USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=7 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+ -145:sc= -1.91! (180deg=-3.47!) USER MOD Single : S 17 ASN : amide:sc=-0.00179 X(o=-0.0018,f=0) USER MOD Single : S 28 LYS NZ :NH3+ -111:sc= -0.0047 (180deg=-0.363) USER MOD Single : S 31 TYR OH : rot 180:sc= 0 USER MOD Single : S 32 ASN : amide:sc= -0.16 X(o=-0.16,f=-0.016) USER MOD Single : S 33 MET CE :methyl -138:sc= -0.0709 (180deg=-1.92!) USER MOD Single : S 44 GLN : amide:sc= -1.98! C(o=-2!,f=-6.7!) USER MOD Single : S 47 HIS : no HD1:sc= -0.628 X(o=-0.63,f=-0.81) USER MOD Single : S 50 SER OG : rot 180:sc= 0 USER MOD Single : S 59 HIS : no HE2:sc= -3.27! C(o=-3.3!,f=-8.3!) USER MOD Single : S 63 SER OG : rot 151:sc= 0.452 USER MOD Single : S 65 ASN : amide:sc= -0.0725 X(o=-0.072,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 2.778 8.765 -7.425 1.00 0.00 N ATOM 206 CA MET S 13 2.215 7.473 -7.830 1.00 0.00 C ATOM 207 C MET S 13 2.931 6.287 -7.142 1.00 0.00 C ATOM 208 O MET S 13 2.359 5.218 -6.952 1.00 0.00 O ATOM 209 CB MET S 13 2.260 7.333 -9.356 1.00 0.00 C ATOM 210 CG MET S 13 1.290 8.285 -10.065 1.00 0.00 C ATOM 211 SD MET S 13 -0.333 7.515 -10.238 1.00 0.00 S ATOM 212 CE MET S 13 -0.783 8.136 -11.871 1.00 0.00 C ATOM 0 HA MET S 13 1.175 7.446 -7.504 1.00 0.00 H new ATOM 0 HB2 MET S 13 3.274 7.527 -9.705 1.00 0.00 H new ATOM 0 HB3 MET S 13 2.020 6.306 -9.630 1.00 0.00 H new ATOM 0 HG2 MET S 13 1.201 9.212 -9.499 1.00 0.00 H new ATOM 0 HG3 MET S 13 1.682 8.548 -11.048 1.00 0.00 H new ATOM 0 HE1 MET S 13 -1.768 7.758 -12.145 1.00 0.00 H new ATOM 0 HE2 MET S 13 -0.805 9.226 -11.853 1.00 0.00 H new ATOM 0 HE3 MET S 13 -0.049 7.800 -12.603 1.00 0.00 H new ATOM 222 N ASP S 14 4.182 6.530 -6.701 1.00 0.00 N ATOM 223 CA ASP S 14 4.893 5.492 -5.940 1.00 0.00 C ATOM 224 C ASP S 14 4.096 5.004 -4.702 1.00 0.00 C ATOM 225 O ASP S 14 4.321 3.917 -4.189 1.00 0.00 O ATOM 226 CB ASP S 14 6.271 5.999 -5.471 1.00 0.00 C ATOM 227 CG ASP S 14 7.263 6.151 -6.629 1.00 0.00 C ATOM 228 OD1 ASP S 14 7.126 5.669 -7.708 1.00 0.00 O ATOM 229 OD2 ASP S 14 8.327 6.896 -6.272 1.00 0.00 O ATOM 0 H ASP S 14 4.699 7.396 -6.851 1.00 0.00 H new ATOM 0 HA ASP S 14 5.014 4.651 -6.623 1.00 0.00 H new ATOM 0 HB2 ASP S 14 6.151 6.960 -4.971 1.00 0.00 H new ATOM 0 HB3 ASP S 14 6.679 5.306 -4.735 1.00 0.00 H new ATOM 235 N LYS S 15 3.179 5.869 -4.206 1.00 0.00 N ATOM 236 CA LYS S 15 2.370 5.452 -3.055 1.00 0.00 C ATOM 237 C LYS S 15 1.419 4.289 -3.442 1.00 0.00 C ATOM 238 O LYS S 15 1.156 3.381 -2.659 1.00 0.00 O ATOM 239 CB LYS S 15 1.571 6.644 -2.500 1.00 0.00 C ATOM 240 CG LYS S 15 2.383 7.932 -2.258 1.00 0.00 C ATOM 241 CD LYS S 15 3.495 7.842 -1.206 1.00 0.00 C ATOM 242 CE LYS S 15 4.895 8.078 -1.796 1.00 0.00 C ATOM 243 NZ LYS S 15 5.411 6.892 -2.469 1.00 0.00 N ATOM 0 H LYS S 15 2.993 6.805 -4.565 1.00 0.00 H new ATOM 0 HA LYS S 15 3.043 5.094 -2.276 1.00 0.00 H new ATOM 0 HB2 LYS S 15 0.761 6.871 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS S 15 1.110 6.344 -1.559 1.00 0.00 H new ATOM 0 HG2 LYS S 15 2.830 8.238 -3.204 1.00 0.00 H new ATOM 0 HG3 LYS S 15 1.693 8.722 -1.961 1.00 0.00 H new ATOM 0 HD2 LYS S 15 3.308 8.576 -0.422 1.00 0.00 H new ATOM 0 HD3 LYS S 15 3.465 6.859 -0.736 1.00 0.00 H new ATOM 0 HE2 LYS S 15 4.856 8.907 -2.502 1.00 0.00 H new ATOM 0 HE3 LYS S 15 5.580 8.370 -1.000 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 6.440 6.834 -2.330 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 4.959 6.043 -2.072 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 5.202 6.952 -3.486 1.00 0.00 H new ATOM 257 N VAL S 16 0.943 4.347 -4.699 1.00 0.00 N ATOM 258 CA VAL S 16 0.125 3.254 -5.224 1.00 0.00 C ATOM 259 C VAL S 16 0.981 1.980 -5.328 1.00 0.00 C ATOM 260 O VAL S 16 0.549 0.886 -4.984 1.00 0.00 O ATOM 261 CB VAL S 16 -0.495 3.672 -6.576 1.00 0.00 C ATOM 262 CG1 VAL S 16 -1.073 2.493 -7.376 1.00 0.00 C ATOM 263 CG2 VAL S 16 -1.573 4.746 -6.361 1.00 0.00 C ATOM 0 H VAL S 16 1.107 5.116 -5.348 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.702 3.034 -4.548 1.00 0.00 H new ATOM 0 HB VAL S 16 0.321 4.080 -7.173 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -1.491 2.860 -8.313 1.00 0.00 H new ATOM 0 HG12 VAL S 16 -0.281 1.775 -7.589 1.00 0.00 H new ATOM 0 HG13 VAL S 16 -1.857 2.008 -6.794 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -2.000 5.030 -7.323 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -2.359 4.349 -5.718 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -1.126 5.621 -5.890 1.00 0.00 H new ATOM 273 N ASN S 17 2.231 2.182 -5.782 1.00 0.00 N ATOM 274 CA ASN S 17 3.128 1.033 -5.925 1.00 0.00 C ATOM 275 C ASN S 17 3.252 0.231 -4.605 1.00 0.00 C ATOM 276 O ASN S 17 3.190 -0.993 -4.591 1.00 0.00 O ATOM 277 CB ASN S 17 4.496 1.501 -6.442 1.00 0.00 C ATOM 278 CG ASN S 17 5.374 0.302 -6.817 1.00 0.00 C ATOM 279 OD1 ASN S 17 6.334 -0.025 -6.138 1.00 0.00 O ATOM 280 ND2 ASN S 17 4.984 -0.333 -7.929 1.00 0.00 N ATOM 0 H ASN S 17 2.625 3.086 -6.044 1.00 0.00 H new ATOM 0 HA ASN S 17 2.699 0.349 -6.658 1.00 0.00 H new ATOM 0 HB2 ASN S 17 4.361 2.145 -7.311 1.00 0.00 H new ATOM 0 HB3 ASN S 17 4.994 2.098 -5.678 1.00 0.00 H new ATOM 0 HD21 ASN S 17 5.501 -1.148 -8.259 1.00 0.00 H new ATOM 0 HD22 ASN S 17 4.170 -0.002 -8.446 1.00 0.00 H new ATOM 287 N VAL S 18 3.357 1.001 -3.501 1.00 0.00 N ATOM 288 CA VAL S 18 3.354 0.400 -2.163 1.00 0.00 C ATOM 289 C VAL S 18 2.136 -0.534 -1.940 1.00 0.00 C ATOM 290 O VAL S 18 2.262 -1.624 -1.388 1.00 0.00 O ATOM 291 CB VAL S 18 3.452 1.519 -1.097 1.00 0.00 C ATOM 292 CG1 VAL S 18 2.837 1.129 0.259 1.00 0.00 C ATOM 293 CG2 VAL S 18 4.906 1.985 -0.933 1.00 0.00 C ATOM 0 H VAL S 18 3.443 2.017 -3.514 1.00 0.00 H new ATOM 0 HA VAL S 18 4.228 -0.244 -2.066 1.00 0.00 H new ATOM 0 HB VAL S 18 2.853 2.351 -1.467 1.00 0.00 H new ATOM 0 HG11 VAL S 18 2.941 1.959 0.958 1.00 0.00 H new ATOM 0 HG12 VAL S 18 1.780 0.896 0.126 1.00 0.00 H new ATOM 0 HG13 VAL S 18 3.354 0.255 0.655 1.00 0.00 H new ATOM 0 HG21 VAL S 18 4.953 2.771 -0.180 1.00 0.00 H new ATOM 0 HG22 VAL S 18 5.524 1.144 -0.619 1.00 0.00 H new ATOM 0 HG23 VAL S 18 5.274 2.371 -1.884 1.00 0.00 H new ATOM 303 N ASP S 19 0.956 -0.061 -2.381 1.00 0.00 N ATOM 304 CA ASP S 19 -0.260 -0.862 -2.216 1.00 0.00 C ATOM 305 C ASP S 19 -0.103 -2.241 -2.880 1.00 0.00 C ATOM 306 O ASP S 19 -0.398 -3.281 -2.285 1.00 0.00 O ATOM 307 CB ASP S 19 -1.470 -0.094 -2.794 1.00 0.00 C ATOM 308 CG ASP S 19 -2.737 -0.953 -2.835 1.00 0.00 C ATOM 309 OD1 ASP S 19 -2.992 -1.768 -3.666 1.00 0.00 O ATOM 310 OD2 ASP S 19 -3.502 -0.776 -1.745 1.00 0.00 O ATOM 0 H ASP S 19 0.824 0.841 -2.839 1.00 0.00 H new ATOM 0 HA ASP S 19 -0.432 -1.032 -1.153 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -1.655 0.795 -2.191 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -1.233 0.248 -3.801 1.00 0.00 H new ATOM 316 N LEU S 20 0.367 -2.187 -4.131 1.00 0.00 N ATOM 317 CA LEU S 20 0.532 -3.421 -4.889 1.00 0.00 C ATOM 318 C LEU S 20 1.570 -4.338 -4.215 1.00 0.00 C ATOM 319 O LEU S 20 1.370 -5.541 -4.085 1.00 0.00 O ATOM 320 CB LEU S 20 0.909 -3.097 -6.344 1.00 0.00 C ATOM 321 CG LEU S 20 -0.288 -2.716 -7.239 1.00 0.00 C ATOM 322 CD1 LEU S 20 -1.278 -3.880 -7.397 1.00 0.00 C ATOM 323 CD2 LEU S 20 -1.009 -1.437 -6.790 1.00 0.00 C ATOM 0 H LEU S 20 0.630 -1.333 -4.622 1.00 0.00 H new ATOM 0 HA LEU S 20 -0.414 -3.963 -4.902 1.00 0.00 H new ATOM 0 HB2 LEU S 20 1.626 -2.276 -6.347 1.00 0.00 H new ATOM 0 HB3 LEU S 20 1.412 -3.961 -6.778 1.00 0.00 H new ATOM 0 HG LEU S 20 0.141 -2.498 -8.217 1.00 0.00 H new ATOM 0 HD11 LEU S 20 -2.106 -3.570 -8.034 1.00 0.00 H new ATOM 0 HD12 LEU S 20 -0.770 -4.731 -7.851 1.00 0.00 H new ATOM 0 HD13 LEU S 20 -1.662 -4.167 -6.418 1.00 0.00 H new ATOM 0 HD21 LEU S 20 -1.839 -1.231 -7.466 1.00 0.00 H new ATOM 0 HD22 LEU S 20 -1.390 -1.570 -5.777 1.00 0.00 H new ATOM 0 HD23 LEU S 20 -0.311 -0.600 -6.808 1.00 0.00 H new ATOM 335 N ALA S 21 2.660 -3.696 -3.752 1.00 0.00 N ATOM 336 CA ALA S 21 3.707 -4.433 -3.049 1.00 0.00 C ATOM 337 C ALA S 21 3.135 -5.199 -1.837 1.00 0.00 C ATOM 338 O ALA S 21 3.413 -6.373 -1.627 1.00 0.00 O ATOM 339 CB ALA S 21 4.820 -3.468 -2.623 1.00 0.00 C ATOM 0 H ALA S 21 2.829 -2.695 -3.852 1.00 0.00 H new ATOM 0 HA ALA S 21 4.128 -5.176 -3.727 1.00 0.00 H new ATOM 0 HB1 ALA S 21 5.600 -4.021 -2.099 1.00 0.00 H new ATOM 0 HB2 ALA S 21 5.245 -2.990 -3.506 1.00 0.00 H new ATOM 0 HB3 ALA S 21 4.408 -2.706 -1.961 1.00 0.00 H new ATOM 345 N ALA S 22 2.283 -4.472 -1.085 1.00 0.00 N ATOM 346 CA ALA S 22 1.609 -5.052 0.075 1.00 0.00 C ATOM 347 C ALA S 22 0.812 -6.318 -0.304 1.00 0.00 C ATOM 348 O ALA S 22 0.863 -7.343 0.366 1.00 0.00 O ATOM 349 CB ALA S 22 0.693 -4.004 0.717 1.00 0.00 C ATOM 0 H ALA S 22 2.053 -3.495 -1.264 1.00 0.00 H new ATOM 0 HA ALA S 22 2.368 -5.355 0.796 1.00 0.00 H new ATOM 0 HB1 ALA S 22 0.192 -4.439 1.582 1.00 0.00 H new ATOM 0 HB2 ALA S 22 1.287 -3.147 1.035 1.00 0.00 H new ATOM 0 HB3 ALA S 22 -0.052 -3.679 -0.009 1.00 0.00 H new ATOM 355 N ALA S 23 0.091 -6.194 -1.436 1.00 0.00 N ATOM 356 CA ALA S 23 -0.645 -7.349 -1.952 1.00 0.00 C ATOM 357 C ALA S 23 0.301 -8.515 -2.309 1.00 0.00 C ATOM 358 O ALA S 23 0.002 -9.681 -2.088 1.00 0.00 O ATOM 359 CB ALA S 23 -1.490 -6.939 -3.165 1.00 0.00 C ATOM 0 H ALA S 23 0.007 -5.340 -1.987 1.00 0.00 H new ATOM 0 HA ALA S 23 -1.310 -7.703 -1.164 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -2.033 -7.807 -3.540 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -2.200 -6.167 -2.869 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.838 -6.552 -3.948 1.00 0.00 H new ATOM 365 N GLY S 24 1.478 -8.125 -2.826 1.00 0.00 N ATOM 366 CA GLY S 24 2.537 -9.100 -3.065 1.00 0.00 C ATOM 367 C GLY S 24 2.882 -9.896 -1.795 1.00 0.00 C ATOM 368 O GLY S 24 3.080 -11.102 -1.828 1.00 0.00 O ATOM 0 H GLY S 24 1.710 -7.165 -3.079 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.226 -9.788 -3.851 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.429 -8.587 -3.425 1.00 0.00 H new ATOM 372 N VAL S 25 2.895 -9.174 -0.660 1.00 0.00 N ATOM 373 CA VAL S 25 3.166 -9.857 0.606 1.00 0.00 C ATOM 374 C VAL S 25 2.035 -10.842 0.956 1.00 0.00 C ATOM 375 O VAL S 25 2.270 -11.886 1.537 1.00 0.00 O ATOM 376 CB VAL S 25 3.354 -8.873 1.775 1.00 0.00 C ATOM 377 CG1 VAL S 25 4.093 -9.528 2.957 1.00 0.00 C ATOM 378 CG2 VAL S 25 4.097 -7.610 1.355 1.00 0.00 C ATOM 0 H VAL S 25 2.730 -8.170 -0.596 1.00 0.00 H new ATOM 0 HA VAL S 25 4.099 -10.402 0.464 1.00 0.00 H new ATOM 0 HB VAL S 25 2.350 -8.593 2.093 1.00 0.00 H new ATOM 0 HG11 VAL S 25 4.207 -8.802 3.762 1.00 0.00 H new ATOM 0 HG12 VAL S 25 3.519 -10.382 3.317 1.00 0.00 H new ATOM 0 HG13 VAL S 25 5.077 -9.864 2.630 1.00 0.00 H new ATOM 0 HG21 VAL S 25 4.204 -6.948 2.214 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.084 -7.877 0.977 1.00 0.00 H new ATOM 0 HG23 VAL S 25 3.535 -7.100 0.573 1.00 0.00 H new ATOM 388 N ALA S 26 0.797 -10.478 0.567 1.00 0.00 N ATOM 389 CA ALA S 26 -0.343 -11.367 0.815 1.00 0.00 C ATOM 390 C ALA S 26 -0.213 -12.716 0.064 1.00 0.00 C ATOM 391 O ALA S 26 -0.821 -13.721 0.431 1.00 0.00 O ATOM 392 CB ALA S 26 -1.649 -10.643 0.459 1.00 0.00 C ATOM 0 H ALA S 26 0.570 -9.603 0.095 1.00 0.00 H new ATOM 0 HA ALA S 26 -0.355 -11.615 1.876 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.494 -11.306 0.644 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.748 -9.748 1.073 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.633 -10.361 -0.594 1.00 0.00 H new ATOM 398 N PHE S 27 0.650 -12.706 -0.971 1.00 0.00 N ATOM 399 CA PHE S 27 1.001 -13.935 -1.681 1.00 0.00 C ATOM 400 C PHE S 27 1.837 -14.899 -0.785 1.00 0.00 C ATOM 401 O PHE S 27 2.114 -16.024 -1.164 1.00 0.00 O ATOM 402 CB PHE S 27 1.693 -13.539 -3.001 1.00 0.00 C ATOM 403 CG PHE S 27 1.830 -14.645 -4.015 1.00 0.00 C ATOM 404 CD1 PHE S 27 2.886 -15.547 -3.937 1.00 0.00 C ATOM 405 CD2 PHE S 27 0.924 -14.765 -5.063 1.00 0.00 C ATOM 406 CE1 PHE S 27 3.046 -16.545 -4.888 1.00 0.00 C ATOM 407 CE2 PHE S 27 1.080 -15.762 -6.020 1.00 0.00 C ATOM 408 CZ PHE S 27 2.143 -16.651 -5.934 1.00 0.00 C ATOM 0 H PHE S 27 1.108 -11.866 -1.325 1.00 0.00 H new ATOM 0 HA PHE S 27 0.108 -14.510 -1.926 1.00 0.00 H new ATOM 0 HB2 PHE S 27 1.133 -12.721 -3.454 1.00 0.00 H new ATOM 0 HB3 PHE S 27 2.687 -13.156 -2.770 1.00 0.00 H new ATOM 0 HD1 PHE S 27 3.592 -15.469 -3.124 1.00 0.00 H new ATOM 0 HD2 PHE S 27 0.093 -14.079 -5.134 1.00 0.00 H new ATOM 0 HE1 PHE S 27 3.872 -17.237 -4.813 1.00 0.00 H new ATOM 0 HE2 PHE S 27 0.373 -15.845 -6.832 1.00 0.00 H new ATOM 0 HZ PHE S 27 2.266 -17.423 -6.680 1.00 0.00 H new ATOM 418 N LYS S 28 2.168 -14.449 0.444 1.00 0.00 N ATOM 419 CA LYS S 28 2.911 -15.258 1.416 1.00 0.00 C ATOM 420 C LYS S 28 2.236 -16.599 1.795 1.00 0.00 C ATOM 421 O LYS S 28 2.872 -17.460 2.383 1.00 0.00 O ATOM 422 CB LYS S 28 3.221 -14.436 2.683 1.00 0.00 C ATOM 423 CG LYS S 28 1.977 -13.927 3.441 1.00 0.00 C ATOM 424 CD LYS S 28 1.588 -14.748 4.676 1.00 0.00 C ATOM 425 CE LYS S 28 2.477 -14.506 5.906 1.00 0.00 C ATOM 426 NZ LYS S 28 3.529 -15.510 6.068 1.00 0.00 N ATOM 0 H LYS S 28 1.926 -13.518 0.783 1.00 0.00 H new ATOM 0 HA LYS S 28 3.838 -15.531 0.911 1.00 0.00 H new ATOM 0 HB2 LYS S 28 3.817 -15.048 3.360 1.00 0.00 H new ATOM 0 HB3 LYS S 28 3.835 -13.580 2.403 1.00 0.00 H new ATOM 0 HG2 LYS S 28 2.155 -12.897 3.750 1.00 0.00 H new ATOM 0 HG3 LYS S 28 1.132 -13.912 2.753 1.00 0.00 H new ATOM 0 HD2 LYS S 28 0.555 -14.519 4.939 1.00 0.00 H new ATOM 0 HD3 LYS S 28 1.624 -15.807 4.419 1.00 0.00 H new ATOM 0 HE2 LYS S 28 2.935 -13.520 5.826 1.00 0.00 H new ATOM 0 HE3 LYS S 28 1.853 -14.496 6.800 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 3.326 -16.094 6.904 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 3.564 -16.116 5.223 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 4.446 -15.035 6.192 1.00 0.00 H new ATOM 440 N GLU S 29 0.946 -16.759 1.441 1.00 0.00 N ATOM 441 CA GLU S 29 0.319 -18.082 1.577 1.00 0.00 C ATOM 442 C GLU S 29 0.808 -19.030 0.458 1.00 0.00 C ATOM 443 O GLU S 29 1.029 -20.219 0.643 1.00 0.00 O ATOM 444 CB GLU S 29 -1.214 -17.930 1.531 1.00 0.00 C ATOM 445 CG GLU S 29 -1.851 -17.668 2.906 1.00 0.00 C ATOM 446 CD GLU S 29 -1.259 -16.454 3.626 1.00 0.00 C ATOM 447 OE1 GLU S 29 -0.767 -16.490 4.709 1.00 0.00 O ATOM 448 OE2 GLU S 29 -1.338 -15.327 2.888 1.00 0.00 O ATOM 0 H GLU S 29 0.342 -16.023 1.075 1.00 0.00 H new ATOM 0 HA GLU S 29 0.604 -18.518 2.535 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -1.469 -17.110 0.860 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -1.647 -18.835 1.106 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -2.923 -17.519 2.780 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -1.723 -18.551 3.532 1.00 0.00 H new ATOM 456 N ARG S 30 0.980 -18.401 -0.712 1.00 0.00 N ATOM 457 CA ARG S 30 1.444 -19.062 -1.923 1.00 0.00 C ATOM 458 C ARG S 30 2.992 -19.030 -2.008 1.00 0.00 C ATOM 459 O ARG S 30 3.576 -19.289 -3.049 1.00 0.00 O ATOM 460 CB ARG S 30 0.776 -18.356 -3.115 1.00 0.00 C ATOM 461 CG ARG S 30 -0.738 -18.627 -3.217 1.00 0.00 C ATOM 462 CD ARG S 30 -1.578 -17.388 -3.564 1.00 0.00 C ATOM 463 NE ARG S 30 -1.656 -16.483 -2.412 1.00 0.00 N ATOM 464 CZ ARG S 30 -2.597 -15.514 -2.292 1.00 0.00 C ATOM 465 NH1 ARG S 30 -3.472 -15.319 -3.276 1.00 0.00 N ATOM 466 NH2 ARG S 30 -2.651 -14.755 -1.193 1.00 0.00 N ATOM 0 H ARG S 30 0.796 -17.406 -0.838 1.00 0.00 H new ATOM 0 HA ARG S 30 1.167 -20.116 -1.925 1.00 0.00 H new ATOM 0 HB2 ARG S 30 0.940 -17.282 -3.030 1.00 0.00 H new ATOM 0 HB3 ARG S 30 1.259 -18.680 -4.037 1.00 0.00 H new ATOM 0 HG2 ARG S 30 -0.909 -19.392 -3.975 1.00 0.00 H new ATOM 0 HG3 ARG S 30 -1.087 -19.035 -2.269 1.00 0.00 H new ATOM 0 HD2 ARG S 30 -1.136 -16.868 -4.414 1.00 0.00 H new ATOM 0 HD3 ARG S 30 -2.581 -17.693 -3.863 1.00 0.00 H new ATOM 0 HE ARG S 30 -0.969 -16.588 -1.665 1.00 0.00 H new ATOM 0 HH11 ARG S 30 -3.433 -15.897 -4.115 1.00 0.00 H new ATOM 0 HH12 ARG S 30 -4.182 -14.591 -3.191 1.00 0.00 H new ATOM 0 HH21 ARG S 30 -1.982 -14.903 -0.438 1.00 0.00 H new ATOM 0 HH22 ARG S 30 -3.362 -14.028 -1.110 1.00 0.00 H new ATOM 480 N TYR S 31 3.620 -18.769 -0.836 1.00 0.00 N ATOM 481 CA TYR S 31 5.080 -18.743 -0.677 1.00 0.00 C ATOM 482 C TYR S 31 5.791 -20.090 -0.919 1.00 0.00 C ATOM 483 O TYR S 31 7.002 -20.209 -0.799 1.00 0.00 O ATOM 484 CB TYR S 31 5.456 -18.230 0.725 1.00 0.00 C ATOM 485 CG TYR S 31 5.398 -19.277 1.820 1.00 0.00 C ATOM 486 CD1 TYR S 31 4.335 -20.175 1.937 1.00 0.00 C ATOM 487 CD2 TYR S 31 6.444 -19.369 2.731 1.00 0.00 C ATOM 488 CE1 TYR S 31 4.329 -21.153 2.922 1.00 0.00 C ATOM 489 CE2 TYR S 31 6.437 -20.337 3.725 1.00 0.00 C ATOM 490 CZ TYR S 31 5.383 -21.231 3.826 1.00 0.00 C ATOM 491 OH TYR S 31 5.419 -22.175 4.834 1.00 0.00 O ATOM 0 H TYR S 31 3.116 -18.570 0.028 1.00 0.00 H new ATOM 0 HA TYR S 31 5.429 -18.068 -1.458 1.00 0.00 H new ATOM 0 HB2 TYR S 31 6.465 -17.818 0.688 1.00 0.00 H new ATOM 0 HB3 TYR S 31 4.787 -17.411 0.989 1.00 0.00 H new ATOM 0 HD1 TYR S 31 3.504 -20.107 1.250 1.00 0.00 H new ATOM 0 HD2 TYR S 31 7.272 -18.679 2.664 1.00 0.00 H new ATOM 0 HE1 TYR S 31 3.508 -21.852 2.986 1.00 0.00 H new ATOM 0 HE2 TYR S 31 7.258 -20.394 4.424 1.00 0.00 H new ATOM 0 HH TYR S 31 6.240 -22.063 5.357 1.00 0.00 H new ATOM 501 N ASN S 32 4.969 -21.089 -1.275 1.00 0.00 N ATOM 502 CA ASN S 32 5.492 -22.345 -1.792 1.00 0.00 C ATOM 503 C ASN S 32 6.253 -22.091 -3.117 1.00 0.00 C ATOM 504 O ASN S 32 7.112 -22.861 -3.523 1.00 0.00 O ATOM 505 CB ASN S 32 4.321 -23.324 -1.991 1.00 0.00 C ATOM 506 CG ASN S 32 3.567 -23.550 -0.669 1.00 0.00 C ATOM 507 OD1 ASN S 32 3.981 -24.320 0.184 1.00 0.00 O ATOM 508 ND2 ASN S 32 2.458 -22.808 -0.526 1.00 0.00 N ATOM 0 H ASN S 32 3.952 -21.045 -1.212 1.00 0.00 H new ATOM 0 HA ASN S 32 6.197 -22.783 -1.086 1.00 0.00 H new ATOM 0 HB2 ASN S 32 3.636 -22.931 -2.743 1.00 0.00 H new ATOM 0 HB3 ASN S 32 4.696 -24.275 -2.368 1.00 0.00 H new ATOM 0 HD21 ASN S 32 1.910 -22.870 0.332 1.00 0.00 H new ATOM 0 HD22 ASN S 32 2.163 -22.182 -1.275 1.00 0.00 H new ATOM 515 N MET S 33 5.885 -20.945 -3.734 1.00 0.00 N ATOM 516 CA MET S 33 6.585 -20.360 -4.871 1.00 0.00 C ATOM 517 C MET S 33 7.293 -19.089 -4.337 1.00 0.00 C ATOM 518 O MET S 33 7.007 -18.642 -3.234 1.00 0.00 O ATOM 519 CB MET S 33 5.559 -20.032 -5.979 1.00 0.00 C ATOM 520 CG MET S 33 4.332 -20.955 -6.015 1.00 0.00 C ATOM 521 SD MET S 33 4.793 -22.693 -6.164 1.00 0.00 S ATOM 522 CE MET S 33 3.289 -23.455 -5.525 1.00 0.00 C ATOM 0 H MET S 33 5.075 -20.400 -3.440 1.00 0.00 H new ATOM 0 HA MET S 33 7.321 -21.036 -5.307 1.00 0.00 H new ATOM 0 HB2 MET S 33 5.219 -19.005 -5.847 1.00 0.00 H new ATOM 0 HB3 MET S 33 6.061 -20.081 -6.945 1.00 0.00 H new ATOM 0 HG2 MET S 33 3.745 -20.813 -5.107 1.00 0.00 H new ATOM 0 HG3 MET S 33 3.694 -20.677 -6.854 1.00 0.00 H new ATOM 0 HE1 MET S 33 3.552 -24.285 -4.870 1.00 0.00 H new ATOM 0 HE2 MET S 33 2.717 -22.716 -4.963 1.00 0.00 H new ATOM 0 HE3 MET S 33 2.687 -23.825 -6.355 1.00 0.00 H new ATOM 532 N PRO S 34 8.232 -18.502 -5.127 1.00 0.00 N ATOM 533 CA PRO S 34 9.080 -17.437 -4.594 1.00 0.00 C ATOM 534 C PRO S 34 8.300 -16.122 -4.388 1.00 0.00 C ATOM 535 O PRO S 34 7.829 -15.505 -5.337 1.00 0.00 O ATOM 536 CB PRO S 34 10.175 -17.275 -5.661 1.00 0.00 C ATOM 537 CG PRO S 34 9.553 -17.793 -6.961 1.00 0.00 C ATOM 538 CD PRO S 34 8.505 -18.822 -6.527 1.00 0.00 C ATOM 0 HA PRO S 34 9.478 -17.681 -3.609 1.00 0.00 H new ATOM 0 HB2 PRO S 34 10.478 -16.233 -5.758 1.00 0.00 H new ATOM 0 HB3 PRO S 34 11.067 -17.843 -5.398 1.00 0.00 H new ATOM 0 HG2 PRO S 34 9.096 -16.982 -7.529 1.00 0.00 H new ATOM 0 HG3 PRO S 34 10.307 -18.247 -7.604 1.00 0.00 H new ATOM 0 HD2 PRO S 34 7.602 -18.749 -7.134 1.00 0.00 H new ATOM 0 HD3 PRO S 34 8.880 -19.840 -6.635 1.00 0.00 H new ATOM 546 N VAL S 35 8.222 -15.718 -3.105 1.00 0.00 N ATOM 547 CA VAL S 35 7.632 -14.432 -2.749 1.00 0.00 C ATOM 548 C VAL S 35 8.417 -13.856 -1.561 1.00 0.00 C ATOM 549 O VAL S 35 8.463 -14.426 -0.477 1.00 0.00 O ATOM 550 CB VAL S 35 6.135 -14.605 -2.421 1.00 0.00 C ATOM 551 CG1 VAL S 35 5.874 -15.439 -1.158 1.00 0.00 C ATOM 552 CG2 VAL S 35 5.408 -13.256 -2.327 1.00 0.00 C ATOM 0 H VAL S 35 8.559 -16.264 -2.312 1.00 0.00 H new ATOM 0 HA VAL S 35 7.694 -13.735 -3.585 1.00 0.00 H new ATOM 0 HB VAL S 35 5.725 -15.166 -3.261 1.00 0.00 H new ATOM 0 HG11 VAL S 35 4.800 -15.518 -0.990 1.00 0.00 H new ATOM 0 HG12 VAL S 35 6.296 -16.436 -1.287 1.00 0.00 H new ATOM 0 HG13 VAL S 35 6.341 -14.956 -0.300 1.00 0.00 H new ATOM 0 HG21 VAL S 35 4.357 -13.425 -2.094 1.00 0.00 H new ATOM 0 HG22 VAL S 35 5.861 -12.652 -1.541 1.00 0.00 H new ATOM 0 HG23 VAL S 35 5.489 -12.732 -3.279 1.00 0.00 H new ATOM 562 N ILE S 36 9.041 -12.694 -1.816 1.00 0.00 N ATOM 563 CA ILE S 36 9.808 -12.069 -0.748 1.00 0.00 C ATOM 564 C ILE S 36 8.861 -11.207 0.101 1.00 0.00 C ATOM 565 O ILE S 36 8.634 -10.035 -0.168 1.00 0.00 O ATOM 566 CB ILE S 36 10.996 -11.276 -1.331 1.00 0.00 C ATOM 567 CG1 ILE S 36 11.849 -12.200 -2.226 1.00 0.00 C ATOM 568 CG2 ILE S 36 11.839 -10.641 -0.211 1.00 0.00 C ATOM 569 CD1 ILE S 36 13.247 -11.660 -2.550 1.00 0.00 C ATOM 0 H ILE S 36 9.029 -12.196 -2.706 1.00 0.00 H new ATOM 0 HA ILE S 36 10.244 -12.824 -0.094 1.00 0.00 H new ATOM 0 HB ILE S 36 10.611 -10.461 -1.943 1.00 0.00 H new ATOM 0 HG12 ILE S 36 11.952 -13.167 -1.734 1.00 0.00 H new ATOM 0 HG13 ILE S 36 11.315 -12.373 -3.160 1.00 0.00 H new ATOM 0 HG21 ILE S 36 12.670 -10.088 -0.650 1.00 0.00 H new ATOM 0 HG22 ILE S 36 11.217 -9.961 0.371 1.00 0.00 H new ATOM 0 HG23 ILE S 36 12.228 -11.424 0.440 1.00 0.00 H new ATOM 0 HD11 ILE S 36 13.775 -12.373 -3.183 1.00 0.00 H new ATOM 0 HD12 ILE S 36 13.157 -10.708 -3.073 1.00 0.00 H new ATOM 0 HD13 ILE S 36 13.804 -11.514 -1.625 1.00 0.00 H new ATOM 581 N ALA S 37 8.371 -11.842 1.182 1.00 0.00 N ATOM 582 CA ALA S 37 7.539 -11.116 2.144 1.00 0.00 C ATOM 583 C ALA S 37 8.320 -10.022 2.914 1.00 0.00 C ATOM 584 O ALA S 37 7.734 -9.206 3.607 1.00 0.00 O ATOM 585 CB ALA S 37 6.900 -12.100 3.129 1.00 0.00 C ATOM 0 H ALA S 37 8.533 -12.825 1.403 1.00 0.00 H new ATOM 0 HA ALA S 37 6.764 -10.605 1.572 1.00 0.00 H new ATOM 0 HB1 ALA S 37 6.283 -11.553 3.841 1.00 0.00 H new ATOM 0 HB2 ALA S 37 6.280 -12.811 2.583 1.00 0.00 H new ATOM 0 HB3 ALA S 37 7.682 -12.638 3.665 1.00 0.00 H new ATOM 591 N GLU S 38 9.659 -10.029 2.749 1.00 0.00 N ATOM 592 CA GLU S 38 10.483 -8.931 3.259 1.00 0.00 C ATOM 593 C GLU S 38 10.299 -7.658 2.408 1.00 0.00 C ATOM 594 O GLU S 38 10.492 -6.551 2.894 1.00 0.00 O ATOM 595 CB GLU S 38 11.959 -9.397 3.314 1.00 0.00 C ATOM 596 CG GLU S 38 13.063 -8.321 3.180 1.00 0.00 C ATOM 597 CD GLU S 38 12.969 -7.160 4.183 1.00 0.00 C ATOM 598 OE1 GLU S 38 13.233 -6.028 3.921 1.00 0.00 O ATOM 599 OE2 GLU S 38 12.549 -7.565 5.397 1.00 0.00 O ATOM 0 H GLU S 38 10.177 -10.769 2.276 1.00 0.00 H new ATOM 0 HA GLU S 38 10.167 -8.668 4.268 1.00 0.00 H new ATOM 0 HB2 GLU S 38 12.111 -9.916 4.260 1.00 0.00 H new ATOM 0 HB3 GLU S 38 12.108 -10.130 2.521 1.00 0.00 H new ATOM 0 HG2 GLU S 38 14.034 -8.803 3.296 1.00 0.00 H new ATOM 0 HG3 GLU S 38 13.029 -7.912 2.170 1.00 0.00 H new ATOM 607 N ALA S 39 9.949 -7.868 1.121 1.00 0.00 N ATOM 608 CA ALA S 39 10.053 -6.807 0.123 1.00 0.00 C ATOM 609 C ALA S 39 9.346 -5.524 0.576 1.00 0.00 C ATOM 610 O ALA S 39 9.868 -4.432 0.426 1.00 0.00 O ATOM 611 CB ALA S 39 9.505 -7.293 -1.223 1.00 0.00 C ATOM 0 H ALA S 39 9.597 -8.755 0.761 1.00 0.00 H new ATOM 0 HA ALA S 39 11.108 -6.562 0.004 1.00 0.00 H new ATOM 0 HB1 ALA S 39 9.588 -6.494 -1.959 1.00 0.00 H new ATOM 0 HB2 ALA S 39 10.079 -8.157 -1.559 1.00 0.00 H new ATOM 0 HB3 ALA S 39 8.458 -7.575 -1.109 1.00 0.00 H new ATOM 617 N VAL S 40 8.167 -5.735 1.192 1.00 0.00 N ATOM 618 CA VAL S 40 7.411 -4.659 1.836 1.00 0.00 C ATOM 619 C VAL S 40 8.311 -3.698 2.626 1.00 0.00 C ATOM 620 O VAL S 40 8.318 -2.500 2.391 1.00 0.00 O ATOM 621 CB VAL S 40 6.276 -5.233 2.725 1.00 0.00 C ATOM 622 CG1 VAL S 40 6.577 -6.641 3.259 1.00 0.00 C ATOM 623 CG2 VAL S 40 5.865 -4.342 3.914 1.00 0.00 C ATOM 0 H VAL S 40 7.720 -6.650 1.254 1.00 0.00 H new ATOM 0 HA VAL S 40 6.955 -4.070 1.040 1.00 0.00 H new ATOM 0 HB VAL S 40 5.436 -5.272 2.031 1.00 0.00 H new ATOM 0 HG11 VAL S 40 5.744 -6.983 3.873 1.00 0.00 H new ATOM 0 HG12 VAL S 40 6.716 -7.325 2.422 1.00 0.00 H new ATOM 0 HG13 VAL S 40 7.485 -6.615 3.862 1.00 0.00 H new ATOM 0 HG21 VAL S 40 5.066 -4.828 4.474 1.00 0.00 H new ATOM 0 HG22 VAL S 40 6.724 -4.187 4.567 1.00 0.00 H new ATOM 0 HG23 VAL S 40 5.513 -3.379 3.543 1.00 0.00 H new ATOM 633 N GLU S 41 9.043 -4.284 3.589 1.00 0.00 N ATOM 634 CA GLU S 41 9.797 -3.456 4.520 1.00 0.00 C ATOM 635 C GLU S 41 10.834 -2.615 3.761 1.00 0.00 C ATOM 636 O GLU S 41 11.015 -1.431 4.012 1.00 0.00 O ATOM 637 CB GLU S 41 10.460 -4.348 5.581 1.00 0.00 C ATOM 638 CG GLU S 41 9.460 -5.102 6.477 1.00 0.00 C ATOM 639 CD GLU S 41 8.656 -4.152 7.375 1.00 0.00 C ATOM 640 OE1 GLU S 41 8.976 -3.822 8.474 1.00 0.00 O ATOM 641 OE2 GLU S 41 7.522 -3.731 6.790 1.00 0.00 O ATOM 0 H GLU S 41 9.123 -5.290 3.734 1.00 0.00 H new ATOM 0 HA GLU S 41 9.122 -2.767 5.028 1.00 0.00 H new ATOM 0 HB2 GLU S 41 11.103 -5.073 5.082 1.00 0.00 H new ATOM 0 HB3 GLU S 41 11.103 -3.731 6.210 1.00 0.00 H new ATOM 0 HG2 GLU S 41 8.775 -5.675 5.852 1.00 0.00 H new ATOM 0 HG3 GLU S 41 9.999 -5.817 7.098 1.00 0.00 H new ATOM 649 N ARG S 42 11.466 -3.300 2.795 1.00 0.00 N ATOM 650 CA ARG S 42 12.479 -2.644 1.980 1.00 0.00 C ATOM 651 C ARG S 42 11.864 -1.545 1.078 1.00 0.00 C ATOM 652 O ARG S 42 12.453 -0.500 0.835 1.00 0.00 O ATOM 653 CB ARG S 42 13.194 -3.728 1.160 1.00 0.00 C ATOM 654 CG ARG S 42 14.527 -3.263 0.562 1.00 0.00 C ATOM 655 CD ARG S 42 15.607 -3.085 1.641 1.00 0.00 C ATOM 656 NE ARG S 42 16.902 -2.763 1.047 1.00 0.00 N ATOM 657 CZ ARG S 42 17.703 -3.696 0.486 1.00 0.00 C ATOM 658 NH1 ARG S 42 17.316 -4.969 0.444 1.00 0.00 N ATOM 659 NH2 ARG S 42 18.877 -3.334 -0.024 1.00 0.00 N ATOM 0 H ARG S 42 11.295 -4.280 2.569 1.00 0.00 H new ATOM 0 HA ARG S 42 13.198 -2.131 2.619 1.00 0.00 H new ATOM 0 HB2 ARG S 42 13.373 -4.595 1.796 1.00 0.00 H new ATOM 0 HB3 ARG S 42 12.537 -4.055 0.354 1.00 0.00 H new ATOM 0 HG2 ARG S 42 14.867 -3.989 -0.176 1.00 0.00 H new ATOM 0 HG3 ARG S 42 14.380 -2.320 0.036 1.00 0.00 H new ATOM 0 HD2 ARG S 42 15.312 -2.291 2.327 1.00 0.00 H new ATOM 0 HD3 ARG S 42 15.691 -3.999 2.229 1.00 0.00 H new ATOM 0 HE ARG S 42 17.215 -1.792 1.056 1.00 0.00 H new ATOM 0 HH11 ARG S 42 16.414 -5.241 0.835 1.00 0.00 H new ATOM 0 HH12 ARG S 42 17.921 -5.672 0.020 1.00 0.00 H new ATOM 0 HH21 ARG S 42 19.168 -2.357 0.010 1.00 0.00 H new ATOM 0 HH22 ARG S 42 19.486 -4.033 -0.449 1.00 0.00 H new ATOM 673 N GLU S 43 10.638 -1.851 0.615 1.00 0.00 N ATOM 674 CA GLU S 43 9.904 -1.036 -0.348 1.00 0.00 C ATOM 675 C GLU S 43 8.889 -0.131 0.380 1.00 0.00 C ATOM 676 O GLU S 43 7.912 0.321 -0.204 1.00 0.00 O ATOM 677 CB GLU S 43 9.178 -1.962 -1.353 1.00 0.00 C ATOM 678 CG GLU S 43 10.062 -2.517 -2.489 1.00 0.00 C ATOM 679 CD GLU S 43 11.353 -3.198 -2.020 1.00 0.00 C ATOM 680 OE1 GLU S 43 12.364 -2.617 -1.763 1.00 0.00 O ATOM 681 OE2 GLU S 43 11.250 -4.538 -1.983 1.00 0.00 O ATOM 0 H GLU S 43 10.129 -2.685 0.909 1.00 0.00 H new ATOM 0 HA GLU S 43 10.603 -0.398 -0.888 1.00 0.00 H new ATOM 0 HB2 GLU S 43 8.748 -2.801 -0.805 1.00 0.00 H new ATOM 0 HB3 GLU S 43 8.348 -1.412 -1.796 1.00 0.00 H new ATOM 0 HG2 GLU S 43 9.479 -3.233 -3.068 1.00 0.00 H new ATOM 0 HG3 GLU S 43 10.322 -1.700 -3.162 1.00 0.00 H new ATOM 689 N GLN S 44 9.171 0.113 1.673 1.00 0.00 N ATOM 690 CA GLN S 44 8.346 0.998 2.480 1.00 0.00 C ATOM 691 C GLN S 44 9.156 2.267 2.769 1.00 0.00 C ATOM 692 O GLN S 44 10.023 2.272 3.635 1.00 0.00 O ATOM 693 CB GLN S 44 7.983 0.275 3.787 1.00 0.00 C ATOM 694 CG GLN S 44 7.167 1.128 4.782 1.00 0.00 C ATOM 695 CD GLN S 44 6.772 0.359 6.058 1.00 0.00 C ATOM 696 OE1 GLN S 44 6.038 0.851 6.904 1.00 0.00 O ATOM 697 NE2 GLN S 44 7.301 -0.859 6.182 1.00 0.00 N ATOM 0 H GLN S 44 9.963 -0.294 2.170 1.00 0.00 H new ATOM 0 HA GLN S 44 7.426 1.267 1.962 1.00 0.00 H new ATOM 0 HB2 GLN S 44 7.414 -0.623 3.545 1.00 0.00 H new ATOM 0 HB3 GLN S 44 8.902 -0.051 4.275 1.00 0.00 H new ATOM 0 HG2 GLN S 44 7.749 2.006 5.060 1.00 0.00 H new ATOM 0 HG3 GLN S 44 6.264 1.487 4.288 1.00 0.00 H new ATOM 0 HE21 GLN S 44 7.908 -1.228 5.450 1.00 0.00 H new ATOM 0 HE22 GLN S 44 7.098 -1.421 7.009 1.00 0.00 H new ATOM 706 N PRO S 45 8.847 3.379 2.048 1.00 0.00 N ATOM 707 CA PRO S 45 9.454 4.656 2.388 1.00 0.00 C ATOM 708 C PRO S 45 9.135 5.015 3.850 1.00 0.00 C ATOM 709 O PRO S 45 7.978 5.087 4.241 1.00 0.00 O ATOM 710 CB PRO S 45 8.823 5.668 1.417 1.00 0.00 C ATOM 711 CG PRO S 45 8.192 4.825 0.305 1.00 0.00 C ATOM 712 CD PRO S 45 7.899 3.465 0.939 1.00 0.00 C ATOM 0 HA PRO S 45 10.540 4.642 2.299 1.00 0.00 H new ATOM 0 HB2 PRO S 45 8.074 6.280 1.919 1.00 0.00 H new ATOM 0 HB3 PRO S 45 9.574 6.349 1.016 1.00 0.00 H new ATOM 0 HG2 PRO S 45 7.279 5.289 -0.069 1.00 0.00 H new ATOM 0 HG3 PRO S 45 8.869 4.725 -0.543 1.00 0.00 H new ATOM 0 HD2 PRO S 45 6.869 3.402 1.289 1.00 0.00 H new ATOM 0 HD3 PRO S 45 8.044 2.653 0.226 1.00 0.00 H new ATOM 720 N GLU S 46 10.217 5.260 4.620 1.00 0.00 N ATOM 721 CA GLU S 46 10.060 5.568 6.044 1.00 0.00 C ATOM 722 C GLU S 46 9.069 6.738 6.284 1.00 0.00 C ATOM 723 O GLU S 46 8.382 6.826 7.283 1.00 0.00 O ATOM 724 CB GLU S 46 11.451 5.804 6.670 1.00 0.00 C ATOM 725 CG GLU S 46 12.159 7.112 6.261 1.00 0.00 C ATOM 726 CD GLU S 46 11.759 8.282 7.165 1.00 0.00 C ATOM 727 OE1 GLU S 46 11.039 9.172 6.821 1.00 0.00 O ATOM 728 OE2 GLU S 46 12.322 8.194 8.382 1.00 0.00 O ATOM 0 H GLU S 46 11.180 5.250 4.285 1.00 0.00 H new ATOM 0 HA GLU S 46 9.607 4.714 6.548 1.00 0.00 H new ATOM 0 HB2 GLU S 46 11.347 5.794 7.755 1.00 0.00 H new ATOM 0 HB3 GLU S 46 12.095 4.966 6.404 1.00 0.00 H new ATOM 0 HG2 GLU S 46 13.239 6.970 6.306 1.00 0.00 H new ATOM 0 HG3 GLU S 46 11.912 7.351 5.227 1.00 0.00 H new ATOM 736 N HIS S 47 9.047 7.598 5.248 1.00 0.00 N ATOM 737 CA HIS S 47 8.238 8.810 5.230 1.00 0.00 C ATOM 738 C HIS S 47 6.722 8.530 5.385 1.00 0.00 C ATOM 739 O HIS S 47 5.974 9.384 5.830 1.00 0.00 O ATOM 740 CB HIS S 47 8.489 9.560 3.907 1.00 0.00 C ATOM 741 CG HIS S 47 9.957 9.534 3.524 1.00 0.00 C ATOM 742 ND1 HIS S 47 10.461 8.761 2.533 1.00 0.00 N ATOM 743 CD2 HIS S 47 11.016 10.259 4.098 1.00 0.00 C ATOM 744 CE1 HIS S 47 11.785 9.007 2.505 1.00 0.00 C ATOM 745 NE2 HIS S 47 12.145 9.907 3.437 1.00 0.00 N ATOM 0 H HIS S 47 9.597 7.462 4.400 1.00 0.00 H new ATOM 0 HA HIS S 47 8.537 9.414 6.087 1.00 0.00 H new ATOM 0 HB2 HIS S 47 7.896 9.107 3.112 1.00 0.00 H new ATOM 0 HB3 HIS S 47 8.155 10.593 4.004 1.00 0.00 H new ATOM 0 HD2 HIS S 47 10.943 10.964 4.913 1.00 0.00 H new ATOM 0 HE1 HIS S 47 12.474 8.538 1.818 1.00 0.00 H new ATOM 0 HE2 HIS S 47 13.087 10.257 3.613 1.00 0.00 H new ATOM 754 N LEU S 48 6.313 7.310 4.964 1.00 0.00 N ATOM 755 CA LEU S 48 4.892 6.958 4.922 1.00 0.00 C ATOM 756 C LEU S 48 4.675 5.503 5.350 1.00 0.00 C ATOM 757 O LEU S 48 3.921 4.753 4.740 1.00 0.00 O ATOM 758 CB LEU S 48 4.321 7.179 3.512 1.00 0.00 C ATOM 759 CG LEU S 48 5.150 6.526 2.382 1.00 0.00 C ATOM 760 CD1 LEU S 48 4.346 5.500 1.571 1.00 0.00 C ATOM 761 CD2 LEU S 48 5.720 7.617 1.479 1.00 0.00 C ATOM 0 H LEU S 48 6.943 6.570 4.655 1.00 0.00 H new ATOM 0 HA LEU S 48 4.367 7.608 5.622 1.00 0.00 H new ATOM 0 HB2 LEU S 48 3.306 6.784 3.477 1.00 0.00 H new ATOM 0 HB3 LEU S 48 4.252 8.250 3.324 1.00 0.00 H new ATOM 0 HG LEU S 48 5.965 5.969 2.844 1.00 0.00 H new ATOM 0 HD11 LEU S 48 4.979 5.075 0.792 1.00 0.00 H new ATOM 0 HD12 LEU S 48 4.000 4.705 2.231 1.00 0.00 H new ATOM 0 HD13 LEU S 48 3.487 5.991 1.113 1.00 0.00 H new ATOM 0 HD21 LEU S 48 6.305 7.160 0.681 1.00 0.00 H new ATOM 0 HD22 LEU S 48 4.903 8.194 1.045 1.00 0.00 H new ATOM 0 HD23 LEU S 48 6.359 8.277 2.065 1.00 0.00 H new ATOM 773 N ARG S 49 5.337 5.149 6.466 1.00 0.00 N ATOM 774 CA ARG S 49 5.145 3.788 6.963 1.00 0.00 C ATOM 775 C ARG S 49 3.663 3.469 7.267 1.00 0.00 C ATOM 776 O ARG S 49 3.200 2.347 7.097 1.00 0.00 O ATOM 777 CB ARG S 49 6.021 3.534 8.195 1.00 0.00 C ATOM 778 CG ARG S 49 7.521 3.611 7.869 1.00 0.00 C ATOM 779 CD ARG S 49 8.392 2.627 8.660 1.00 0.00 C ATOM 780 NE ARG S 49 8.442 2.984 10.076 1.00 0.00 N ATOM 781 CZ ARG S 49 7.641 2.444 11.024 1.00 0.00 C ATOM 782 NH1 ARG S 49 6.723 1.539 10.697 1.00 0.00 N ATOM 783 NH2 ARG S 49 7.783 2.829 12.290 1.00 0.00 N ATOM 0 H ARG S 49 5.966 5.744 7.005 1.00 0.00 H new ATOM 0 HA ARG S 49 5.454 3.112 6.165 1.00 0.00 H new ATOM 0 HB2 ARG S 49 5.781 4.266 8.966 1.00 0.00 H new ATOM 0 HB3 ARG S 49 5.791 2.551 8.606 1.00 0.00 H new ATOM 0 HG2 ARG S 49 7.659 3.425 6.804 1.00 0.00 H new ATOM 0 HG3 ARG S 49 7.871 4.625 8.063 1.00 0.00 H new ATOM 0 HD2 ARG S 49 7.995 1.618 8.551 1.00 0.00 H new ATOM 0 HD3 ARG S 49 9.401 2.619 8.249 1.00 0.00 H new ATOM 0 HE ARG S 49 9.123 3.684 10.368 1.00 0.00 H new ATOM 0 HH11 ARG S 49 6.618 1.247 9.725 1.00 0.00 H new ATOM 0 HH12 ARG S 49 6.124 1.137 11.418 1.00 0.00 H new ATOM 0 HH21 ARG S 49 8.489 3.523 12.536 1.00 0.00 H new ATOM 0 HH22 ARG S 49 7.186 2.430 13.014 1.00 0.00 H new ATOM 797 N SER S 50 2.932 4.516 7.696 1.00 0.00 N ATOM 798 CA SER S 50 1.517 4.334 8.000 1.00 0.00 C ATOM 799 C SER S 50 0.722 3.913 6.748 1.00 0.00 C ATOM 800 O SER S 50 -0.210 3.118 6.813 1.00 0.00 O ATOM 801 CB SER S 50 0.961 5.646 8.552 1.00 0.00 C ATOM 802 OG SER S 50 1.252 6.684 7.625 1.00 0.00 O ATOM 0 H SER S 50 3.290 5.461 7.833 1.00 0.00 H new ATOM 0 HA SER S 50 1.416 3.539 8.738 1.00 0.00 H new ATOM 0 HB2 SER S 50 -0.115 5.566 8.706 1.00 0.00 H new ATOM 0 HB3 SER S 50 1.406 5.868 9.522 1.00 0.00 H new ATOM 0 HG SER S 50 0.900 7.533 7.964 1.00 0.00 H new ATOM 808 N TRP S 51 1.151 4.484 5.601 1.00 0.00 N ATOM 809 CA TRP S 51 0.472 4.207 4.343 1.00 0.00 C ATOM 810 C TRP S 51 0.522 2.701 4.046 1.00 0.00 C ATOM 811 O TRP S 51 -0.498 2.085 3.735 1.00 0.00 O ATOM 812 CB TRP S 51 1.081 5.034 3.196 1.00 0.00 C ATOM 813 CG TRP S 51 0.427 4.679 1.872 1.00 0.00 C ATOM 814 CD1 TRP S 51 1.027 3.957 0.840 1.00 0.00 C ATOM 815 CD2 TRP S 51 -0.922 4.953 1.452 1.00 0.00 C ATOM 816 NE1 TRP S 51 0.134 3.777 -0.159 1.00 0.00 N ATOM 817 CE2 TRP S 51 -1.075 4.375 0.158 1.00 0.00 C ATOM 818 CE3 TRP S 51 -1.964 5.630 2.014 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -2.273 4.463 -0.484 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -3.185 5.727 1.358 1.00 0.00 C ATOM 821 CH2 TRP S 51 -3.340 5.142 0.092 1.00 0.00 C ATOM 0 H TRP S 51 1.944 5.121 5.532 1.00 0.00 H new ATOM 0 HA TRP S 51 -0.573 4.503 4.430 1.00 0.00 H new ATOM 0 HB2 TRP S 51 0.950 6.097 3.398 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.154 4.850 3.138 1.00 0.00 H new ATOM 0 HD1 TRP S 51 2.046 3.598 0.839 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.324 3.272 -1.025 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -1.839 6.096 2.980 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -2.395 4.000 -1.452 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -4.010 6.249 1.820 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -4.282 5.219 -0.431 1.00 0.00 H new ATOM 832 N PHE S 52 1.755 2.172 4.195 1.00 0.00 N ATOM 833 CA PHE S 52 1.997 0.750 3.969 1.00 0.00 C ATOM 834 C PHE S 52 1.202 -0.086 4.985 1.00 0.00 C ATOM 835 O PHE S 52 0.445 -0.983 4.634 1.00 0.00 O ATOM 836 CB PHE S 52 3.511 0.448 4.053 1.00 0.00 C ATOM 837 CG PHE S 52 3.922 -0.653 3.106 1.00 0.00 C ATOM 838 CD1 PHE S 52 3.296 -1.897 3.121 1.00 0.00 C ATOM 839 CD2 PHE S 52 4.924 -0.425 2.166 1.00 0.00 C ATOM 840 CE1 PHE S 52 3.633 -2.867 2.190 1.00 0.00 C ATOM 841 CE2 PHE S 52 5.265 -1.395 1.234 1.00 0.00 C ATOM 842 CZ PHE S 52 4.606 -2.614 1.234 1.00 0.00 C ATOM 0 H PHE S 52 2.580 2.707 4.467 1.00 0.00 H new ATOM 0 HA PHE S 52 1.657 0.480 2.969 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.074 1.353 3.823 1.00 0.00 H new ATOM 0 HB3 PHE S 52 3.768 0.163 5.073 1.00 0.00 H new ATOM 0 HD1 PHE S 52 2.541 -2.108 3.864 1.00 0.00 H new ATOM 0 HD2 PHE S 52 5.444 0.522 2.162 1.00 0.00 H new ATOM 0 HE1 PHE S 52 3.135 -3.825 2.209 1.00 0.00 H new ATOM 0 HE2 PHE S 52 6.042 -1.200 0.510 1.00 0.00 H new ATOM 0 HZ PHE S 52 4.848 -3.363 0.494 1.00 0.00 H new ATOM 852 N ARG S 53 1.420 0.281 6.264 1.00 0.00 N ATOM 853 CA ARG S 53 0.820 -0.440 7.379 1.00 0.00 C ATOM 854 C ARG S 53 -0.691 -0.621 7.190 1.00 0.00 C ATOM 855 O ARG S 53 -1.188 -1.737 7.191 1.00 0.00 O ATOM 856 CB ARG S 53 1.119 0.273 8.710 1.00 0.00 C ATOM 857 CG ARG S 53 2.463 -0.125 9.344 1.00 0.00 C ATOM 858 CD ARG S 53 2.566 -1.600 9.779 1.00 0.00 C ATOM 859 NE ARG S 53 1.344 -2.037 10.460 1.00 0.00 N ATOM 860 CZ ARG S 53 1.290 -2.965 11.446 1.00 0.00 C ATOM 861 NH1 ARG S 53 2.399 -3.538 11.905 1.00 0.00 N ATOM 862 NH2 ARG S 53 0.105 -3.306 11.952 1.00 0.00 N ATOM 0 H ARG S 53 2.006 1.070 6.538 1.00 0.00 H new ATOM 0 HA ARG S 53 1.268 -1.433 7.407 1.00 0.00 H new ATOM 0 HB2 ARG S 53 1.112 1.350 8.543 1.00 0.00 H new ATOM 0 HB3 ARG S 53 0.317 0.055 9.415 1.00 0.00 H new ATOM 0 HG2 ARG S 53 3.260 0.084 8.631 1.00 0.00 H new ATOM 0 HG3 ARG S 53 2.639 0.508 10.214 1.00 0.00 H new ATOM 0 HD2 ARG S 53 2.744 -2.228 8.906 1.00 0.00 H new ATOM 0 HD3 ARG S 53 3.421 -1.728 10.443 1.00 0.00 H new ATOM 0 HE ARG S 53 0.465 -1.609 10.169 1.00 0.00 H new ATOM 0 HH11 ARG S 53 3.305 -3.280 11.514 1.00 0.00 H new ATOM 0 HH12 ARG S 53 2.343 -4.235 12.648 1.00 0.00 H new ATOM 0 HH21 ARG S 53 -0.746 -2.870 11.597 1.00 0.00 H new ATOM 0 HH22 ARG S 53 0.049 -4.003 12.695 1.00 0.00 H new ATOM 876 N GLU S 54 -1.387 0.519 7.017 1.00 0.00 N ATOM 877 CA GLU S 54 -2.838 0.469 6.847 1.00 0.00 C ATOM 878 C GLU S 54 -3.215 -0.416 5.638 1.00 0.00 C ATOM 879 O GLU S 54 -4.145 -1.215 5.698 1.00 0.00 O ATOM 880 CB GLU S 54 -3.404 1.896 6.739 1.00 0.00 C ATOM 881 CG GLU S 54 -4.893 1.953 6.331 1.00 0.00 C ATOM 882 CD GLU S 54 -5.363 3.384 6.045 1.00 0.00 C ATOM 883 OE1 GLU S 54 -4.991 4.017 5.101 1.00 0.00 O ATOM 884 OE2 GLU S 54 -6.268 3.823 6.939 1.00 0.00 O ATOM 0 H GLU S 54 -0.978 1.453 6.993 1.00 0.00 H new ATOM 0 HA GLU S 54 -3.291 0.006 7.724 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -3.282 2.398 7.699 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -2.817 2.454 6.010 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -5.048 1.338 5.445 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -5.502 1.525 7.127 1.00 0.00 H new ATOM 892 N ARG S 55 -2.437 -0.252 4.547 1.00 0.00 N ATOM 893 CA ARG S 55 -2.724 -1.056 3.359 1.00 0.00 C ATOM 894 C ARG S 55 -2.636 -2.553 3.669 1.00 0.00 C ATOM 895 O ARG S 55 -3.409 -3.355 3.149 1.00 0.00 O ATOM 896 CB ARG S 55 -1.780 -0.693 2.192 1.00 0.00 C ATOM 897 CG ARG S 55 -2.537 -0.277 0.917 1.00 0.00 C ATOM 898 CD ARG S 55 -3.497 0.905 1.096 1.00 0.00 C ATOM 899 NE ARG S 55 -2.873 1.863 1.991 1.00 0.00 N ATOM 900 CZ ARG S 55 -3.554 2.677 2.812 1.00 0.00 C ATOM 901 NH1 ARG S 55 -4.863 2.868 2.704 1.00 0.00 N ATOM 902 NH2 ARG S 55 -2.889 3.286 3.769 1.00 0.00 N ATOM 0 H ARG S 55 -1.651 0.393 4.470 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.745 -0.828 3.053 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -1.124 0.121 2.501 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.142 -1.548 1.967 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -1.810 -0.023 0.146 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -3.102 -1.134 0.551 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -3.713 1.369 0.133 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -4.448 0.564 1.506 1.00 0.00 H new ATOM 0 HE ARG S 55 -1.855 1.921 1.996 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -5.390 2.387 1.975 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -5.342 3.496 3.350 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -1.886 3.133 3.870 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -3.377 3.912 4.410 1.00 0.00 H new ATOM 916 N LEU S 56 -1.673 -2.892 4.542 1.00 0.00 N ATOM 917 CA LEU S 56 -1.455 -4.289 4.895 1.00 0.00 C ATOM 918 C LEU S 56 -2.756 -4.953 5.367 1.00 0.00 C ATOM 919 O LEU S 56 -3.038 -6.089 5.016 1.00 0.00 O ATOM 920 CB LEU S 56 -0.275 -4.433 5.884 1.00 0.00 C ATOM 921 CG LEU S 56 -0.609 -4.736 7.366 1.00 0.00 C ATOM 922 CD1 LEU S 56 -1.070 -6.188 7.586 1.00 0.00 C ATOM 923 CD2 LEU S 56 0.605 -4.437 8.247 1.00 0.00 C ATOM 0 H LEU S 56 -1.050 -2.229 5.003 1.00 0.00 H new ATOM 0 HA LEU S 56 -1.158 -4.838 4.001 1.00 0.00 H new ATOM 0 HB2 LEU S 56 0.374 -5.228 5.517 1.00 0.00 H new ATOM 0 HB3 LEU S 56 0.303 -3.509 5.853 1.00 0.00 H new ATOM 0 HG LEU S 56 -1.441 -4.089 7.645 1.00 0.00 H new ATOM 0 HD11 LEU S 56 -1.290 -6.344 8.642 1.00 0.00 H new ATOM 0 HD12 LEU S 56 -1.967 -6.378 6.996 1.00 0.00 H new ATOM 0 HD13 LEU S 56 -0.280 -6.872 7.276 1.00 0.00 H new ATOM 0 HD21 LEU S 56 0.362 -4.653 9.287 1.00 0.00 H new ATOM 0 HD22 LEU S 56 1.444 -5.059 7.934 1.00 0.00 H new ATOM 0 HD23 LEU S 56 0.876 -3.386 8.148 1.00 0.00 H new ATOM 935 N ILE S 57 -3.546 -4.194 6.155 1.00 0.00 N ATOM 936 CA ILE S 57 -4.792 -4.763 6.667 1.00 0.00 C ATOM 937 C ILE S 57 -5.739 -5.082 5.495 1.00 0.00 C ATOM 938 O ILE S 57 -6.324 -6.157 5.421 1.00 0.00 O ATOM 939 CB ILE S 57 -5.413 -3.837 7.740 1.00 0.00 C ATOM 940 CG1 ILE S 57 -4.470 -3.702 8.959 1.00 0.00 C ATOM 941 CG2 ILE S 57 -6.798 -4.322 8.200 1.00 0.00 C ATOM 942 CD1 ILE S 57 -3.696 -2.386 8.964 1.00 0.00 C ATOM 0 H ILE S 57 -3.351 -3.233 6.435 1.00 0.00 H new ATOM 0 HA ILE S 57 -4.593 -5.708 7.173 1.00 0.00 H new ATOM 0 HB ILE S 57 -5.543 -2.860 7.275 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -5.055 -3.778 9.876 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -3.765 -4.533 8.961 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -7.191 -3.639 8.953 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -7.475 -4.350 7.347 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -6.710 -5.321 8.627 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -3.051 -2.347 9.842 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -3.087 -2.319 8.063 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -4.397 -1.552 8.991 1.00 0.00 H new ATOM 954 N ALA S 58 -5.810 -4.108 4.568 1.00 0.00 N ATOM 955 CA ALA S 58 -6.644 -4.268 3.378 1.00 0.00 C ATOM 956 C ALA S 58 -6.240 -5.526 2.576 1.00 0.00 C ATOM 957 O ALA S 58 -7.051 -6.336 2.154 1.00 0.00 O ATOM 958 CB ALA S 58 -6.540 -3.003 2.516 1.00 0.00 C ATOM 0 H ALA S 58 -5.308 -3.222 4.624 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.681 -4.406 3.685 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -7.160 -3.117 1.627 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -6.883 -2.142 3.090 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.503 -2.850 2.218 1.00 0.00 H new ATOM 964 N HIS S 59 -4.914 -5.642 2.407 1.00 0.00 N ATOM 965 CA HIS S 59 -4.376 -6.746 1.621 1.00 0.00 C ATOM 966 C HIS S 59 -4.437 -8.087 2.362 1.00 0.00 C ATOM 967 O HIS S 59 -4.514 -9.134 1.736 1.00 0.00 O ATOM 968 CB HIS S 59 -2.954 -6.409 1.172 1.00 0.00 C ATOM 969 CG HIS S 59 -3.054 -5.330 0.121 1.00 0.00 C ATOM 970 ND1 HIS S 59 -3.529 -5.525 -1.132 1.00 0.00 N ATOM 971 CD2 HIS S 59 -2.691 -3.985 0.250 1.00 0.00 C ATOM 972 CE1 HIS S 59 -3.451 -4.326 -1.742 1.00 0.00 C ATOM 973 NE2 HIS S 59 -2.948 -3.387 -0.924 1.00 0.00 N ATOM 0 H HIS S 59 -4.219 -5.003 2.793 1.00 0.00 H new ATOM 0 HA HIS S 59 -5.006 -6.871 0.740 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.356 -6.067 2.017 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.460 -7.293 0.768 1.00 0.00 H new ATOM 0 HD1 HIS S 59 -3.874 -6.398 -1.531 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -2.280 -3.515 1.131 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -3.755 -4.143 -2.762 1.00 0.00 H new ATOM 982 N ARG S 60 -4.436 -8.022 3.707 1.00 0.00 N ATOM 983 CA ARG S 60 -4.660 -9.244 4.474 1.00 0.00 C ATOM 984 C ARG S 60 -6.091 -9.737 4.254 1.00 0.00 C ATOM 985 O ARG S 60 -6.315 -10.909 3.983 1.00 0.00 O ATOM 986 CB ARG S 60 -4.432 -9.031 5.976 1.00 0.00 C ATOM 987 CG ARG S 60 -2.950 -9.013 6.384 1.00 0.00 C ATOM 988 CD ARG S 60 -2.752 -9.199 7.896 1.00 0.00 C ATOM 989 NE ARG S 60 -3.827 -8.543 8.639 1.00 0.00 N ATOM 990 CZ ARG S 60 -4.135 -8.860 9.917 1.00 0.00 C ATOM 991 NH1 ARG S 60 -3.331 -9.655 10.620 1.00 0.00 N ATOM 992 NH2 ARG S 60 -5.250 -8.380 10.462 1.00 0.00 N ATOM 0 H ARG S 60 -4.289 -7.175 4.257 1.00 0.00 H new ATOM 0 HA ARG S 60 -3.942 -9.985 4.123 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -4.892 -8.089 6.273 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -4.941 -9.822 6.527 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -2.421 -9.803 5.852 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -2.504 -8.067 6.076 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -2.731 -10.262 8.138 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -1.789 -8.785 8.196 1.00 0.00 H new ATOM 0 HE ARG S 60 -4.368 -7.815 8.173 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -2.481 -10.026 10.195 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -3.565 -9.893 11.584 1.00 0.00 H new ATOM 0 HH21 ARG S 60 -5.866 -7.777 9.916 1.00 0.00 H new ATOM 0 HH22 ARG S 60 -5.489 -8.615 11.425 1.00 0.00 H new ATOM 1006 N LEU S 61 -7.027 -8.766 4.357 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.438 -9.051 4.103 1.00 0.00 C ATOM 1008 C LEU S 61 -8.593 -9.708 2.717 1.00 0.00 C ATOM 1009 O LEU S 61 -9.234 -10.736 2.546 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.269 -7.757 4.224 1.00 0.00 C ATOM 1011 CG LEU S 61 -9.357 -7.214 5.665 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -9.679 -5.713 5.681 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -10.396 -7.982 6.494 1.00 0.00 C ATOM 0 H LEU S 61 -6.826 -7.799 4.610 1.00 0.00 H new ATOM 0 HA LEU S 61 -8.814 -9.752 4.849 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -8.831 -6.992 3.582 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -10.276 -7.946 3.853 1.00 0.00 H new ATOM 0 HG LEU S 61 -8.377 -7.362 6.118 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -9.734 -5.364 6.712 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -8.896 -5.167 5.154 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -10.636 -5.541 5.188 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -10.431 -7.572 7.504 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -11.377 -7.885 6.029 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -10.119 -9.035 6.539 1.00 0.00 H new ATOM 1025 N ALA S 62 -7.897 -9.082 1.748 1.00 0.00 N ATOM 1026 CA ALA S 62 -7.875 -9.652 0.408 1.00 0.00 C ATOM 1027 C ALA S 62 -7.284 -11.082 0.389 1.00 0.00 C ATOM 1028 O ALA S 62 -7.800 -11.965 -0.283 1.00 0.00 O ATOM 1029 CB ALA S 62 -7.110 -8.730 -0.545 1.00 0.00 C ATOM 0 H ALA S 62 -7.367 -8.219 1.868 1.00 0.00 H new ATOM 0 HA ALA S 62 -8.907 -9.735 0.068 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -7.100 -9.166 -1.544 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.598 -7.756 -0.579 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -6.086 -8.610 -0.191 1.00 0.00 H new ATOM 1035 N SER S 63 -6.195 -11.279 1.154 1.00 0.00 N ATOM 1036 CA SER S 63 -5.543 -12.587 1.127 1.00 0.00 C ATOM 1037 C SER S 63 -6.489 -13.696 1.618 1.00 0.00 C ATOM 1038 O SER S 63 -6.694 -14.700 0.948 1.00 0.00 O ATOM 1039 CB SER S 63 -4.225 -12.590 1.917 1.00 0.00 C ATOM 1040 OG SER S 63 -3.346 -13.511 1.270 1.00 0.00 O ATOM 0 H SER S 63 -5.770 -10.584 1.767 1.00 0.00 H new ATOM 0 HA SER S 63 -5.295 -12.797 0.087 1.00 0.00 H new ATOM 0 HB2 SER S 63 -3.788 -11.592 1.939 1.00 0.00 H new ATOM 0 HB3 SER S 63 -4.398 -12.885 2.952 1.00 0.00 H new ATOM 0 HG SER S 63 -2.417 -13.232 1.412 1.00 0.00 H new ATOM 1046 N VAL S 64 -7.070 -13.443 2.811 1.00 0.00 N ATOM 1047 CA VAL S 64 -7.952 -14.444 3.414 1.00 0.00 C ATOM 1048 C VAL S 64 -9.184 -14.707 2.526 1.00 0.00 C ATOM 1049 O VAL S 64 -9.711 -15.810 2.479 1.00 0.00 O ATOM 1050 CB VAL S 64 -8.345 -14.042 4.854 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -9.066 -12.691 4.932 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -9.177 -15.131 5.551 1.00 0.00 C ATOM 0 H VAL S 64 -6.947 -12.587 3.352 1.00 0.00 H new ATOM 0 HA VAL S 64 -7.404 -15.384 3.483 1.00 0.00 H new ATOM 0 HB VAL S 64 -7.401 -13.933 5.387 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -9.313 -12.470 5.970 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -8.417 -11.909 4.539 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -9.982 -12.733 4.342 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -9.430 -14.805 6.560 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -10.092 -15.307 4.986 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -8.599 -16.054 5.602 1.00 0.00 H new ATOM 1062 N ASN S 65 -9.601 -13.639 1.814 1.00 0.00 N ATOM 1063 CA ASN S 65 -10.762 -13.786 0.939 1.00 0.00 C ATOM 1064 C ASN S 65 -10.474 -14.689 -0.280 1.00 0.00 C ATOM 1065 O ASN S 65 -11.403 -15.173 -0.909 1.00 0.00 O ATOM 1066 CB ASN S 65 -11.329 -12.401 0.547 1.00 0.00 C ATOM 1067 CG ASN S 65 -11.333 -12.117 -0.958 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -12.287 -12.404 -1.670 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -10.237 -11.500 -1.402 1.00 0.00 N ATOM 0 H ASN S 65 -9.171 -12.714 1.829 1.00 0.00 H new ATOM 0 HA ASN S 65 -11.539 -14.306 1.500 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -12.350 -12.322 0.921 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -10.745 -11.629 1.048 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -10.161 -11.240 -2.385 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -9.475 -11.288 -0.758 1.00 0.00 H new