USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=10 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=-0.032) USER MOD Single : A 17 MET CE :methyl -176:sc= -2.09! (180deg=-2.17!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -0.127 (180deg=-0.64) 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 -134:sc= -2.05 (180deg=-3.12) USER MOD Single : A 27 ASN : amide:sc= -1.84! K(o=-1.8!,f=-2.6) USER MOD Single : A 28 MET CE :methyl 153:sc= -0.21 (180deg=-0.492) USER MOD Single : A 31 ASN : amide:sc= -1.78 K(o=-1.8,f=-7.4!) 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 -41:sc= 1.06 USER MOD Single : A 46 GLN : amide:sc= -0.163 K(o=-0.16,f=-1.5!) USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= -1.43! (180deg=-1.68!) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.833 -12.833 6.781 1.00 0.00 N ATOM 194 CA HIS A 16 -5.990 -13.109 5.623 1.00 0.00 C ATOM 195 C HIS A 16 -5.098 -11.913 5.304 1.00 0.00 C ATOM 196 O HIS A 16 -3.923 -12.074 4.972 1.00 0.00 O ATOM 197 CB HIS A 16 -6.852 -13.456 4.409 1.00 0.00 C ATOM 198 CG HIS A 16 -7.404 -14.848 4.444 1.00 0.00 C ATOM 199 ND1 HIS A 16 -8.357 -15.257 5.352 1.00 0.00 N ATOM 200 CD2 HIS A 16 -7.131 -15.928 3.675 1.00 0.00 C ATOM 201 CE1 HIS A 16 -8.647 -16.528 5.141 1.00 0.00 C ATOM 202 NE2 HIS A 16 -7.917 -16.959 4.128 1.00 0.00 N ATOM 0 HA HIS A 16 -5.354 -13.961 5.862 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.678 -12.748 4.346 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.257 -13.333 3.504 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.426 -15.971 2.858 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.360 -17.115 5.701 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.934 -17.904 3.745 1.00 0.00 H new ATOM 211 N MET A 17 -5.663 -10.715 5.405 1.00 0.00 N ATOM 212 CA MET A 17 -4.918 -9.493 5.127 1.00 0.00 C ATOM 213 C MET A 17 -4.033 -9.115 6.310 1.00 0.00 C ATOM 214 O MET A 17 -2.811 -9.038 6.184 1.00 0.00 O ATOM 215 CB MET A 17 -5.879 -8.346 4.807 1.00 0.00 C ATOM 216 CG MET A 17 -6.189 -8.208 3.325 1.00 0.00 C ATOM 217 SD MET A 17 -4.702 -8.070 2.315 1.00 0.00 S ATOM 218 CE MET A 17 -4.796 -9.585 1.364 1.00 0.00 C ATOM 0 H MET A 17 -6.634 -10.564 5.677 1.00 0.00 H new ATOM 0 HA MET A 17 -4.280 -9.675 4.262 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.810 -8.501 5.352 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.450 -7.412 5.169 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.768 -9.071 2.997 1.00 0.00 H new ATOM 0 HG3 MET A 17 -6.813 -7.328 3.169 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.906 -9.680 0.742 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.857 -10.437 2.042 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.682 -9.562 0.729 1.00 0.00 H new ATOM 228 N SER A 18 -4.658 -8.879 7.460 1.00 0.00 N ATOM 229 CA SER A 18 -3.927 -8.505 8.665 1.00 0.00 C ATOM 230 C SER A 18 -2.566 -9.193 8.710 1.00 0.00 C ATOM 231 O SER A 18 -1.530 -8.537 8.820 1.00 0.00 O ATOM 232 CB SER A 18 -4.736 -8.868 9.911 1.00 0.00 C ATOM 233 OG SER A 18 -5.919 -8.092 9.995 1.00 0.00 O ATOM 0 H SER A 18 -5.669 -8.940 7.582 1.00 0.00 H new ATOM 0 HA SER A 18 -3.769 -7.427 8.645 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.993 -9.927 9.886 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.129 -8.709 10.802 1.00 0.00 H new ATOM 0 HG SER A 18 -6.419 -8.344 10.799 1.00 0.00 H new ATOM 239 N VAL A 19 -2.577 -10.519 8.624 1.00 0.00 N ATOM 240 CA VAL A 19 -1.345 -11.298 8.654 1.00 0.00 C ATOM 241 C VAL A 19 -0.328 -10.756 7.655 1.00 0.00 C ATOM 242 O VAL A 19 0.817 -10.472 8.010 1.00 0.00 O ATOM 243 CB VAL A 19 -1.612 -12.783 8.344 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.664 -12.920 7.255 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.322 -13.482 7.942 1.00 0.00 C ATOM 0 H VAL A 19 -3.426 -11.077 8.533 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.941 -11.212 9.663 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.993 -13.263 9.246 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.839 -13.976 7.049 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.593 -12.456 7.586 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.315 -12.427 6.348 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.528 -14.530 7.726 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.090 -13.003 7.054 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.398 -13.414 8.758 1.00 0.00 H new ATOM 255 N LEU A 20 -0.753 -10.614 6.405 1.00 0.00 N ATOM 256 CA LEU A 20 0.120 -10.106 5.353 1.00 0.00 C ATOM 257 C LEU A 20 0.658 -8.724 5.712 1.00 0.00 C ATOM 258 O LEU A 20 1.824 -8.416 5.464 1.00 0.00 O ATOM 259 CB LEU A 20 -0.634 -10.041 4.023 1.00 0.00 C ATOM 260 CG LEU A 20 -1.207 -11.364 3.512 1.00 0.00 C ATOM 261 CD1 LEU A 20 -2.004 -11.142 2.236 1.00 0.00 C ATOM 262 CD2 LEU A 20 -0.091 -12.372 3.278 1.00 0.00 C ATOM 0 H LEU A 20 -1.697 -10.844 6.095 1.00 0.00 H new ATOM 0 HA LEU A 20 0.963 -10.790 5.253 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.453 -9.329 4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.040 -9.643 3.265 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.879 -11.765 4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.404 -12.094 1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.826 -10.454 2.435 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.354 -10.719 1.470 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.516 -13.308 2.915 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.606 -11.978 2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.438 -12.553 4.214 1.00 0.00 H new ATOM 274 N LYS A 21 -0.199 -7.896 6.301 1.00 0.00 N ATOM 275 CA LYS A 21 0.190 -6.548 6.699 1.00 0.00 C ATOM 276 C LYS A 21 1.244 -6.589 7.801 1.00 0.00 C ATOM 277 O LYS A 21 2.039 -5.661 7.947 1.00 0.00 O ATOM 278 CB LYS A 21 -1.033 -5.763 7.176 1.00 0.00 C ATOM 279 CG LYS A 21 -1.811 -5.104 6.050 1.00 0.00 C ATOM 280 CD LYS A 21 -2.661 -6.112 5.296 1.00 0.00 C ATOM 281 CE LYS A 21 -3.860 -5.447 4.637 1.00 0.00 C ATOM 282 NZ LYS A 21 -4.807 -4.890 5.642 1.00 0.00 N ATOM 0 H LYS A 21 -1.168 -8.135 6.513 1.00 0.00 H new ATOM 0 HA LYS A 21 0.618 -6.048 5.830 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.697 -6.436 7.719 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.710 -4.996 7.880 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.450 -4.321 6.458 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.118 -4.623 5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.054 -6.606 4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.004 -6.886 5.982 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.516 -4.648 3.980 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.380 -6.173 4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.753 -4.804 5.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.853 -5.525 6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.478 -3.952 5.947 1.00 0.00 H new ATOM 296 N ALA A 22 1.245 -7.671 8.572 1.00 0.00 N ATOM 297 CA ALA A 22 2.203 -7.834 9.658 1.00 0.00 C ATOM 298 C ALA A 22 3.602 -8.115 9.119 1.00 0.00 C ATOM 299 O ALA A 22 4.596 -7.640 9.669 1.00 0.00 O ATOM 300 CB ALA A 22 1.760 -8.953 10.590 1.00 0.00 C ATOM 0 H ALA A 22 0.593 -8.448 8.465 1.00 0.00 H new ATOM 0 HA ALA A 22 2.239 -6.901 10.220 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.485 -9.063 11.396 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.784 -8.711 11.010 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.693 -9.887 10.032 1.00 0.00 H new ATOM 306 N TYR A 23 3.671 -8.888 8.041 1.00 0.00 N ATOM 307 CA TYR A 23 4.949 -9.234 7.430 1.00 0.00 C ATOM 308 C TYR A 23 5.564 -8.024 6.733 1.00 0.00 C ATOM 309 O TYR A 23 6.777 -7.819 6.776 1.00 0.00 O ATOM 310 CB TYR A 23 4.766 -10.375 6.428 1.00 0.00 C ATOM 311 CG TYR A 23 4.485 -11.711 7.078 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.308 -12.204 8.084 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.398 -12.482 6.686 1.00 0.00 C ATOM 314 CE1 TYR A 23 5.056 -13.424 8.680 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.137 -13.703 7.278 1.00 0.00 C ATOM 316 CZ TYR A 23 3.969 -14.170 8.274 1.00 0.00 C ATOM 317 OH TYR A 23 3.714 -15.386 8.865 1.00 0.00 O ATOM 0 H TYR A 23 2.857 -9.287 7.572 1.00 0.00 H new ATOM 0 HA TYR A 23 5.626 -9.558 8.221 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.945 -10.128 5.755 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.665 -10.459 5.817 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.160 -11.623 8.405 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.745 -12.121 5.905 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.706 -13.792 9.460 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.286 -14.288 6.962 1.00 0.00 H new ATOM 0 HH TYR A 23 2.912 -15.782 8.465 1.00 0.00 H new ATOM 327 N TYR A 24 4.718 -7.226 6.091 1.00 0.00 N ATOM 328 CA TYR A 24 5.177 -6.037 5.382 1.00 0.00 C ATOM 329 C TYR A 24 5.709 -4.993 6.358 1.00 0.00 C ATOM 330 O TYR A 24 6.851 -4.548 6.247 1.00 0.00 O ATOM 331 CB TYR A 24 4.039 -5.442 4.551 1.00 0.00 C ATOM 332 CG TYR A 24 4.486 -4.348 3.608 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.048 -3.173 4.094 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.346 -4.488 2.233 1.00 0.00 C ATOM 335 CE1 TYR A 24 5.457 -2.170 3.236 1.00 0.00 C ATOM 336 CE2 TYR A 24 4.754 -3.490 1.369 1.00 0.00 C ATOM 337 CZ TYR A 24 5.309 -2.333 1.875 1.00 0.00 C ATOM 338 OH TYR A 24 5.715 -1.337 1.017 1.00 0.00 O ATOM 0 H TYR A 24 3.711 -7.381 6.047 1.00 0.00 H new ATOM 0 HA TYR A 24 5.988 -6.332 4.716 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.567 -6.237 3.974 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.280 -5.043 5.223 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.167 -3.042 5.159 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.911 -5.392 1.833 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.891 -1.263 3.630 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.639 -3.615 0.302 1.00 0.00 H new ATOM 0 HH TYR A 24 5.541 -1.611 0.092 1.00 0.00 H new ATOM 348 N ALA A 25 4.872 -4.606 7.315 1.00 0.00 N ATOM 349 CA ALA A 25 5.258 -3.616 8.313 1.00 0.00 C ATOM 350 C ALA A 25 6.698 -3.826 8.767 1.00 0.00 C ATOM 351 O ALA A 25 7.498 -2.891 8.775 1.00 0.00 O ATOM 352 CB ALA A 25 4.314 -3.673 9.505 1.00 0.00 C ATOM 0 H ALA A 25 3.922 -4.963 7.420 1.00 0.00 H new ATOM 0 HA ALA A 25 5.189 -2.629 7.855 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.614 -2.929 10.243 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.296 -3.466 9.174 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.354 -4.665 9.954 1.00 0.00 H new ATOM 358 N MET A 26 7.022 -5.058 9.144 1.00 0.00 N ATOM 359 CA MET A 26 8.367 -5.390 9.598 1.00 0.00 C ATOM 360 C MET A 26 9.374 -5.253 8.461 1.00 0.00 C ATOM 361 O MET A 26 10.541 -4.937 8.687 1.00 0.00 O ATOM 362 CB MET A 26 8.404 -6.813 10.158 1.00 0.00 C ATOM 363 CG MET A 26 7.522 -7.007 11.381 1.00 0.00 C ATOM 364 SD MET A 26 7.529 -8.708 11.980 1.00 0.00 S ATOM 365 CE MET A 26 7.056 -9.591 10.495 1.00 0.00 C ATOM 0 H MET A 26 6.371 -5.843 9.144 1.00 0.00 H new ATOM 0 HA MET A 26 8.639 -4.690 10.388 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.091 -7.509 9.380 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.432 -7.066 10.417 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.861 -6.344 12.177 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.500 -6.716 11.137 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.287 -10.325 10.737 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.666 -8.886 9.761 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.926 -10.101 10.082 1.00 0.00 H new ATOM 375 N ASN A 27 8.915 -5.494 7.237 1.00 0.00 N ATOM 376 CA ASN A 27 9.776 -5.398 6.064 1.00 0.00 C ATOM 377 C ASN A 27 8.967 -5.036 4.823 1.00 0.00 C ATOM 378 O ASN A 27 8.078 -5.781 4.410 1.00 0.00 O ATOM 379 CB ASN A 27 10.514 -6.719 5.839 1.00 0.00 C ATOM 380 CG ASN A 27 11.493 -6.644 4.682 1.00 0.00 C ATOM 381 OD1 ASN A 27 11.806 -5.561 4.189 1.00 0.00 O ATOM 382 ND2 ASN A 27 11.980 -7.799 4.245 1.00 0.00 N ATOM 0 H ASN A 27 7.951 -5.757 7.032 1.00 0.00 H new ATOM 0 HA ASN A 27 10.505 -4.608 6.243 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.050 -6.992 6.748 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.788 -7.509 5.647 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.642 -7.812 3.470 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.692 -8.673 4.685 1.00 0.00 H new ATOM 389 N MET A 28 9.281 -3.888 4.231 1.00 0.00 N ATOM 390 CA MET A 28 8.584 -3.429 3.036 1.00 0.00 C ATOM 391 C MET A 28 8.549 -4.522 1.973 1.00 0.00 C ATOM 392 O MET A 28 7.483 -5.030 1.628 1.00 0.00 O ATOM 393 CB MET A 28 9.261 -2.177 2.474 1.00 0.00 C ATOM 394 CG MET A 28 9.351 -1.035 3.473 1.00 0.00 C ATOM 395 SD MET A 28 10.901 -1.039 4.394 1.00 0.00 S ATOM 396 CE MET A 28 10.301 -1.255 6.068 1.00 0.00 C ATOM 0 H MET A 28 10.014 -3.259 4.560 1.00 0.00 H new ATOM 0 HA MET A 28 7.559 -3.185 3.315 1.00 0.00 H new ATOM 0 HB2 MET A 28 10.265 -2.436 2.139 1.00 0.00 H new ATOM 0 HB3 MET A 28 8.710 -1.839 1.596 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.249 -0.087 2.945 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.517 -1.102 4.172 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.068 -1.743 6.669 1.00 0.00 H new ATOM 0 HE2 MET A 28 10.066 -0.282 6.499 1.00 0.00 H new ATOM 0 HE3 MET A 28 9.403 -1.872 6.056 1.00 0.00 H new ATOM 406 N GLU A 29 9.722 -4.879 1.458 1.00 0.00 N ATOM 407 CA GLU A 29 9.824 -5.912 0.434 1.00 0.00 C ATOM 408 C GLU A 29 10.666 -7.085 0.926 1.00 0.00 C ATOM 409 O GLU A 29 11.892 -7.013 1.004 1.00 0.00 O ATOM 410 CB GLU A 29 10.433 -5.334 -0.845 1.00 0.00 C ATOM 411 CG GLU A 29 11.919 -5.038 -0.732 1.00 0.00 C ATOM 412 CD GLU A 29 12.403 -4.068 -1.793 1.00 0.00 C ATOM 413 OE1 GLU A 29 12.562 -4.492 -2.957 1.00 0.00 O ATOM 414 OE2 GLU A 29 12.623 -2.885 -1.458 1.00 0.00 O ATOM 0 H GLU A 29 10.614 -4.468 1.733 1.00 0.00 H new ATOM 0 HA GLU A 29 8.819 -6.274 0.218 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.272 -6.036 -1.663 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.907 -4.415 -1.105 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.130 -4.626 0.255 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.479 -5.970 -0.814 1.00 0.00 H new ATOM 421 N PRO A 30 9.992 -8.194 1.267 1.00 0.00 N ATOM 422 CA PRO A 30 10.657 -9.405 1.758 1.00 0.00 C ATOM 423 C PRO A 30 11.458 -10.108 0.667 1.00 0.00 C ATOM 424 O PRO A 30 11.569 -9.612 -0.453 1.00 0.00 O ATOM 425 CB PRO A 30 9.494 -10.286 2.220 1.00 0.00 C ATOM 426 CG PRO A 30 8.327 -9.826 1.416 1.00 0.00 C ATOM 427 CD PRO A 30 8.530 -8.351 1.199 1.00 0.00 C ATOM 0 HA PRO A 30 11.380 -9.184 2.544 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.703 -11.341 2.046 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.309 -10.170 3.288 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.274 -10.357 0.465 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.391 -10.018 1.941 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.136 -8.029 0.235 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.026 -7.759 1.963 1.00 0.00 H new ATOM 435 N ASN A 31 12.015 -11.268 1.003 1.00 0.00 N ATOM 436 CA ASN A 31 12.806 -12.040 0.052 1.00 0.00 C ATOM 437 C ASN A 31 12.169 -13.401 -0.207 1.00 0.00 C ATOM 438 O ASN A 31 11.344 -13.871 0.577 1.00 0.00 O ATOM 439 CB ASN A 31 14.233 -12.222 0.574 1.00 0.00 C ATOM 440 CG ASN A 31 14.375 -13.451 1.451 1.00 0.00 C ATOM 441 OD1 ASN A 31 14.861 -14.491 1.008 1.00 0.00 O ATOM 442 ND2 ASN A 31 13.949 -13.335 2.704 1.00 0.00 N ATOM 0 H ASN A 31 11.933 -11.693 1.926 1.00 0.00 H new ATOM 0 HA ASN A 31 12.838 -11.490 -0.888 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.919 -12.300 -0.270 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.525 -11.338 1.141 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.018 -14.128 3.342 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.553 -12.453 3.028 1.00 0.00 H new ATOM 449 N SER A 32 12.558 -14.030 -1.311 1.00 0.00 N ATOM 450 CA SER A 32 12.023 -15.337 -1.676 1.00 0.00 C ATOM 451 C SER A 32 11.709 -16.162 -0.431 1.00 0.00 C ATOM 452 O SER A 32 10.604 -16.682 -0.280 1.00 0.00 O ATOM 453 CB SER A 32 13.017 -16.089 -2.563 1.00 0.00 C ATOM 454 OG SER A 32 12.348 -16.986 -3.432 1.00 0.00 O ATOM 0 H SER A 32 13.242 -13.656 -1.969 1.00 0.00 H new ATOM 0 HA SER A 32 11.098 -15.182 -2.231 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.598 -15.376 -3.148 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.722 -16.639 -1.939 1.00 0.00 H new ATOM 0 HG SER A 32 13.005 -17.453 -3.989 1.00 0.00 H new ATOM 460 N ASP A 33 12.690 -16.277 0.458 1.00 0.00 N ATOM 461 CA ASP A 33 12.520 -17.037 1.690 1.00 0.00 C ATOM 462 C ASP A 33 11.263 -16.593 2.433 1.00 0.00 C ATOM 463 O ASP A 33 10.368 -17.397 2.693 1.00 0.00 O ATOM 464 CB ASP A 33 13.745 -16.871 2.590 1.00 0.00 C ATOM 465 CG ASP A 33 14.888 -17.781 2.186 1.00 0.00 C ATOM 466 OD1 ASP A 33 14.661 -19.004 2.072 1.00 0.00 O ATOM 467 OD2 ASP A 33 16.010 -17.271 1.984 1.00 0.00 O ATOM 0 H ASP A 33 13.611 -15.853 0.348 1.00 0.00 H new ATOM 0 HA ASP A 33 12.412 -18.089 1.427 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.080 -15.834 2.555 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.465 -17.081 3.622 1.00 0.00 H new ATOM 472 N GLU A 34 11.205 -15.309 2.773 1.00 0.00 N ATOM 473 CA GLU A 34 10.059 -14.760 3.488 1.00 0.00 C ATOM 474 C GLU A 34 8.794 -14.852 2.640 1.00 0.00 C ATOM 475 O GLU A 34 7.790 -15.427 3.062 1.00 0.00 O ATOM 476 CB GLU A 34 10.322 -13.304 3.876 1.00 0.00 C ATOM 477 CG GLU A 34 11.355 -13.145 4.979 1.00 0.00 C ATOM 478 CD GLU A 34 10.803 -13.486 6.349 1.00 0.00 C ATOM 479 OE1 GLU A 34 9.910 -12.755 6.827 1.00 0.00 O ATOM 480 OE2 GLU A 34 11.263 -14.483 6.944 1.00 0.00 O ATOM 0 H GLU A 34 11.937 -14.630 2.565 1.00 0.00 H new ATOM 0 HA GLU A 34 9.912 -15.349 4.394 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.657 -12.757 2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.386 -12.848 4.198 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.210 -13.787 4.766 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.720 -12.118 4.984 1.00 0.00 H new ATOM 487 N LEU A 35 8.849 -14.280 1.442 1.00 0.00 N ATOM 488 CA LEU A 35 7.708 -14.295 0.533 1.00 0.00 C ATOM 489 C LEU A 35 6.983 -15.636 0.593 1.00 0.00 C ATOM 490 O LEU A 35 5.767 -15.689 0.781 1.00 0.00 O ATOM 491 CB LEU A 35 8.168 -14.014 -0.898 1.00 0.00 C ATOM 492 CG LEU A 35 8.206 -12.543 -1.314 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.779 -12.399 -2.715 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.815 -11.930 -1.238 1.00 0.00 C ATOM 0 H LEU A 35 9.672 -13.800 1.077 1.00 0.00 H new ATOM 0 HA LEU A 35 7.015 -13.514 0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.166 -14.433 -1.026 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.508 -14.547 -1.582 1.00 0.00 H new ATOM 0 HG LEU A 35 8.855 -12.007 -0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.798 -11.345 -2.994 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.793 -12.798 -2.736 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.157 -12.950 -3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.862 -10.883 -1.538 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.143 -12.469 -1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.443 -11.999 -0.216 1.00 0.00 H new ATOM 506 N LEU A 36 7.737 -16.718 0.433 1.00 0.00 N ATOM 507 CA LEU A 36 7.167 -18.060 0.471 1.00 0.00 C ATOM 508 C LEU A 36 6.347 -18.268 1.739 1.00 0.00 C ATOM 509 O LEU A 36 5.137 -18.489 1.681 1.00 0.00 O ATOM 510 CB LEU A 36 8.278 -19.109 0.390 1.00 0.00 C ATOM 511 CG LEU A 36 7.820 -20.567 0.324 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.706 -20.731 -0.698 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.992 -21.479 -0.010 1.00 0.00 C ATOM 0 H LEU A 36 8.744 -16.692 0.276 1.00 0.00 H new ATOM 0 HA LEU A 36 6.506 -18.172 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.885 -18.899 -0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.926 -18.991 1.259 1.00 0.00 H new ATOM 0 HG LEU A 36 7.432 -20.851 1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.393 -21.775 -0.731 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.858 -20.107 -0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.067 -20.429 -1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.648 -22.512 -0.053 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.410 -21.195 -0.976 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.758 -21.383 0.759 1.00 0.00 H new ATOM 525 N LYS A 37 7.012 -18.194 2.887 1.00 0.00 N ATOM 526 CA LYS A 37 6.346 -18.370 4.172 1.00 0.00 C ATOM 527 C LYS A 37 5.101 -17.493 4.264 1.00 0.00 C ATOM 528 O LYS A 37 4.020 -17.968 4.610 1.00 0.00 O ATOM 529 CB LYS A 37 7.304 -18.036 5.317 1.00 0.00 C ATOM 530 CG LYS A 37 8.038 -19.246 5.868 1.00 0.00 C ATOM 531 CD LYS A 37 7.356 -19.794 7.110 1.00 0.00 C ATOM 532 CE LYS A 37 6.337 -20.867 6.759 1.00 0.00 C ATOM 533 NZ LYS A 37 6.962 -22.215 6.662 1.00 0.00 N ATOM 0 H LYS A 37 8.014 -18.013 2.954 1.00 0.00 H new ATOM 0 HA LYS A 37 6.041 -19.413 4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.035 -17.307 4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.743 -17.564 6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.085 -20.023 5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.065 -18.972 6.107 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.105 -20.209 7.785 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.862 -18.982 7.643 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.552 -20.884 7.515 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.860 -20.619 5.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.235 -22.918 6.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.693 -22.206 5.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.395 -22.463 7.574 1.00 0.00 H new ATOM 547 N ILE A 38 5.262 -16.211 3.951 1.00 0.00 N ATOM 548 CA ILE A 38 4.151 -15.269 3.996 1.00 0.00 C ATOM 549 C ILE A 38 2.909 -15.851 3.329 1.00 0.00 C ATOM 550 O ILE A 38 1.814 -15.812 3.890 1.00 0.00 O ATOM 551 CB ILE A 38 4.512 -13.939 3.309 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.690 -13.274 4.025 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.307 -13.011 3.285 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.461 -12.309 3.152 1.00 0.00 C ATOM 0 H ILE A 38 6.151 -15.802 3.664 1.00 0.00 H new ATOM 0 HA ILE A 38 3.941 -15.080 5.049 1.00 0.00 H new ATOM 0 HB ILE A 38 4.806 -14.146 2.280 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.319 -12.742 4.901 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.369 -14.047 4.386 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.578 -12.075 2.796 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.494 -13.485 2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.985 -12.807 4.306 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.281 -11.876 3.725 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.862 -12.840 2.289 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.796 -11.515 2.812 1.00 0.00 H new ATOM 566 N SER A 39 3.088 -16.393 2.129 1.00 0.00 N ATOM 567 CA SER A 39 1.981 -16.983 1.384 1.00 0.00 C ATOM 568 C SER A 39 1.612 -18.350 1.951 1.00 0.00 C ATOM 569 O SER A 39 0.506 -18.846 1.733 1.00 0.00 O ATOM 570 CB SER A 39 2.347 -17.114 -0.096 1.00 0.00 C ATOM 571 OG SER A 39 3.184 -18.236 -0.317 1.00 0.00 O ATOM 0 H SER A 39 3.988 -16.436 1.652 1.00 0.00 H new ATOM 0 HA SER A 39 1.118 -16.324 1.481 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.439 -17.211 -0.691 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.852 -16.208 -0.430 1.00 0.00 H new ATOM 0 HG SER A 39 3.842 -18.300 0.406 1.00 0.00 H new ATOM 577 N ILE A 40 2.546 -18.954 2.678 1.00 0.00 N ATOM 578 CA ILE A 40 2.319 -20.263 3.277 1.00 0.00 C ATOM 579 C ILE A 40 1.411 -20.159 4.498 1.00 0.00 C ATOM 580 O ILE A 40 0.376 -20.820 4.572 1.00 0.00 O ATOM 581 CB ILE A 40 3.644 -20.930 3.692 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.404 -21.417 2.456 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.380 -22.083 4.648 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.779 -21.963 2.769 1.00 0.00 C ATOM 0 H ILE A 40 3.467 -18.558 2.866 1.00 0.00 H new ATOM 0 HA ILE A 40 1.835 -20.877 2.518 1.00 0.00 H new ATOM 0 HB ILE A 40 4.260 -20.192 4.206 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.818 -22.192 1.961 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.501 -20.592 1.751 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.326 -22.544 4.932 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.877 -21.709 5.539 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.748 -22.824 4.159 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.259 -22.289 1.847 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.382 -21.184 3.236 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.688 -22.809 3.450 1.00 0.00 H new ATOM 596 N ALA A 41 1.806 -19.324 5.453 1.00 0.00 N ATOM 597 CA ALA A 41 1.027 -19.130 6.669 1.00 0.00 C ATOM 598 C ALA A 41 -0.452 -18.936 6.348 1.00 0.00 C ATOM 599 O ALA A 41 -1.322 -19.440 7.057 1.00 0.00 O ATOM 600 CB ALA A 41 1.559 -17.939 7.453 1.00 0.00 C ATOM 0 H ALA A 41 2.662 -18.771 5.408 1.00 0.00 H new ATOM 0 HA ALA A 41 1.125 -20.027 7.281 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.967 -17.806 8.359 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.600 -18.116 7.722 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.491 -17.040 6.840 1.00 0.00 H new ATOM 606 N VAL A 42 -0.728 -18.202 5.275 1.00 0.00 N ATOM 607 CA VAL A 42 -2.102 -17.942 4.860 1.00 0.00 C ATOM 608 C VAL A 42 -2.618 -19.048 3.947 1.00 0.00 C ATOM 609 O VAL A 42 -3.803 -19.378 3.963 1.00 0.00 O ATOM 610 CB VAL A 42 -2.222 -16.591 4.131 1.00 0.00 C ATOM 611 CG1 VAL A 42 -2.082 -15.439 5.114 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.182 -16.488 3.025 1.00 0.00 C ATOM 0 H VAL A 42 -0.019 -17.777 4.677 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.707 -17.911 5.766 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.211 -16.531 3.676 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.170 -14.493 4.580 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.868 -15.505 5.866 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.108 -15.492 5.601 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.281 -15.527 2.520 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.184 -16.570 3.455 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.335 -17.293 2.306 1.00 0.00 H new ATOM 622 N GLY A 43 -1.720 -19.618 3.150 1.00 0.00 N ATOM 623 CA GLY A 43 -2.103 -20.682 2.240 1.00 0.00 C ATOM 624 C GLY A 43 -2.184 -20.213 0.801 1.00 0.00 C ATOM 625 O GLY A 43 -2.347 -21.020 -0.115 1.00 0.00 O ATOM 0 H GLY A 43 -0.733 -19.362 3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.382 -21.496 2.314 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.070 -21.084 2.543 1.00 0.00 H new ATOM 629 N LEU A 44 -2.073 -18.905 0.600 1.00 0.00 N ATOM 630 CA LEU A 44 -2.136 -18.328 -0.739 1.00 0.00 C ATOM 631 C LEU A 44 -0.890 -18.684 -1.544 1.00 0.00 C ATOM 632 O LEU A 44 0.174 -18.968 -0.994 1.00 0.00 O ATOM 633 CB LEU A 44 -2.286 -16.808 -0.654 1.00 0.00 C ATOM 634 CG LEU A 44 -3.652 -16.292 -0.202 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.514 -14.939 0.478 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.606 -16.202 -1.384 1.00 0.00 C ATOM 0 H LEU A 44 -1.939 -18.223 1.347 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.006 -18.744 -1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.531 -16.426 0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.067 -16.386 -1.635 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.064 -16.997 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.497 -14.588 0.793 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.866 -15.034 1.350 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.080 -14.223 -0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.573 -15.833 -1.043 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.199 -15.519 -2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.730 -17.190 -1.827 1.00 0.00 H new ATOM 648 N PRO A 45 -1.023 -18.667 -2.879 1.00 0.00 N ATOM 649 CA PRO A 45 0.082 -18.983 -3.788 1.00 0.00 C ATOM 650 C PRO A 45 1.162 -17.906 -3.785 1.00 0.00 C ATOM 651 O PRO A 45 0.893 -16.745 -4.090 1.00 0.00 O ATOM 652 CB PRO A 45 -0.596 -19.055 -5.159 1.00 0.00 C ATOM 653 CG PRO A 45 -1.807 -18.196 -5.028 1.00 0.00 C ATOM 654 CD PRO A 45 -2.263 -18.338 -3.602 1.00 0.00 C ATOM 0 HA PRO A 45 0.595 -19.901 -3.501 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.064 -18.692 -5.947 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.864 -20.080 -5.415 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.576 -17.157 -5.262 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.587 -18.513 -5.721 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.713 -17.417 -3.230 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.011 -19.124 -3.496 1.00 0.00 H new ATOM 662 N GLN A 46 2.382 -18.300 -3.437 1.00 0.00 N ATOM 663 CA GLN A 46 3.502 -17.367 -3.393 1.00 0.00 C ATOM 664 C GLN A 46 3.453 -16.402 -4.573 1.00 0.00 C ATOM 665 O GLN A 46 3.677 -15.202 -4.415 1.00 0.00 O ATOM 666 CB GLN A 46 4.829 -18.129 -3.398 1.00 0.00 C ATOM 667 CG GLN A 46 6.021 -17.276 -2.997 1.00 0.00 C ATOM 668 CD GLN A 46 7.346 -17.963 -3.264 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.419 -18.917 -4.039 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.404 -17.479 -2.623 1.00 0.00 N ATOM 0 H GLN A 46 2.621 -19.258 -3.181 1.00 0.00 H new ATOM 0 HA GLN A 46 3.425 -16.790 -2.471 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.754 -18.977 -2.717 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.002 -18.535 -4.395 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.988 -16.333 -3.543 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.949 -17.033 -1.937 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.298 -16.687 -1.990 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.322 -17.900 -2.764 1.00 0.00 H new ATOM 679 N GLU A 47 3.157 -16.934 -5.755 1.00 0.00 N ATOM 680 CA GLU A 47 3.080 -16.119 -6.962 1.00 0.00 C ATOM 681 C GLU A 47 2.208 -14.888 -6.732 1.00 0.00 C ATOM 682 O GLU A 47 2.541 -13.787 -7.170 1.00 0.00 O ATOM 683 CB GLU A 47 2.523 -16.942 -8.125 1.00 0.00 C ATOM 684 CG GLU A 47 3.476 -18.015 -8.623 1.00 0.00 C ATOM 685 CD GLU A 47 3.279 -18.335 -10.092 1.00 0.00 C ATOM 686 OE1 GLU A 47 3.655 -17.496 -10.937 1.00 0.00 O ATOM 687 OE2 GLU A 47 2.748 -19.424 -10.396 1.00 0.00 O ATOM 0 H GLU A 47 2.967 -17.925 -5.902 1.00 0.00 H new ATOM 0 HA GLU A 47 4.088 -15.788 -7.211 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.591 -17.413 -7.812 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.281 -16.272 -8.950 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.503 -17.687 -8.461 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.335 -18.922 -8.035 1.00 0.00 H new ATOM 694 N PHE A 48 1.090 -15.083 -6.041 1.00 0.00 N ATOM 695 CA PHE A 48 0.168 -13.991 -5.753 1.00 0.00 C ATOM 696 C PHE A 48 0.782 -13.009 -4.760 1.00 0.00 C ATOM 697 O PHE A 48 0.962 -11.830 -5.065 1.00 0.00 O ATOM 698 CB PHE A 48 -1.149 -14.538 -5.199 1.00 0.00 C ATOM 699 CG PHE A 48 -2.127 -13.467 -4.809 1.00 0.00 C ATOM 700 CD1 PHE A 48 -2.048 -12.858 -3.567 1.00 0.00 C ATOM 701 CD2 PHE A 48 -3.125 -13.069 -5.684 1.00 0.00 C ATOM 702 CE1 PHE A 48 -2.946 -11.871 -3.205 1.00 0.00 C ATOM 703 CE2 PHE A 48 -4.025 -12.083 -5.328 1.00 0.00 C ATOM 704 CZ PHE A 48 -3.937 -11.484 -4.086 1.00 0.00 C ATOM 0 H PHE A 48 0.800 -15.988 -5.670 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.031 -13.462 -6.685 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.609 -15.183 -5.948 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.937 -15.160 -4.329 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.276 -13.158 -2.874 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -3.200 -13.535 -6.655 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.873 -11.403 -2.234 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -4.797 -11.781 -6.020 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.641 -10.715 -3.805 1.00 0.00 H new ATOM 714 N VAL A 49 1.101 -13.504 -3.568 1.00 0.00 N ATOM 715 CA VAL A 49 1.695 -12.672 -2.528 1.00 0.00 C ATOM 716 C VAL A 49 2.752 -11.739 -3.109 1.00 0.00 C ATOM 717 O VAL A 49 2.780 -10.547 -2.803 1.00 0.00 O ATOM 718 CB VAL A 49 2.335 -13.529 -1.420 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.190 -12.667 -0.504 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.262 -14.262 -0.628 1.00 0.00 C ATOM 0 H VAL A 49 0.958 -14.477 -3.299 1.00 0.00 H new ATOM 0 HA VAL A 49 0.888 -12.079 -2.097 1.00 0.00 H new ATOM 0 HB VAL A 49 2.982 -14.272 -1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.634 -13.290 0.272 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.981 -12.193 -1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.569 -11.900 -0.042 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.731 -14.863 0.151 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.588 -13.537 -0.171 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.697 -14.912 -1.296 1.00 0.00 H new ATOM 730 N LYS A 50 3.622 -12.290 -3.949 1.00 0.00 N ATOM 731 CA LYS A 50 4.682 -11.508 -4.575 1.00 0.00 C ATOM 732 C LYS A 50 4.132 -10.205 -5.146 1.00 0.00 C ATOM 733 O LYS A 50 4.493 -9.119 -4.696 1.00 0.00 O ATOM 734 CB LYS A 50 5.355 -12.320 -5.683 1.00 0.00 C ATOM 735 CG LYS A 50 6.301 -11.502 -6.547 1.00 0.00 C ATOM 736 CD LYS A 50 7.700 -11.459 -5.955 1.00 0.00 C ATOM 737 CE LYS A 50 7.813 -10.401 -4.868 1.00 0.00 C ATOM 738 NZ LYS A 50 9.220 -9.955 -4.672 1.00 0.00 N ATOM 0 H LYS A 50 3.614 -13.275 -4.212 1.00 0.00 H new ATOM 0 HA LYS A 50 5.421 -11.265 -3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.908 -13.144 -5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.586 -12.761 -6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.342 -11.929 -7.549 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.917 -10.487 -6.649 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.951 -12.436 -5.541 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.424 -11.251 -6.743 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.193 -9.543 -5.130 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.425 -10.800 -3.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.309 -9.482 -3.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.853 -10.780 -4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.482 -9.291 -5.429 1.00 0.00 H new ATOM 752 N GLU A 51 3.256 -10.323 -6.139 1.00 0.00 N ATOM 753 CA GLU A 51 2.656 -9.153 -6.770 1.00 0.00 C ATOM 754 C GLU A 51 2.108 -8.190 -5.721 1.00 0.00 C ATOM 755 O GLU A 51 2.353 -6.985 -5.782 1.00 0.00 O ATOM 756 CB GLU A 51 1.536 -9.578 -7.723 1.00 0.00 C ATOM 757 CG GLU A 51 1.988 -10.555 -8.795 1.00 0.00 C ATOM 758 CD GLU A 51 0.825 -11.243 -9.484 1.00 0.00 C ATOM 759 OE1 GLU A 51 -0.265 -10.639 -9.555 1.00 0.00 O ATOM 760 OE2 GLU A 51 1.007 -12.387 -9.952 1.00 0.00 O ATOM 0 H GLU A 51 2.946 -11.216 -6.523 1.00 0.00 H new ATOM 0 HA GLU A 51 3.432 -8.640 -7.338 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.731 -10.032 -7.145 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.122 -8.691 -8.203 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.583 -10.024 -9.538 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.636 -11.307 -8.346 1.00 0.00 H new ATOM 767 N TRP A 52 1.365 -8.729 -4.762 1.00 0.00 N ATOM 768 CA TRP A 52 0.782 -7.918 -3.700 1.00 0.00 C ATOM 769 C TRP A 52 1.832 -7.009 -3.070 1.00 0.00 C ATOM 770 O TRP A 52 1.568 -5.839 -2.792 1.00 0.00 O ATOM 771 CB TRP A 52 0.157 -8.814 -2.630 1.00 0.00 C ATOM 772 CG TRP A 52 -0.560 -8.050 -1.559 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.767 -7.419 -1.670 1.00 0.00 C ATOM 774 CD2 TRP A 52 -0.114 -7.833 -0.215 1.00 0.00 C ATOM 775 NE1 TRP A 52 -2.098 -6.824 -0.476 1.00 0.00 N ATOM 776 CE2 TRP A 52 -1.101 -7.064 0.432 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.021 -8.216 0.504 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.984 -6.671 1.763 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.136 -7.825 1.824 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.138 -7.060 2.443 1.00 0.00 C ATOM 0 H TRP A 52 1.152 -9.724 -4.698 1.00 0.00 H new ATOM 0 HA TRP A 52 0.005 -7.293 -4.140 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.542 -9.502 -3.106 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.939 -9.420 -2.172 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.372 -7.392 -2.564 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.948 -6.290 -0.295 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.795 -8.807 0.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.751 -6.080 2.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.010 -8.114 2.389 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.257 -6.772 3.477 1.00 0.00 H new ATOM 791 N PHE A 53 3.023 -7.554 -2.846 1.00 0.00 N ATOM 792 CA PHE A 53 4.113 -6.792 -2.248 1.00 0.00 C ATOM 793 C PHE A 53 4.712 -5.817 -3.257 1.00 0.00 C ATOM 794 O PHE A 53 5.010 -4.670 -2.924 1.00 0.00 O ATOM 795 CB PHE A 53 5.198 -7.737 -1.728 1.00 0.00 C ATOM 796 CG PHE A 53 4.957 -8.211 -0.323 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.435 -7.489 0.758 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.253 -9.381 -0.085 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.215 -7.923 2.052 1.00 0.00 C ATOM 800 CE2 PHE A 53 4.029 -9.819 1.207 1.00 0.00 C ATOM 801 CZ PHE A 53 4.511 -9.090 2.276 1.00 0.00 C ATOM 0 H PHE A 53 3.258 -8.521 -3.070 1.00 0.00 H new ATOM 0 HA PHE A 53 3.709 -6.220 -1.413 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.263 -8.602 -2.389 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.162 -7.230 -1.772 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.986 -6.576 0.588 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.876 -9.956 -0.917 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.593 -7.351 2.886 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.477 -10.731 1.380 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.338 -9.432 3.286 1.00 0.00 H new