USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 440 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 : S 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 17 ASN : amide:sc= -0.0123 K(o=-0.012,f=-1.6) USER MOD Single : S 28 LYS NZ :NH3+ 170:sc= -0.0456 (180deg=-0.194) USER MOD Single : S 31 TYR OH : rot 180:sc= 0 USER MOD Single : S 32 ASN :FLIP amide:sc= 0 F(o=-0.59,f=0) USER MOD Single : S 33 MET CE :methyl -164:sc= -0.109 (180deg=-0.867) USER MOD Single : S 44 GLN : amide:sc= -0.008 K(o=-0.008,f=-4.7!) USER MOD Single : S 47 HIS : no HD1:sc= -1.46 X(o=-1.5,f=-1.9) USER MOD Single : S 50 SER OG : rot 180:sc= 0.157 USER MOD Single : S 59 HIS : no HD1:sc= -2.05 K(o=-2,f=-4.3!) USER MOD Single : S 63 SER OG : rot -29:sc= 0.402 USER MOD Single : S 65 ASN : amide:sc= -1.58! C(o=-1.6!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 0.779 7.754 -7.653 1.00 0.00 N ATOM 206 CA MET S 13 1.667 6.772 -8.266 1.00 0.00 C ATOM 207 C MET S 13 2.390 5.979 -7.168 1.00 0.00 C ATOM 208 O MET S 13 2.292 4.766 -7.055 1.00 0.00 O ATOM 209 CB MET S 13 2.660 7.494 -9.188 1.00 0.00 C ATOM 210 CG MET S 13 1.974 8.193 -10.372 1.00 0.00 C ATOM 211 SD MET S 13 2.053 7.200 -11.871 1.00 0.00 S ATOM 212 CE MET S 13 3.689 7.716 -12.422 1.00 0.00 C ATOM 0 HA MET S 13 1.094 6.067 -8.868 1.00 0.00 H new ATOM 0 HB2 MET S 13 3.216 8.232 -8.609 1.00 0.00 H new ATOM 0 HB3 MET S 13 3.385 6.774 -9.568 1.00 0.00 H new ATOM 0 HG2 MET S 13 0.932 8.392 -10.122 1.00 0.00 H new ATOM 0 HG3 MET S 13 2.449 9.158 -10.550 1.00 0.00 H new ATOM 0 HE1 MET S 13 3.936 7.207 -13.354 1.00 0.00 H new ATOM 0 HE2 MET S 13 3.695 8.794 -12.584 1.00 0.00 H new ATOM 0 HE3 MET S 13 4.427 7.459 -11.662 1.00 0.00 H new ATOM 222 N ASP S 14 3.071 6.760 -6.311 1.00 0.00 N ATOM 223 CA ASP S 14 3.777 6.149 -5.188 1.00 0.00 C ATOM 224 C ASP S 14 2.853 5.199 -4.379 1.00 0.00 C ATOM 225 O ASP S 14 3.220 4.081 -4.037 1.00 0.00 O ATOM 226 CB ASP S 14 4.368 7.275 -4.328 1.00 0.00 C ATOM 227 CG ASP S 14 5.170 6.717 -3.152 1.00 0.00 C ATOM 228 OD1 ASP S 14 4.680 6.107 -2.258 1.00 0.00 O ATOM 229 OD2 ASP S 14 6.478 7.033 -3.218 1.00 0.00 O ATOM 0 H ASP S 14 3.143 7.775 -6.374 1.00 0.00 H new ATOM 0 HA ASP S 14 4.587 5.518 -5.553 1.00 0.00 H new ATOM 0 HB2 ASP S 14 5.011 7.905 -4.943 1.00 0.00 H new ATOM 0 HB3 ASP S 14 3.564 7.909 -3.954 1.00 0.00 H new ATOM 235 N LYS S 15 1.625 5.700 -4.136 1.00 0.00 N ATOM 236 CA LYS S 15 0.637 4.934 -3.378 1.00 0.00 C ATOM 237 C LYS S 15 0.401 3.537 -4.000 1.00 0.00 C ATOM 238 O LYS S 15 0.442 2.526 -3.299 1.00 0.00 O ATOM 239 CB LYS S 15 -0.679 5.737 -3.264 1.00 0.00 C ATOM 240 CG LYS S 15 -0.763 6.756 -2.110 1.00 0.00 C ATOM 241 CD LYS S 15 0.566 7.399 -1.698 1.00 0.00 C ATOM 242 CE LYS S 15 0.361 8.711 -0.941 1.00 0.00 C ATOM 243 NZ LYS S 15 1.622 9.430 -0.777 1.00 0.00 N ATOM 0 H LYS S 15 1.305 6.616 -4.451 1.00 0.00 H new ATOM 0 HA LYS S 15 1.026 4.767 -2.374 1.00 0.00 H new ATOM 0 HB2 LYS S 15 -0.837 6.269 -4.202 1.00 0.00 H new ATOM 0 HB3 LYS S 15 -1.502 5.030 -3.156 1.00 0.00 H new ATOM 0 HG2 LYS S 15 -1.456 7.547 -2.397 1.00 0.00 H new ATOM 0 HG3 LYS S 15 -1.191 6.258 -1.240 1.00 0.00 H new ATOM 0 HD2 LYS S 15 1.126 6.704 -1.072 1.00 0.00 H new ATOM 0 HD3 LYS S 15 1.169 7.584 -2.587 1.00 0.00 H new ATOM 0 HE2 LYS S 15 -0.350 9.337 -1.480 1.00 0.00 H new ATOM 0 HE3 LYS S 15 -0.073 8.505 0.037 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 1.452 10.316 -0.260 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 2.291 8.840 -0.242 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 2.022 9.646 -1.712 1.00 0.00 H new ATOM 257 N VAL S 16 0.161 3.528 -5.331 1.00 0.00 N ATOM 258 CA VAL S 16 -0.095 2.249 -6.001 1.00 0.00 C ATOM 259 C VAL S 16 1.163 1.357 -6.024 1.00 0.00 C ATOM 260 O VAL S 16 1.068 0.148 -5.855 1.00 0.00 O ATOM 261 CB VAL S 16 -0.719 2.414 -7.404 1.00 0.00 C ATOM 262 CG1 VAL S 16 -2.173 2.895 -7.313 1.00 0.00 C ATOM 263 CG2 VAL S 16 0.081 3.330 -8.336 1.00 0.00 C ATOM 0 H VAL S 16 0.141 4.352 -5.931 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.847 1.735 -5.403 1.00 0.00 H new ATOM 0 HB VAL S 16 -0.692 1.419 -7.849 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -2.584 3.002 -8.317 1.00 0.00 H new ATOM 0 HG12 VAL S 16 -2.762 2.168 -6.754 1.00 0.00 H new ATOM 0 HG13 VAL S 16 -2.206 3.858 -6.803 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -0.421 3.395 -9.301 1.00 0.00 H new ATOM 0 HG22 VAL S 16 0.152 4.325 -7.896 1.00 0.00 H new ATOM 0 HG23 VAL S 16 1.082 2.923 -8.475 1.00 0.00 H new ATOM 273 N ASN S 17 2.337 1.997 -6.190 1.00 0.00 N ATOM 274 CA ASN S 17 3.591 1.236 -6.196 1.00 0.00 C ATOM 275 C ASN S 17 3.757 0.432 -4.891 1.00 0.00 C ATOM 276 O ASN S 17 4.026 -0.764 -4.887 1.00 0.00 O ATOM 277 CB ASN S 17 4.800 2.170 -6.393 1.00 0.00 C ATOM 278 CG ASN S 17 4.893 2.682 -7.839 1.00 0.00 C ATOM 279 OD1 ASN S 17 3.908 3.024 -8.473 1.00 0.00 O ATOM 280 ND2 ASN S 17 6.135 2.705 -8.334 1.00 0.00 N ATOM 0 H ASN S 17 2.439 3.004 -6.317 1.00 0.00 H new ATOM 0 HA ASN S 17 3.547 0.538 -7.032 1.00 0.00 H new ATOM 0 HB2 ASN S 17 4.720 3.017 -5.711 1.00 0.00 H new ATOM 0 HB3 ASN S 17 5.716 1.639 -6.135 1.00 0.00 H new ATOM 0 HD21 ASN S 17 6.297 3.021 -9.290 1.00 0.00 H new ATOM 0 HD22 ASN S 17 6.920 2.407 -7.755 1.00 0.00 H new ATOM 287 N VAL S 18 3.542 1.152 -3.773 1.00 0.00 N ATOM 288 CA VAL S 18 3.619 0.467 -2.484 1.00 0.00 C ATOM 289 C VAL S 18 2.499 -0.585 -2.370 1.00 0.00 C ATOM 290 O VAL S 18 2.658 -1.627 -1.750 1.00 0.00 O ATOM 291 CB VAL S 18 3.514 1.474 -1.327 1.00 0.00 C ATOM 292 CG1 VAL S 18 3.665 0.792 0.044 1.00 0.00 C ATOM 293 CG2 VAL S 18 4.561 2.585 -1.439 1.00 0.00 C ATOM 0 H VAL S 18 3.326 2.148 -3.739 1.00 0.00 H new ATOM 0 HA VAL S 18 4.584 -0.035 -2.421 1.00 0.00 H new ATOM 0 HB VAL S 18 2.518 1.910 -1.403 1.00 0.00 H new ATOM 0 HG11 VAL S 18 3.584 1.540 0.833 1.00 0.00 H new ATOM 0 HG12 VAL S 18 2.879 0.047 0.168 1.00 0.00 H new ATOM 0 HG13 VAL S 18 4.639 0.306 0.103 1.00 0.00 H new ATOM 0 HG21 VAL S 18 4.451 3.274 -0.602 1.00 0.00 H new ATOM 0 HG22 VAL S 18 5.559 2.148 -1.420 1.00 0.00 H new ATOM 0 HG23 VAL S 18 4.419 3.126 -2.375 1.00 0.00 H new ATOM 303 N ASP S 19 1.355 -0.255 -2.999 1.00 0.00 N ATOM 304 CA ASP S 19 0.219 -1.166 -2.960 1.00 0.00 C ATOM 305 C ASP S 19 0.578 -2.540 -3.570 1.00 0.00 C ATOM 306 O ASP S 19 0.293 -3.582 -2.990 1.00 0.00 O ATOM 307 CB ASP S 19 -0.999 -0.524 -3.644 1.00 0.00 C ATOM 308 CG ASP S 19 -2.297 -1.151 -3.133 1.00 0.00 C ATOM 309 OD1 ASP S 19 -3.044 -0.632 -2.358 1.00 0.00 O ATOM 310 OD2 ASP S 19 -2.464 -2.409 -3.572 1.00 0.00 O ATOM 0 H ASP S 19 1.204 0.608 -3.521 1.00 0.00 H new ATOM 0 HA ASP S 19 -0.045 -1.351 -1.919 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -1.007 0.549 -3.452 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -0.927 -0.654 -4.724 1.00 0.00 H new ATOM 316 N LEU S 20 1.258 -2.462 -4.732 1.00 0.00 N ATOM 317 CA LEU S 20 1.819 -3.651 -5.378 1.00 0.00 C ATOM 318 C LEU S 20 2.701 -4.421 -4.386 1.00 0.00 C ATOM 319 O LEU S 20 2.528 -5.610 -4.145 1.00 0.00 O ATOM 320 CB LEU S 20 2.563 -3.196 -6.655 1.00 0.00 C ATOM 321 CG LEU S 20 3.689 -4.087 -7.238 1.00 0.00 C ATOM 322 CD1 LEU S 20 5.068 -3.826 -6.606 1.00 0.00 C ATOM 323 CD2 LEU S 20 3.357 -5.587 -7.280 1.00 0.00 C ATOM 0 H LEU S 20 1.428 -1.591 -5.234 1.00 0.00 H new ATOM 0 HA LEU S 20 1.040 -4.351 -5.681 1.00 0.00 H new ATOM 0 HB2 LEU S 20 1.816 -3.059 -7.437 1.00 0.00 H new ATOM 0 HB3 LEU S 20 2.994 -2.216 -6.451 1.00 0.00 H new ATOM 0 HG LEU S 20 3.753 -3.770 -8.279 1.00 0.00 H new ATOM 0 HD11 LEU S 20 5.808 -4.484 -7.062 1.00 0.00 H new ATOM 0 HD12 LEU S 20 5.354 -2.788 -6.773 1.00 0.00 H new ATOM 0 HD13 LEU S 20 5.020 -4.021 -5.535 1.00 0.00 H new ATOM 0 HD21 LEU S 20 4.200 -6.135 -7.702 1.00 0.00 H new ATOM 0 HD22 LEU S 20 3.161 -5.945 -6.269 1.00 0.00 H new ATOM 0 HD23 LEU S 20 2.474 -5.747 -7.899 1.00 0.00 H new ATOM 335 N ALA S 21 3.634 -3.653 -3.806 1.00 0.00 N ATOM 336 CA ALA S 21 4.659 -4.256 -2.968 1.00 0.00 C ATOM 337 C ALA S 21 4.051 -5.034 -1.779 1.00 0.00 C ATOM 338 O ALA S 21 4.290 -6.218 -1.574 1.00 0.00 O ATOM 339 CB ALA S 21 5.604 -3.134 -2.537 1.00 0.00 C ATOM 0 H ALA S 21 3.694 -2.639 -3.902 1.00 0.00 H new ATOM 0 HA ALA S 21 5.219 -5.009 -3.523 1.00 0.00 H new ATOM 0 HB1 ALA S 21 6.391 -3.544 -1.904 1.00 0.00 H new ATOM 0 HB2 ALA S 21 6.050 -2.675 -3.419 1.00 0.00 H new ATOM 0 HB3 ALA S 21 5.046 -2.382 -1.980 1.00 0.00 H new ATOM 345 N ALA S 22 3.214 -4.287 -1.040 1.00 0.00 N ATOM 346 CA ALA S 22 2.518 -4.809 0.124 1.00 0.00 C ATOM 347 C ALA S 22 1.647 -6.019 -0.240 1.00 0.00 C ATOM 348 O ALA S 22 1.571 -7.000 0.485 1.00 0.00 O ATOM 349 CB ALA S 22 1.675 -3.682 0.748 1.00 0.00 C ATOM 0 H ALA S 22 3.008 -3.308 -1.241 1.00 0.00 H new ATOM 0 HA ALA S 22 3.250 -5.158 0.852 1.00 0.00 H new ATOM 0 HB1 ALA S 22 1.148 -4.063 1.623 1.00 0.00 H new ATOM 0 HB2 ALA S 22 2.328 -2.862 1.047 1.00 0.00 H new ATOM 0 HB3 ALA S 22 0.951 -3.322 0.017 1.00 0.00 H new ATOM 355 N ALA S 23 0.930 -5.883 -1.370 1.00 0.00 N ATOM 356 CA ALA S 23 0.067 -6.988 -1.794 1.00 0.00 C ATOM 357 C ALA S 23 0.891 -8.248 -2.130 1.00 0.00 C ATOM 358 O ALA S 23 0.490 -9.372 -1.852 1.00 0.00 O ATOM 359 CB ALA S 23 -0.799 -6.550 -2.975 1.00 0.00 C ATOM 0 H ALA S 23 0.930 -5.062 -1.976 1.00 0.00 H new ATOM 0 HA ALA S 23 -0.591 -7.253 -0.966 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.438 -7.377 -3.284 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -1.419 -5.704 -2.678 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.159 -6.256 -3.806 1.00 0.00 H new ATOM 365 N GLY S 24 2.096 -7.981 -2.664 1.00 0.00 N ATOM 366 CA GLY S 24 3.080 -9.038 -2.856 1.00 0.00 C ATOM 367 C GLY S 24 3.382 -9.784 -1.548 1.00 0.00 C ATOM 368 O GLY S 24 3.562 -10.991 -1.525 1.00 0.00 O ATOM 0 H GLY S 24 2.400 -7.055 -2.963 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.713 -9.745 -3.600 1.00 0.00 H new ATOM 0 HA3 GLY S 24 4.001 -8.609 -3.250 1.00 0.00 H new ATOM 372 N VAL S 25 3.379 -9.024 -0.441 1.00 0.00 N ATOM 373 CA VAL S 25 3.599 -9.669 0.853 1.00 0.00 C ATOM 374 C VAL S 25 2.394 -10.534 1.268 1.00 0.00 C ATOM 375 O VAL S 25 2.520 -11.503 2.004 1.00 0.00 O ATOM 376 CB VAL S 25 3.935 -8.625 1.927 1.00 0.00 C ATOM 377 CG1 VAL S 25 4.443 -9.314 3.204 1.00 0.00 C ATOM 378 CG2 VAL S 25 4.951 -7.610 1.383 1.00 0.00 C ATOM 0 H VAL S 25 3.234 -8.015 -0.416 1.00 0.00 H new ATOM 0 HA VAL S 25 4.453 -10.339 0.752 1.00 0.00 H new ATOM 0 HB VAL S 25 3.029 -8.078 2.189 1.00 0.00 H new ATOM 0 HG11 VAL S 25 4.677 -8.560 3.956 1.00 0.00 H new ATOM 0 HG12 VAL S 25 3.672 -9.982 3.588 1.00 0.00 H new ATOM 0 HG13 VAL S 25 5.340 -9.889 2.975 1.00 0.00 H new ATOM 0 HG21 VAL S 25 5.180 -6.875 2.155 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.865 -8.129 1.093 1.00 0.00 H new ATOM 0 HG23 VAL S 25 4.530 -7.104 0.514 1.00 0.00 H new ATOM 388 N ALA S 26 1.214 -10.167 0.740 1.00 0.00 N ATOM 389 CA ALA S 26 0.028 -10.976 1.008 1.00 0.00 C ATOM 390 C ALA S 26 0.129 -12.368 0.330 1.00 0.00 C ATOM 391 O ALA S 26 -0.503 -13.341 0.735 1.00 0.00 O ATOM 392 CB ALA S 26 -1.216 -10.195 0.578 1.00 0.00 C ATOM 0 H ALA S 26 1.064 -9.349 0.150 1.00 0.00 H new ATOM 0 HA ALA S 26 -0.048 -11.174 2.077 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.106 -10.792 0.775 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.273 -9.263 1.140 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.156 -9.973 -0.487 1.00 0.00 H new ATOM 398 N PHE S 27 1.027 -12.415 -0.678 1.00 0.00 N ATOM 399 CA PHE S 27 1.416 -13.670 -1.321 1.00 0.00 C ATOM 400 C PHE S 27 2.149 -14.620 -0.343 1.00 0.00 C ATOM 401 O PHE S 27 2.434 -15.760 -0.673 1.00 0.00 O ATOM 402 CB PHE S 27 2.302 -13.355 -2.541 1.00 0.00 C ATOM 403 CG PHE S 27 2.341 -14.448 -3.573 1.00 0.00 C ATOM 404 CD1 PHE S 27 1.276 -14.615 -4.453 1.00 0.00 C ATOM 405 CD2 PHE S 27 3.443 -15.295 -3.677 1.00 0.00 C ATOM 406 CE1 PHE S 27 1.312 -15.606 -5.424 1.00 0.00 C ATOM 407 CE2 PHE S 27 3.484 -16.286 -4.649 1.00 0.00 C ATOM 408 CZ PHE S 27 2.416 -16.441 -5.523 1.00 0.00 C ATOM 0 H PHE S 27 1.492 -11.591 -1.058 1.00 0.00 H new ATOM 0 HA PHE S 27 0.513 -14.188 -1.643 1.00 0.00 H new ATOM 0 HB2 PHE S 27 1.942 -12.440 -3.011 1.00 0.00 H new ATOM 0 HB3 PHE S 27 3.318 -13.159 -2.197 1.00 0.00 H new ATOM 0 HD1 PHE S 27 0.414 -13.968 -4.380 1.00 0.00 H new ATOM 0 HD2 PHE S 27 4.273 -15.180 -2.995 1.00 0.00 H new ATOM 0 HE1 PHE S 27 0.481 -15.727 -6.103 1.00 0.00 H new ATOM 0 HE2 PHE S 27 4.344 -16.934 -4.725 1.00 0.00 H new ATOM 0 HZ PHE S 27 2.445 -17.211 -6.280 1.00 0.00 H new ATOM 418 N LYS S 28 2.406 -14.135 0.891 1.00 0.00 N ATOM 419 CA LYS S 28 2.998 -14.978 1.927 1.00 0.00 C ATOM 420 C LYS S 28 2.133 -16.221 2.234 1.00 0.00 C ATOM 421 O LYS S 28 2.632 -17.231 2.704 1.00 0.00 O ATOM 422 CB LYS S 28 3.221 -14.138 3.197 1.00 0.00 C ATOM 423 CG LYS S 28 3.970 -14.870 4.326 1.00 0.00 C ATOM 424 CD LYS S 28 3.927 -14.124 5.669 1.00 0.00 C ATOM 425 CE LYS S 28 2.507 -13.954 6.229 1.00 0.00 C ATOM 426 NZ LYS S 28 1.715 -15.183 6.147 1.00 0.00 N ATOM 0 H LYS S 28 2.213 -13.177 1.182 1.00 0.00 H new ATOM 0 HA LYS S 28 3.955 -15.349 1.560 1.00 0.00 H new ATOM 0 HB2 LYS S 28 3.780 -13.241 2.930 1.00 0.00 H new ATOM 0 HB3 LYS S 28 2.253 -13.810 3.574 1.00 0.00 H new ATOM 0 HG2 LYS S 28 3.537 -15.862 4.456 1.00 0.00 H new ATOM 0 HG3 LYS S 28 5.010 -15.012 4.030 1.00 0.00 H new ATOM 0 HD2 LYS S 28 4.533 -14.665 6.396 1.00 0.00 H new ATOM 0 HD3 LYS S 28 4.380 -13.141 5.544 1.00 0.00 H new ATOM 0 HE2 LYS S 28 2.567 -13.634 7.269 1.00 0.00 H new ATOM 0 HE3 LYS S 28 1.998 -13.161 5.681 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 0.834 -15.065 6.686 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 1.488 -15.384 5.152 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 2.260 -15.975 6.544 1.00 0.00 H new ATOM 440 N GLU S 29 0.818 -16.128 1.955 1.00 0.00 N ATOM 441 CA GLU S 29 0.018 -17.354 2.075 1.00 0.00 C ATOM 442 C GLU S 29 0.402 -18.360 0.971 1.00 0.00 C ATOM 443 O GLU S 29 0.390 -19.567 1.160 1.00 0.00 O ATOM 444 CB GLU S 29 -1.471 -17.000 2.010 1.00 0.00 C ATOM 445 CG GLU S 29 -2.406 -18.219 1.868 1.00 0.00 C ATOM 446 CD GLU S 29 -3.863 -17.767 1.788 1.00 0.00 C ATOM 447 OE1 GLU S 29 -4.223 -16.644 1.956 1.00 0.00 O ATOM 448 OE2 GLU S 29 -4.684 -18.772 1.432 1.00 0.00 O ATOM 0 H GLU S 29 0.320 -15.285 1.667 1.00 0.00 H new ATOM 0 HA GLU S 29 0.222 -17.827 3.036 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -1.742 -16.452 2.912 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -1.637 -16.329 1.167 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -2.144 -18.784 0.973 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -2.273 -18.888 2.718 1.00 0.00 H new ATOM 456 N ARG S 30 0.747 -17.778 -0.187 1.00 0.00 N ATOM 457 CA ARG S 30 1.172 -18.560 -1.337 1.00 0.00 C ATOM 458 C ARG S 30 2.699 -18.837 -1.272 1.00 0.00 C ATOM 459 O ARG S 30 3.314 -19.202 -2.266 1.00 0.00 O ATOM 460 CB ARG S 30 0.795 -17.817 -2.634 1.00 0.00 C ATOM 461 CG ARG S 30 -0.614 -17.184 -2.676 1.00 0.00 C ATOM 462 CD ARG S 30 -1.755 -18.148 -2.306 1.00 0.00 C ATOM 463 NE ARG S 30 -3.098 -17.596 -2.539 1.00 0.00 N ATOM 464 CZ ARG S 30 -3.678 -16.624 -1.786 1.00 0.00 C ATOM 465 NH1 ARG S 30 -2.962 -15.967 -0.887 1.00 0.00 N ATOM 466 NH2 ARG S 30 -4.969 -16.323 -1.935 1.00 0.00 N ATOM 0 H ARG S 30 0.737 -16.770 -0.343 1.00 0.00 H new ATOM 0 HA ARG S 30 0.661 -19.523 -1.327 1.00 0.00 H new ATOM 0 HB2 ARG S 30 1.529 -17.029 -2.803 1.00 0.00 H new ATOM 0 HB3 ARG S 30 0.881 -18.516 -3.466 1.00 0.00 H new ATOM 0 HG2 ARG S 30 -0.638 -16.334 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG S 30 -0.794 -16.794 -3.678 1.00 0.00 H new ATOM 0 HD2 ARG S 30 -1.644 -19.066 -2.884 1.00 0.00 H new ATOM 0 HD3 ARG S 30 -1.662 -18.420 -1.255 1.00 0.00 H new ATOM 0 HE ARG S 30 -3.633 -17.970 -3.323 1.00 0.00 H new ATOM 0 HH11 ARG S 30 -1.975 -16.190 -0.759 1.00 0.00 H new ATOM 0 HH12 ARG S 30 -3.397 -15.238 -0.322 1.00 0.00 H new ATOM 0 HH21 ARG S 30 -5.534 -16.824 -2.621 1.00 0.00 H new ATOM 0 HH22 ARG S 30 -5.391 -15.591 -1.363 1.00 0.00 H new ATOM 480 N TYR S 31 3.271 -18.699 -0.047 1.00 0.00 N ATOM 481 CA TYR S 31 4.694 -18.949 0.210 1.00 0.00 C ATOM 482 C TYR S 31 5.078 -20.449 0.074 1.00 0.00 C ATOM 483 O TYR S 31 6.206 -20.860 0.305 1.00 0.00 O ATOM 484 CB TYR S 31 5.060 -18.397 1.601 1.00 0.00 C ATOM 485 CG TYR S 31 6.481 -18.675 2.022 1.00 0.00 C ATOM 486 CD1 TYR S 31 7.548 -18.389 1.174 1.00 0.00 C ATOM 487 CD2 TYR S 31 6.743 -19.258 3.258 1.00 0.00 C ATOM 488 CE1 TYR S 31 8.851 -18.691 1.544 1.00 0.00 C ATOM 489 CE2 TYR S 31 8.043 -19.567 3.629 1.00 0.00 C ATOM 490 CZ TYR S 31 9.098 -19.291 2.773 1.00 0.00 C ATOM 491 OH TYR S 31 10.380 -19.623 3.162 1.00 0.00 O ATOM 0 H TYR S 31 2.750 -18.411 0.782 1.00 0.00 H new ATOM 0 HA TYR S 31 5.272 -18.429 -0.553 1.00 0.00 H new ATOM 0 HB2 TYR S 31 4.895 -17.320 1.607 1.00 0.00 H new ATOM 0 HB3 TYR S 31 4.383 -18.827 2.340 1.00 0.00 H new ATOM 0 HD1 TYR S 31 7.359 -17.926 0.217 1.00 0.00 H new ATOM 0 HD2 TYR S 31 5.928 -19.471 3.933 1.00 0.00 H new ATOM 0 HE1 TYR S 31 9.670 -18.461 0.879 1.00 0.00 H new ATOM 0 HE2 TYR S 31 8.234 -20.024 4.588 1.00 0.00 H new ATOM 0 HH TYR S 31 10.356 -20.032 4.052 1.00 0.00 H new ATOM 501 N ASN S 32 4.108 -21.261 -0.380 1.00 0.00 N ATOM 502 CA ASN S 32 4.499 -22.551 -0.942 1.00 0.00 C ATOM 503 C ASN S 32 5.495 -22.356 -2.116 1.00 0.00 C ATOM 504 O ASN S 32 6.324 -23.212 -2.396 1.00 0.00 O ATOM 505 CB ASN S 32 3.226 -23.289 -1.389 1.00 0.00 C ATOM 506 CG ASN S 32 3.471 -24.651 -2.062 1.00 0.00 C ATOM 507 OD1 ASN S 32 4.530 -25.340 -1.620 1.00 0.00 O flip ATOM 508 ND2 ASN S 32 2.716 -25.063 -2.928 1.00 0.00 N flip ATOM 0 H ASN S 32 3.108 -21.060 -0.370 1.00 0.00 H new ATOM 0 HA ASN S 32 5.013 -23.151 -0.191 1.00 0.00 H new ATOM 0 HB2 ASN S 32 2.586 -23.439 -0.519 1.00 0.00 H new ATOM 0 HB3 ASN S 32 2.678 -22.651 -2.082 1.00 0.00 H new ATOM 0 HD21 ASN S 32 1.924 -24.494 -3.226 1.00 0.00 H new ATOM 0 HD22 ASN S 32 2.878 -25.976 -3.353 1.00 0.00 H new ATOM 515 N MET S 33 5.356 -21.177 -2.756 1.00 0.00 N ATOM 516 CA MET S 33 6.247 -20.733 -3.819 1.00 0.00 C ATOM 517 C MET S 33 7.034 -19.512 -3.278 1.00 0.00 C ATOM 518 O MET S 33 6.802 -19.070 -2.160 1.00 0.00 O ATOM 519 CB MET S 33 5.405 -20.405 -5.071 1.00 0.00 C ATOM 520 CG MET S 33 4.069 -21.169 -5.155 1.00 0.00 C ATOM 521 SD MET S 33 3.351 -21.220 -6.815 1.00 0.00 S ATOM 522 CE MET S 33 3.869 -19.625 -7.474 1.00 0.00 C ATOM 0 H MET S 33 4.615 -20.511 -2.540 1.00 0.00 H new ATOM 0 HA MET S 33 6.963 -21.500 -4.115 1.00 0.00 H new ATOM 0 HB2 MET S 33 5.200 -19.335 -5.086 1.00 0.00 H new ATOM 0 HB3 MET S 33 5.995 -20.629 -5.960 1.00 0.00 H new ATOM 0 HG2 MET S 33 4.224 -22.190 -4.806 1.00 0.00 H new ATOM 0 HG3 MET S 33 3.354 -20.705 -4.476 1.00 0.00 H new ATOM 0 HE1 MET S 33 3.279 -19.388 -8.360 1.00 0.00 H new ATOM 0 HE2 MET S 33 3.717 -18.853 -6.720 1.00 0.00 H new ATOM 0 HE3 MET S 33 4.925 -19.667 -7.742 1.00 0.00 H new ATOM 532 N PRO S 34 7.979 -18.966 -4.092 1.00 0.00 N ATOM 533 CA PRO S 34 8.807 -17.843 -3.647 1.00 0.00 C ATOM 534 C PRO S 34 8.021 -16.599 -3.166 1.00 0.00 C ATOM 535 O PRO S 34 7.199 -16.051 -3.890 1.00 0.00 O ATOM 536 CB PRO S 34 9.672 -17.501 -4.875 1.00 0.00 C ATOM 537 CG PRO S 34 9.649 -18.760 -5.749 1.00 0.00 C ATOM 538 CD PRO S 34 8.305 -19.420 -5.444 1.00 0.00 C ATOM 0 HA PRO S 34 9.378 -18.132 -2.765 1.00 0.00 H new ATOM 0 HB2 PRO S 34 9.270 -16.642 -5.412 1.00 0.00 H new ATOM 0 HB3 PRO S 34 10.690 -17.245 -4.580 1.00 0.00 H new ATOM 0 HG2 PRO S 34 9.736 -18.510 -6.806 1.00 0.00 H new ATOM 0 HG3 PRO S 34 10.480 -19.424 -5.509 1.00 0.00 H new ATOM 0 HD2 PRO S 34 7.541 -19.117 -6.160 1.00 0.00 H new ATOM 0 HD3 PRO S 34 8.375 -20.507 -5.493 1.00 0.00 H new ATOM 546 N VAL S 35 8.345 -16.169 -1.927 1.00 0.00 N ATOM 547 CA VAL S 35 7.924 -14.854 -1.451 1.00 0.00 C ATOM 548 C VAL S 35 9.136 -14.250 -0.734 1.00 0.00 C ATOM 549 O VAL S 35 9.818 -14.937 0.018 1.00 0.00 O ATOM 550 CB VAL S 35 6.670 -14.951 -0.543 1.00 0.00 C ATOM 551 CG1 VAL S 35 6.980 -15.066 0.963 1.00 0.00 C ATOM 552 CG2 VAL S 35 5.736 -13.759 -0.782 1.00 0.00 C ATOM 0 H VAL S 35 8.888 -16.711 -1.255 1.00 0.00 H new ATOM 0 HA VAL S 35 7.617 -14.210 -2.275 1.00 0.00 H new ATOM 0 HB VAL S 35 6.183 -15.883 -0.830 1.00 0.00 H new ATOM 0 HG11 VAL S 35 6.047 -15.129 1.523 1.00 0.00 H new ATOM 0 HG12 VAL S 35 7.573 -15.962 1.145 1.00 0.00 H new ATOM 0 HG13 VAL S 35 7.539 -14.188 1.287 1.00 0.00 H new ATOM 0 HG21 VAL S 35 4.863 -13.846 -0.136 1.00 0.00 H new ATOM 0 HG22 VAL S 35 6.264 -12.832 -0.556 1.00 0.00 H new ATOM 0 HG23 VAL S 35 5.417 -13.750 -1.824 1.00 0.00 H new ATOM 562 N ILE S 36 9.384 -12.956 -1.003 1.00 0.00 N ATOM 563 CA ILE S 36 10.537 -12.318 -0.378 1.00 0.00 C ATOM 564 C ILE S 36 10.081 -11.583 0.895 1.00 0.00 C ATOM 565 O ILE S 36 9.745 -10.405 0.883 1.00 0.00 O ATOM 566 CB ILE S 36 11.261 -11.386 -1.367 1.00 0.00 C ATOM 567 CG1 ILE S 36 11.491 -12.080 -2.726 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.595 -10.922 -0.760 1.00 0.00 C ATOM 569 CD1 ILE S 36 12.504 -11.362 -3.629 1.00 0.00 C ATOM 0 H ILE S 36 8.828 -12.363 -1.619 1.00 0.00 H new ATOM 0 HA ILE S 36 11.263 -13.078 -0.091 1.00 0.00 H new ATOM 0 HB ILE S 36 10.630 -10.516 -1.548 1.00 0.00 H new ATOM 0 HG12 ILE S 36 11.836 -13.099 -2.549 1.00 0.00 H new ATOM 0 HG13 ILE S 36 10.539 -12.153 -3.251 1.00 0.00 H new ATOM 0 HG21 ILE S 36 13.105 -10.263 -1.463 1.00 0.00 H new ATOM 0 HG22 ILE S 36 12.405 -10.385 0.169 1.00 0.00 H new ATOM 0 HG23 ILE S 36 13.223 -11.789 -0.556 1.00 0.00 H new ATOM 0 HD11 ILE S 36 12.610 -11.911 -4.565 1.00 0.00 H new ATOM 0 HD12 ILE S 36 12.152 -10.352 -3.839 1.00 0.00 H new ATOM 0 HD13 ILE S 36 13.469 -11.313 -3.125 1.00 0.00 H new ATOM 581 N ALA S 37 10.142 -12.339 2.006 1.00 0.00 N ATOM 582 CA ALA S 37 9.775 -11.771 3.304 1.00 0.00 C ATOM 583 C ALA S 37 10.693 -10.598 3.735 1.00 0.00 C ATOM 584 O ALA S 37 10.319 -9.781 4.563 1.00 0.00 O ATOM 585 CB ALA S 37 9.777 -12.870 4.369 1.00 0.00 C ATOM 0 H ALA S 37 10.434 -13.316 2.028 1.00 0.00 H new ATOM 0 HA ALA S 37 8.773 -11.356 3.201 1.00 0.00 H new ATOM 0 HB1 ALA S 37 9.503 -12.442 5.334 1.00 0.00 H new ATOM 0 HB2 ALA S 37 9.057 -13.642 4.097 1.00 0.00 H new ATOM 0 HB3 ALA S 37 10.772 -13.310 4.436 1.00 0.00 H new ATOM 591 N GLU S 38 11.892 -10.537 3.121 1.00 0.00 N ATOM 592 CA GLU S 38 12.771 -9.387 3.354 1.00 0.00 C ATOM 593 C GLU S 38 12.239 -8.138 2.624 1.00 0.00 C ATOM 594 O GLU S 38 12.370 -7.010 3.091 1.00 0.00 O ATOM 595 CB GLU S 38 14.230 -9.761 2.986 1.00 0.00 C ATOM 596 CG GLU S 38 15.057 -8.734 2.174 1.00 0.00 C ATOM 597 CD GLU S 38 14.875 -8.928 0.663 1.00 0.00 C ATOM 598 OE1 GLU S 38 15.165 -9.927 0.086 1.00 0.00 O ATOM 599 OE2 GLU S 38 14.354 -7.849 0.053 1.00 0.00 O ATOM 0 H GLU S 38 12.259 -11.244 2.484 1.00 0.00 H new ATOM 0 HA GLU S 38 12.775 -9.125 4.412 1.00 0.00 H new ATOM 0 HB2 GLU S 38 14.767 -9.966 3.912 1.00 0.00 H new ATOM 0 HB3 GLU S 38 14.204 -10.692 2.420 1.00 0.00 H new ATOM 0 HG2 GLU S 38 14.755 -7.724 2.450 1.00 0.00 H new ATOM 0 HG3 GLU S 38 16.112 -8.833 2.429 1.00 0.00 H new ATOM 607 N ALA S 39 11.648 -8.401 1.439 1.00 0.00 N ATOM 608 CA ALA S 39 11.300 -7.302 0.551 1.00 0.00 C ATOM 609 C ALA S 39 10.300 -6.379 1.231 1.00 0.00 C ATOM 610 O ALA S 39 10.378 -5.175 1.083 1.00 0.00 O ATOM 611 CB ALA S 39 10.759 -7.809 -0.790 1.00 0.00 C ATOM 0 H ALA S 39 11.414 -9.332 1.095 1.00 0.00 H new ATOM 0 HA ALA S 39 12.208 -6.738 0.337 1.00 0.00 H new ATOM 0 HB1 ALA S 39 10.510 -6.960 -1.426 1.00 0.00 H new ATOM 0 HB2 ALA S 39 11.517 -8.420 -1.280 1.00 0.00 H new ATOM 0 HB3 ALA S 39 9.865 -8.408 -0.618 1.00 0.00 H new ATOM 617 N VAL S 40 9.414 -7.001 2.026 1.00 0.00 N ATOM 618 CA VAL S 40 8.396 -6.282 2.794 1.00 0.00 C ATOM 619 C VAL S 40 8.952 -4.980 3.424 1.00 0.00 C ATOM 620 O VAL S 40 8.397 -3.896 3.279 1.00 0.00 O ATOM 621 CB VAL S 40 7.731 -7.236 3.824 1.00 0.00 C ATOM 622 CG1 VAL S 40 7.601 -8.666 3.277 1.00 0.00 C ATOM 623 CG2 VAL S 40 8.408 -7.295 5.204 1.00 0.00 C ATOM 0 H VAL S 40 9.387 -8.013 2.151 1.00 0.00 H new ATOM 0 HA VAL S 40 7.613 -5.950 2.112 1.00 0.00 H new ATOM 0 HB VAL S 40 6.748 -6.791 3.977 1.00 0.00 H new ATOM 0 HG11 VAL S 40 7.131 -9.301 4.028 1.00 0.00 H new ATOM 0 HG12 VAL S 40 6.989 -8.656 2.375 1.00 0.00 H new ATOM 0 HG13 VAL S 40 8.591 -9.056 3.039 1.00 0.00 H new ATOM 0 HG21 VAL S 40 7.866 -7.989 5.846 1.00 0.00 H new ATOM 0 HG22 VAL S 40 9.437 -7.635 5.090 1.00 0.00 H new ATOM 0 HG23 VAL S 40 8.401 -6.303 5.655 1.00 0.00 H new ATOM 633 N GLU S 41 10.093 -5.160 4.120 1.00 0.00 N ATOM 634 CA GLU S 41 10.690 -4.065 4.875 1.00 0.00 C ATOM 635 C GLU S 41 11.341 -3.044 3.930 1.00 0.00 C ATOM 636 O GLU S 41 11.295 -1.845 4.159 1.00 0.00 O ATOM 637 CB GLU S 41 11.705 -4.620 5.891 1.00 0.00 C ATOM 638 CG GLU S 41 11.059 -4.893 7.258 1.00 0.00 C ATOM 639 CD GLU S 41 12.082 -5.452 8.252 1.00 0.00 C ATOM 640 OE1 GLU S 41 12.214 -6.606 8.507 1.00 0.00 O ATOM 641 OE2 GLU S 41 12.811 -4.474 8.825 1.00 0.00 O ATOM 0 H GLU S 41 10.604 -6.041 4.169 1.00 0.00 H new ATOM 0 HA GLU S 41 9.906 -3.545 5.426 1.00 0.00 H new ATOM 0 HB2 GLU S 41 12.138 -5.542 5.504 1.00 0.00 H new ATOM 0 HB3 GLU S 41 12.523 -3.910 6.012 1.00 0.00 H new ATOM 0 HG2 GLU S 41 10.632 -3.971 7.652 1.00 0.00 H new ATOM 0 HG3 GLU S 41 10.238 -5.600 7.141 1.00 0.00 H new ATOM 649 N ARG S 42 11.948 -3.579 2.859 1.00 0.00 N ATOM 650 CA ARG S 42 12.668 -2.701 1.940 1.00 0.00 C ATOM 651 C ARG S 42 11.711 -1.956 0.980 1.00 0.00 C ATOM 652 O ARG S 42 12.036 -0.921 0.415 1.00 0.00 O ATOM 653 CB ARG S 42 13.713 -3.539 1.192 1.00 0.00 C ATOM 654 CG ARG S 42 14.676 -2.669 0.374 1.00 0.00 C ATOM 655 CD ARG S 42 15.967 -3.403 0.005 1.00 0.00 C ATOM 656 NE ARG S 42 16.859 -2.465 -0.672 1.00 0.00 N ATOM 657 CZ ARG S 42 18.208 -2.573 -0.667 1.00 0.00 C ATOM 658 NH1 ARG S 42 18.800 -3.594 -0.052 1.00 0.00 N ATOM 659 NH2 ARG S 42 18.938 -1.644 -1.280 1.00 0.00 N ATOM 0 H ARG S 42 11.954 -4.570 2.619 1.00 0.00 H new ATOM 0 HA ARG S 42 13.175 -1.918 2.504 1.00 0.00 H new ATOM 0 HB2 ARG S 42 14.281 -4.132 1.909 1.00 0.00 H new ATOM 0 HB3 ARG S 42 13.207 -4.240 0.529 1.00 0.00 H new ATOM 0 HG2 ARG S 42 14.177 -2.340 -0.537 1.00 0.00 H new ATOM 0 HG3 ARG S 42 14.923 -1.773 0.944 1.00 0.00 H new ATOM 0 HD2 ARG S 42 16.445 -3.801 0.900 1.00 0.00 H new ATOM 0 HD3 ARG S 42 15.748 -4.252 -0.643 1.00 0.00 H new ATOM 0 HE ARG S 42 16.441 -1.684 -1.177 1.00 0.00 H new ATOM 0 HH11 ARG S 42 18.236 -4.301 0.420 1.00 0.00 H new ATOM 0 HH12 ARG S 42 19.817 -3.669 -0.052 1.00 0.00 H new ATOM 0 HH21 ARG S 42 18.480 -0.861 -1.747 1.00 0.00 H new ATOM 0 HH22 ARG S 42 19.956 -1.715 -1.283 1.00 0.00 H new ATOM 673 N GLU S 43 10.517 -2.553 0.844 1.00 0.00 N ATOM 674 CA GLU S 43 9.461 -2.086 -0.039 1.00 0.00 C ATOM 675 C GLU S 43 8.715 -0.905 0.592 1.00 0.00 C ATOM 676 O GLU S 43 8.115 -0.092 -0.099 1.00 0.00 O ATOM 677 CB GLU S 43 8.474 -3.243 -0.266 1.00 0.00 C ATOM 678 CG GLU S 43 8.933 -4.249 -1.341 1.00 0.00 C ATOM 679 CD GLU S 43 8.042 -5.503 -1.320 1.00 0.00 C ATOM 680 OE1 GLU S 43 7.576 -5.983 -0.336 1.00 0.00 O ATOM 681 OE2 GLU S 43 7.816 -5.989 -2.555 1.00 0.00 O ATOM 0 H GLU S 43 10.262 -3.394 1.362 1.00 0.00 H new ATOM 0 HA GLU S 43 9.896 -1.758 -0.983 1.00 0.00 H new ATOM 0 HB2 GLU S 43 8.327 -3.773 0.675 1.00 0.00 H new ATOM 0 HB3 GLU S 43 7.507 -2.832 -0.555 1.00 0.00 H new ATOM 0 HG2 GLU S 43 8.892 -3.783 -2.325 1.00 0.00 H new ATOM 0 HG3 GLU S 43 9.971 -4.530 -1.165 1.00 0.00 H new ATOM 689 N GLN S 44 8.772 -0.873 1.937 1.00 0.00 N ATOM 690 CA GLN S 44 8.171 0.221 2.687 1.00 0.00 C ATOM 691 C GLN S 44 9.274 1.199 3.129 1.00 0.00 C ATOM 692 O GLN S 44 9.850 1.067 4.200 1.00 0.00 O ATOM 693 CB GLN S 44 7.379 -0.351 3.877 1.00 0.00 C ATOM 694 CG GLN S 44 8.195 -1.073 4.964 1.00 0.00 C ATOM 695 CD GLN S 44 7.298 -1.851 5.926 1.00 0.00 C ATOM 696 OE1 GLN S 44 7.027 -1.442 7.048 1.00 0.00 O ATOM 697 NE2 GLN S 44 6.861 -3.001 5.417 1.00 0.00 N ATOM 0 H GLN S 44 9.223 -1.586 2.510 1.00 0.00 H new ATOM 0 HA GLN S 44 7.469 0.777 2.065 1.00 0.00 H new ATOM 0 HB2 GLN S 44 6.833 0.467 4.348 1.00 0.00 H new ATOM 0 HB3 GLN S 44 6.637 -1.048 3.489 1.00 0.00 H new ATOM 0 HG2 GLN S 44 8.902 -1.756 4.494 1.00 0.00 H new ATOM 0 HG3 GLN S 44 8.781 -0.343 5.523 1.00 0.00 H new ATOM 0 HE21 GLN S 44 7.130 -3.275 4.472 1.00 0.00 H new ATOM 0 HE22 GLN S 44 6.257 -3.608 5.972 1.00 0.00 H new ATOM 706 N PRO S 45 9.575 2.236 2.306 1.00 0.00 N ATOM 707 CA PRO S 45 10.497 3.244 2.783 1.00 0.00 C ATOM 708 C PRO S 45 9.834 3.975 3.959 1.00 0.00 C ATOM 709 O PRO S 45 8.625 4.172 4.005 1.00 0.00 O ATOM 710 CB PRO S 45 10.745 4.157 1.582 1.00 0.00 C ATOM 711 CG PRO S 45 9.527 3.964 0.681 1.00 0.00 C ATOM 712 CD PRO S 45 9.028 2.542 0.982 1.00 0.00 C ATOM 0 HA PRO S 45 11.445 2.850 3.148 1.00 0.00 H new ATOM 0 HB2 PRO S 45 10.846 5.197 1.891 1.00 0.00 H new ATOM 0 HB3 PRO S 45 11.666 3.887 1.064 1.00 0.00 H new ATOM 0 HG2 PRO S 45 8.757 4.705 0.895 1.00 0.00 H new ATOM 0 HG3 PRO S 45 9.793 4.074 -0.370 1.00 0.00 H new ATOM 0 HD2 PRO S 45 7.939 2.495 0.981 1.00 0.00 H new ATOM 0 HD3 PRO S 45 9.378 1.831 0.233 1.00 0.00 H new ATOM 720 N GLU S 46 10.707 4.379 4.897 1.00 0.00 N ATOM 721 CA GLU S 46 10.282 5.125 6.087 1.00 0.00 C ATOM 722 C GLU S 46 9.372 6.324 5.723 1.00 0.00 C ATOM 723 O GLU S 46 8.520 6.742 6.490 1.00 0.00 O ATOM 724 CB GLU S 46 11.494 5.582 6.944 1.00 0.00 C ATOM 725 CG GLU S 46 12.891 5.355 6.330 1.00 0.00 C ATOM 726 CD GLU S 46 13.290 3.874 6.402 1.00 0.00 C ATOM 727 OE1 GLU S 46 13.362 3.244 7.410 1.00 0.00 O ATOM 728 OE2 GLU S 46 13.474 3.354 5.171 1.00 0.00 O ATOM 0 H GLU S 46 11.710 4.200 4.852 1.00 0.00 H new ATOM 0 HA GLU S 46 9.691 4.438 6.693 1.00 0.00 H new ATOM 0 HB2 GLU S 46 11.382 6.646 7.155 1.00 0.00 H new ATOM 0 HB3 GLU S 46 11.452 5.061 7.901 1.00 0.00 H new ATOM 0 HG2 GLU S 46 12.894 5.686 5.291 1.00 0.00 H new ATOM 0 HG3 GLU S 46 13.627 5.960 6.859 1.00 0.00 H new ATOM 736 N HIS S 47 9.599 6.812 4.487 1.00 0.00 N ATOM 737 CA HIS S 47 8.914 7.976 3.937 1.00 0.00 C ATOM 738 C HIS S 47 7.382 7.772 3.823 1.00 0.00 C ATOM 739 O HIS S 47 6.651 8.722 3.582 1.00 0.00 O ATOM 740 CB HIS S 47 9.490 8.341 2.544 1.00 0.00 C ATOM 741 CG HIS S 47 10.965 7.999 2.383 1.00 0.00 C ATOM 742 ND1 HIS S 47 11.481 7.505 1.231 1.00 0.00 N ATOM 743 CD2 HIS S 47 12.012 8.081 3.326 1.00 0.00 C ATOM 744 CE1 HIS S 47 12.790 7.289 1.465 1.00 0.00 C ATOM 745 NE2 HIS S 47 13.138 7.626 2.722 1.00 0.00 N ATOM 0 H HIS S 47 10.273 6.397 3.843 1.00 0.00 H new ATOM 0 HA HIS S 47 9.088 8.793 4.637 1.00 0.00 H new ATOM 0 HB2 HIS S 47 8.919 7.819 1.776 1.00 0.00 H new ATOM 0 HB3 HIS S 47 9.353 9.409 2.372 1.00 0.00 H new ATOM 0 HD2 HIS S 47 11.931 8.440 4.341 1.00 0.00 H new ATOM 0 HE1 HIS S 47 13.478 6.893 0.733 1.00 0.00 H new ATOM 0 HE2 HIS S 47 14.066 7.553 3.138 1.00 0.00 H new ATOM 754 N LEU S 48 6.940 6.503 3.970 1.00 0.00 N ATOM 755 CA LEU S 48 5.522 6.190 3.797 1.00 0.00 C ATOM 756 C LEU S 48 5.089 4.983 4.639 1.00 0.00 C ATOM 757 O LEU S 48 4.120 4.305 4.313 1.00 0.00 O ATOM 758 CB LEU S 48 5.253 5.928 2.306 1.00 0.00 C ATOM 759 CG LEU S 48 6.040 4.747 1.690 1.00 0.00 C ATOM 760 CD1 LEU S 48 5.362 3.381 1.903 1.00 0.00 C ATOM 761 CD2 LEU S 48 6.250 5.013 0.199 1.00 0.00 C ATOM 0 H LEU S 48 7.533 5.706 4.201 1.00 0.00 H new ATOM 0 HA LEU S 48 4.935 7.041 4.143 1.00 0.00 H new ATOM 0 HB2 LEU S 48 4.187 5.742 2.173 1.00 0.00 H new ATOM 0 HB3 LEU S 48 5.490 6.833 1.746 1.00 0.00 H new ATOM 0 HG LEU S 48 6.998 4.688 2.207 1.00 0.00 H new ATOM 0 HD11 LEU S 48 5.968 2.599 1.446 1.00 0.00 H new ATOM 0 HD12 LEU S 48 5.264 3.186 2.971 1.00 0.00 H new ATOM 0 HD13 LEU S 48 4.374 3.390 1.443 1.00 0.00 H new ATOM 0 HD21 LEU S 48 6.804 4.185 -0.244 1.00 0.00 H new ATOM 0 HD22 LEU S 48 5.282 5.106 -0.294 1.00 0.00 H new ATOM 0 HD23 LEU S 48 6.814 5.937 0.070 1.00 0.00 H new ATOM 773 N ARG S 49 5.849 4.727 5.724 1.00 0.00 N ATOM 774 CA ARG S 49 5.667 3.463 6.448 1.00 0.00 C ATOM 775 C ARG S 49 4.192 3.205 6.847 1.00 0.00 C ATOM 776 O ARG S 49 3.693 2.088 6.815 1.00 0.00 O ATOM 777 CB ARG S 49 6.567 3.434 7.695 1.00 0.00 C ATOM 778 CG ARG S 49 6.919 1.997 8.116 1.00 0.00 C ATOM 779 CD ARG S 49 8.262 1.533 7.532 1.00 0.00 C ATOM 780 NE ARG S 49 9.377 2.075 8.306 1.00 0.00 N ATOM 781 CZ ARG S 49 9.836 1.478 9.431 1.00 0.00 C ATOM 782 NH1 ARG S 49 9.281 0.345 9.858 1.00 0.00 N ATOM 783 NH2 ARG S 49 10.842 2.032 10.105 1.00 0.00 N ATOM 0 H ARG S 49 6.563 5.351 6.101 1.00 0.00 H new ATOM 0 HA ARG S 49 5.955 2.662 5.767 1.00 0.00 H new ATOM 0 HB2 ARG S 49 7.484 3.988 7.494 1.00 0.00 H new ATOM 0 HB3 ARG S 49 6.063 3.940 8.518 1.00 0.00 H new ATOM 0 HG2 ARG S 49 6.958 1.938 9.204 1.00 0.00 H new ATOM 0 HG3 ARG S 49 6.129 1.321 7.789 1.00 0.00 H new ATOM 0 HD2 ARG S 49 8.308 0.444 7.533 1.00 0.00 H new ATOM 0 HD3 ARG S 49 8.343 1.855 6.494 1.00 0.00 H new ATOM 0 HE ARG S 49 9.825 2.934 7.987 1.00 0.00 H new ATOM 0 HH11 ARG S 49 8.510 -0.073 9.337 1.00 0.00 H new ATOM 0 HH12 ARG S 49 9.627 -0.105 10.706 1.00 0.00 H new ATOM 0 HH21 ARG S 49 11.261 2.900 9.773 1.00 0.00 H new ATOM 0 HH22 ARG S 49 11.193 1.588 10.953 1.00 0.00 H new ATOM 797 N SER S 50 3.538 4.323 7.195 1.00 0.00 N ATOM 798 CA SER S 50 2.130 4.360 7.555 1.00 0.00 C ATOM 799 C SER S 50 1.235 3.833 6.418 1.00 0.00 C ATOM 800 O SER S 50 0.354 3.012 6.632 1.00 0.00 O ATOM 801 CB SER S 50 1.834 5.831 7.858 1.00 0.00 C ATOM 802 OG SER S 50 2.573 6.609 6.916 1.00 0.00 O ATOM 0 H SER S 50 3.988 5.237 7.232 1.00 0.00 H new ATOM 0 HA SER S 50 1.920 3.717 8.409 1.00 0.00 H new ATOM 0 HB2 SER S 50 0.767 6.035 7.773 1.00 0.00 H new ATOM 0 HB3 SER S 50 2.126 6.081 8.878 1.00 0.00 H new ATOM 0 HG SER S 50 2.408 7.561 7.077 1.00 0.00 H new ATOM 808 N TRP S 51 1.518 4.341 5.202 1.00 0.00 N ATOM 809 CA TRP S 51 0.769 3.935 4.012 1.00 0.00 C ATOM 810 C TRP S 51 0.864 2.413 3.813 1.00 0.00 C ATOM 811 O TRP S 51 -0.147 1.728 3.701 1.00 0.00 O ATOM 812 CB TRP S 51 1.272 4.712 2.779 1.00 0.00 C ATOM 813 CG TRP S 51 0.597 4.248 1.501 1.00 0.00 C ATOM 814 CD1 TRP S 51 1.212 3.536 0.467 1.00 0.00 C ATOM 815 CD2 TRP S 51 -0.789 4.393 1.114 1.00 0.00 C ATOM 816 NE1 TRP S 51 0.315 3.258 -0.512 1.00 0.00 N ATOM 817 CE2 TRP S 51 -0.921 3.802 -0.178 1.00 0.00 C ATOM 818 CE3 TRP S 51 -1.858 5.028 1.699 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -2.141 3.774 -0.813 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -3.097 5.010 1.048 1.00 0.00 C ATOM 821 CH2 TRP S 51 -3.229 4.416 -0.213 1.00 0.00 C ATOM 0 H TRP S 51 2.253 5.026 5.026 1.00 0.00 H new ATOM 0 HA TRP S 51 -0.285 4.179 4.148 1.00 0.00 H new ATOM 0 HB2 TRP S 51 1.087 5.777 2.921 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.351 4.586 2.686 1.00 0.00 H new ATOM 0 HD1 TRP S 51 2.253 3.248 0.450 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.516 2.731 -1.362 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -1.744 5.533 2.647 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -2.257 3.265 -1.759 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -3.958 5.458 1.522 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -4.178 4.454 -0.726 1.00 0.00 H new ATOM 832 N PHE S 52 2.128 1.923 3.811 1.00 0.00 N ATOM 833 CA PHE S 52 2.328 0.476 3.669 1.00 0.00 C ATOM 834 C PHE S 52 1.540 -0.270 4.756 1.00 0.00 C ATOM 835 O PHE S 52 0.781 -1.191 4.485 1.00 0.00 O ATOM 836 CB PHE S 52 3.821 0.087 3.750 1.00 0.00 C ATOM 837 CG PHE S 52 4.058 -1.400 3.562 1.00 0.00 C ATOM 838 CD1 PHE S 52 3.795 -2.308 4.589 1.00 0.00 C ATOM 839 CD2 PHE S 52 4.562 -1.897 2.361 1.00 0.00 C ATOM 840 CE1 PHE S 52 3.998 -3.669 4.414 1.00 0.00 C ATOM 841 CE2 PHE S 52 4.801 -3.255 2.193 1.00 0.00 C ATOM 842 CZ PHE S 52 4.509 -4.143 3.217 1.00 0.00 C ATOM 0 H PHE S 52 2.977 2.480 3.901 1.00 0.00 H new ATOM 0 HA PHE S 52 1.963 0.190 2.683 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.376 0.637 2.989 1.00 0.00 H new ATOM 0 HB3 PHE S 52 4.218 0.393 4.718 1.00 0.00 H new ATOM 0 HD1 PHE S 52 3.427 -1.944 5.537 1.00 0.00 H new ATOM 0 HD2 PHE S 52 4.770 -1.216 1.549 1.00 0.00 H new ATOM 0 HE1 PHE S 52 3.758 -4.358 5.210 1.00 0.00 H new ATOM 0 HE2 PHE S 52 5.215 -3.619 1.264 1.00 0.00 H new ATOM 0 HZ PHE S 52 4.679 -5.201 3.082 1.00 0.00 H new ATOM 852 N ARG S 53 1.791 0.178 6.003 1.00 0.00 N ATOM 853 CA ARG S 53 1.277 -0.543 7.158 1.00 0.00 C ATOM 854 C ARG S 53 -0.244 -0.662 7.081 1.00 0.00 C ATOM 855 O ARG S 53 -0.795 -1.744 7.200 1.00 0.00 O ATOM 856 CB ARG S 53 1.754 0.110 8.466 1.00 0.00 C ATOM 857 CG ARG S 53 1.417 -0.711 9.728 1.00 0.00 C ATOM 858 CD ARG S 53 0.049 -0.381 10.342 1.00 0.00 C ATOM 859 NE ARG S 53 -0.219 -1.275 11.466 1.00 0.00 N ATOM 860 CZ ARG S 53 -1.193 -1.038 12.377 1.00 0.00 C ATOM 861 NH1 ARG S 53 -1.932 0.066 12.296 1.00 0.00 N ATOM 862 NH2 ARG S 53 -1.408 -1.916 13.355 1.00 0.00 N ATOM 0 H ARG S 53 2.333 1.014 6.221 1.00 0.00 H new ATOM 0 HA ARG S 53 1.677 -1.557 7.150 1.00 0.00 H new ATOM 0 HB2 ARG S 53 2.833 0.257 8.416 1.00 0.00 H new ATOM 0 HB3 ARG S 53 1.302 1.098 8.555 1.00 0.00 H new ATOM 0 HG2 ARG S 53 1.445 -1.771 9.477 1.00 0.00 H new ATOM 0 HG3 ARG S 53 2.190 -0.540 10.477 1.00 0.00 H new ATOM 0 HD2 ARG S 53 0.032 0.656 10.678 1.00 0.00 H new ATOM 0 HD3 ARG S 53 -0.732 -0.485 9.589 1.00 0.00 H new ATOM 0 HE ARG S 53 0.352 -2.114 11.569 1.00 0.00 H new ATOM 0 HH11 ARG S 53 -1.766 0.737 11.546 1.00 0.00 H new ATOM 0 HH12 ARG S 53 -2.665 0.241 12.984 1.00 0.00 H new ATOM 0 HH21 ARG S 53 -0.841 -2.761 13.415 1.00 0.00 H new ATOM 0 HH22 ARG S 53 -2.140 -1.743 14.044 1.00 0.00 H new ATOM 876 N GLU S 54 -0.889 0.493 6.841 1.00 0.00 N ATOM 877 CA GLU S 54 -2.343 0.517 6.716 1.00 0.00 C ATOM 878 C GLU S 54 -2.787 -0.456 5.603 1.00 0.00 C ATOM 879 O GLU S 54 -3.720 -1.243 5.741 1.00 0.00 O ATOM 880 CB GLU S 54 -2.816 1.955 6.410 1.00 0.00 C ATOM 881 CG GLU S 54 -4.253 2.279 6.875 1.00 0.00 C ATOM 882 CD GLU S 54 -5.262 1.166 6.572 1.00 0.00 C ATOM 883 OE1 GLU S 54 -5.840 0.541 7.404 1.00 0.00 O ATOM 884 OE2 GLU S 54 -5.391 0.948 5.248 1.00 0.00 O ATOM 0 H GLU S 54 -0.433 1.399 6.733 1.00 0.00 H new ATOM 0 HA GLU S 54 -2.796 0.197 7.654 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -2.129 2.656 6.884 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -2.751 2.122 5.335 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -4.245 2.468 7.948 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -4.583 3.199 6.392 1.00 0.00 H new ATOM 892 N ARG S 55 -2.045 -0.352 4.487 1.00 0.00 N ATOM 893 CA ARG S 55 -2.375 -1.181 3.340 1.00 0.00 C ATOM 894 C ARG S 55 -2.264 -2.665 3.670 1.00 0.00 C ATOM 895 O ARG S 55 -3.031 -3.463 3.156 1.00 0.00 O ATOM 896 CB ARG S 55 -1.525 -0.798 2.115 1.00 0.00 C ATOM 897 CG ARG S 55 -2.358 -0.001 1.109 1.00 0.00 C ATOM 898 CD ARG S 55 -2.948 1.294 1.703 1.00 0.00 C ATOM 899 NE ARG S 55 -4.390 1.444 1.502 1.00 0.00 N ATOM 900 CZ ARG S 55 -5.007 1.396 0.297 1.00 0.00 C ATOM 901 NH1 ARG S 55 -4.323 1.085 -0.799 1.00 0.00 N ATOM 902 NH2 ARG S 55 -6.309 1.654 0.213 1.00 0.00 N ATOM 0 H ARG S 55 -1.248 0.273 4.365 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.417 -0.992 3.083 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -0.666 -0.207 2.432 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.135 -1.698 1.640 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -1.736 0.251 0.250 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -3.170 -0.628 0.741 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -2.737 1.319 2.772 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -2.440 2.149 1.258 1.00 0.00 H new ATOM 0 HE ARG S 55 -4.971 1.595 2.327 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -3.326 0.880 -0.737 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -4.795 1.051 -1.702 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -6.838 1.887 1.053 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -6.778 1.619 -0.692 1.00 0.00 H new ATOM 916 N LEU S 56 -1.308 -3.000 4.553 1.00 0.00 N ATOM 917 CA LEU S 56 -1.127 -4.393 4.940 1.00 0.00 C ATOM 918 C LEU S 56 -2.457 -5.004 5.424 1.00 0.00 C ATOM 919 O LEU S 56 -2.826 -6.103 5.032 1.00 0.00 O ATOM 920 CB LEU S 56 0.057 -4.533 5.925 1.00 0.00 C ATOM 921 CG LEU S 56 -0.278 -4.709 7.425 1.00 0.00 C ATOM 922 CD1 LEU S 56 -0.844 -6.103 7.736 1.00 0.00 C ATOM 923 CD2 LEU S 56 0.956 -4.435 8.294 1.00 0.00 C ATOM 0 H LEU S 56 -0.669 -2.340 4.997 1.00 0.00 H new ATOM 0 HA LEU S 56 -0.846 -4.988 4.071 1.00 0.00 H new ATOM 0 HB2 LEU S 56 0.656 -5.388 5.612 1.00 0.00 H new ATOM 0 HB3 LEU S 56 0.686 -3.649 5.822 1.00 0.00 H new ATOM 0 HG LEU S 56 -1.052 -3.980 7.663 1.00 0.00 H new ATOM 0 HD11 LEU S 56 -1.063 -6.177 8.801 1.00 0.00 H new ATOM 0 HD12 LEU S 56 -1.759 -6.260 7.165 1.00 0.00 H new ATOM 0 HD13 LEU S 56 -0.111 -6.862 7.463 1.00 0.00 H new ATOM 0 HD21 LEU S 56 0.697 -4.565 9.345 1.00 0.00 H new ATOM 0 HD22 LEU S 56 1.751 -5.132 8.027 1.00 0.00 H new ATOM 0 HD23 LEU S 56 1.298 -3.414 8.128 1.00 0.00 H new ATOM 935 N ILE S 57 -3.175 -4.213 6.253 1.00 0.00 N ATOM 936 CA ILE S 57 -4.454 -4.691 6.780 1.00 0.00 C ATOM 937 C ILE S 57 -5.431 -4.921 5.618 1.00 0.00 C ATOM 938 O ILE S 57 -6.008 -5.990 5.451 1.00 0.00 O ATOM 939 CB ILE S 57 -5.011 -3.710 7.838 1.00 0.00 C ATOM 940 CG1 ILE S 57 -4.047 -3.579 9.039 1.00 0.00 C ATOM 941 CG2 ILE S 57 -6.411 -4.121 8.326 1.00 0.00 C ATOM 942 CD1 ILE S 57 -3.274 -2.260 9.033 1.00 0.00 C ATOM 0 H ILE S 57 -2.898 -3.279 6.557 1.00 0.00 H new ATOM 0 HA ILE S 57 -4.310 -5.644 7.289 1.00 0.00 H new ATOM 0 HB ILE S 57 -5.099 -2.739 7.350 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -4.615 -3.659 9.966 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -3.341 -4.409 9.025 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -6.763 -3.404 9.068 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -7.100 -4.137 7.482 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -6.363 -5.113 8.775 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -2.613 -2.222 9.899 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -2.682 -2.189 8.120 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -3.976 -1.427 9.076 1.00 0.00 H new ATOM 954 N ALA S 58 -5.534 -3.860 4.794 1.00 0.00 N ATOM 955 CA ALA S 58 -6.434 -3.920 3.645 1.00 0.00 C ATOM 956 C ALA S 58 -6.114 -5.124 2.733 1.00 0.00 C ATOM 957 O ALA S 58 -6.981 -5.727 2.121 1.00 0.00 O ATOM 958 CB ALA S 58 -6.331 -2.607 2.854 1.00 0.00 C ATOM 0 H ALA S 58 -5.022 -2.984 4.902 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.453 -4.053 4.010 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -7.001 -2.646 1.995 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -6.613 -1.772 3.496 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.306 -2.470 2.509 1.00 0.00 H new ATOM 964 N HIS S 59 -4.806 -5.424 2.684 1.00 0.00 N ATOM 965 CA HIS S 59 -4.268 -6.446 1.804 1.00 0.00 C ATOM 966 C HIS S 59 -4.488 -7.843 2.371 1.00 0.00 C ATOM 967 O HIS S 59 -4.606 -8.797 1.619 1.00 0.00 O ATOM 968 CB HIS S 59 -2.775 -6.209 1.573 1.00 0.00 C ATOM 969 CG HIS S 59 -2.552 -4.998 0.693 1.00 0.00 C ATOM 970 ND1 HIS S 59 -1.347 -4.695 0.184 1.00 0.00 N ATOM 971 CD2 HIS S 59 -3.466 -4.013 0.264 1.00 0.00 C ATOM 972 CE1 HIS S 59 -1.518 -3.571 -0.528 1.00 0.00 C ATOM 973 NE2 HIS S 59 -2.785 -3.129 -0.499 1.00 0.00 N ATOM 0 H HIS S 59 -4.102 -4.959 3.257 1.00 0.00 H new ATOM 0 HA HIS S 59 -4.798 -6.379 0.854 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.273 -6.066 2.530 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.330 -7.089 1.108 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -4.519 -3.972 0.502 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -0.723 -3.076 -1.066 1.00 0.00 H new ATOM 0 HE2 HIS S 59 -3.157 -2.298 -0.958 1.00 0.00 H new ATOM 982 N ARG S 60 -4.566 -7.923 3.714 1.00 0.00 N ATOM 983 CA ARG S 60 -4.982 -9.189 4.310 1.00 0.00 C ATOM 984 C ARG S 60 -6.422 -9.506 3.888 1.00 0.00 C ATOM 985 O ARG S 60 -6.749 -10.606 3.467 1.00 0.00 O ATOM 986 CB ARG S 60 -4.868 -9.145 5.841 1.00 0.00 C ATOM 987 CG ARG S 60 -3.414 -9.106 6.323 1.00 0.00 C ATOM 988 CD ARG S 60 -3.319 -9.141 7.849 1.00 0.00 C ATOM 989 NE ARG S 60 -1.928 -8.978 8.254 1.00 0.00 N ATOM 990 CZ ARG S 60 -1.532 -9.084 9.542 1.00 0.00 C ATOM 991 NH1 ARG S 60 -2.417 -9.396 10.485 1.00 0.00 N ATOM 992 NH2 ARG S 60 -0.257 -8.873 9.858 1.00 0.00 N ATOM 0 H ARG S 60 -4.358 -7.168 4.368 1.00 0.00 H new ATOM 0 HA ARG S 60 -4.319 -9.977 3.952 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -5.395 -8.267 6.216 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -5.364 -10.019 6.264 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -2.870 -9.953 5.906 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -2.932 -8.203 5.950 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -3.930 -8.348 8.280 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -3.710 -10.086 8.227 1.00 0.00 H new ATOM 0 HE ARG S 60 -1.228 -8.777 7.540 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -3.393 -9.555 10.236 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -2.119 -9.476 11.457 1.00 0.00 H new ATOM 0 HH21 ARG S 60 0.416 -8.633 9.130 1.00 0.00 H new ATOM 0 HH22 ARG S 60 0.048 -8.952 10.828 1.00 0.00 H new ATOM 1006 N LEU S 61 -7.254 -8.452 3.985 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.642 -8.624 3.566 1.00 0.00 C ATOM 1008 C LEU S 61 -8.724 -8.874 2.042 1.00 0.00 C ATOM 1009 O LEU S 61 -9.542 -9.648 1.567 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.503 -7.437 4.031 1.00 0.00 C ATOM 1011 CG LEU S 61 -9.940 -7.513 5.513 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -10.838 -8.728 5.796 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -8.769 -7.462 6.504 1.00 0.00 C ATOM 0 H LEU S 61 -7.003 -7.526 4.330 1.00 0.00 H new ATOM 0 HA LEU S 61 -9.054 -9.510 4.049 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -8.944 -6.514 3.876 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -10.393 -7.380 3.404 1.00 0.00 H new ATOM 0 HG LEU S 61 -10.528 -6.610 5.677 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -11.118 -8.736 6.850 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -11.737 -8.667 5.182 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -10.297 -9.644 5.557 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -9.152 -7.520 7.523 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -8.099 -8.302 6.320 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -8.223 -6.528 6.374 1.00 0.00 H new ATOM 1025 N ALA S 62 -7.794 -8.234 1.313 1.00 0.00 N ATOM 1026 CA ALA S 62 -7.740 -8.430 -0.131 1.00 0.00 C ATOM 1027 C ALA S 62 -7.334 -9.867 -0.510 1.00 0.00 C ATOM 1028 O ALA S 62 -7.843 -10.439 -1.463 1.00 0.00 O ATOM 1029 CB ALA S 62 -6.798 -7.408 -0.775 1.00 0.00 C ATOM 0 H ALA S 62 -7.093 -7.597 1.692 1.00 0.00 H new ATOM 0 HA ALA S 62 -8.747 -8.273 -0.518 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -6.769 -7.568 -1.853 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.158 -6.400 -0.567 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -5.796 -7.527 -0.364 1.00 0.00 H new ATOM 1035 N SER S 63 -6.381 -10.423 0.260 1.00 0.00 N ATOM 1036 CA SER S 63 -5.762 -11.681 -0.148 1.00 0.00 C ATOM 1037 C SER S 63 -6.658 -12.899 0.121 1.00 0.00 C ATOM 1038 O SER S 63 -6.470 -13.963 -0.471 1.00 0.00 O ATOM 1039 CB SER S 63 -4.426 -11.826 0.572 1.00 0.00 C ATOM 1040 OG SER S 63 -4.634 -11.936 1.971 1.00 0.00 O ATOM 0 H SER S 63 -6.037 -10.032 1.137 1.00 0.00 H new ATOM 0 HA SER S 63 -5.610 -11.650 -1.227 1.00 0.00 H new ATOM 0 HB2 SER S 63 -3.900 -12.707 0.205 1.00 0.00 H new ATOM 0 HB3 SER S 63 -3.793 -10.965 0.357 1.00 0.00 H new ATOM 0 HG SER S 63 -5.453 -11.458 2.219 1.00 0.00 H new ATOM 1046 N VAL S 64 -7.634 -12.654 1.027 1.00 0.00 N ATOM 1047 CA VAL S 64 -8.763 -13.560 1.215 1.00 0.00 C ATOM 1048 C VAL S 64 -9.868 -13.240 0.190 1.00 0.00 C ATOM 1049 O VAL S 64 -10.405 -14.130 -0.455 1.00 0.00 O ATOM 1050 CB VAL S 64 -9.269 -13.538 2.679 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -9.688 -12.152 3.180 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -10.407 -14.541 2.914 1.00 0.00 C ATOM 0 H VAL S 64 -7.651 -11.834 1.633 1.00 0.00 H new ATOM 0 HA VAL S 64 -8.435 -14.583 1.032 1.00 0.00 H new ATOM 0 HB VAL S 64 -8.400 -13.837 3.266 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -10.029 -12.226 4.213 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -8.837 -11.473 3.127 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -10.497 -11.769 2.557 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -10.729 -14.489 3.954 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -11.246 -14.298 2.262 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -10.055 -15.549 2.693 1.00 0.00 H new ATOM 1062 N ASN S 65 -10.180 -11.930 0.050 1.00 0.00 N ATOM 1063 CA ASN S 65 -11.311 -11.564 -0.807 1.00 0.00 C ATOM 1064 C ASN S 65 -10.991 -11.707 -2.302 1.00 0.00 C ATOM 1065 O ASN S 65 -11.875 -11.526 -3.124 1.00 0.00 O ATOM 1066 CB ASN S 65 -11.937 -10.185 -0.450 1.00 0.00 C ATOM 1067 CG ASN S 65 -11.397 -8.904 -1.137 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -11.019 -7.946 -0.481 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -11.447 -8.875 -2.475 1.00 0.00 N ATOM 0 H ASN S 65 -9.691 -11.154 0.495 1.00 0.00 H new ATOM 0 HA ASN S 65 -12.089 -12.296 -0.592 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -13.004 -10.245 -0.663 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -11.834 -10.047 0.626 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -11.164 -8.034 -2.978 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -11.768 -9.694 -2.991 1.00 0.00 H new