 0.00 H new ATOM 0 HA SER A 32 11.425 -15.119 -2.175 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.874 -17.094 -2.837 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.399 -15.550 -3.479 1.00 0.00 H new ATOM 0 HG SER A 32 15.153 -16.765 -2.570 1.00 0.00 H new ATOM 460 N ASP A 33 12.733 -16.404 0.551 1.00 0.00 N ATOM 461 CA ASP A 33 12.455 -17.258 1.700 1.00 0.00 C ATOM 462 C ASP A 33 11.175 -16.819 2.406 1.00 0.00 C ATOM 463 O ASP A 33 10.273 -17.624 2.632 1.00 0.00 O ATOM 464 CB ASP A 33 13.628 -17.229 2.681 1.00 0.00 C ATOM 465 CG ASP A 33 14.659 -18.300 2.382 1.00 0.00 C ATOM 466 OD1 ASP A 33 14.272 -19.483 2.282 1.00 0.00 O ATOM 467 OD2 ASP A 33 15.852 -17.955 2.249 1.00 0.00 O ATOM 0 H ASP A 33 13.603 -15.876 0.619 1.00 0.00 H new ATOM 0 HA ASP A 33 12.319 -18.277 1.339 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.105 -16.249 2.644 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.253 -17.363 3.696 1.00 0.00 H new ATOM 472 N GLU A 34 11.106 -15.537 2.752 1.00 0.00 N ATOM 473 CA GLU A 34 9.938 -14.992 3.434 1.00 0.00 C ATOM 474 C GLU A 34 8.700 -15.080 2.546 1.00 0.00 C ATOM 475 O GLU A 34 7.703 -15.706 2.911 1.00 0.00 O ATOM 476 CB GLU A 34 10.187 -13.538 3.837 1.00 0.00 C ATOM 477 CG GLU A 34 11.245 -13.378 4.916 1.00 0.00 C ATOM 478 CD GLU A 34 10.716 -13.692 6.302 1.00 0.00 C ATOM 479 OE1 GLU A 34 10.148 -12.780 6.940 1.00 0.00 O ATOM 480 OE2 GLU A 34 10.871 -14.847 6.749 1.00 0.00 O ATOM 0 H GLU A 34 11.845 -14.857 2.571 1.00 0.00 H new ATOM 0 HA GLU A 34 9.764 -15.585 4.332 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.490 -12.972 2.956 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.252 -13.102 4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.086 -14.035 4.695 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.625 -12.356 4.899 1.00 0.00 H new ATOM 487 N LEU A 35 8.770 -14.450 1.379 1.00 0.00 N ATOM 488 CA LEU A 35 7.655 -14.456 0.438 1.00 0.00 C ATOM 489 C LEU A 35 6.915 -15.789 0.479 1.00 0.00 C ATOM 490 O LEU A 35 5.695 -15.829 0.645 1.00 0.00 O ATOM 491 CB LEU A 35 8.158 -14.182 -0.980 1.00 0.00 C ATOM 492 CG LEU A 35 8.191 -12.715 -1.410 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.728 -12.585 -2.827 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.804 -12.097 -1.304 1.00 0.00 C ATOM 0 H LEU A 35 9.587 -13.928 1.061 1.00 0.00 H new ATOM 0 HA LEU A 35 6.961 -13.668 0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.165 -14.589 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.528 -14.731 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 35 8.860 -12.175 -0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.744 -11.534 -3.115 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.740 -12.989 -2.871 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.086 -13.139 -3.512 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.846 -11.053 -1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.114 -12.640 -1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.458 -12.155 -0.272 1.00 0.00 H new ATOM 506 N LEU A 36 7.660 -16.878 0.330 1.00 0.00 N ATOM 507 CA LEU A 36 7.075 -18.214 0.352 1.00 0.00 C ATOM 508 C LEU A 36 6.234 -18.420 1.608 1.00 0.00 C ATOM 509 O LEU A 36 5.019 -18.605 1.532 1.00 0.00 O ATOM 510 CB LEU A 36 8.175 -19.275 0.282 1.00 0.00 C ATOM 511 CG LEU A 36 7.703 -20.729 0.237 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.547 -20.885 -0.739 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.852 -21.651 -0.143 1.00 0.00 C ATOM 0 H LEU A 36 8.671 -16.862 0.193 1.00 0.00 H new ATOM 0 HA LEU A 36 6.426 -18.314 -0.518 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.781 -19.083 -0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.826 -19.152 1.147 1.00 0.00 H new ATOM 0 HG LEU A 36 7.353 -21.008 1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.225 -21.926 -0.758 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.717 -20.253 -0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.870 -20.587 -1.737 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.498 -22.682 -0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.233 -21.372 -1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.650 -21.561 0.594 1.00 0.00 H new ATOM 525 N LYS A 37 6.888 -18.383 2.764 1.00 0.00 N ATOM 526 CA LYS A 37 6.201 -18.561 4.038 1.00 0.00 C ATOM 527 C LYS A 37 4.981 -17.650 4.131 1.00 0.00 C ATOM 528 O LYS A 37 3.883 -18.099 4.461 1.00 0.00 O ATOM 529 CB LYS A 37 7.155 -18.273 5.200 1.00 0.00 C ATOM 530 CG LYS A 37 7.865 -19.510 5.723 1.00 0.00 C ATOM 531 CD LYS A 37 7.123 -20.124 6.898 1.00 0.00 C ATOM 532 CE LYS A 37 6.122 -21.173 6.438 1.00 0.00 C ATOM 533 NZ LYS A 37 5.274 -21.661 7.561 1.00 0.00 N ATOM 0 H LYS A 37 7.893 -18.231 2.845 1.00 0.00 H new ATOM 0 HA LYS A 37 5.865 -19.596 4.099 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.900 -17.546 4.876 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.595 -17.814 6.014 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.954 -20.245 4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.878 -19.247 6.028 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.838 -20.578 7.584 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.603 -19.341 7.451 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.486 -20.751 5.659 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.655 -22.014 5.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.605 -22.374 7.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.878 -22.086 8.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.746 -20.864 7.969 1.00 0.00 H new ATOM 547 N ILE A 38 5.181 -16.370 3.836 1.00 0.00 N ATOM 548 CA ILE A 38 4.096 -15.397 3.884 1.00 0.00 C ATOM 549 C ILE A 38 2.828 -15.957 3.250 1.00 0.00 C ATOM 550 O ILE A 38 1.740 -15.850 3.815 1.00 0.00 O ATOM 551 CB ILE A 38 4.481 -14.089 3.168 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.686 -13.442 3.854 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.300 -13.131 3.145 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.360 -12.379 3.015 1.00 0.00 C ATOM 0 H ILE A 38 6.084 -15.982 3.561 1.00 0.00 H new ATOM 0 HA ILE A 38 3.909 -15.184 4.936 1.00 0.00 H new ATOM 0 HB ILE A 38 4.755 -14.322 2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.363 -12.999 4.796 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.414 -14.216 4.098 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.588 -12.211 2.636 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.467 -13.593 2.616 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.998 -12.901 4.167 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.205 -11.964 3.564 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.714 -12.821 2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.647 -11.585 2.792 1.00 0.00 H new ATOM 566 N SER A 39 2.976 -16.555 2.072 1.00 0.00 N ATOM 567 CA SER A 39 1.842 -17.131 1.359 1.00 0.00 C ATOM 568 C SER A 39 1.424 -18.458 1.984 1.00 0.00 C ATOM 569 O SER A 39 0.306 -18.931 1.774 1.00 0.00 O ATOM 570 CB SER A 39 2.191 -17.337 -0.116 1.00 0.00 C ATOM 571 OG SER A 39 2.725 -18.630 -0.338 1.00 0.00 O ATOM 0 H SER A 39 3.870 -16.653 1.591 1.00 0.00 H new ATOM 0 HA SER A 39 1.007 -16.435 1.434 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.299 -17.199 -0.727 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.913 -16.583 -0.431 1.00 0.00 H new ATOM 0 HG SER A 39 2.003 -19.243 -0.590 1.00 0.00 H new ATOM 577 N ILE A 40 2.329 -19.053 2.754 1.00 0.00 N ATOM 578 CA ILE A 40 2.054 -20.325 3.411 1.00 0.00 C ATOM 579 C ILE A 40 1.216 -20.125 4.669 1.00 0.00 C ATOM 580 O ILE A 40 0.141 -20.707 4.810 1.00 0.00 O ATOM 581 CB ILE A 40 3.356 -21.057 3.787 1.00 0.00 C ATOM 582 CG1 ILE A 40 3.972 -21.715 2.551 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.088 -22.094 4.867 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.266 -22.445 2.836 1.00 0.00 C ATOM 0 H ILE A 40 3.258 -18.675 2.938 1.00 0.00 H new ATOM 0 HA ILE A 40 1.496 -20.933 2.699 1.00 0.00 H new ATOM 0 HB ILE A 40 4.065 -20.328 4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.254 -22.417 2.127 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.154 -20.951 1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.018 -22.603 5.122 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.689 -21.601 5.754 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.365 -22.822 4.501 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.645 -22.887 1.914 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.000 -21.743 3.231 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.086 -23.232 3.568 1.00 0.00 H new ATOM 596 N ALA A 41 1.714 -19.295 5.580 1.00 0.00 N ATOM 597 CA ALA A 41 1.010 -19.014 6.824 1.00 0.00 C ATOM 598 C ALA A 41 -0.465 -18.726 6.567 1.00 0.00 C ATOM 599 O ALA A 41 -1.324 -19.046 7.389 1.00 0.00 O ATOM 600 CB ALA A 41 1.660 -17.844 7.546 1.00 0.00 C ATOM 0 H ALA A 41 2.603 -18.805 5.479 1.00 0.00 H new ATOM 0 HA ALA A 41 1.076 -19.899 7.457 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.123 -17.645 8.474 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.698 -18.087 7.772 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.625 -16.959 6.910 1.00 0.00 H new ATOM 606 N VAL A 42 -0.753 -18.118 5.420 1.00 0.00 N ATOM 607 CA VAL A 42 -2.125 -17.786 5.054 1.00 0.00 C ATOM 608 C VAL A 42 -2.741 -18.876 4.184 1.00 0.00 C ATOM 609 O VAL A 42 -3.946 -19.115 4.230 1.00 0.00 O ATOM 610 CB VAL A 42 -2.197 -16.443 4.303 1.00 0.00 C ATOM 611 CG1 VAL A 42 -1.893 -15.288 5.245 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.240 -16.444 3.120 1.00 0.00 C ATOM 0 H VAL A 42 -0.054 -17.845 4.729 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.689 -17.705 5.983 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.210 -16.312 3.922 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.948 -14.347 4.697 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.621 -15.279 6.056 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.891 -15.409 5.658 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.303 -15.488 2.600 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.221 -16.597 3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.509 -17.248 2.435 1.00 0.00 H new ATOM 622 N GLY A 43 -1.902 -19.536 3.390 1.00 0.00 N ATOM 623 CA GLY A 43 -2.382 -20.594 2.520 1.00 0.00 C ATOM 624 C GLY A 43 -2.535 -20.138 1.083 1.00 0.00 C ATOM 625 O GLY A 43 -2.989 -20.899 0.227 1.00 0.00 O ATOM 0 H GLY A 43 -0.899 -19.357 3.334 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.689 -21.435 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.343 -20.955 2.888 1.00 0.00 H new ATOM 629 N LEU A 44 -2.156 -18.893 0.815 1.00 0.00 N ATOM 630 CA LEU A 44 -2.255 -18.335 -0.529 1.00 0.00 C ATOM 631 C LEU A 44 -1.031 -18.703 -1.362 1.00 0.00 C ATOM 632 O LEU A 44 0.040 -19.007 -0.836 1.00 0.00 O ATOM 633 CB LEU A 44 -2.402 -16.814 -0.462 1.00 0.00 C ATOM 634 CG LEU A 44 -3.794 -16.289 -0.109 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.714 -14.853 0.384 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.723 -16.393 -1.309 1.00 0.00 C ATOM 0 H LEU A 44 -1.777 -18.251 1.511 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.138 -18.758 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.694 -16.433 0.274 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.113 -16.398 -1.427 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.201 -16.904 0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.714 -14.497 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.084 -14.808 1.272 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.287 -14.224 -0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.709 -16.015 -1.040 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.321 -15.803 -2.133 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.806 -17.436 -1.616 1.00 0.00 H new ATOM 648 N PRO A 45 -1.191 -18.673 -2.694 1.00 0.00 N ATOM 649 CA PRO A 45 -0.109 -18.998 -3.628 1.00 0.00 C ATOM 650 C PRO A 45 0.987 -17.937 -3.637 1.00 0.00 C ATOM 651 O PRO A 45 0.734 -16.774 -3.947 1.00 0.00 O ATOM 652 CB PRO A 45 -0.815 -19.048 -4.985 1.00 0.00 C ATOM 653 CG PRO A 45 -2.010 -18.173 -4.823 1.00 0.00 C ATOM 654 CD PRO A 45 -2.439 -18.319 -3.390 1.00 0.00 C ATOM 0 HA PRO A 45 0.396 -19.926 -3.360 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.166 -18.687 -5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.103 -20.067 -5.244 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.768 -17.136 -5.054 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.808 -18.473 -5.502 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.867 -17.394 -3.003 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.197 -19.094 -3.275 1.00 0.00 H new ATOM 662 N GLN A 46 2.204 -18.348 -3.296 1.00 0.00 N ATOM 663 CA GLN A 46 3.338 -17.432 -3.266 1.00 0.00 C ATOM 664 C GLN A 46 3.313 -16.494 -4.468 1.00 0.00 C ATOM 665 O GLN A 46 3.667 -15.321 -4.359 1.00 0.00 O ATOM 666 CB GLN A 46 4.652 -18.214 -3.241 1.00 0.00 C ATOM 667 CG GLN A 46 5.860 -17.363 -2.884 1.00 0.00 C ATOM 668 CD GLN A 46 7.165 -18.126 -2.996 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.194 -19.265 -3.463 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.256 -17.501 -2.566 1.00 0.00 N ATOM 0 H GLN A 46 2.430 -19.308 -3.037 1.00 0.00 H new ATOM 0 HA GLN A 46 3.264 -16.832 -2.359 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.567 -19.029 -2.522 1.00 0.00 H new ATOM 0 HB3 GLN A 46 4.814 -18.668 -4.219 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.894 -16.494 -3.541 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.748 -16.989 -1.866 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.187 -16.557 -2.186 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.163 -17.965 -2.616 1.00 0.00 H new ATOM 679 N GLU A 47 2.893 -17.020 -5.614 1.00 0.00 N ATOM 680 CA GLU A 47 2.823 -16.229 -6.837 1.00 0.00 C ATOM 681 C GLU A 47 1.988 -14.970 -6.624 1.00 0.00 C ATOM 682 O GLU A 47 2.367 -13.880 -7.054 1.00 0.00 O ATOM 683 CB GLU A 47 2.230 -17.061 -7.976 1.00 0.00 C ATOM 684 CG GLU A 47 3.127 -18.200 -8.429 1.00 0.00 C ATOM 685 CD GLU A 47 4.567 -17.766 -8.626 1.00 0.00 C ATOM 686 OE1 GLU A 47 4.824 -16.961 -9.545 1.00 0.00 O ATOM 687 OE2 GLU A 47 5.436 -18.232 -7.859 1.00 0.00 O ATOM 0 H GLU A 47 2.596 -17.990 -5.721 1.00 0.00 H new ATOM 0 HA GLU A 47 3.837 -15.931 -7.104 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.272 -17.470 -7.655 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.029 -16.408 -8.825 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.091 -19.001 -7.691 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.744 -18.610 -9.364 1.00 0.00 H new ATOM 694 N PHE A 48 0.850 -15.128 -5.957 1.00 0.00 N ATOM 695 CA PHE A 48 -0.041 -14.005 -5.687 1.00 0.00 C ATOM 696 C PHE A 48 0.607 -13.017 -4.722 1.00 0.00 C ATOM 697 O PHE A 48 0.739 -11.831 -5.025 1.00 0.00 O ATOM 698 CB PHE A 48 -1.366 -14.505 -5.110 1.00 0.00 C ATOM 699 CG PHE A 48 -2.325 -13.401 -4.765 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.979 -12.697 -5.763 1.00 0.00 C ATOM 701 CD2 PHE A 48 -2.572 -13.068 -3.443 1.00 0.00 C ATOM 702 CE1 PHE A 48 -3.860 -11.680 -5.449 1.00 0.00 C ATOM 703 CE2 PHE A 48 -3.453 -12.052 -3.123 1.00 0.00 C ATOM 704 CZ PHE A 48 -4.099 -11.358 -4.127 1.00 0.00 C ATOM 0 H PHE A 48 0.523 -16.023 -5.593 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.234 -13.492 -6.629 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.838 -15.173 -5.831 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.164 -15.093 -4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.798 -12.946 -6.798 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.071 -13.608 -2.654 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.361 -11.137 -6.237 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.636 -11.801 -2.089 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.789 -10.565 -3.879 1.00 0.00 H new ATOM 714 N VAL A 49 1.009 -13.514 -3.557 1.00 0.00 N ATOM 715 CA VAL A 49 1.644 -12.677 -2.546 1.00 0.00 C ATOM 716 C VAL A 49 2.750 -11.823 -3.155 1.00 0.00 C ATOM 717 O VAL A 49 2.886 -10.642 -2.835 1.00 0.00 O ATOM 718 CB VAL A 49 2.235 -13.525 -1.405 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.217 -12.704 -0.582 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.126 -14.082 -0.525 1.00 0.00 C ATOM 0 H VAL A 49 0.906 -14.493 -3.290 1.00 0.00 H new ATOM 0 HA VAL A 49 0.868 -12.027 -2.141 1.00 0.00 H new ATOM 0 HB VAL A 49 2.776 -14.364 -1.843 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.624 -13.320 0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.029 -12.359 -1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.702 -11.844 -0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.562 -14.679 0.276 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.555 -13.259 -0.095 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.465 -14.708 -1.125 1.00 0.00 H new ATOM 730 N LYS A 50 3.539 -12.428 -4.036 1.00 0.00 N ATOM 731 CA LYS A 50 4.634 -11.724 -4.694 1.00 0.00 C ATOM 732 C LYS A 50 4.158 -10.394 -5.269 1.00 0.00 C ATOM 733 O LYS A 50 4.652 -9.332 -4.892 1.00 0.00 O ATOM 734 CB LYS A 50 5.229 -12.589 -5.806 1.00 0.00 C ATOM 735 CG LYS A 50 6.159 -11.830 -6.737 1.00 0.00 C ATOM 736 CD LYS A 50 7.520 -11.603 -6.102 1.00 0.00 C ATOM 737 CE LYS A 50 7.521 -10.371 -5.210 1.00 0.00 C ATOM 738 NZ LYS A 50 8.876 -9.762 -5.106 1.00 0.00 N ATOM 0 H LYS A 50 3.441 -13.405 -4.311 1.00 0.00 H new ATOM 0 HA LYS A 50 5.403 -11.523 -3.948 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.776 -13.418 -5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.418 -13.022 -6.391 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.278 -12.387 -7.667 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.712 -10.870 -6.996 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.799 -12.478 -5.515 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.272 -11.489 -6.883 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.822 -9.635 -5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.168 -10.643 -4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.860 -8.999 -4.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.562 -10.488 -4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.153 -9.372 -6.030 1.00 0.00 H new ATOM 752 N GLU A 51 3.194 -10.461 -6.183 1.00 0.00 N ATOM 753 CA GLU A 51 2.652 -9.261 -6.809 1.00 0.00 C ATOM 754 C GLU A 51 2.167 -8.269 -5.756 1.00 0.00 C ATOM 755 O GLU A 51 2.434 -7.071 -5.847 1.00 0.00 O ATOM 756 CB GLU A 51 1.501 -9.625 -7.750 1.00 0.00 C ATOM 757 CG GLU A 51 1.952 -10.333 -9.017 1.00 0.00 C ATOM 758 CD GLU A 51 0.985 -10.139 -10.169 1.00 0.00 C ATOM 759 OE1 GLU A 51 0.791 -8.981 -10.593 1.00 0.00 O ATOM 760 OE2 GLU A 51 0.422 -11.146 -10.646 1.00 0.00 O ATOM 0 H GLU A 51 2.773 -11.332 -6.506 1.00 0.00 H new ATOM 0 HA GLU A 51 3.449 -8.792 -7.385 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.796 -10.264 -7.218 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.964 -8.716 -8.023 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.935 -9.961 -9.306 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.061 -11.398 -8.814 1.00 0.00 H new ATOM 767 N TRP A 52 1.454 -8.777 -4.758 1.00 0.00 N ATOM 768 CA TRP A 52 0.931 -7.936 -3.687 1.00 0.00 C ATOM 769 C TRP A 52 2.030 -7.058 -3.099 1.00 0.00 C ATOM 770 O TRP A 52 1.827 -5.866 -2.866 1.00 0.00 O ATOM 771 CB TRP A 52 0.311 -8.801 -2.588 1.00 0.00 C ATOM 772 CG TRP A 52 -0.365 -8.003 -1.515 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.589 -7.400 -1.589 1.00 0.00 C ATOM 774 CD2 TRP A 52 0.145 -7.720 -0.207 1.00 0.00 C ATOM 775 NE1 TRP A 52 -1.869 -6.759 -0.407 1.00 0.00 N ATOM 776 CE2 TRP A 52 -0.822 -6.941 0.458 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.323 -8.050 0.467 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.644 -6.488 1.762 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.499 -7.599 1.761 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.519 -6.826 2.398 1.00 0.00 C ATOM 0 H TRP A 52 1.225 -9.767 -4.668 1.00 0.00 H new ATOM 0 HA TRP A 52 0.161 -7.290 -4.109 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.413 -9.481 -3.036 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.090 -9.416 -2.137 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.240 -7.424 -2.450 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.719 -6.232 -0.206 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.083 -8.647 -0.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.397 -5.891 2.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.407 -7.846 2.291 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.685 -6.490 3.411 1.00 0.00 H new ATOM 791 N PHE A 53 3.194 -7.653 -2.861 1.00 0.00 N ATOM 792 CA PHE A 53 4.325 -6.924 -2.300 1.00 0.00 C ATOM 793 C PHE A 53 4.891 -5.933 -3.313 1.00 0.00 C ATOM 794 O PHE A 53 5.259 -4.813 -2.963 1.00 0.00 O ATOM 795 CB PHE A 53 5.418 -7.898 -1.857 1.00 0.00 C ATOM 796 CG PHE A 53 5.279 -8.347 -0.430 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.852 -7.616 0.599 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.576 -9.499 -0.117 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.726 -8.026 1.913 1.00 0.00 C ATOM 800 CE2 PHE A 53 4.446 -9.913 1.195 1.00 0.00 C ATOM 801 CZ PHE A 53 5.022 -9.176 2.211 1.00 0.00 C ATOM 0 H PHE A 53 3.379 -8.639 -3.048 1.00 0.00 H new ATOM 0 HA PHE A 53 3.971 -6.367 -1.433 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.400 -8.772 -2.508 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.391 -7.424 -1.987 1.00 0.00 H new ATOM 0 HD1 PHE A 53 6.403 -6.716 0.371 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.124 -10.080 -0.907 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.178 -7.448 2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.894 -10.812 1.426 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.922 -9.498 3.237 1.00 0.00 H new