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 -178:sc= -0.0667 (180deg=-0.0772) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -146:sc= -0.349 (180deg=-1.28!) 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 -122:sc= -0.713 (180deg=-0.946) USER MOD Single : A 27 ASN : amide:sc= -1.21 K(o=-1.2,f=-5.1!) USER MOD Single : A 28 MET CE :methyl -141:sc=-0.00267 (180deg=-0.196) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.35 F(o=-2,f=-0.35) 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 101:sc= -4.6! USER MOD Single : A 46 GLN : amide:sc= -1.81! X(o=-1.8!,f=-1.4) USER MOD Single : A 50 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00883) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.573 -13.064 6.553 1.00 0.00 N ATOM 194 CA HIS A 16 -5.713 -13.234 5.388 1.00 0.00 C ATOM 195 C HIS A 16 -4.890 -11.975 5.132 1.00 0.00 C ATOM 196 O HIS A 16 -3.700 -12.052 4.827 1.00 0.00 O ATOM 197 CB HIS A 16 -6.551 -13.570 4.154 1.00 0.00 C ATOM 198 CG HIS A 16 -7.026 -14.990 4.120 1.00 0.00 C ATOM 199 ND1 HIS A 16 -8.110 -15.438 4.845 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.559 -16.063 3.441 1.00 0.00 C ATOM 201 CE1 HIS A 16 -8.288 -16.727 4.615 1.00 0.00 C ATOM 202 NE2 HIS A 16 -7.360 -17.130 3.766 1.00 0.00 N ATOM 0 HA HIS A 16 -5.029 -14.059 5.589 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.415 -12.906 4.120 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.961 -13.372 3.259 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.714 -16.078 2.769 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.061 -17.345 5.047 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.255 -18.080 3.409 1.00 0.00 H new ATOM 211 N MET A 17 -5.532 -10.819 5.257 1.00 0.00 N ATOM 212 CA MET A 17 -4.858 -9.544 5.040 1.00 0.00 C ATOM 213 C MET A 17 -4.023 -9.156 6.256 1.00 0.00 C ATOM 214 O MET A 17 -2.812 -8.963 6.152 1.00 0.00 O ATOM 215 CB MET A 17 -5.882 -8.447 4.738 1.00 0.00 C ATOM 216 CG MET A 17 -6.201 -8.304 3.259 1.00 0.00 C ATOM 217 SD MET A 17 -4.734 -7.994 2.258 1.00 0.00 S ATOM 218 CE MET A 17 -4.781 -9.396 1.145 1.00 0.00 C ATOM 0 H MET A 17 -6.518 -10.738 5.507 1.00 0.00 H new ATOM 0 HA MET A 17 -4.191 -9.655 4.185 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.803 -8.661 5.281 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.505 -7.496 5.114 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.690 -9.212 2.908 1.00 0.00 H new ATOM 0 HG3 MET A 17 -6.909 -7.487 3.122 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.915 -9.365 0.484 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.764 -10.320 1.723 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.693 -9.357 0.549 1.00 0.00 H new ATOM 228 N SER A 18 -4.678 -9.042 7.406 1.00 0.00 N ATOM 229 CA SER A 18 -3.996 -8.673 8.641 1.00 0.00 C ATOM 230 C SER A 18 -2.588 -9.258 8.680 1.00 0.00 C ATOM 231 O SER A 18 -1.604 -8.532 8.823 1.00 0.00 O ATOM 232 CB SER A 18 -4.794 -9.156 9.854 1.00 0.00 C ATOM 233 OG SER A 18 -6.048 -8.500 9.933 1.00 0.00 O ATOM 0 H SER A 18 -5.680 -9.200 7.509 1.00 0.00 H new ATOM 0 HA SER A 18 -3.921 -7.586 8.674 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.947 -10.233 9.787 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.225 -8.971 10.765 1.00 0.00 H new ATOM 0 HG SER A 18 -6.540 -8.827 10.715 1.00 0.00 H new ATOM 239 N VAL A 19 -2.498 -10.578 8.550 1.00 0.00 N ATOM 240 CA VAL A 19 -1.211 -11.263 8.569 1.00 0.00 C ATOM 241 C VAL A 19 -0.239 -10.633 7.577 1.00 0.00 C ATOM 242 O VAL A 19 0.846 -10.188 7.953 1.00 0.00 O ATOM 243 CB VAL A 19 -1.366 -12.759 8.239 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.239 -12.947 7.007 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.003 -13.405 8.040 1.00 0.00 C ATOM 0 H VAL A 19 -3.302 -11.195 8.430 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.813 -11.161 9.579 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.856 -13.249 9.080 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.337 -14.011 6.789 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.226 -12.522 7.192 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.781 -12.443 6.156 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.132 -14.462 7.808 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.516 -12.913 7.217 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.585 -13.303 8.952 1.00 0.00 H new ATOM 255 N LEU A 20 -0.636 -10.598 6.310 1.00 0.00 N ATOM 256 CA LEU A 20 0.200 -10.021 5.263 1.00 0.00 C ATOM 257 C LEU A 20 0.618 -8.599 5.621 1.00 0.00 C ATOM 258 O LEU A 20 1.716 -8.158 5.280 1.00 0.00 O ATOM 259 CB LEU A 20 -0.546 -10.025 3.928 1.00 0.00 C ATOM 260 CG LEU A 20 -0.930 -11.399 3.377 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.580 -11.263 2.009 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.291 -12.303 3.302 1.00 0.00 C ATOM 0 H LEU A 20 -1.531 -10.962 5.983 1.00 0.00 H new ATOM 0 HA LEU A 20 1.099 -10.631 5.172 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.455 -9.434 4.041 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.073 -9.519 3.187 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.652 -11.853 4.056 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.846 -12.251 1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.479 -10.652 2.092 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.881 -10.789 1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.001 -13.276 2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.036 -11.854 2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.714 -12.427 4.299 1.00 0.00 H new ATOM 274 N LYS A 21 -0.264 -7.885 6.312 1.00 0.00 N ATOM 275 CA LYS A 21 0.014 -6.513 6.721 1.00 0.00 C ATOM 276 C LYS A 21 1.010 -6.480 7.875 1.00 0.00 C ATOM 277 O LYS A 21 1.631 -5.452 8.142 1.00 0.00 O ATOM 278 CB LYS A 21 -1.282 -5.809 7.131 1.00 0.00 C ATOM 279 CG LYS A 21 -1.988 -5.114 5.979 1.00 0.00 C ATOM 280 CD LYS A 21 -2.873 -6.077 5.205 1.00 0.00 C ATOM 281 CE LYS A 21 -3.939 -5.338 4.411 1.00 0.00 C ATOM 282 NZ LYS A 21 -4.692 -4.373 5.258 1.00 0.00 N ATOM 0 H LYS A 21 -1.178 -8.234 6.601 1.00 0.00 H new ATOM 0 HA LYS A 21 0.452 -5.989 5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.959 -6.540 7.573 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.058 -5.075 7.905 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.592 -4.292 6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.248 -4.678 5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.260 -6.672 4.528 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.349 -6.772 5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.471 -4.806 3.583 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.633 -6.058 3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.680 -4.326 4.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.666 -4.687 6.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.257 -3.431 5.182 1.00 0.00 H new ATOM 296 N ALA A 22 1.158 -7.612 8.556 1.00 0.00 N ATOM 297 CA ALA A 22 2.081 -7.713 9.679 1.00 0.00 C ATOM 298 C ALA A 22 3.504 -7.979 9.198 1.00 0.00 C ATOM 299 O ALA A 22 4.470 -7.492 9.786 1.00 0.00 O ATOM 300 CB ALA A 22 1.632 -8.808 10.635 1.00 0.00 C ATOM 0 H ALA A 22 0.650 -8.472 8.349 1.00 0.00 H new ATOM 0 HA ALA A 22 2.076 -6.760 10.208 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.331 -8.872 11.469 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.636 -8.575 11.013 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.606 -9.762 10.109 1.00 0.00 H new ATOM 306 N TYR A 23 3.625 -8.754 8.126 1.00 0.00 N ATOM 307 CA TYR A 23 4.931 -9.088 7.568 1.00 0.00 C ATOM 308 C TYR A 23 5.534 -7.890 6.841 1.00 0.00 C ATOM 309 O TYR A 23 6.751 -7.703 6.832 1.00 0.00 O ATOM 310 CB TYR A 23 4.811 -10.274 6.610 1.00 0.00 C ATOM 311 CG TYR A 23 4.521 -11.586 7.303 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.230 -11.967 8.436 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.539 -12.444 6.826 1.00 0.00 C ATOM 314 CE1 TYR A 23 4.969 -13.165 9.073 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.270 -13.643 7.457 1.00 0.00 C ATOM 316 CZ TYR A 23 3.987 -13.999 8.579 1.00 0.00 C ATOM 317 OH TYR A 23 3.723 -15.193 9.210 1.00 0.00 O ATOM 0 H TYR A 23 2.835 -9.163 7.626 1.00 0.00 H new ATOM 0 HA TYR A 23 5.592 -9.361 8.391 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.018 -10.070 5.890 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.738 -10.369 6.045 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.998 -11.315 8.825 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.976 -12.169 5.946 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.530 -13.447 9.952 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.502 -14.298 7.073 1.00 0.00 H new ATOM 0 HH TYR A 23 3.003 -15.661 8.737 1.00 0.00 H new ATOM 327 N TYR A 24 4.674 -7.082 6.231 1.00 0.00 N ATOM 328 CA TYR A 24 5.120 -5.903 5.498 1.00 0.00 C ATOM 329 C TYR A 24 5.523 -4.786 6.457 1.00 0.00 C ATOM 330 O TYR A 24 6.566 -4.156 6.289 1.00 0.00 O ATOM 331 CB TYR A 24 4.016 -5.412 4.560 1.00 0.00 C ATOM 332 CG TYR A 24 4.515 -4.492 3.468 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.008 -3.228 3.769 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.491 -4.886 2.136 1.00 0.00 C ATOM 335 CE1 TYR A 24 5.464 -2.384 2.775 1.00 0.00 C ATOM 336 CE2 TYR A 24 4.946 -4.049 1.136 1.00 0.00 C ATOM 337 CZ TYR A 24 5.432 -2.800 1.460 1.00 0.00 C ATOM 338 OH TYR A 24 5.884 -1.963 0.466 1.00 0.00 O ATOM 0 H TYR A 24 3.664 -7.222 6.230 1.00 0.00 H new ATOM 0 HA TYR A 24 5.992 -6.182 4.907 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.529 -6.274 4.103 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.259 -4.890 5.145 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.035 -2.900 4.798 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.110 -5.863 1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.843 -1.404 3.026 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.921 -4.371 0.105 1.00 0.00 H new ATOM 0 HH TYR A 24 5.794 -2.408 -0.402 1.00 0.00 H new ATOM 348 N ALA A 25 4.687 -4.548 7.462 1.00 0.00 N ATOM 349 CA ALA A 25 4.956 -3.510 8.450 1.00 0.00 C ATOM 350 C ALA A 25 6.397 -3.581 8.942 1.00 0.00 C ATOM 351 O ALA A 25 7.007 -2.559 9.256 1.00 0.00 O ATOM 352 CB ALA A 25 3.990 -3.632 9.619 1.00 0.00 C ATOM 0 H ALA A 25 3.818 -5.060 7.614 1.00 0.00 H new ATOM 0 HA ALA A 25 4.811 -2.541 7.972 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.202 -2.851 10.349 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.967 -3.524 9.259 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.108 -4.609 10.088 1.00 0.00 H new ATOM 358 N MET A 26 6.936 -4.794 9.008 1.00 0.00 N ATOM 359 CA MET A 26 8.307 -4.998 9.462 1.00 0.00 C ATOM 360 C MET A 26 9.293 -4.819 8.312 1.00 0.00 C ATOM 361 O MET A 26 10.327 -4.170 8.464 1.00 0.00 O ATOM 362 CB MET A 26 8.464 -6.392 10.072 1.00 0.00 C ATOM 363 CG MET A 26 7.668 -6.589 11.352 1.00 0.00 C ATOM 364 SD MET A 26 7.881 -8.235 12.056 1.00 0.00 S ATOM 365 CE MET A 26 7.067 -9.241 10.818 1.00 0.00 C ATOM 0 H MET A 26 6.444 -5.651 8.753 1.00 0.00 H new ATOM 0 HA MET A 26 8.525 -4.250 10.224 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.150 -7.137 9.341 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.519 -6.572 10.279 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.975 -5.842 12.084 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.611 -6.420 11.148 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.260 -9.808 11.283 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.657 -8.598 10.039 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.788 -9.930 10.378 1.00 0.00 H new ATOM 375 N ASN A 27 8.966 -5.400 7.163 1.00 0.00 N ATOM 376 CA ASN A 27 9.824 -5.306 5.987 1.00 0.00 C ATOM 377 C ASN A 27 9.036 -4.813 4.777 1.00 0.00 C ATOM 378 O ASN A 27 7.948 -5.309 4.488 1.00 0.00 O ATOM 379 CB ASN A 27 10.455 -6.665 5.679 1.00 0.00 C ATOM 380 CG ASN A 27 11.463 -6.592 4.549 1.00 0.00 C ATOM 381 OD1 ASN A 27 11.768 -5.512 4.043 1.00 0.00 O ATOM 382 ND2 ASN A 27 11.986 -7.745 4.147 1.00 0.00 N ATOM 0 H ASN A 27 8.113 -5.941 7.021 1.00 0.00 H new ATOM 0 HA ASN A 27 10.614 -4.587 6.202 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.945 -7.046 6.575 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.671 -7.376 5.417 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.670 -7.759 3.390 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.704 -8.617 4.595 1.00 0.00 H new ATOM 389 N MET A 28 9.594 -3.833 4.074 1.00 0.00 N ATOM 390 CA MET A 28 8.945 -3.274 2.893 1.00 0.00 C ATOM 391 C MET A 28 8.805 -4.328 1.800 1.00 0.00 C ATOM 392 O MET A 28 7.695 -4.657 1.382 1.00 0.00 O ATOM 393 CB MET A 28 9.739 -2.078 2.366 1.00 0.00 C ATOM 394 CG MET A 28 10.110 -1.072 3.444 1.00 0.00 C ATOM 395 SD MET A 28 8.864 0.214 3.653 1.00 0.00 S ATOM 396 CE MET A 28 7.893 -0.469 4.994 1.00 0.00 C ATOM 0 H MET A 28 10.494 -3.409 4.301 1.00 0.00 H new ATOM 0 HA MET A 28 7.948 -2.940 3.181 1.00 0.00 H new ATOM 0 HB2 MET A 28 10.650 -2.439 1.889 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.154 -1.574 1.597 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.249 -1.594 4.390 1.00 0.00 H new ATOM 0 HG3 MET A 28 11.064 -0.610 3.191 1.00 0.00 H new ATOM 0 HE1 MET A 28 6.836 -0.268 4.817 1.00 0.00 H new ATOM 0 HE2 MET A 28 8.054 -1.546 5.048 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.197 -0.009 5.934 1.00 0.00 H new ATOM 406 N GLU A 29 9.937 -4.852 1.340 1.00 0.00 N ATOM 407 CA GLU A 29 9.939 -5.868 0.294 1.00 0.00 C ATOM 408 C GLU A 29 10.730 -7.098 0.731 1.00 0.00 C ATOM 409 O GLU A 29 11.961 -7.107 0.731 1.00 0.00 O ATOM 410 CB GLU A 29 10.530 -5.300 -0.998 1.00 0.00 C ATOM 411 CG GLU A 29 12.043 -5.168 -0.969 1.00 0.00 C ATOM 412 CD GLU A 29 12.546 -4.023 -1.826 1.00 0.00 C ATOM 413 OE1 GLU A 29 12.549 -4.167 -3.067 1.00 0.00 O ATOM 414 OE2 GLU A 29 12.936 -2.983 -1.256 1.00 0.00 O ATOM 0 H GLU A 29 10.864 -4.590 1.675 1.00 0.00 H new ATOM 0 HA GLU A 29 8.907 -6.168 0.112 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.246 -5.943 -1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.092 -4.320 -1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.371 -5.018 0.060 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.492 -6.099 -1.314 1.00 0.00 H new ATOM 421 N PRO A 30 10.007 -8.161 1.112 1.00 0.00 N ATOM 422 CA PRO A 30 10.620 -9.416 1.558 1.00 0.00 C ATOM 423 C PRO A 30 11.302 -10.165 0.418 1.00 0.00 C ATOM 424 O PRO A 30 11.125 -9.829 -0.752 1.00 0.00 O ATOM 425 CB PRO A 30 9.432 -10.221 2.091 1.00 0.00 C ATOM 426 CG PRO A 30 8.250 -9.679 1.363 1.00 0.00 C ATOM 427 CD PRO A 30 8.536 -8.221 1.136 1.00 0.00 C ATOM 0 HA PRO A 30 11.404 -9.247 2.296 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.559 -11.287 1.902 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.323 -10.100 3.169 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.102 -10.200 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.338 -9.812 1.946 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.104 -7.868 0.199 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.122 -7.602 1.932 1.00 0.00 H new ATOM 435 N ASN A 31 12.083 -11.182 0.769 1.00 0.00 N ATOM 436 CA ASN A 31 12.792 -11.979 -0.226 1.00 0.00 C ATOM 437 C ASN A 31 12.078 -13.306 -0.469 1.00 0.00 C ATOM 438 O ASN A 31 11.260 -13.740 0.342 1.00 0.00 O ATOM 439 CB ASN A 31 14.230 -12.236 0.228 1.00 0.00 C ATOM 440 CG ASN A 31 14.361 -12.278 1.738 1.00 0.00 C ATOM 441 OD1 ASN A 31 13.899 -13.366 2.343 1.00 0.00 O flip ATOM 442 ND2 ASN A 31 14.873 -11.342 2.354 1.00 0.00 N flip ATOM 0 H ASN A 31 12.241 -11.473 1.734 1.00 0.00 H new ATOM 0 HA ASN A 31 12.808 -11.419 -1.161 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.577 -13.181 -0.190 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.878 -11.455 -0.169 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.215 -10.525 1.848 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.955 -11.384 3.370 1.00 0.00 H new ATOM 449 N SER A 32 12.395 -13.945 -1.591 1.00 0.00 N ATOM 450 CA SER A 32 11.783 -15.220 -1.943 1.00 0.00 C ATOM 451 C SER A 32 11.508 -16.054 -0.695 1.00 0.00 C ATOM 452 O SER A 32 10.397 -16.546 -0.496 1.00 0.00 O ATOM 453 CB SER A 32 12.688 -15.998 -2.900 1.00 0.00 C ATOM 454 OG SER A 32 11.929 -16.843 -3.747 1.00 0.00 O ATOM 0 H SER A 32 13.072 -13.600 -2.271 1.00 0.00 H new ATOM 0 HA SER A 32 10.834 -15.014 -2.438 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.269 -15.301 -3.503 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.399 -16.595 -2.329 1.00 0.00 H new ATOM 0 HG SER A 32 12.531 -17.328 -4.350 1.00 0.00 H new ATOM 460 N ASP A 33 12.527 -16.208 0.142 1.00 0.00 N ATOM 461 CA ASP A 33 12.397 -16.981 1.372 1.00 0.00 C ATOM 462 C ASP A 33 11.170 -16.539 2.164 1.00 0.00 C ATOM 463 O ASP A 33 10.276 -17.339 2.438 1.00 0.00 O ATOM 464 CB ASP A 33 13.654 -16.830 2.230 1.00 0.00 C ATOM 465 CG ASP A 33 14.696 -17.887 1.922 1.00 0.00 C ATOM 466 OD1 ASP A 33 14.349 -19.087 1.946 1.00 0.00 O ATOM 467 OD2 ASP A 33 15.858 -17.516 1.656 1.00 0.00 O ATOM 0 H ASP A 33 13.453 -15.808 -0.008 1.00 0.00 H new ATOM 0 HA ASP A 33 12.275 -18.030 1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.084 -15.842 2.068 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.381 -16.890 3.283 1.00 0.00 H new ATOM 472 N GLU A 34 11.135 -15.261 2.528 1.00 0.00 N ATOM 473 CA GLU A 34 10.019 -14.715 3.290 1.00 0.00 C ATOM 474 C GLU A 34 8.727 -14.774 2.480 1.00 0.00 C ATOM 475 O GLU A 34 7.725 -15.334 2.927 1.00 0.00 O ATOM 476 CB GLU A 34 10.311 -13.271 3.701 1.00 0.00 C ATOM 477 CG GLU A 34 11.413 -13.144 4.739 1.00 0.00 C ATOM 478 CD GLU A 34 10.969 -13.590 6.119 1.00 0.00 C ATOM 479 OE1 GLU A 34 10.873 -14.814 6.345 1.00 0.00 O ATOM 480 OE2 GLU A 34 10.719 -12.714 6.973 1.00 0.00 O ATOM 0 H GLU A 34 11.866 -14.585 2.307 1.00 0.00 H new ATOM 0 HA GLU A 34 9.893 -15.322 4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.590 -12.700 2.816 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.399 -12.823 4.095 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.271 -13.740 4.427 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.745 -12.107 4.786 1.00 0.00 H new ATOM 487 N LEU A 35 8.757 -14.190 1.287 1.00 0.00 N ATOM 488 CA LEU A 35 7.589 -14.175 0.413 1.00 0.00 C ATOM 489 C LEU A 35 6.858 -15.513 0.458 1.00 0.00 C ATOM 490 O LEU A 35 5.643 -15.562 0.652 1.00 0.00 O ATOM 491 CB LEU A 35 8.007 -13.857 -1.024 1.00 0.00 C ATOM 492 CG LEU A 35 8.042 -12.375 -1.400 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.489 -12.201 -2.843 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.679 -11.737 -1.181 1.00 0.00 C ATOM 0 H LEU A 35 9.577 -13.721 0.903 1.00 0.00 H new ATOM 0 HA LEU A 35 6.910 -13.399 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.998 -14.278 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.323 -14.367 -1.702 1.00 0.00 H new ATOM 0 HG LEU A 35 8.763 -11.873 -0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.508 -11.140 -3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.487 -12.621 -2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.793 -12.717 -3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.723 -10.683 -1.454 1.00 0.00 H new ATOM 0 HD22 LEU A 35 5.937 -12.242 -1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.399 -11.829 -0.132 1.00 0.00 H new ATOM 506 N LEU A 36 7.606 -16.596 0.279 1.00 0.00 N ATOM 507 CA LEU A 36 7.029 -17.936 0.301 1.00 0.00 C ATOM 508 C LEU A 36 6.238 -18.167 1.584 1.00 0.00 C ATOM 509 O LEU A 36 5.020 -18.343 1.553 1.00 0.00 O ATOM 510 CB LEU A 36 8.131 -18.989 0.170 1.00 0.00 C ATOM 511 CG LEU A 36 7.678 -20.447 0.244 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.427 -20.661 -0.593 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.793 -21.376 -0.213 1.00 0.00 C ATOM 0 H LEU A 36 8.613 -16.573 0.117 1.00 0.00 H new ATOM 0 HA LEU A 36 6.347 -18.026 -0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.641 -18.836 -0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.865 -18.817 0.957 1.00 0.00 H new ATOM 0 HG LEU A 36 7.440 -20.681 1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.120 -21.705 -0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.626 -20.023 -0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.637 -20.409 -1.632 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.453 -22.410 -0.154 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.063 -21.141 -1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.663 -21.243 0.429 1.00 0.00 H new ATOM 525 N LYS A 37 6.939 -18.164 2.713 1.00 0.00 N ATOM 526 CA LYS A 37 6.303 -18.370 4.009 1.00 0.00 C ATOM 527 C LYS A 37 5.053 -17.507 4.146 1.00 0.00 C ATOM 528 O LYS A 37 3.971 -18.009 4.451 1.00 0.00 O ATOM 529 CB LYS A 37 7.284 -18.047 5.139 1.00 0.00 C ATOM 530 CG LYS A 37 8.043 -19.260 5.650 1.00 0.00 C ATOM 531 CD LYS A 37 7.381 -19.854 6.881 1.00 0.00 C ATOM 532 CE LYS A 37 6.400 -20.956 6.510 1.00 0.00 C ATOM 533 NZ LYS A 37 7.067 -22.284 6.420 1.00 0.00 N ATOM 0 H LYS A 37 7.948 -18.021 2.757 1.00 0.00 H new ATOM 0 HA LYS A 37 6.009 -19.417 4.078 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.999 -17.303 4.787 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.736 -17.596 5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.096 -20.014 4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.068 -18.975 5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.144 -20.254 7.548 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.859 -19.070 7.429 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.604 -20.999 7.253 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.932 -20.719 5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.365 -23.008 6.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.810 -22.251 5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.492 -22.522 7.339 1.00 0.00 H new ATOM 547 N ILE A 38 5.209 -16.207 3.915 1.00 0.00 N ATOM 548 CA ILE A 38 4.092 -15.276 4.010 1.00 0.00 C ATOM 549 C ILE A 38 2.832 -15.863 3.384 1.00 0.00 C ATOM 550 O ILE A 38 1.767 -15.876 4.001 1.00 0.00 O ATOM 551 CB ILE A 38 4.417 -13.936 3.324 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.618 -13.270 3.998 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.206 -13.015 3.359 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.272 -12.201 3.150 1.00 0.00 C ATOM 0 H ILE A 38 6.098 -15.776 3.661 1.00 0.00 H new ATOM 0 HA ILE A 38 3.918 -15.099 5.071 1.00 0.00 H new ATOM 0 HB ILE A 38 4.671 -14.131 2.282 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.296 -12.828 4.941 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.358 -14.033 4.240 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.452 -12.072 2.870 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.374 -13.488 2.837 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.924 -12.824 4.394 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.116 -11.773 3.691 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.625 -12.642 2.218 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.547 -11.418 2.929 1.00 0.00 H new ATOM 566 N SER A 39 2.961 -16.349 2.153 1.00 0.00 N ATOM 567 CA SER A 39 1.832 -16.937 1.442 1.00 0.00 C ATOM 568 C SER A 39 1.476 -18.303 2.020 1.00 0.00 C ATOM 569 O SER A 39 0.366 -18.800 1.829 1.00 0.00 O ATOM 570 CB SER A 39 2.154 -17.069 -0.048 1.00 0.00 C ATOM 571 OG SER A 39 3.076 -16.076 -0.461 1.00 0.00 O ATOM 0 H SER A 39 3.836 -16.347 1.628 1.00 0.00 H new ATOM 0 HA SER A 39 0.974 -16.276 1.564 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.566 -18.058 -0.248 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.237 -16.983 -0.630 1.00 0.00 H new ATOM 0 HG SER A 39 3.973 -16.467 -0.521 1.00 0.00 H new ATOM 577 N ILE A 40 2.427 -18.905 2.727 1.00 0.00 N ATOM 578 CA ILE A 40 2.215 -20.213 3.334 1.00 0.00 C ATOM 579 C ILE A 40 1.375 -20.100 4.602 1.00 0.00 C ATOM 580 O ILE A 40 0.321 -20.726 4.718 1.00 0.00 O ATOM 581 CB ILE A 40 3.551 -20.898 3.676 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.218 -21.426 2.405 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.328 -22.027 4.672 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.546 -22.105 2.657 1.00 0.00 C ATOM 0 H ILE A 40 3.352 -18.508 2.893 1.00 0.00 H new ATOM 0 HA ILE A 40 1.683 -20.819 2.601 1.00 0.00 H new ATOM 0 HB ILE A 40 4.213 -20.162 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.545 -22.131 1.917 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.368 -20.598 1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.282 -22.501 4.904 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.891 -21.625 5.586 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.651 -22.765 4.240 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.961 -22.454 1.712 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.235 -21.397 3.116 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.400 -22.954 3.325 1.00 0.00 H new ATOM 596 N ALA A 41 1.848 -19.298 5.550 1.00 0.00 N ATOM 597 CA ALA A 41 1.139 -19.100 6.808 1.00 0.00 C ATOM 598 C ALA A 41 -0.345 -18.845 6.567 1.00 0.00 C ATOM 599 O ALA A 41 -1.192 -19.244 7.367 1.00 0.00 O ATOM 600 CB ALA A 41 1.755 -17.946 7.585 1.00 0.00 C ATOM 0 H ALA A 41 2.720 -18.775 5.471 1.00 0.00 H new ATOM 0 HA ALA A 41 1.234 -20.012 7.397 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.216 -17.809 8.522 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.801 -18.168 7.797 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.690 -17.033 6.993 1.00 0.00 H new ATOM 606 N VAL A 42 -0.654 -18.176 5.460 1.00 0.00 N ATOM 607 CA VAL A 42 -2.037 -17.869 5.114 1.00 0.00 C ATOM 608 C VAL A 42 -2.622 -18.931 4.190 1.00 0.00 C ATOM 609 O VAL A 42 -3.833 -19.147 4.163 1.00 0.00 O ATOM 610 CB VAL A 42 -2.152 -16.492 4.433 1.00 0.00 C ATOM 611 CG1 VAL A 42 -1.898 -15.377 5.437 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.187 -16.396 3.261 1.00 0.00 C ATOM 0 H VAL A 42 0.034 -17.837 4.788 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.601 -17.854 6.047 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.166 -16.378 4.049 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.983 -14.412 4.938 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.632 -15.436 6.240 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.896 -15.483 5.853 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.281 -15.417 2.791 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.166 -16.530 3.618 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.421 -17.172 2.532 1.00 0.00 H new ATOM 622 N GLY A 43 -1.752 -19.593 3.433 1.00 0.00 N ATOM 623 CA GLY A 43 -2.201 -20.626 2.518 1.00 0.00 C ATOM 624 C GLY A 43 -2.241 -20.148 1.080 1.00 0.00 C ATOM 625 O GLY A 43 -2.419 -20.946 0.158 1.00 0.00 O ATOM 0 H GLY A 43 -0.745 -19.432 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.537 -21.487 2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.195 -20.962 2.814 1.00 0.00 H new ATOM 629 N LEU A 44 -2.076 -18.845 0.886 1.00 0.00 N ATOM 630 CA LEU A 44 -2.096 -18.261 -0.451 1.00 0.00 C ATOM 631 C LEU A 44 -0.834 -18.631 -1.225 1.00 0.00 C ATOM 632 O LEU A 44 0.219 -18.903 -0.649 1.00 0.00 O ATOM 633 CB LEU A 44 -2.226 -16.739 -0.363 1.00 0.00 C ATOM 634 CG LEU A 44 -3.607 -16.205 0.018 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.500 -14.786 0.556 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.546 -16.255 -1.178 1.00 0.00 C ATOM 0 H LEU A 44 -1.927 -18.172 1.638 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.958 -18.663 -0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.503 -16.374 0.367 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.947 -16.314 -1.327 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.018 -16.839 0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.492 -14.422 0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.862 -14.779 1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.069 -14.139 -0.208 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.524 -15.871 -0.889 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.141 -15.644 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.647 -17.285 -1.519 1.00 0.00 H new ATOM 648 N PRO A 45 -0.941 -18.639 -2.562 1.00 0.00 N ATOM 649 CA PRO A 45 0.182 -18.971 -3.444 1.00 0.00 C ATOM 650 C PRO A 45 1.261 -17.894 -3.439 1.00 0.00 C ATOM 651 O PRO A 45 0.958 -16.701 -3.435 1.00 0.00 O ATOM 652 CB PRO A 45 -0.470 -19.070 -4.825 1.00 0.00 C ATOM 653 CG PRO A 45 -1.683 -18.210 -4.734 1.00 0.00 C ATOM 654 CD PRO A 45 -2.167 -18.325 -3.315 1.00 0.00 C ATOM 0 HA PRO A 45 0.691 -19.883 -3.132 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.205 -18.722 -5.607 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.732 -20.100 -5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.447 -17.175 -4.983 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.449 -18.540 -5.436 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.624 -17.398 -2.970 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.916 -19.109 -3.208 1.00 0.00 H new ATOM 662 N GLN A 46 2.519 -18.323 -3.439 1.00 0.00 N ATOM 663 CA GLN A 46 3.642 -17.393 -3.435 1.00 0.00 C ATOM 664 C GLN A 46 3.567 -16.443 -4.625 1.00 0.00 C ATOM 665 O GLN A 46 3.978 -15.287 -4.535 1.00 0.00 O ATOM 666 CB GLN A 46 4.965 -18.160 -3.462 1.00 0.00 C ATOM 667 CG GLN A 46 6.188 -17.267 -3.320 1.00 0.00 C ATOM 668 CD GLN A 46 7.480 -18.056 -3.244 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.575 -19.168 -3.766 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.486 -17.484 -2.592 1.00 0.00 N ATOM 0 H GLN A 46 2.786 -19.307 -3.442 1.00 0.00 H new ATOM 0 HA GLN A 46 3.590 -16.803 -2.520 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.966 -18.895 -2.657 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.036 -18.713 -4.398 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.234 -16.583 -4.167 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.086 -16.657 -2.422 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.364 -16.561 -2.175 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.380 -17.967 -2.509 1.00 0.00 H new ATOM 679 N GLU A 47 3.039 -16.939 -5.740 1.00 0.00 N ATOM 680 CA GLU A 47 2.912 -16.133 -6.949 1.00 0.00 C ATOM 681 C GLU A 47 2.002 -14.932 -6.708 1.00 0.00 C ATOM 682 O GLU A 47 2.231 -13.848 -7.245 1.00 0.00 O ATOM 683 CB GLU A 47 2.363 -16.980 -8.098 1.00 0.00 C ATOM 684 CG GLU A 47 3.214 -18.198 -8.417 1.00 0.00 C ATOM 685 CD GLU A 47 2.633 -19.038 -9.539 1.00 0.00 C ATOM 686 OE1 GLU A 47 1.638 -19.751 -9.293 1.00 0.00 O ATOM 687 OE2 GLU A 47 3.175 -18.981 -10.663 1.00 0.00 O ATOM 0 H GLU A 47 2.693 -17.894 -5.831 1.00 0.00 H new ATOM 0 HA GLU A 47 3.903 -15.768 -7.218 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.354 -17.308 -7.847 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.283 -16.359 -8.990 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.217 -17.873 -8.693 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.313 -18.812 -7.522 1.00 0.00 H new ATOM 694 N PHE A 48 0.969 -15.133 -5.897 1.00 0.00 N ATOM 695 CA PHE A 48 0.023 -14.067 -5.586 1.00 0.00 C ATOM 696 C PHE A 48 0.640 -13.054 -4.626 1.00 0.00 C ATOM 697 O PHE A 48 0.757 -11.871 -4.945 1.00 0.00 O ATOM 698 CB PHE A 48 -1.253 -14.652 -4.976 1.00 0.00 C ATOM 699 CG PHE A 48 -2.237 -13.608 -4.529 1.00 0.00 C ATOM 700 CD1 PHE A 48 -1.986 -12.838 -3.404 1.00 0.00 C ATOM 701 CD2 PHE A 48 -3.411 -13.397 -5.233 1.00 0.00 C ATOM 702 CE1 PHE A 48 -2.889 -11.876 -2.990 1.00 0.00 C ATOM 703 CE2 PHE A 48 -4.317 -12.437 -4.824 1.00 0.00 C ATOM 704 CZ PHE A 48 -4.056 -11.676 -3.701 1.00 0.00 C ATOM 0 H PHE A 48 0.765 -16.024 -5.443 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.227 -13.555 -6.515 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.732 -15.301 -5.709 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.986 -15.276 -4.124 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.075 -12.991 -2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -3.621 -13.989 -6.111 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.682 -11.282 -2.112 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -5.229 -12.282 -5.382 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.763 -10.926 -3.380 1.00 0.00 H new ATOM 714 N VAL A 49 1.035 -13.528 -3.449 1.00 0.00 N ATOM 715 CA VAL A 49 1.641 -12.665 -2.442 1.00 0.00 C ATOM 716 C VAL A 49 2.711 -11.770 -3.057 1.00 0.00 C ATOM 717 O VAL A 49 2.780 -10.576 -2.766 1.00 0.00 O ATOM 718 CB VAL A 49 2.270 -13.488 -1.302 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.107 -12.597 -0.398 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.191 -14.206 -0.506 1.00 0.00 C ATOM 0 H VAL A 49 0.946 -14.505 -3.169 1.00 0.00 H new ATOM 0 HA VAL A 49 0.842 -12.045 -2.035 1.00 0.00 H new ATOM 0 HB VAL A 49 2.927 -14.239 -1.740 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.543 -13.196 0.401 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.904 -12.134 -0.980 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.475 -11.821 0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.653 -14.783 0.295 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.507 -13.474 -0.078 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.639 -14.877 -1.164 1.00 0.00 H new ATOM 730 N LYS A 50 3.544 -12.355 -3.911 1.00 0.00 N ATOM 731 CA LYS A 50 4.611 -11.611 -4.571 1.00 0.00 C ATOM 732 C LYS A 50 4.085 -10.299 -5.144 1.00 0.00 C ATOM 733 O LYS A 50 4.499 -9.219 -4.724 1.00 0.00 O ATOM 734 CB LYS A 50 5.234 -12.454 -5.686 1.00 0.00 C ATOM 735 CG LYS A 50 6.219 -11.686 -6.551 1.00 0.00 C ATOM 736 CD LYS A 50 7.576 -11.568 -5.878 1.00 0.00 C ATOM 737 CE LYS A 50 8.535 -10.722 -6.702 1.00 0.00 C ATOM 738 NZ LYS A 50 8.960 -11.419 -7.948 1.00 0.00 N ATOM 0 H LYS A 50 3.501 -13.343 -4.163 1.00 0.00 H new ATOM 0 HA LYS A 50 5.374 -11.382 -3.827 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.743 -13.309 -5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.439 -12.849 -6.319 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.331 -12.189 -7.512 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.826 -10.690 -6.756 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.456 -11.125 -4.889 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.999 -12.562 -5.733 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.056 -9.777 -6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.413 -10.481 -6.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.639 -10.824 -8.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.409 -12.324 -7.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.129 -11.596 -8.548 1.00 0.00 H new ATOM 752 N GLU A 51 3.171 -10.401 -6.104 1.00 0.00 N ATOM 753 CA GLU A 51 2.590 -9.221 -6.733 1.00 0.00 C ATOM 754 C GLU A 51 2.064 -8.248 -5.681 1.00 0.00 C ATOM 755 O GLU A 51 2.238 -7.035 -5.802 1.00 0.00 O ATOM 756 CB GLU A 51 1.458 -9.626 -7.679 1.00 0.00 C ATOM 757 CG GLU A 51 1.931 -9.968 -9.082 1.00 0.00 C ATOM 758 CD GLU A 51 0.789 -10.065 -10.075 1.00 0.00 C ATOM 759 OE1 GLU A 51 0.366 -9.013 -10.599 1.00 0.00 O ATOM 760 OE2 GLU A 51 0.318 -11.194 -10.329 1.00 0.00 O ATOM 0 H GLU A 51 2.817 -11.288 -6.463 1.00 0.00 H new ATOM 0 HA GLU A 51 3.372 -8.723 -7.306 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.936 -10.487 -7.260 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.735 -8.812 -7.737 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.637 -9.209 -9.419 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.469 -10.916 -9.059 1.00 0.00 H new ATOM 767 N TRP A 52 1.422 -8.788 -4.652 1.00 0.00 N ATOM 768 CA TRP A 52 0.870 -7.967 -3.580 1.00 0.00 C ATOM 769 C TRP A 52 1.949 -7.086 -2.959 1.00 0.00 C ATOM 770 O TRP A 52 1.710 -5.917 -2.655 1.00 0.00 O ATOM 771 CB TRP A 52 0.237 -8.853 -2.506 1.00 0.00 C ATOM 772 CG TRP A 52 -0.497 -8.079 -1.454 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.699 -7.446 -1.591 1.00 0.00 C ATOM 774 CD2 TRP A 52 -0.075 -7.854 -0.104 1.00 0.00 C ATOM 775 NE1 TRP A 52 -2.050 -6.841 -0.409 1.00 0.00 N ATOM 776 CE2 TRP A 52 -1.071 -7.077 0.520 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.046 -8.235 0.639 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.977 -6.675 1.849 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.138 -7.834 1.958 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.131 -7.062 2.553 1.00 0.00 C ATOM 0 H TRP A 52 1.271 -9.790 -4.537 1.00 0.00 H new ATOM 0 HA TRP A 52 0.102 -7.322 -4.008 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.453 -9.551 -2.981 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.016 -9.449 -2.031 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.288 -7.424 -2.496 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.902 -6.303 -0.249 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.826 -8.832 0.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.751 -6.079 2.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.001 -8.120 2.541 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.231 -6.767 3.587 1.00 0.00 H new ATOM 791 N PHE A 53 3.136 -7.654 -2.773 1.00 0.00 N ATOM 792 CA PHE A 53 4.251 -6.919 -2.188 1.00 0.00 C ATOM 793 C PHE A 53 4.860 -5.955 -3.202 1.00 0.00 C ATOM 794 O PHE A 53 5.124 -4.795 -2.889 1.00 0.00 O ATOM 795 CB PHE A 53 5.321 -7.891 -1.684 1.00 0.00 C ATOM 796 CG PHE A 53 5.097 -8.349 -0.272 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.516 -7.573 0.797 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.469 -9.557 -0.013 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.311 -7.992 2.098 1.00 0.00 C ATOM 800 CE2 PHE A 53 4.261 -9.981 1.286 1.00 0.00 C ATOM 801 CZ PHE A 53 4.684 -9.198 2.343 1.00 0.00 C ATOM 0 H PHE A 53 3.350 -8.620 -3.019 1.00 0.00 H new ATOM 0 HA PHE A 53 3.870 -6.340 -1.347 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.348 -8.761 -2.340 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.297 -7.411 -1.751 1.00 0.00 H new ATOM 0 HD1 PHE A 53 6.008 -6.630 0.611 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.138 -10.174 -0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.641 -7.377 2.922 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.768 -10.923 1.475 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.525 -9.528 3.359 1.00 0.00 H new