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 Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl -128:sc= -0.226 (180deg=-2) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.0865) 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 143:sc= -2.29 (180deg=-3.84!) USER MOD Single : A 27 ASN : amide:sc= -0.878 K(o=-0.88,f=-1.9!) USER MOD Single : A 28 MET CE :methyl 170:sc= -0.0055 (180deg=-0.0319) USER MOD Single : A 31 ASN : amide:sc= -2.12 K(o=-2.1,f=-0.096) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 162:sc= -0.0286 (180deg=-0.228) USER MOD Single : A 39 SER OG : rot 94:sc= 0.507 USER MOD Single : A 46 GLN : amide:sc= -2.35 K(o=-2.3,f=-4!) USER MOD Single : A 50 LYS NZ :NH3+ -132:sc=-0.00247 (180deg=-1.59!) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.595 -12.718 6.379 1.00 0.00 N ATOM 194 CA HIS A 16 -5.685 -12.994 5.273 1.00 0.00 C ATOM 195 C HIS A 16 -4.860 -11.758 4.928 1.00 0.00 C ATOM 196 O HIS A 16 -3.665 -11.856 4.650 1.00 0.00 O ATOM 197 CB HIS A 16 -6.468 -13.457 4.044 1.00 0.00 C ATOM 198 CG HIS A 16 -6.864 -14.901 4.095 1.00 0.00 C ATOM 199 ND1 HIS A 16 -7.997 -15.348 4.742 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.271 -16.001 3.575 1.00 0.00 C ATOM 201 CE1 HIS A 16 -8.083 -16.661 4.618 1.00 0.00 C ATOM 202 NE2 HIS A 16 -7.048 -17.081 3.913 1.00 0.00 N ATOM 0 HA HIS A 16 -5.006 -13.789 5.583 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.365 -12.846 3.944 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.864 -13.286 3.153 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.357 -16.025 3.001 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.866 -17.284 5.024 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.857 -18.051 3.661 1.00 0.00 H new ATOM 211 N MET A 17 -5.505 -10.596 4.947 1.00 0.00 N ATOM 212 CA MET A 17 -4.830 -9.342 4.637 1.00 0.00 C ATOM 213 C MET A 17 -3.952 -8.895 5.801 1.00 0.00 C ATOM 214 O MET A 17 -2.757 -8.653 5.632 1.00 0.00 O ATOM 215 CB MET A 17 -5.854 -8.254 4.309 1.00 0.00 C ATOM 216 CG MET A 17 -6.241 -8.207 2.840 1.00 0.00 C ATOM 217 SD MET A 17 -6.720 -9.821 2.195 1.00 0.00 S ATOM 218 CE MET A 17 -5.254 -10.263 1.267 1.00 0.00 C ATOM 0 H MET A 17 -6.495 -10.497 5.174 1.00 0.00 H new ATOM 0 HA MET A 17 -4.194 -9.506 3.767 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.750 -8.418 4.907 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.449 -7.285 4.601 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.067 -7.508 2.708 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.402 -7.823 2.260 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.537 -10.544 0.253 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.575 -9.411 1.232 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.756 -11.103 1.751 1.00 0.00 H new ATOM 228 N SER A 18 -4.552 -8.787 6.983 1.00 0.00 N ATOM 229 CA SER A 18 -3.825 -8.365 8.174 1.00 0.00 C ATOM 230 C SER A 18 -2.448 -9.020 8.230 1.00 0.00 C ATOM 231 O SER A 18 -1.423 -8.338 8.227 1.00 0.00 O ATOM 232 CB SER A 18 -4.620 -8.715 9.433 1.00 0.00 C ATOM 233 OG SER A 18 -5.690 -7.807 9.629 1.00 0.00 O ATOM 0 H SER A 18 -5.540 -8.986 7.141 1.00 0.00 H new ATOM 0 HA SER A 18 -3.693 -7.284 8.125 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.010 -9.729 9.350 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.960 -8.697 10.300 1.00 0.00 H new ATOM 0 HG SER A 18 -6.184 -8.053 10.439 1.00 0.00 H new ATOM 239 N VAL A 19 -2.432 -10.348 8.281 1.00 0.00 N ATOM 240 CA VAL A 19 -1.183 -11.097 8.337 1.00 0.00 C ATOM 241 C VAL A 19 -0.151 -10.516 7.377 1.00 0.00 C ATOM 242 O VAL A 19 0.965 -10.180 7.775 1.00 0.00 O ATOM 243 CB VAL A 19 -1.403 -12.583 8.000 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.288 -12.726 6.771 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.070 -13.285 7.791 1.00 0.00 C ATOM 0 H VAL A 19 -3.271 -10.928 8.285 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.811 -11.016 9.358 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.909 -13.057 8.841 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.433 -13.783 6.548 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.255 -12.260 6.962 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.812 -12.237 5.921 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.245 -14.334 7.554 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.466 -12.811 6.968 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.526 -13.213 8.701 1.00 0.00 H new ATOM 255 N LEU A 20 -0.531 -10.400 6.109 1.00 0.00 N ATOM 256 CA LEU A 20 0.361 -9.859 5.089 1.00 0.00 C ATOM 257 C LEU A 20 0.890 -8.488 5.500 1.00 0.00 C ATOM 258 O LEU A 20 2.047 -8.155 5.245 1.00 0.00 O ATOM 259 CB LEU A 20 -0.367 -9.757 3.748 1.00 0.00 C ATOM 260 CG LEU A 20 -0.916 -11.066 3.181 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.610 -10.822 1.850 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.201 -12.088 3.023 1.00 0.00 C ATOM 0 H LEU A 20 -1.451 -10.673 5.763 1.00 0.00 H new ATOM 0 HA LEU A 20 1.207 -10.538 4.984 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.195 -9.057 3.859 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.318 -9.327 3.017 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.650 -11.464 3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.994 -11.765 1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.436 -10.125 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.898 -10.401 1.140 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.208 -13.014 2.618 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.958 -11.697 2.343 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.654 -12.285 3.995 1.00 0.00 H new ATOM 274 N LYS A 21 0.034 -7.697 6.139 1.00 0.00 N ATOM 275 CA LYS A 21 0.415 -6.364 6.589 1.00 0.00 C ATOM 276 C LYS A 21 1.431 -6.441 7.723 1.00 0.00 C ATOM 277 O LYS A 21 2.211 -5.513 7.935 1.00 0.00 O ATOM 278 CB LYS A 21 -0.821 -5.587 7.049 1.00 0.00 C ATOM 279 CG LYS A 21 -1.479 -4.779 5.943 1.00 0.00 C ATOM 280 CD LYS A 21 -2.218 -5.675 4.963 1.00 0.00 C ATOM 281 CE LYS A 21 -3.236 -4.890 4.150 1.00 0.00 C ATOM 282 NZ LYS A 21 -2.592 -3.821 3.338 1.00 0.00 N ATOM 0 H LYS A 21 -0.928 -7.957 6.357 1.00 0.00 H new ATOM 0 HA LYS A 21 0.874 -5.842 5.750 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.549 -6.288 7.458 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.537 -4.915 7.858 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.175 -4.063 6.379 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.721 -4.203 5.411 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.503 -6.150 4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.723 -6.473 5.507 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.777 -5.570 3.492 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.970 -4.444 4.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.249 -3.505 2.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.350 -3.017 3.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.727 -4.193 2.898 1.00 0.00 H new ATOM 296 N ALA A 22 1.417 -7.555 8.449 1.00 0.00 N ATOM 297 CA ALA A 22 2.340 -7.755 9.559 1.00 0.00 C ATOM 298 C ALA A 22 3.751 -8.039 9.056 1.00 0.00 C ATOM 299 O ALA A 22 4.734 -7.590 9.647 1.00 0.00 O ATOM 300 CB ALA A 22 1.857 -8.890 10.450 1.00 0.00 C ATOM 0 H ALA A 22 0.776 -8.332 8.288 1.00 0.00 H new ATOM 0 HA ALA A 22 2.369 -6.836 10.144 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.556 -9.028 11.275 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.871 -8.647 10.847 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.797 -9.809 9.868 1.00 0.00 H new ATOM 306 N TYR A 23 3.844 -8.787 7.962 1.00 0.00 N ATOM 307 CA TYR A 23 5.136 -9.133 7.381 1.00 0.00 C ATOM 308 C TYR A 23 5.804 -7.907 6.768 1.00 0.00 C ATOM 309 O TYR A 23 7.014 -7.715 6.896 1.00 0.00 O ATOM 310 CB TYR A 23 4.966 -10.220 6.318 1.00 0.00 C ATOM 311 CG TYR A 23 4.637 -11.580 6.891 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.493 -12.201 7.793 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.472 -12.246 6.529 1.00 0.00 C ATOM 314 CE1 TYR A 23 5.197 -13.444 8.318 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.168 -13.488 7.050 1.00 0.00 C ATOM 316 CZ TYR A 23 4.034 -14.084 7.944 1.00 0.00 C ATOM 317 OH TYR A 23 3.735 -15.322 8.464 1.00 0.00 O ATOM 0 H TYR A 23 3.041 -9.165 7.460 1.00 0.00 H new ATOM 0 HA TYR A 23 5.775 -9.511 8.179 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.174 -9.923 5.630 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.884 -10.293 5.735 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.405 -11.703 8.088 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.793 -11.784 5.828 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.873 -13.912 9.018 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.257 -13.990 6.759 1.00 0.00 H new ATOM 0 HH TYR A 23 2.880 -15.632 8.099 1.00 0.00 H new ATOM 327 N TYR A 24 5.008 -7.078 6.101 1.00 0.00 N ATOM 328 CA TYR A 24 5.521 -5.871 5.466 1.00 0.00 C ATOM 329 C TYR A 24 6.034 -4.882 6.509 1.00 0.00 C ATOM 330 O TYR A 24 7.184 -4.446 6.453 1.00 0.00 O ATOM 331 CB TYR A 24 4.431 -5.213 4.617 1.00 0.00 C ATOM 332 CG TYR A 24 4.958 -4.174 3.654 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.668 -3.071 4.112 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.745 -4.294 2.286 1.00 0.00 C ATOM 335 CE1 TYR A 24 6.151 -2.118 3.236 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.225 -3.347 1.403 1.00 0.00 C ATOM 337 CZ TYR A 24 5.927 -2.261 1.882 1.00 0.00 C ATOM 338 OH TYR A 24 6.406 -1.315 1.005 1.00 0.00 O ATOM 0 H TYR A 24 4.005 -7.221 5.986 1.00 0.00 H new ATOM 0 HA TYR A 24 6.353 -6.156 4.821 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.905 -5.984 4.054 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.700 -4.746 5.277 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.845 -2.957 5.171 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.195 -5.142 1.907 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.701 -1.266 3.609 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.051 -3.456 0.343 1.00 0.00 H new ATOM 0 HH TYR A 24 6.163 -1.565 0.089 1.00 0.00 H new ATOM 348 N ALA A 25 5.173 -4.535 7.459 1.00 0.00 N ATOM 349 CA ALA A 25 5.539 -3.601 8.517 1.00 0.00 C ATOM 350 C ALA A 25 6.946 -3.881 9.034 1.00 0.00 C ATOM 351 O ALA A 25 7.738 -2.960 9.235 1.00 0.00 O ATOM 352 CB ALA A 25 4.532 -3.672 9.655 1.00 0.00 C ATOM 0 H ALA A 25 4.217 -4.886 7.518 1.00 0.00 H new ATOM 0 HA ALA A 25 5.528 -2.594 8.099 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.818 -2.970 10.438 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.541 -3.415 9.281 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.515 -4.683 10.063 1.00 0.00 H new ATOM 358 N MET A 26 7.249 -5.157 9.249 1.00 0.00 N ATOM 359 CA MET A 26 8.562 -5.557 9.743 1.00 0.00 C ATOM 360 C MET A 26 9.597 -5.524 8.624 1.00 0.00 C ATOM 361 O MET A 26 10.743 -5.130 8.837 1.00 0.00 O ATOM 362 CB MET A 26 8.495 -6.959 10.351 1.00 0.00 C ATOM 363 CG MET A 26 7.546 -7.065 11.533 1.00 0.00 C ATOM 364 SD MET A 26 7.408 -8.748 12.165 1.00 0.00 S ATOM 365 CE MET A 26 6.513 -9.538 10.830 1.00 0.00 C ATOM 0 H MET A 26 6.604 -5.931 9.089 1.00 0.00 H new ATOM 0 HA MET A 26 8.865 -4.848 10.514 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.184 -7.665 9.581 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.494 -7.256 10.670 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.892 -6.409 12.331 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.559 -6.711 11.234 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.881 -10.555 10.697 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.450 -9.566 11.071 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.662 -8.975 9.909 1.00 0.00 H new ATOM 375 N ASN A 27 9.186 -5.940 7.430 1.00 0.00 N ATOM 376 CA ASN A 27 10.079 -5.959 6.277 1.00 0.00 C ATOM 377 C ASN A 27 9.348 -5.508 5.016 1.00 0.00 C ATOM 378 O ASN A 27 8.522 -6.240 4.471 1.00 0.00 O ATOM 379 CB ASN A 27 10.654 -7.362 6.074 1.00 0.00 C ATOM 380 CG ASN A 27 11.920 -7.352 5.239 1.00 0.00 C ATOM 381 OD1 ASN A 27 12.490 -6.295 4.968 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.365 -8.533 4.827 1.00 0.00 N ATOM 0 H ASN A 27 8.240 -6.268 7.236 1.00 0.00 H new ATOM 0 HA ASN A 27 10.896 -5.264 6.470 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.866 -7.809 7.045 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.907 -7.991 5.590 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.212 -8.590 4.262 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.860 -9.383 5.076 1.00 0.00 H new ATOM 389 N MET A 28 9.659 -4.300 4.558 1.00 0.00 N ATOM 390 CA MET A 28 9.033 -3.753 3.360 1.00 0.00 C ATOM 391 C MET A 28 9.038 -4.777 2.229 1.00 0.00 C ATOM 392 O MET A 28 7.983 -5.172 1.734 1.00 0.00 O ATOM 393 CB MET A 28 9.758 -2.482 2.915 1.00 0.00 C ATOM 394 CG MET A 28 9.813 -1.407 3.989 1.00 0.00 C ATOM 395 SD MET A 28 11.316 -1.493 4.981 1.00 0.00 S ATOM 396 CE MET A 28 10.627 -1.602 6.631 1.00 0.00 C ATOM 0 H MET A 28 10.340 -3.682 4.998 1.00 0.00 H new ATOM 0 HA MET A 28 7.999 -3.507 3.600 1.00 0.00 H new ATOM 0 HB2 MET A 28 10.775 -2.739 2.617 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.259 -2.079 2.034 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.748 -0.426 3.519 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.945 -1.506 4.641 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.419 -1.839 7.341 1.00 0.00 H new ATOM 0 HE2 MET A 28 10.173 -0.648 6.899 1.00 0.00 H new ATOM 0 HE3 MET A 28 9.869 -2.385 6.658 1.00 0.00 H new ATOM 406 N GLU A 29 10.231 -5.201 1.825 1.00 0.00 N ATOM 407 CA GLU A 29 10.371 -6.177 0.751 1.00 0.00 C ATOM 408 C GLU A 29 11.097 -7.426 1.243 1.00 0.00 C ATOM 409 O GLU A 29 12.320 -7.448 1.386 1.00 0.00 O ATOM 410 CB GLU A 29 11.128 -5.566 -0.430 1.00 0.00 C ATOM 411 CG GLU A 29 10.270 -4.664 -1.301 1.00 0.00 C ATOM 412 CD GLU A 29 11.089 -3.654 -2.081 1.00 0.00 C ATOM 413 OE1 GLU A 29 11.708 -4.048 -3.092 1.00 0.00 O ATOM 414 OE2 GLU A 29 11.113 -2.472 -1.681 1.00 0.00 O ATOM 0 H GLU A 29 11.114 -4.884 2.225 1.00 0.00 H new ATOM 0 HA GLU A 29 9.372 -6.463 0.423 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.974 -4.993 -0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.536 -6.369 -1.044 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.697 -5.276 -1.997 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.551 -4.137 -0.674 1.00 0.00 H new ATOM 421 N PRO A 30 10.328 -8.492 1.508 1.00 0.00 N ATOM 422 CA PRO A 30 10.875 -9.764 1.988 1.00 0.00 C ATOM 423 C PRO A 30 11.680 -10.490 0.915 1.00 0.00 C ATOM 424 O PRO A 30 11.818 -10.003 -0.206 1.00 0.00 O ATOM 425 CB PRO A 30 9.628 -10.571 2.357 1.00 0.00 C ATOM 426 CG PRO A 30 8.543 -9.998 1.512 1.00 0.00 C ATOM 427 CD PRO A 30 8.863 -8.537 1.360 1.00 0.00 C ATOM 0 HA PRO A 30 11.568 -9.622 2.817 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.769 -11.633 2.154 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.395 -10.477 3.418 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.503 -10.492 0.541 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.569 -10.137 1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.545 -8.155 0.390 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.364 -7.935 2.119 1.00 0.00 H new ATOM 435 N ASN A 31 12.209 -11.657 1.267 1.00 0.00 N ATOM 436 CA ASN A 31 13.001 -12.450 0.333 1.00 0.00 C ATOM 437 C ASN A 31 12.308 -13.773 0.019 1.00 0.00 C ATOM 438 O ASN A 31 11.435 -14.220 0.763 1.00 0.00 O ATOM 439 CB ASN A 31 14.393 -12.716 0.910 1.00 0.00 C ATOM 440 CG ASN A 31 14.393 -12.751 2.426 1.00 0.00 C ATOM 441 OD1 ASN A 31 14.798 -11.790 3.080 1.00 0.00 O ATOM 442 ND2 ASN A 31 13.938 -13.862 2.993 1.00 0.00 N ATOM 0 H ASN A 31 12.104 -12.075 2.192 1.00 0.00 H new ATOM 0 HA ASN A 31 13.100 -11.883 -0.593 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.767 -13.666 0.527 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.080 -11.942 0.567 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.915 -13.943 4.010 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.612 -14.634 2.412 1.00 0.00 H new ATOM 449 N SER A 32 12.703 -14.393 -1.089 1.00 0.00 N ATOM 450 CA SER A 32 12.118 -15.662 -1.504 1.00 0.00 C ATOM 451 C SER A 32 11.747 -16.512 -0.292 1.00 0.00 C ATOM 452 O SER A 32 10.631 -17.021 -0.195 1.00 0.00 O ATOM 453 CB SER A 32 13.093 -16.429 -2.400 1.00 0.00 C ATOM 454 OG SER A 32 13.481 -15.647 -3.516 1.00 0.00 O ATOM 0 H SER A 32 13.425 -14.037 -1.715 1.00 0.00 H new ATOM 0 HA SER A 32 11.210 -15.448 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.975 -16.711 -1.825 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.627 -17.353 -2.743 1.00 0.00 H new ATOM 0 HG SER A 32 14.105 -16.158 -4.072 1.00 0.00 H new ATOM 460 N ASP A 33 12.692 -16.660 0.629 1.00 0.00 N ATOM 461 CA ASP A 33 12.467 -17.447 1.836 1.00 0.00 C ATOM 462 C ASP A 33 11.211 -16.977 2.564 1.00 0.00 C ATOM 463 O ASP A 33 10.287 -17.757 2.794 1.00 0.00 O ATOM 464 CB ASP A 33 13.677 -17.351 2.767 1.00 0.00 C ATOM 465 CG ASP A 33 14.697 -18.441 2.503 1.00 0.00 C ATOM 466 OD1 ASP A 33 14.300 -19.520 2.015 1.00 0.00 O ATOM 467 OD2 ASP A 33 15.893 -18.216 2.786 1.00 0.00 O ATOM 0 H ASP A 33 13.622 -16.245 0.563 1.00 0.00 H new ATOM 0 HA ASP A 33 12.327 -18.487 1.541 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.150 -16.377 2.644 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.341 -17.414 3.802 1.00 0.00 H new ATOM 472 N GLU A 34 11.186 -15.698 2.926 1.00 0.00 N ATOM 473 CA GLU A 34 10.045 -15.126 3.630 1.00 0.00 C ATOM 474 C GLU A 34 8.790 -15.178 2.763 1.00 0.00 C ATOM 475 O GLU A 34 7.764 -15.726 3.168 1.00 0.00 O ATOM 476 CB GLU A 34 10.339 -13.680 4.035 1.00 0.00 C ATOM 477 CG GLU A 34 11.371 -13.557 5.143 1.00 0.00 C ATOM 478 CD GLU A 34 10.818 -13.943 6.501 1.00 0.00 C ATOM 479 OE1 GLU A 34 10.552 -15.144 6.714 1.00 0.00 O ATOM 480 OE2 GLU A 34 10.652 -13.043 7.351 1.00 0.00 O ATOM 0 H GLU A 34 11.943 -15.039 2.743 1.00 0.00 H new ATOM 0 HA GLU A 34 9.871 -15.718 4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.689 -13.131 3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.412 -13.207 4.359 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.226 -14.191 4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.736 -12.531 5.182 1.00 0.00 H new ATOM 487 N LEU A 35 8.878 -14.602 1.569 1.00 0.00 N ATOM 488 CA LEU A 35 7.751 -14.581 0.644 1.00 0.00 C ATOM 489 C LEU A 35 6.971 -15.890 0.707 1.00 0.00 C ATOM 490 O LEU A 35 5.751 -15.891 0.877 1.00 0.00 O ATOM 491 CB LEU A 35 8.241 -14.334 -0.783 1.00 0.00 C ATOM 492 CG LEU A 35 8.390 -12.869 -1.198 1.00 0.00 C ATOM 493 CD1 LEU A 35 9.028 -12.766 -2.574 1.00 0.00 C ATOM 494 CD2 LEU A 35 7.039 -12.170 -1.181 1.00 0.00 C ATOM 0 H LEU A 35 9.719 -14.143 1.219 1.00 0.00 H new ATOM 0 HA LEU A 35 7.086 -13.769 0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.207 -14.825 -0.904 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.549 -14.817 -1.472 1.00 0.00 H new ATOM 0 HG LEU A 35 9.043 -12.373 -0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.126 -11.717 -2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 35 10.014 -13.229 -2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.402 -13.278 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 35 7.164 -11.129 -1.479 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.363 -12.668 -1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.620 -12.212 -0.175 1.00 0.00 H new ATOM 506 N LEU A 36 7.682 -17.003 0.569 1.00 0.00 N ATOM 507 CA LEU A 36 7.057 -18.321 0.612 1.00 0.00 C ATOM 508 C LEU A 36 6.232 -18.491 1.884 1.00 0.00 C ATOM 509 O LEU A 36 5.013 -18.657 1.829 1.00 0.00 O ATOM 510 CB LEU A 36 8.122 -19.415 0.532 1.00 0.00 C ATOM 511 CG LEU A 36 7.606 -20.855 0.512 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.492 -21.008 -0.511 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.741 -21.824 0.216 1.00 0.00 C ATOM 0 H LEU A 36 8.692 -17.020 0.426 1.00 0.00 H new ATOM 0 HA LEU A 36 6.390 -18.408 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.716 -19.251 -0.367 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.794 -19.303 1.383 1.00 0.00 H new ATOM 0 HG LEU A 36 7.202 -21.090 1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.137 -22.039 -0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.669 -20.341 -0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.870 -20.754 -1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.356 -22.844 0.206 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.175 -21.590 -0.756 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.507 -21.733 0.986 1.00 0.00 H new ATOM 525 N LYS A 37 6.903 -18.446 3.029 1.00 0.00 N ATOM 526 CA LYS A 37 6.233 -18.591 4.316 1.00 0.00 C ATOM 527 C LYS A 37 5.020 -17.671 4.404 1.00 0.00 C ATOM 528 O LYS A 37 3.952 -18.079 4.862 1.00 0.00 O ATOM 529 CB LYS A 37 7.205 -18.283 5.458 1.00 0.00 C ATOM 530 CG LYS A 37 7.872 -19.518 6.038 1.00 0.00 C ATOM 531 CD LYS A 37 7.114 -20.047 7.244 1.00 0.00 C ATOM 532 CE LYS A 37 6.078 -21.085 6.840 1.00 0.00 C ATOM 533 NZ LYS A 37 6.711 -22.361 6.408 1.00 0.00 N ATOM 0 H LYS A 37 7.912 -18.310 3.092 1.00 0.00 H new ATOM 0 HA LYS A 37 5.892 -19.622 4.406 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.974 -17.601 5.095 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.667 -17.764 6.252 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.930 -20.294 5.275 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.895 -19.278 6.327 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.816 -20.488 7.951 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.622 -19.221 7.757 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.410 -21.277 7.680 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.466 -20.691 6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.006 -23.125 6.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.074 -22.258 5.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.497 -22.593 7.049 1.00 0.00 H new ATOM 547 N ILE A 38 5.191 -16.430 3.963 1.00 0.00 N ATOM 548 CA ILE A 38 4.109 -15.454 3.990 1.00 0.00 C ATOM 549 C ILE A 38 2.854 -16.006 3.323 1.00 0.00 C ATOM 550 O ILE A 38 1.759 -15.934 3.881 1.00 0.00 O ATOM 551 CB ILE A 38 4.515 -14.143 3.291 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.742 -13.535 3.972 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.356 -13.158 3.298 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.541 -12.619 3.072 1.00 0.00 C ATOM 0 H ILE A 38 6.069 -16.076 3.583 1.00 0.00 H new ATOM 0 HA ILE A 38 3.898 -15.246 5.039 1.00 0.00 H new ATOM 0 HB ILE A 38 4.771 -14.365 2.255 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.420 -12.977 4.851 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.388 -14.339 4.324 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.659 -12.237 2.800 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.506 -13.592 2.772 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.072 -12.938 4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.396 -12.224 3.621 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.893 -13.178 2.205 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.910 -11.794 2.740 1.00 0.00 H new ATOM 566 N SER A 39 3.021 -16.557 2.125 1.00 0.00 N ATOM 567 CA SER A 39 1.902 -17.120 1.380 1.00 0.00 C ATOM 568 C SER A 39 1.496 -18.476 1.950 1.00 0.00 C ATOM 569 O SER A 39 0.370 -18.933 1.751 1.00 0.00 O ATOM 570 CB SER A 39 2.267 -17.265 -0.099 1.00 0.00 C ATOM 571 OG SER A 39 2.839 -18.535 -0.361 1.00 0.00 O ATOM 0 H SER A 39 3.921 -16.625 1.650 1.00 0.00 H new ATOM 0 HA SER A 39 1.057 -16.438 1.473 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.376 -17.131 -0.712 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.969 -16.481 -0.382 1.00 0.00 H new ATOM 0 HG SER A 39 2.138 -19.156 -0.650 1.00 0.00 H new ATOM 577 N ILE A 40 2.421 -19.113 2.659 1.00 0.00 N ATOM 578 CA ILE A 40 2.161 -20.415 3.260 1.00 0.00 C ATOM 579 C ILE A 40 1.248 -20.288 4.475 1.00 0.00 C ATOM 580 O ILE A 40 0.190 -20.914 4.538 1.00 0.00 O ATOM 581 CB ILE A 40 3.467 -21.111 3.684 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.209 -21.643 2.456 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.173 -22.239 4.662 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.548 -22.267 2.782 1.00 0.00 C ATOM 0 H ILE A 40 3.358 -18.748 2.832 1.00 0.00 H new ATOM 0 HA ILE A 40 1.667 -21.020 2.499 1.00 0.00 H new ATOM 0 HB ILE A 40 4.105 -20.381 4.183 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.584 -22.384 1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.360 -20.826 1.751 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.106 -22.721 4.952 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.683 -21.834 5.547 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.519 -22.971 4.188 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.017 -22.622 1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.191 -21.524 3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.402 -23.106 3.463 1.00 0.00 H new ATOM 596 N ALA A 41 1.664 -19.471 5.437 1.00 0.00 N ATOM 597 CA ALA A 41 0.882 -19.258 6.649 1.00 0.00 C ATOM 598 C ALA A 41 -0.585 -19.008 6.319 1.00 0.00 C ATOM 599 O ALA A 41 -1.479 -19.547 6.971 1.00 0.00 O ATOM 600 CB ALA A 41 1.452 -18.095 7.447 1.00 0.00 C ATOM 0 H ALA A 41 2.538 -18.946 5.401 1.00 0.00 H new ATOM 0 HA ALA A 41 0.941 -20.163 7.254 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.858 -17.947 8.349 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.483 -18.314 7.723 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.423 -17.189 6.841 1.00 0.00 H new ATOM 606 N VAL A 42 -0.826 -18.186 5.302 1.00 0.00 N ATOM 607 CA VAL A 42 -2.186 -17.864 4.885 1.00 0.00 C ATOM 608 C VAL A 42 -2.747 -18.941 3.964 1.00 0.00 C ATOM 609 O VAL A 42 -3.951 -19.193 3.948 1.00 0.00 O ATOM 610 CB VAL A 42 -2.245 -16.504 4.164 1.00 0.00 C ATOM 611 CG1 VAL A 42 -2.038 -15.366 5.152 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.211 -16.448 3.049 1.00 0.00 C ATOM 0 H VAL A 42 -0.097 -17.731 4.752 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.791 -17.813 5.790 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.233 -16.391 3.719 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.083 -14.413 4.624 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.819 -15.397 5.912 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.063 -15.471 5.629 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.266 -15.481 2.550 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.215 -16.583 3.470 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.411 -17.240 2.328 1.00 0.00 H new ATOM 622 N GLY A 43 -1.865 -19.574 3.196 1.00 0.00 N ATOM 623 CA GLY A 43 -2.292 -20.617 2.281 1.00 0.00 C ATOM 624 C GLY A 43 -2.356 -20.138 0.845 1.00 0.00 C ATOM 625 O GLY A 43 -2.638 -20.918 -0.066 1.00 0.00 O ATOM 0 H GLY A 43 -0.863 -19.383 3.191 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.604 -21.460 2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.274 -20.982 2.583 1.00 0.00 H new ATOM 629 N LEU A 44 -2.096 -18.852 0.640 1.00 0.00 N ATOM 630 CA LEU A 44 -2.127 -18.268 -0.697 1.00 0.00 C ATOM 631 C LEU A 44 -0.883 -18.657 -1.490 1.00 0.00 C ATOM 632 O LEU A 44 0.165 -18.979 -0.929 1.00 0.00 O ATOM 633 CB LEU A 44 -2.233 -16.745 -0.608 1.00 0.00 C ATOM 634 CG LEU A 44 -3.617 -16.188 -0.274 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.509 -14.756 0.228 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.530 -16.261 -1.489 1.00 0.00 C ATOM 0 H LEU A 44 -1.861 -18.193 1.382 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.003 -18.657 -1.216 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.530 -16.395 0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.913 -16.322 -1.560 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.051 -16.798 0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.504 -14.376 0.461 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.892 -14.731 1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.054 -14.134 -0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.510 -15.860 -1.232 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.101 -15.676 -2.302 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.634 -17.299 -1.804 1.00 0.00 H new ATOM 648 N PRO A 45 -0.998 -18.625 -2.826 1.00 0.00 N ATOM 649 CA PRO A 45 0.108 -18.968 -3.724 1.00 0.00 C ATOM 650 C PRO A 45 1.222 -17.927 -3.697 1.00 0.00 C ATOM 651 O PRO A 45 1.011 -16.772 -4.067 1.00 0.00 O ATOM 652 CB PRO A 45 -0.554 -19.008 -5.104 1.00 0.00 C ATOM 653 CG PRO A 45 -1.738 -18.112 -4.981 1.00 0.00 C ATOM 654 CD PRO A 45 -2.217 -18.251 -3.562 1.00 0.00 C ATOM 0 HA PRO A 45 0.588 -19.904 -3.439 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.127 -18.660 -5.880 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.851 -20.022 -5.372 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.470 -17.079 -5.203 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.519 -18.398 -5.686 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.642 -17.320 -3.188 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.991 -19.013 -3.472 1.00 0.00 H new ATOM 662 N GLN A 46 2.405 -18.343 -3.258 1.00 0.00 N ATOM 663 CA GLN A 46 3.551 -17.445 -3.184 1.00 0.00 C ATOM 664 C GLN A 46 3.573 -16.490 -4.373 1.00 0.00 C ATOM 665 O GLN A 46 3.916 -15.317 -4.233 1.00 0.00 O ATOM 666 CB GLN A 46 4.853 -18.247 -3.134 1.00 0.00 C ATOM 667 CG GLN A 46 6.053 -17.431 -2.682 1.00 0.00 C ATOM 668 CD GLN A 46 7.344 -18.225 -2.714 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.361 -19.388 -3.119 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.435 -17.600 -2.286 1.00 0.00 N ATOM 0 H GLN A 46 2.595 -19.296 -2.948 1.00 0.00 H new ATOM 0 HA GLN A 46 3.460 -16.857 -2.271 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.724 -19.092 -2.458 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.055 -18.658 -4.123 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.154 -16.555 -3.322 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.880 -17.067 -1.669 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.375 -16.636 -1.959 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.333 -18.084 -2.284 1.00 0.00 H new ATOM 679 N GLU A 47 3.205 -17.003 -5.544 1.00 0.00 N ATOM 680 CA GLU A 47 3.184 -16.195 -6.758 1.00 0.00 C ATOM 681 C GLU A 47 2.344 -14.937 -6.560 1.00 0.00 C ATOM 682 O GLU A 47 2.758 -13.837 -6.927 1.00 0.00 O ATOM 683 CB GLU A 47 2.633 -17.010 -7.929 1.00 0.00 C ATOM 684 CG GLU A 47 3.529 -18.167 -8.340 1.00 0.00 C ATOM 685 CD GLU A 47 4.992 -17.776 -8.411 1.00 0.00 C ATOM 686 OE1 GLU A 47 5.639 -17.706 -7.345 1.00 0.00 O ATOM 687 OE2 GLU A 47 5.490 -17.540 -9.531 1.00 0.00 O ATOM 0 H GLU A 47 2.918 -17.973 -5.677 1.00 0.00 H new ATOM 0 HA GLU A 47 4.208 -15.895 -6.982 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.651 -17.400 -7.660 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.490 -16.350 -8.785 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.409 -18.984 -7.629 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.209 -18.541 -9.313 1.00 0.00 H new ATOM 694 N PHE A 48 1.162 -15.107 -5.977 1.00 0.00 N ATOM 695 CA PHE A 48 0.262 -13.987 -5.732 1.00 0.00 C ATOM 696 C PHE A 48 0.874 -13.006 -4.736 1.00 0.00 C ATOM 697 O PHE A 48 1.028 -11.820 -5.029 1.00 0.00 O ATOM 698 CB PHE A 48 -1.084 -14.491 -5.207 1.00 0.00 C ATOM 699 CG PHE A 48 -2.054 -13.390 -4.888 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.770 -12.766 -5.898 1.00 0.00 C ATOM 701 CD2 PHE A 48 -2.251 -12.979 -3.580 1.00 0.00 C ATOM 702 CE1 PHE A 48 -3.662 -11.751 -5.608 1.00 0.00 C ATOM 703 CE2 PHE A 48 -3.143 -11.965 -3.284 1.00 0.00 C ATOM 704 CZ PHE A 48 -3.850 -11.352 -4.299 1.00 0.00 C ATOM 0 H PHE A 48 0.805 -16.010 -5.665 1.00 0.00 H new ATOM 0 HA PHE A 48 0.103 -13.468 -6.677 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.530 -15.153 -5.950 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.915 -15.086 -4.310 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.629 -13.077 -6.923 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.701 -13.456 -2.782 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.211 -11.270 -6.404 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.287 -11.653 -2.260 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.549 -10.561 -4.070 1.00 0.00 H new ATOM 714 N VAL A 49 1.220 -13.510 -3.555 1.00 0.00 N ATOM 715 CA VAL A 49 1.816 -12.680 -2.515 1.00 0.00 C ATOM 716 C VAL A 49 2.895 -11.768 -3.089 1.00 0.00 C ATOM 717 O VAL A 49 2.913 -10.566 -2.825 1.00 0.00 O ATOM 718 CB VAL A 49 2.429 -13.539 -1.393 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.405 -12.719 -0.565 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.335 -14.128 -0.515 1.00 0.00 C ATOM 0 H VAL A 49 1.098 -14.489 -3.295 1.00 0.00 H new ATOM 0 HA VAL A 49 1.014 -12.071 -2.099 1.00 0.00 H new ATOM 0 HB VAL A 49 2.979 -14.362 -1.849 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.828 -13.343 0.223 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.206 -12.351 -1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.882 -11.874 -0.117 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.786 -14.732 0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.755 -13.322 -0.066 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.679 -14.753 -1.121 1.00 0.00 H new ATOM 730 N LYS A 50 3.793 -12.348 -3.878 1.00 0.00 N ATOM 731 CA LYS A 50 4.876 -11.590 -4.492 1.00 0.00 C ATOM 732 C LYS A 50 4.357 -10.282 -5.082 1.00 0.00 C ATOM 733 O LYS A 50 4.800 -9.200 -4.700 1.00 0.00 O ATOM 734 CB LYS A 50 5.553 -12.421 -5.585 1.00 0.00 C ATOM 735 CG LYS A 50 6.445 -11.606 -6.504 1.00 0.00 C ATOM 736 CD LYS A 50 7.764 -11.257 -5.837 1.00 0.00 C ATOM 737 CE LYS A 50 7.684 -9.928 -5.102 1.00 0.00 C ATOM 738 NZ LYS A 50 8.982 -9.564 -4.469 1.00 0.00 N ATOM 0 H LYS A 50 3.792 -13.342 -4.107 1.00 0.00 H new ATOM 0 HA LYS A 50 5.606 -11.356 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.148 -13.206 -5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.786 -12.915 -6.181 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.636 -12.168 -7.418 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.930 -10.690 -6.794 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.038 -12.045 -5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.552 -11.211 -6.589 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.388 -9.145 -5.800 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.910 -9.982 -4.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.819 -9.274 -3.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.619 -10.386 -4.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.416 -8.778 -4.994 1.00 0.00 H new ATOM 752 N GLU A 51 3.415 -10.391 -6.014 1.00 0.00 N ATOM 753 CA GLU A 51 2.836 -9.216 -6.655 1.00 0.00 C ATOM 754 C GLU A 51 2.256 -8.259 -5.616 1.00 0.00 C ATOM 755 O GLU A 51 2.539 -7.062 -5.634 1.00 0.00 O ATOM 756 CB GLU A 51 1.746 -9.632 -7.645 1.00 0.00 C ATOM 757 CG GLU A 51 2.268 -10.445 -8.817 1.00 0.00 C ATOM 758 CD GLU A 51 1.270 -10.533 -9.956 1.00 0.00 C ATOM 759 OE1 GLU A 51 1.262 -9.622 -10.810 1.00 0.00 O ATOM 760 OE2 GLU A 51 0.498 -11.514 -9.993 1.00 0.00 O ATOM 0 H GLU A 51 3.037 -11.280 -6.342 1.00 0.00 H new ATOM 0 HA GLU A 51 3.630 -8.701 -7.195 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.991 -10.214 -7.117 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.252 -8.738 -8.025 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.192 -9.997 -9.182 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.514 -11.451 -8.476 1.00 0.00 H new ATOM 767 N TRP A 52 1.444 -8.797 -4.714 1.00 0.00 N ATOM 768 CA TRP A 52 0.824 -7.992 -3.667 1.00 0.00 C ATOM 769 C TRP A 52 1.844 -7.062 -3.020 1.00 0.00 C ATOM 770 O TRP A 52 1.532 -5.918 -2.687 1.00 0.00 O ATOM 771 CB TRP A 52 0.194 -8.896 -2.606 1.00 0.00 C ATOM 772 CG TRP A 52 -0.525 -8.138 -1.532 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.780 -7.605 -1.604 1.00 0.00 C ATOM 774 CD2 TRP A 52 -0.030 -7.826 -0.225 1.00 0.00 C ATOM 775 NE1 TRP A 52 -2.096 -6.981 -0.421 1.00 0.00 N ATOM 776 CE2 TRP A 52 -1.039 -7.104 0.442 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.166 -8.090 0.448 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.885 -6.642 1.746 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.318 -7.630 1.742 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.297 -6.914 2.381 1.00 0.00 C ATOM 0 H TRP A 52 1.199 -9.787 -4.686 1.00 0.00 H new ATOM 0 HA TRP A 52 0.044 -7.383 -4.125 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.505 -9.579 -3.089 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.973 -9.507 -2.150 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.429 -7.665 -2.465 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.975 -6.504 -0.218 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.958 -8.644 -0.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.670 -6.089 2.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.240 -7.826 2.270 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.445 -6.570 3.394 1.00 0.00 H new ATOM 791 N PHE A 53 3.064 -7.559 -2.843 1.00 0.00 N ATOM 792 CA PHE A 53 4.129 -6.771 -2.235 1.00 0.00 C ATOM 793 C PHE A 53 4.641 -5.709 -3.203 1.00 0.00 C ATOM 794 O PHE A 53 4.888 -4.568 -2.814 1.00 0.00 O ATOM 795 CB PHE A 53 5.281 -7.681 -1.802 1.00 0.00 C ATOM 796 CG PHE A 53 5.141 -8.201 -0.400 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.546 -7.434 0.681 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.604 -9.456 -0.163 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.417 -7.909 1.973 1.00 0.00 C ATOM 800 CE2 PHE A 53 4.473 -9.936 1.127 1.00 0.00 C ATOM 801 CZ PHE A 53 4.881 -9.162 2.196 1.00 0.00 C ATOM 0 H PHE A 53 3.339 -8.504 -3.112 1.00 0.00 H new ATOM 0 HA PHE A 53 3.721 -6.270 -1.357 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.345 -8.525 -2.489 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.218 -7.131 -1.885 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.967 -6.454 0.512 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.284 -10.066 -0.995 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.735 -7.301 2.807 1.00 0.00 H new ATOM 0 HE2 PHE A 53 4.052 -10.916 1.299 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.781 -9.536 3.204 1.00 0.00 H new