USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=9 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 -122:sc= -0.0603 (180deg=-0.511) USER MOD Single : S 15 LYS NZ :NH3+ 159:sc= 0.693 (180deg=0.431) USER MOD Single : S 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 28 LYS NZ :NH3+ -165:sc= -0.0744 (180deg=-0.391) USER MOD Single : S 31 TYR OH : rot 180:sc= 0 USER MOD Single : S 32 ASN : amide:sc= -1.01 K(o=-1,f=-5.6!) USER MOD Single : S 33 MET CE :methyl 147:sc= -0.177 (180deg=-0.422) USER MOD Single : S 44 GLN :FLIP amide:sc= -2.24 F(o=-3.2,f=-2.2) USER MOD Single : S 47 HIS : no HD1:sc= -0.636 K(o=-0.64,f=-1.3) USER MOD Single : S 50 SER OG : rot 180:sc= 0 USER MOD Single : S 59 HIS : no HE2:sc= -3.95! C(o=-3.9!,f=-9.2!) USER MOD Single : S 63 SER OG : rot -134:sc= -0.476 USER MOD Single : S 65 ASN : amide:sc= -0.0669 X(o=-0.067,f=0) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 0.829 7.960 -7.751 1.00 0.00 N ATOM 206 CA MET S 13 1.260 6.714 -8.355 1.00 0.00 C ATOM 207 C MET S 13 2.221 5.944 -7.430 1.00 0.00 C ATOM 208 O MET S 13 2.139 4.730 -7.305 1.00 0.00 O ATOM 209 CB MET S 13 1.890 7.006 -9.725 1.00 0.00 C ATOM 210 CG MET S 13 1.490 5.954 -10.765 1.00 0.00 C ATOM 211 SD MET S 13 2.692 5.859 -12.100 1.00 0.00 S ATOM 212 CE MET S 13 4.003 4.996 -11.211 1.00 0.00 C ATOM 0 HA MET S 13 0.394 6.069 -8.502 1.00 0.00 H new ATOM 0 HB2 MET S 13 1.578 7.993 -10.067 1.00 0.00 H new ATOM 0 HB3 MET S 13 2.976 7.030 -9.629 1.00 0.00 H new ATOM 0 HG2 MET S 13 1.401 4.980 -10.284 1.00 0.00 H new ATOM 0 HG3 MET S 13 0.509 6.199 -11.173 1.00 0.00 H new ATOM 0 HE1 MET S 13 4.913 5.596 -11.232 1.00 0.00 H new ATOM 0 HE2 MET S 13 3.697 4.836 -10.177 1.00 0.00 H new ATOM 0 HE3 MET S 13 4.192 4.034 -11.686 1.00 0.00 H new ATOM 222 N ASP S 14 3.107 6.700 -6.751 1.00 0.00 N ATOM 223 CA ASP S 14 4.009 6.099 -5.763 1.00 0.00 C ATOM 224 C ASP S 14 3.199 5.349 -4.688 1.00 0.00 C ATOM 225 O ASP S 14 3.483 4.220 -4.301 1.00 0.00 O ATOM 226 CB ASP S 14 4.877 7.200 -5.119 1.00 0.00 C ATOM 227 CG ASP S 14 5.669 6.687 -3.909 1.00 0.00 C ATOM 228 OD1 ASP S 14 5.586 7.144 -2.804 1.00 0.00 O ATOM 229 OD2 ASP S 14 6.449 5.637 -4.215 1.00 0.00 O ATOM 0 H ASP S 14 3.213 7.708 -6.869 1.00 0.00 H new ATOM 0 HA ASP S 14 4.661 5.381 -6.261 1.00 0.00 H new ATOM 0 HB2 ASP S 14 5.570 7.594 -5.863 1.00 0.00 H new ATOM 0 HB3 ASP S 14 4.239 8.027 -4.808 1.00 0.00 H new ATOM 235 N LYS S 15 2.146 6.070 -4.260 1.00 0.00 N ATOM 236 CA LYS S 15 1.222 5.521 -3.280 1.00 0.00 C ATOM 237 C LYS S 15 0.588 4.197 -3.764 1.00 0.00 C ATOM 238 O LYS S 15 0.316 3.306 -2.957 1.00 0.00 O ATOM 239 CB LYS S 15 0.165 6.595 -2.942 1.00 0.00 C ATOM 240 CG LYS S 15 0.195 7.057 -1.480 1.00 0.00 C ATOM 241 CD LYS S 15 1.513 7.707 -1.026 1.00 0.00 C ATOM 242 CE LYS S 15 1.471 8.176 0.439 1.00 0.00 C ATOM 243 NZ LYS S 15 0.708 7.291 1.324 1.00 0.00 N ATOM 0 H LYS S 15 1.926 7.014 -4.576 1.00 0.00 H new ATOM 0 HA LYS S 15 1.766 5.265 -2.371 1.00 0.00 H new ATOM 0 HB2 LYS S 15 0.319 7.459 -3.589 1.00 0.00 H new ATOM 0 HB3 LYS S 15 -0.825 6.200 -3.168 1.00 0.00 H new ATOM 0 HG2 LYS S 15 -0.615 7.769 -1.324 1.00 0.00 H new ATOM 0 HG3 LYS S 15 -0.007 6.198 -0.840 1.00 0.00 H new ATOM 0 HD2 LYS S 15 2.327 6.993 -1.151 1.00 0.00 H new ATOM 0 HD3 LYS S 15 1.734 8.559 -1.670 1.00 0.00 H new ATOM 0 HE2 LYS S 15 2.491 8.257 0.814 1.00 0.00 H new ATOM 0 HE3 LYS S 15 1.037 9.175 0.478 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 1.003 7.447 2.309 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 -0.307 7.497 1.229 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 0.886 6.300 1.062 1.00 0.00 H new ATOM 257 N VAL S 16 0.388 4.106 -5.091 1.00 0.00 N ATOM 258 CA VAL S 16 -0.156 2.900 -5.713 1.00 0.00 C ATOM 259 C VAL S 16 0.919 1.796 -5.836 1.00 0.00 C ATOM 260 O VAL S 16 0.637 0.627 -5.598 1.00 0.00 O ATOM 261 CB VAL S 16 -0.792 3.251 -7.075 1.00 0.00 C ATOM 262 CG1 VAL S 16 -1.273 2.011 -7.847 1.00 0.00 C ATOM 263 CG2 VAL S 16 -1.965 4.229 -6.902 1.00 0.00 C ATOM 0 H VAL S 16 0.597 4.858 -5.748 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.939 2.496 -5.072 1.00 0.00 H new ATOM 0 HB VAL S 16 -0.003 3.723 -7.661 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -1.711 2.320 -8.796 1.00 0.00 H new ATOM 0 HG12 VAL S 16 -0.428 1.349 -8.036 1.00 0.00 H new ATOM 0 HG13 VAL S 16 -2.022 1.483 -7.257 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -2.394 4.459 -7.877 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -2.727 3.775 -6.268 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -1.607 5.148 -6.437 1.00 0.00 H new ATOM 273 N ASN S 17 2.154 2.192 -6.182 1.00 0.00 N ATOM 274 CA ASN S 17 3.236 1.221 -6.396 1.00 0.00 C ATOM 275 C ASN S 17 3.387 0.284 -5.178 1.00 0.00 C ATOM 276 O ASN S 17 3.406 -0.940 -5.261 1.00 0.00 O ATOM 277 CB ASN S 17 4.543 1.990 -6.661 1.00 0.00 C ATOM 278 CG ASN S 17 5.704 1.022 -6.945 1.00 0.00 C ATOM 279 OD1 ASN S 17 5.802 0.437 -8.003 1.00 0.00 O ATOM 280 ND2 ASN S 17 6.561 0.878 -5.922 1.00 0.00 N ATOM 0 H ASN S 17 2.425 3.166 -6.318 1.00 0.00 H new ATOM 0 HA ASN S 17 2.998 0.596 -7.257 1.00 0.00 H new ATOM 0 HB2 ASN S 17 4.409 2.661 -7.509 1.00 0.00 H new ATOM 0 HB3 ASN S 17 4.785 2.611 -5.798 1.00 0.00 H new ATOM 0 HD21 ASN S 17 7.356 0.244 -6.008 1.00 0.00 H new ATOM 0 HD22 ASN S 17 6.418 1.402 -5.059 1.00 0.00 H new ATOM 287 N VAL S 18 3.439 0.969 -4.024 1.00 0.00 N ATOM 288 CA VAL S 18 3.599 0.263 -2.756 1.00 0.00 C ATOM 289 C VAL S 18 2.400 -0.698 -2.473 1.00 0.00 C ATOM 290 O VAL S 18 2.503 -1.640 -1.686 1.00 0.00 O ATOM 291 CB VAL S 18 3.844 1.335 -1.666 1.00 0.00 C ATOM 292 CG1 VAL S 18 3.873 0.733 -0.261 1.00 0.00 C ATOM 293 CG2 VAL S 18 5.157 2.099 -1.903 1.00 0.00 C ATOM 0 H VAL S 18 3.374 1.984 -3.948 1.00 0.00 H new ATOM 0 HA VAL S 18 4.458 -0.407 -2.776 1.00 0.00 H new ATOM 0 HB VAL S 18 3.005 2.027 -1.737 1.00 0.00 H new ATOM 0 HG11 VAL S 18 4.048 1.523 0.470 1.00 0.00 H new ATOM 0 HG12 VAL S 18 2.918 0.250 -0.052 1.00 0.00 H new ATOM 0 HG13 VAL S 18 4.674 -0.004 -0.197 1.00 0.00 H new ATOM 0 HG21 VAL S 18 5.293 2.842 -1.117 1.00 0.00 H new ATOM 0 HG22 VAL S 18 5.993 1.399 -1.889 1.00 0.00 H new ATOM 0 HG23 VAL S 18 5.118 2.598 -2.871 1.00 0.00 H new ATOM 303 N ASP S 19 1.262 -0.421 -3.138 1.00 0.00 N ATOM 304 CA ASP S 19 0.039 -1.220 -3.001 1.00 0.00 C ATOM 305 C ASP S 19 0.292 -2.611 -3.568 1.00 0.00 C ATOM 306 O ASP S 19 0.008 -3.633 -2.939 1.00 0.00 O ATOM 307 CB ASP S 19 -1.123 -0.532 -3.775 1.00 0.00 C ATOM 308 CG ASP S 19 -2.509 -0.697 -3.124 1.00 0.00 C ATOM 309 OD1 ASP S 19 -2.765 -0.375 -2.024 1.00 0.00 O ATOM 310 OD2 ASP S 19 -3.368 -1.402 -3.893 1.00 0.00 O ATOM 0 H ASP S 19 1.169 0.363 -3.784 1.00 0.00 H new ATOM 0 HA ASP S 19 -0.237 -1.300 -1.950 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -0.903 0.532 -3.866 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -1.160 -0.938 -4.786 1.00 0.00 H new ATOM 316 N LEU S 20 0.834 -2.575 -4.791 1.00 0.00 N ATOM 317 CA LEU S 20 1.107 -3.788 -5.546 1.00 0.00 C ATOM 318 C LEU S 20 2.148 -4.638 -4.797 1.00 0.00 C ATOM 319 O LEU S 20 1.993 -5.841 -4.637 1.00 0.00 O ATOM 320 CB LEU S 20 1.561 -3.394 -6.963 1.00 0.00 C ATOM 321 CG LEU S 20 0.406 -3.030 -7.924 1.00 0.00 C ATOM 322 CD1 LEU S 20 -0.644 -2.080 -7.327 1.00 0.00 C ATOM 323 CD2 LEU S 20 0.963 -2.435 -9.223 1.00 0.00 C ATOM 0 H LEU S 20 1.090 -1.714 -5.274 1.00 0.00 H new ATOM 0 HA LEU S 20 0.212 -4.402 -5.643 1.00 0.00 H new ATOM 0 HB2 LEU S 20 2.239 -2.544 -6.891 1.00 0.00 H new ATOM 0 HB3 LEU S 20 2.129 -4.219 -7.392 1.00 0.00 H new ATOM 0 HG LEU S 20 -0.113 -3.968 -8.122 1.00 0.00 H new ATOM 0 HD11 LEU S 20 -1.416 -1.879 -8.069 1.00 0.00 H new ATOM 0 HD12 LEU S 20 -1.096 -2.542 -6.449 1.00 0.00 H new ATOM 0 HD13 LEU S 20 -0.166 -1.144 -7.038 1.00 0.00 H new ATOM 0 HD21 LEU S 20 0.139 -2.183 -9.891 1.00 0.00 H new ATOM 0 HD22 LEU S 20 1.534 -1.535 -8.995 1.00 0.00 H new ATOM 0 HD23 LEU S 20 1.613 -3.164 -9.708 1.00 0.00 H new ATOM 335 N ALA S 21 3.176 -3.925 -4.289 1.00 0.00 N ATOM 336 CA ALA S 21 4.185 -4.594 -3.467 1.00 0.00 C ATOM 337 C ALA S 21 3.542 -5.325 -2.265 1.00 0.00 C ATOM 338 O ALA S 21 3.781 -6.499 -2.011 1.00 0.00 O ATOM 339 CB ALA S 21 5.227 -3.569 -2.996 1.00 0.00 C ATOM 0 H ALA S 21 3.320 -2.925 -4.430 1.00 0.00 H new ATOM 0 HA ALA S 21 4.681 -5.352 -4.074 1.00 0.00 H new ATOM 0 HB1 ALA S 21 5.978 -4.069 -2.384 1.00 0.00 H new ATOM 0 HB2 ALA S 21 5.708 -3.115 -3.862 1.00 0.00 H new ATOM 0 HB3 ALA S 21 4.735 -2.795 -2.407 1.00 0.00 H new ATOM 345 N ALA S 22 2.686 -4.560 -1.558 1.00 0.00 N ATOM 346 CA ALA S 22 2.008 -5.100 -0.381 1.00 0.00 C ATOM 347 C ALA S 22 1.172 -6.349 -0.710 1.00 0.00 C ATOM 348 O ALA S 22 1.208 -7.352 -0.007 1.00 0.00 O ATOM 349 CB ALA S 22 1.143 -3.995 0.241 1.00 0.00 C ATOM 0 H ALA S 22 2.457 -3.591 -1.780 1.00 0.00 H new ATOM 0 HA ALA S 22 2.761 -5.425 0.337 1.00 0.00 H new ATOM 0 HB1 ALA S 22 0.631 -4.385 1.121 1.00 0.00 H new ATOM 0 HB2 ALA S 22 1.777 -3.157 0.532 1.00 0.00 H new ATOM 0 HB3 ALA S 22 0.406 -3.657 -0.487 1.00 0.00 H new ATOM 355 N ALA S 23 0.436 -6.238 -1.832 1.00 0.00 N ATOM 356 CA ALA S 23 -0.355 -7.366 -2.317 1.00 0.00 C ATOM 357 C ALA S 23 0.536 -8.597 -2.581 1.00 0.00 C ATOM 358 O ALA S 23 0.211 -9.720 -2.235 1.00 0.00 O ATOM 359 CB ALA S 23 -1.114 -6.958 -3.588 1.00 0.00 C ATOM 0 H ALA S 23 0.377 -5.395 -2.403 1.00 0.00 H new ATOM 0 HA ALA S 23 -1.076 -7.643 -1.548 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.703 -7.802 -3.947 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -1.777 -6.122 -3.363 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.402 -6.660 -4.357 1.00 0.00 H new ATOM 365 N GLY S 24 1.705 -8.283 -3.170 1.00 0.00 N ATOM 366 CA GLY S 24 2.720 -9.304 -3.394 1.00 0.00 C ATOM 367 C GLY S 24 3.076 -10.054 -2.102 1.00 0.00 C ATOM 368 O GLY S 24 3.209 -11.267 -2.083 1.00 0.00 O ATOM 0 H GLY S 24 1.958 -7.348 -3.490 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.361 -10.015 -4.139 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.617 -8.840 -3.803 1.00 0.00 H new ATOM 372 N VAL S 25 3.191 -9.280 -1.007 1.00 0.00 N ATOM 373 CA VAL S 25 3.523 -9.927 0.261 1.00 0.00 C ATOM 374 C VAL S 25 2.312 -10.690 0.852 1.00 0.00 C ATOM 375 O VAL S 25 2.468 -11.613 1.633 1.00 0.00 O ATOM 376 CB VAL S 25 4.146 -8.921 1.246 1.00 0.00 C ATOM 377 CG1 VAL S 25 4.823 -9.647 2.422 1.00 0.00 C ATOM 378 CG2 VAL S 25 5.157 -8.015 0.521 1.00 0.00 C ATOM 0 H VAL S 25 3.067 -8.268 -0.976 1.00 0.00 H new ATOM 0 HA VAL S 25 4.282 -10.685 0.068 1.00 0.00 H new ATOM 0 HB VAL S 25 3.345 -8.300 1.647 1.00 0.00 H new ATOM 0 HG11 VAL S 25 5.255 -8.913 3.103 1.00 0.00 H new ATOM 0 HG12 VAL S 25 4.084 -10.245 2.955 1.00 0.00 H new ATOM 0 HG13 VAL S 25 5.611 -10.298 2.043 1.00 0.00 H new ATOM 0 HG21 VAL S 25 5.588 -7.310 1.231 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.950 -8.626 0.090 1.00 0.00 H new ATOM 0 HG23 VAL S 25 4.650 -7.466 -0.273 1.00 0.00 H new ATOM 388 N ALA S 26 1.097 -10.299 0.409 1.00 0.00 N ATOM 389 CA ALA S 26 -0.086 -11.079 0.790 1.00 0.00 C ATOM 390 C ALA S 26 -0.045 -12.503 0.180 1.00 0.00 C ATOM 391 O ALA S 26 -0.607 -13.455 0.716 1.00 0.00 O ATOM 392 CB ALA S 26 -1.364 -10.331 0.398 1.00 0.00 C ATOM 0 H ALA S 26 0.919 -9.488 -0.183 1.00 0.00 H new ATOM 0 HA ALA S 26 -0.084 -11.199 1.873 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.234 -10.921 0.686 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.393 -9.368 0.908 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.376 -10.171 -0.680 1.00 0.00 H new ATOM 398 N PHE S 27 0.734 -12.612 -0.920 1.00 0.00 N ATOM 399 CA PHE S 27 1.044 -13.911 -1.526 1.00 0.00 C ATOM 400 C PHE S 27 1.864 -14.826 -0.577 1.00 0.00 C ATOM 401 O PHE S 27 2.155 -15.967 -0.898 1.00 0.00 O ATOM 402 CB PHE S 27 1.789 -13.682 -2.854 1.00 0.00 C ATOM 403 CG PHE S 27 1.687 -14.817 -3.842 1.00 0.00 C ATOM 404 CD1 PHE S 27 0.485 -15.070 -4.498 1.00 0.00 C ATOM 405 CD2 PHE S 27 2.795 -15.602 -4.140 1.00 0.00 C ATOM 406 CE1 PHE S 27 0.401 -16.080 -5.451 1.00 0.00 C ATOM 407 CE2 PHE S 27 2.716 -16.609 -5.095 1.00 0.00 C ATOM 408 CZ PHE S 27 1.520 -16.846 -5.753 1.00 0.00 C ATOM 0 H PHE S 27 1.154 -11.815 -1.399 1.00 0.00 H new ATOM 0 HA PHE S 27 0.106 -14.433 -1.716 1.00 0.00 H new ATOM 0 HB2 PHE S 27 1.400 -12.777 -3.321 1.00 0.00 H new ATOM 0 HB3 PHE S 27 2.842 -13.502 -2.637 1.00 0.00 H new ATOM 0 HD1 PHE S 27 -0.388 -14.478 -4.265 1.00 0.00 H new ATOM 0 HD2 PHE S 27 3.727 -15.428 -3.624 1.00 0.00 H new ATOM 0 HE1 PHE S 27 -0.535 -16.269 -5.956 1.00 0.00 H new ATOM 0 HE2 PHE S 27 3.586 -17.206 -5.324 1.00 0.00 H new ATOM 0 HZ PHE S 27 1.458 -17.624 -6.499 1.00 0.00 H new ATOM 418 N LYS S 28 2.176 -14.302 0.630 1.00 0.00 N ATOM 419 CA LYS S 28 2.713 -15.121 1.710 1.00 0.00 C ATOM 420 C LYS S 28 1.795 -16.312 2.063 1.00 0.00 C ATOM 421 O LYS S 28 2.255 -17.325 2.560 1.00 0.00 O ATOM 422 CB LYS S 28 3.010 -14.229 2.926 1.00 0.00 C ATOM 423 CG LYS S 28 3.626 -14.975 4.124 1.00 0.00 C ATOM 424 CD LYS S 28 2.612 -15.316 5.230 1.00 0.00 C ATOM 425 CE LYS S 28 2.130 -14.089 6.014 1.00 0.00 C ATOM 426 NZ LYS S 28 3.240 -13.332 6.593 1.00 0.00 N ATOM 0 H LYS S 28 2.061 -13.317 0.868 1.00 0.00 H new ATOM 0 HA LYS S 28 3.646 -15.571 1.372 1.00 0.00 H new ATOM 0 HB2 LYS S 28 3.689 -13.433 2.621 1.00 0.00 H new ATOM 0 HB3 LYS S 28 2.084 -13.752 3.247 1.00 0.00 H new ATOM 0 HG2 LYS S 28 4.086 -15.897 3.769 1.00 0.00 H new ATOM 0 HG3 LYS S 28 4.423 -14.365 4.550 1.00 0.00 H new ATOM 0 HD2 LYS S 28 1.751 -15.813 4.783 1.00 0.00 H new ATOM 0 HD3 LYS S 28 3.066 -16.025 5.922 1.00 0.00 H new ATOM 0 HE2 LYS S 28 1.556 -13.440 5.353 1.00 0.00 H new ATOM 0 HE3 LYS S 28 1.457 -14.409 6.809 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 2.875 -12.675 7.311 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 3.914 -13.988 7.036 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 3.721 -12.794 5.844 1.00 0.00 H new ATOM 440 N GLU S 29 0.487 -16.189 1.747 1.00 0.00 N ATOM 441 CA GLU S 29 -0.361 -17.379 1.912 1.00 0.00 C ATOM 442 C GLU S 29 0.107 -18.537 1.007 1.00 0.00 C ATOM 443 O GLU S 29 -0.031 -19.712 1.316 1.00 0.00 O ATOM 444 CB GLU S 29 -1.819 -17.035 1.575 1.00 0.00 C ATOM 445 CG GLU S 29 -2.410 -15.956 2.493 1.00 0.00 C ATOM 446 CD GLU S 29 -2.467 -16.443 3.943 1.00 0.00 C ATOM 447 OE1 GLU S 29 -1.706 -16.103 4.799 1.00 0.00 O ATOM 448 OE2 GLU S 29 -3.480 -17.306 4.140 1.00 0.00 O ATOM 0 H GLU S 29 0.027 -15.346 1.403 1.00 0.00 H new ATOM 0 HA GLU S 29 -0.282 -17.699 2.951 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -1.876 -16.695 0.541 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -2.425 -17.938 1.648 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -1.806 -15.051 2.433 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -3.412 -15.693 2.154 1.00 0.00 H new ATOM 456 N ARG S 30 0.675 -18.113 -0.131 1.00 0.00 N ATOM 457 CA ARG S 30 1.177 -19.037 -1.129 1.00 0.00 C ATOM 458 C ARG S 30 2.626 -19.466 -0.841 1.00 0.00 C ATOM 459 O ARG S 30 3.171 -20.200 -1.670 1.00 0.00 O ATOM 460 CB ARG S 30 1.040 -18.393 -2.528 1.00 0.00 C ATOM 461 CG ARG S 30 0.151 -19.194 -3.493 1.00 0.00 C ATOM 462 CD ARG S 30 0.913 -20.261 -4.300 1.00 0.00 C ATOM 463 NE ARG S 30 0.165 -21.513 -4.295 1.00 0.00 N ATOM 464 CZ ARG S 30 0.220 -22.373 -3.256 1.00 0.00 C ATOM 465 NH1 ARG S 30 1.090 -22.173 -2.264 1.00 0.00 N ATOM 466 NH2 ARG S 30 -0.610 -23.414 -3.226 1.00 0.00 N ATOM 0 H ARG S 30 0.793 -17.129 -0.374 1.00 0.00 H new ATOM 0 HA ARG S 30 0.581 -19.949 -1.095 1.00 0.00 H new ATOM 0 HB2 ARG S 30 0.629 -17.390 -2.418 1.00 0.00 H new ATOM 0 HB3 ARG S 30 2.032 -18.285 -2.967 1.00 0.00 H new ATOM 0 HG2 ARG S 30 -0.641 -19.680 -2.924 1.00 0.00 H new ATOM 0 HG3 ARG S 30 -0.331 -18.504 -4.185 1.00 0.00 H new ATOM 0 HD2 ARG S 30 1.060 -19.919 -5.324 1.00 0.00 H new ATOM 0 HD3 ARG S 30 1.903 -20.417 -3.871 1.00 0.00 H new ATOM 0 HE ARG S 30 -0.417 -21.746 -5.100 1.00 0.00 H new ATOM 0 HH11 ARG S 30 1.716 -21.368 -2.289 1.00 0.00 H new ATOM 0 HH12 ARG S 30 1.129 -22.825 -1.480 1.00 0.00 H new ATOM 0 HH21 ARG S 30 -1.279 -23.555 -3.983 1.00 0.00 H new ATOM 0 HH22 ARG S 30 -0.577 -24.070 -2.446 1.00 0.00 H new ATOM 480 N TYR S 31 3.190 -19.036 0.321 1.00 0.00 N ATOM 481 CA TYR S 31 4.596 -19.168 0.769 1.00 0.00 C ATOM 482 C TYR S 31 5.242 -20.552 0.548 1.00 0.00 C ATOM 483 O TYR S 31 6.454 -20.706 0.537 1.00 0.00 O ATOM 484 CB TYR S 31 4.716 -18.727 2.249 1.00 0.00 C ATOM 485 CG TYR S 31 6.017 -19.110 2.909 1.00 0.00 C ATOM 486 CD1 TYR S 31 7.127 -18.274 2.847 1.00 0.00 C ATOM 487 CD2 TYR S 31 6.132 -20.335 3.568 1.00 0.00 C ATOM 488 CE1 TYR S 31 8.335 -18.662 3.410 1.00 0.00 C ATOM 489 CE2 TYR S 31 7.340 -20.728 4.127 1.00 0.00 C ATOM 490 CZ TYR S 31 8.443 -19.892 4.048 1.00 0.00 C ATOM 491 OH TYR S 31 9.655 -20.258 4.594 1.00 0.00 O ATOM 0 H TYR S 31 2.626 -18.551 1.019 1.00 0.00 H new ATOM 0 HA TYR S 31 5.170 -18.505 0.122 1.00 0.00 H new ATOM 0 HB2 TYR S 31 4.600 -17.645 2.304 1.00 0.00 H new ATOM 0 HB3 TYR S 31 3.893 -19.165 2.814 1.00 0.00 H new ATOM 0 HD1 TYR S 31 7.048 -17.315 2.357 1.00 0.00 H new ATOM 0 HD2 TYR S 31 5.272 -20.984 3.644 1.00 0.00 H new ATOM 0 HE1 TYR S 31 9.192 -18.007 3.352 1.00 0.00 H new ATOM 0 HE2 TYR S 31 7.421 -21.684 4.623 1.00 0.00 H new ATOM 0 HH TYR S 31 9.574 -21.143 5.007 1.00 0.00 H new ATOM 501 N ASN S 32 4.378 -21.547 0.324 1.00 0.00 N ATOM 502 CA ASN S 32 4.822 -22.852 -0.160 1.00 0.00 C ATOM 503 C ASN S 32 5.761 -22.709 -1.399 1.00 0.00 C ATOM 504 O ASN S 32 6.605 -23.554 -1.664 1.00 0.00 O ATOM 505 CB ASN S 32 3.608 -23.749 -0.509 1.00 0.00 C ATOM 506 CG ASN S 32 2.400 -23.630 0.450 1.00 0.00 C ATOM 507 OD1 ASN S 32 2.357 -22.831 1.370 1.00 0.00 O ATOM 508 ND2 ASN S 32 1.361 -24.407 0.120 1.00 0.00 N ATOM 0 H ASN S 32 3.371 -21.471 0.470 1.00 0.00 H new ATOM 0 HA ASN S 32 5.389 -23.325 0.642 1.00 0.00 H new ATOM 0 HB2 ASN S 32 3.275 -23.505 -1.518 1.00 0.00 H new ATOM 0 HB3 ASN S 32 3.937 -24.788 -0.525 1.00 0.00 H new ATOM 0 HD21 ASN S 32 0.490 -24.344 0.646 1.00 0.00 H new ATOM 0 HD22 ASN S 32 1.441 -25.062 -0.658 1.00 0.00 H new ATOM 515 N MET S 33 5.543 -21.580 -2.113 1.00 0.00 N ATOM 516 CA MET S 33 6.361 -21.061 -3.202 1.00 0.00 C ATOM 517 C MET S 33 7.038 -19.752 -2.710 1.00 0.00 C ATOM 518 O MET S 33 6.571 -19.131 -1.763 1.00 0.00 O ATOM 519 CB MET S 33 5.428 -20.754 -4.391 1.00 0.00 C ATOM 520 CG MET S 33 5.143 -21.951 -5.310 1.00 0.00 C ATOM 521 SD MET S 33 4.700 -23.465 -4.434 1.00 0.00 S ATOM 522 CE MET S 33 6.258 -24.361 -4.620 1.00 0.00 C ATOM 0 H MET S 33 4.740 -20.981 -1.922 1.00 0.00 H new ATOM 0 HA MET S 33 7.124 -21.777 -3.508 1.00 0.00 H new ATOM 0 HB2 MET S 33 4.481 -20.377 -4.004 1.00 0.00 H new ATOM 0 HB3 MET S 33 5.870 -19.955 -4.985 1.00 0.00 H new ATOM 0 HG2 MET S 33 4.333 -21.688 -5.991 1.00 0.00 H new ATOM 0 HG3 MET S 33 6.024 -22.143 -5.922 1.00 0.00 H new ATOM 0 HE1 MET S 33 6.427 -24.984 -3.741 1.00 0.00 H new ATOM 0 HE2 MET S 33 6.211 -24.991 -5.508 1.00 0.00 H new ATOM 0 HE3 MET S 33 7.077 -23.649 -4.723 1.00 0.00 H new ATOM 532 N PRO S 34 8.151 -19.339 -3.385 1.00 0.00 N ATOM 533 CA PRO S 34 8.975 -18.214 -2.921 1.00 0.00 C ATOM 534 C PRO S 34 8.253 -16.847 -2.839 1.00 0.00 C ATOM 535 O PRO S 34 7.578 -16.438 -3.776 1.00 0.00 O ATOM 536 CB PRO S 34 10.133 -18.138 -3.935 1.00 0.00 C ATOM 537 CG PRO S 34 10.111 -19.467 -4.694 1.00 0.00 C ATOM 538 CD PRO S 34 8.663 -19.946 -4.616 1.00 0.00 C ATOM 0 HA PRO S 34 9.283 -18.400 -1.892 1.00 0.00 H new ATOM 0 HB2 PRO S 34 10.002 -17.297 -4.616 1.00 0.00 H new ATOM 0 HB3 PRO S 34 11.087 -17.993 -3.429 1.00 0.00 H new ATOM 0 HG2 PRO S 34 10.427 -19.335 -5.729 1.00 0.00 H new ATOM 0 HG3 PRO S 34 10.790 -20.190 -4.243 1.00 0.00 H new ATOM 0 HD2 PRO S 34 8.090 -19.626 -5.486 1.00 0.00 H new ATOM 0 HD3 PRO S 34 8.605 -21.034 -4.578 1.00 0.00 H new ATOM 546 N VAL S 35 8.444 -16.161 -1.688 1.00 0.00 N ATOM 547 CA VAL S 35 7.901 -14.811 -1.507 1.00 0.00 C ATOM 548 C VAL S 35 8.932 -13.983 -0.716 1.00 0.00 C ATOM 549 O VAL S 35 9.419 -14.392 0.325 1.00 0.00 O ATOM 550 CB VAL S 35 6.533 -14.823 -0.774 1.00 0.00 C ATOM 551 CG1 VAL S 35 5.491 -13.993 -1.536 1.00 0.00 C ATOM 552 CG2 VAL S 35 6.002 -16.239 -0.532 1.00 0.00 C ATOM 0 H VAL S 35 8.963 -16.520 -0.887 1.00 0.00 H new ATOM 0 HA VAL S 35 7.722 -14.367 -2.486 1.00 0.00 H new ATOM 0 HB VAL S 35 6.707 -14.370 0.202 1.00 0.00 H new ATOM 0 HG11 VAL S 35 4.542 -14.019 -1.000 1.00 0.00 H new ATOM 0 HG12 VAL S 35 5.835 -12.962 -1.615 1.00 0.00 H new ATOM 0 HG13 VAL S 35 5.355 -14.408 -2.535 1.00 0.00 H new ATOM 0 HG21 VAL S 35 5.043 -16.185 -0.016 1.00 0.00 H new ATOM 0 HG22 VAL S 35 5.872 -16.747 -1.488 1.00 0.00 H new ATOM 0 HG23 VAL S 35 6.712 -16.794 0.080 1.00 0.00 H new ATOM 562 N ILE S 36 9.242 -12.796 -1.277 1.00 0.00 N ATOM 563 CA ILE S 36 10.295 -11.969 -0.691 1.00 0.00 C ATOM 564 C ILE S 36 9.716 -11.090 0.439 1.00 0.00 C ATOM 565 O ILE S 36 9.438 -9.911 0.267 1.00 0.00 O ATOM 566 CB ILE S 36 10.993 -11.160 -1.809 1.00 0.00 C ATOM 567 CG1 ILE S 36 11.490 -12.106 -2.925 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.144 -10.316 -1.246 1.00 0.00 C ATOM 569 CD1 ILE S 36 12.621 -11.538 -3.795 1.00 0.00 C ATOM 0 H ILE S 36 8.792 -12.406 -2.105 1.00 0.00 H new ATOM 0 HA ILE S 36 11.058 -12.593 -0.226 1.00 0.00 H new ATOM 0 HB ILE S 36 10.265 -10.473 -2.240 1.00 0.00 H new ATOM 0 HG12 ILE S 36 11.833 -13.035 -2.469 1.00 0.00 H new ATOM 0 HG13 ILE S 36 10.648 -12.359 -3.569 1.00 0.00 H new ATOM 0 HG21 ILE S 36 12.616 -9.758 -2.055 1.00 0.00 H new ATOM 0 HG22 ILE S 36 11.755 -9.619 -0.504 1.00 0.00 H new ATOM 0 HG23 ILE S 36 12.880 -10.970 -0.779 1.00 0.00 H new ATOM 0 HD11 ILE S 36 12.903 -12.272 -4.550 1.00 0.00 H new ATOM 0 HD12 ILE S 36 12.280 -10.626 -4.285 1.00 0.00 H new ATOM 0 HD13 ILE S 36 13.484 -11.312 -3.168 1.00 0.00 H new ATOM 581 N ALA S 37 9.594 -11.718 1.625 1.00 0.00 N ATOM 582 CA ALA S 37 9.043 -10.983 2.769 1.00 0.00 C ATOM 583 C ALA S 37 9.873 -9.733 3.129 1.00 0.00 C ATOM 584 O ALA S 37 9.324 -8.680 3.422 1.00 0.00 O ATOM 585 CB ALA S 37 8.913 -11.905 3.985 1.00 0.00 C ATOM 0 H ALA S 37 9.857 -12.686 1.808 1.00 0.00 H new ATOM 0 HA ALA S 37 8.054 -10.633 2.473 1.00 0.00 H new ATOM 0 HB1 ALA S 37 8.503 -11.344 4.825 1.00 0.00 H new ATOM 0 HB2 ALA S 37 8.248 -12.734 3.743 1.00 0.00 H new ATOM 0 HB3 ALA S 37 9.895 -12.294 4.254 1.00 0.00 H new ATOM 591 N GLU S 38 11.212 -9.878 3.063 1.00 0.00 N ATOM 592 CA GLU S 38 12.107 -8.745 3.348 1.00 0.00 C ATOM 593 C GLU S 38 11.762 -7.493 2.499 1.00 0.00 C ATOM 594 O GLU S 38 11.915 -6.350 2.932 1.00 0.00 O ATOM 595 CB GLU S 38 13.580 -9.155 3.132 1.00 0.00 C ATOM 596 CG GLU S 38 13.781 -10.063 1.906 1.00 0.00 C ATOM 597 CD GLU S 38 15.197 -10.010 1.327 1.00 0.00 C ATOM 598 OE1 GLU S 38 16.076 -9.311 1.729 1.00 0.00 O ATOM 599 OE2 GLU S 38 15.317 -10.829 0.266 1.00 0.00 O ATOM 0 H GLU S 38 11.686 -10.748 2.821 1.00 0.00 H new ATOM 0 HA GLU S 38 11.960 -8.474 4.394 1.00 0.00 H new ATOM 0 HB2 GLU S 38 14.187 -8.257 3.015 1.00 0.00 H new ATOM 0 HB3 GLU S 38 13.941 -9.671 4.022 1.00 0.00 H new ATOM 0 HG2 GLU S 38 13.550 -11.091 2.185 1.00 0.00 H new ATOM 0 HG3 GLU S 38 13.070 -9.775 1.131 1.00 0.00 H new ATOM 607 N ALA S 39 11.270 -7.767 1.274 1.00 0.00 N ATOM 608 CA ALA S 39 10.936 -6.682 0.363 1.00 0.00 C ATOM 609 C ALA S 39 9.817 -5.796 0.934 1.00 0.00 C ATOM 610 O ALA S 39 9.735 -4.629 0.621 1.00 0.00 O ATOM 611 CB ALA S 39 10.550 -7.218 -1.022 1.00 0.00 C ATOM 0 H ALA S 39 11.103 -8.705 0.911 1.00 0.00 H new ATOM 0 HA ALA S 39 11.828 -6.066 0.250 1.00 0.00 H new ATOM 0 HB1 ALA S 39 10.306 -6.384 -1.680 1.00 0.00 H new ATOM 0 HB2 ALA S 39 11.386 -7.778 -1.441 1.00 0.00 H new ATOM 0 HB3 ALA S 39 9.684 -7.873 -0.930 1.00 0.00 H new ATOM 617 N VAL S 40 8.985 -6.391 1.820 1.00 0.00 N ATOM 618 CA VAL S 40 7.897 -5.629 2.434 1.00 0.00 C ATOM 619 C VAL S 40 8.417 -4.353 3.131 1.00 0.00 C ATOM 620 O VAL S 40 7.791 -3.297 3.117 1.00 0.00 O ATOM 621 CB VAL S 40 7.110 -6.542 3.411 1.00 0.00 C ATOM 622 CG1 VAL S 40 7.703 -6.643 4.828 1.00 0.00 C ATOM 623 CG2 VAL S 40 5.640 -6.126 3.505 1.00 0.00 C ATOM 0 H VAL S 40 9.049 -7.366 2.113 1.00 0.00 H new ATOM 0 HA VAL S 40 7.218 -5.294 1.650 1.00 0.00 H new ATOM 0 HB VAL S 40 7.195 -7.535 2.971 1.00 0.00 H new ATOM 0 HG11 VAL S 40 7.083 -7.303 5.436 1.00 0.00 H new ATOM 0 HG12 VAL S 40 8.714 -7.046 4.771 1.00 0.00 H new ATOM 0 HG13 VAL S 40 7.732 -5.652 5.282 1.00 0.00 H new ATOM 0 HG21 VAL S 40 5.119 -6.787 4.198 1.00 0.00 H new ATOM 0 HG22 VAL S 40 5.575 -5.099 3.864 1.00 0.00 H new ATOM 0 HG23 VAL S 40 5.178 -6.196 2.520 1.00 0.00 H new ATOM 633 N GLU S 41 9.594 -4.532 3.757 1.00 0.00 N ATOM 634 CA GLU S 41 10.184 -3.449 4.531 1.00 0.00 C ATOM 635 C GLU S 41 10.948 -2.503 3.598 1.00 0.00 C ATOM 636 O GLU S 41 10.859 -1.289 3.695 1.00 0.00 O ATOM 637 CB GLU S 41 11.072 -4.048 5.632 1.00 0.00 C ATOM 638 CG GLU S 41 11.778 -2.975 6.484 1.00 0.00 C ATOM 639 CD GLU S 41 12.157 -3.506 7.869 1.00 0.00 C ATOM 640 OE1 GLU S 41 12.022 -4.639 8.222 1.00 0.00 O ATOM 641 OE2 GLU S 41 12.612 -2.529 8.674 1.00 0.00 O ATOM 0 H GLU S 41 10.136 -5.396 3.739 1.00 0.00 H new ATOM 0 HA GLU S 41 9.411 -2.855 5.018 1.00 0.00 H new ATOM 0 HB2 GLU S 41 10.463 -4.677 6.281 1.00 0.00 H new ATOM 0 HB3 GLU S 41 11.822 -4.694 5.175 1.00 0.00 H new ATOM 0 HG2 GLU S 41 12.675 -2.634 5.968 1.00 0.00 H new ATOM 0 HG3 GLU S 41 11.124 -2.110 6.593 1.00 0.00 H new ATOM 649 N ARG S 42 11.698 -3.125 2.677 1.00 0.00 N ATOM 650 CA ARG S 42 12.534 -2.327 1.782 1.00 0.00 C ATOM 651 C ARG S 42 11.694 -1.467 0.806 1.00 0.00 C ATOM 652 O ARG S 42 12.088 -0.386 0.403 1.00 0.00 O ATOM 653 CB ARG S 42 13.467 -3.290 1.045 1.00 0.00 C ATOM 654 CG ARG S 42 14.537 -3.883 1.984 1.00 0.00 C ATOM 655 CD ARG S 42 14.984 -5.295 1.584 1.00 0.00 C ATOM 656 NE ARG S 42 15.196 -5.400 0.144 1.00 0.00 N ATOM 657 CZ ARG S 42 16.311 -4.963 -0.478 1.00 0.00 C ATOM 658 NH1 ARG S 42 17.319 -4.455 0.225 1.00 0.00 N ATOM 659 NH2 ARG S 42 16.391 -5.043 -1.806 1.00 0.00 N ATOM 0 H ARG S 42 11.742 -4.134 2.538 1.00 0.00 H new ATOM 0 HA ARG S 42 13.117 -1.610 2.360 1.00 0.00 H new ATOM 0 HB2 ARG S 42 12.882 -4.098 0.605 1.00 0.00 H new ATOM 0 HB3 ARG S 42 13.955 -2.766 0.223 1.00 0.00 H new ATOM 0 HG2 ARG S 42 15.405 -3.224 1.995 1.00 0.00 H new ATOM 0 HG3 ARG S 42 14.144 -3.909 3.000 1.00 0.00 H new ATOM 0 HD2 ARG S 42 15.906 -5.548 2.108 1.00 0.00 H new ATOM 0 HD3 ARG S 42 14.231 -6.018 1.896 1.00 0.00 H new ATOM 0 HE ARG S 42 14.463 -5.826 -0.422 1.00 0.00 H new ATOM 0 HH11 ARG S 42 17.252 -4.394 1.241 1.00 0.00 H new ATOM 0 HH12 ARG S 42 18.159 -4.127 -0.252 1.00 0.00 H new ATOM 0 HH21 ARG S 42 15.614 -5.431 -2.341 1.00 0.00 H new ATOM 0 HH22 ARG S 42 17.229 -4.716 -2.287 1.00 0.00 H new ATOM 673 N GLU S 43 10.504 -2.008 0.483 1.00 0.00 N ATOM 674 CA GLU S 43 9.563 -1.347 -0.421 1.00 0.00 C ATOM 675 C GLU S 43 8.659 -0.372 0.357 1.00 0.00 C ATOM 676 O GLU S 43 7.698 0.169 -0.182 1.00 0.00 O ATOM 677 CB GLU S 43 8.715 -2.416 -1.147 1.00 0.00 C ATOM 678 CG GLU S 43 9.426 -3.201 -2.275 1.00 0.00 C ATOM 679 CD GLU S 43 10.957 -3.238 -2.181 1.00 0.00 C ATOM 680 OE1 GLU S 43 11.671 -2.368 -2.588 1.00 0.00 O ATOM 681 OE2 GLU S 43 11.438 -4.352 -1.612 1.00 0.00 O ATOM 0 H GLU S 43 10.177 -2.906 0.840 1.00 0.00 H new ATOM 0 HA GLU S 43 10.119 -0.770 -1.160 1.00 0.00 H new ATOM 0 HB2 GLU S 43 8.356 -3.130 -0.406 1.00 0.00 H new ATOM 0 HB3 GLU S 43 7.837 -1.928 -1.570 1.00 0.00 H new ATOM 0 HG2 GLU S 43 9.053 -4.225 -2.274 1.00 0.00 H new ATOM 0 HG3 GLU S 43 9.147 -2.762 -3.233 1.00 0.00 H new ATOM 689 N GLN S 44 9.010 -0.172 1.641 1.00 0.00 N ATOM 690 CA GLN S 44 8.370 0.843 2.452 1.00 0.00 C ATOM 691 C GLN S 44 9.349 2.019 2.627 1.00 0.00 C ATOM 692 O GLN S 44 10.315 1.930 3.372 1.00 0.00 O ATOM 693 CB GLN S 44 7.985 0.242 3.812 1.00 0.00 C ATOM 694 CG GLN S 44 7.730 1.311 4.883 1.00 0.00 C ATOM 695 CD GLN S 44 6.659 0.853 5.856 1.00 0.00 C ATOM 696 OE1 GLN S 44 5.529 1.534 5.689 1.00 0.00 O flip ATOM 697 NE2 GLN S 44 6.848 -0.019 6.695 1.00 0.00 N flip ATOM 0 H GLN S 44 9.732 -0.705 2.125 1.00 0.00 H new ATOM 0 HA GLN S 44 7.462 1.204 1.970 1.00 0.00 H new ATOM 0 HB2 GLN S 44 7.090 -0.369 3.694 1.00 0.00 H new ATOM 0 HB3 GLN S 44 8.781 -0.421 4.150 1.00 0.00 H new ATOM 0 HG2 GLN S 44 8.654 1.519 5.423 1.00 0.00 H new ATOM 0 HG3 GLN S 44 7.422 2.242 4.408 1.00 0.00 H new ATOM 0 HE21 GLN S 44 7.752 -0.488 6.748 1.00 0.00 H new ATOM 0 HE22 GLN S 44 6.101 -0.276 7.341 1.00 0.00 H new ATOM 706 N PRO S 45 9.052 3.173 1.971 1.00 0.00 N ATOM 707 CA PRO S 45 9.794 4.382 2.280 1.00 0.00 C ATOM 708 C PRO S 45 9.394 4.867 3.691 1.00 0.00 C ATOM 709 O PRO S 45 8.224 5.033 4.005 1.00 0.00 O ATOM 710 CB PRO S 45 9.388 5.372 1.182 1.00 0.00 C ATOM 711 CG PRO S 45 8.061 4.857 0.619 1.00 0.00 C ATOM 712 CD PRO S 45 7.991 3.370 0.981 1.00 0.00 C ATOM 0 HA PRO S 45 10.876 4.249 2.296 1.00 0.00 H new ATOM 0 HB2 PRO S 45 9.276 6.378 1.586 1.00 0.00 H new ATOM 0 HB3 PRO S 45 10.148 5.424 0.403 1.00 0.00 H new ATOM 0 HG2 PRO S 45 7.219 5.402 1.047 1.00 0.00 H new ATOM 0 HG3 PRO S 45 8.016 4.997 -0.461 1.00 0.00 H new ATOM 0 HD2 PRO S 45 7.015 3.109 1.390 1.00 0.00 H new ATOM 0 HD3 PRO S 45 8.147 2.742 0.104 1.00 0.00 H new ATOM 720 N GLU S 46 10.444 5.086 4.513 1.00 0.00 N ATOM 721 CA GLU S 46 10.291 5.500 5.913 1.00 0.00 C ATOM 722 C GLU S 46 9.328 6.696 6.071 1.00 0.00 C ATOM 723 O GLU S 46 8.565 6.798 7.016 1.00 0.00 O ATOM 724 CB GLU S 46 11.676 5.869 6.464 1.00 0.00 C ATOM 725 CG GLU S 46 12.632 4.662 6.524 1.00 0.00 C ATOM 726 CD GLU S 46 14.090 5.119 6.396 1.00 0.00 C ATOM 727 OE1 GLU S 46 14.638 5.286 5.357 1.00 0.00 O ATOM 728 OE2 GLU S 46 14.670 5.320 7.595 1.00 0.00 O ATOM 0 H GLU S 46 11.415 4.979 4.220 1.00 0.00 H new ATOM 0 HA GLU S 46 9.858 4.670 6.471 1.00 0.00 H new ATOM 0 HB2 GLU S 46 12.116 6.646 5.839 1.00 0.00 H new ATOM 0 HB3 GLU S 46 11.565 6.290 7.463 1.00 0.00 H new ATOM 0 HG2 GLU S 46 12.494 4.129 7.465 1.00 0.00 H new ATOM 0 HG3 GLU S 46 12.393 3.962 5.723 1.00 0.00 H new ATOM 736 N HIS S 47 9.416 7.550 5.026 1.00 0.00 N ATOM 737 CA HIS S 47 8.594 8.747 4.834 1.00 0.00 C ATOM 738 C HIS S 47 7.099 8.530 5.180 1.00 0.00 C ATOM 739 O HIS S 47 6.399 9.443 5.574 1.00 0.00 O ATOM 740 CB HIS S 47 8.697 9.196 3.360 1.00 0.00 C ATOM 741 CG HIS S 47 10.130 9.196 2.859 1.00 0.00 C ATOM 742 ND1 HIS S 47 10.505 8.653 1.674 1.00 0.00 N ATOM 743 CD2 HIS S 47 11.281 9.710 3.489 1.00 0.00 C ATOM 744 CE1 HIS S 47 11.839 8.825 1.591 1.00 0.00 C ATOM 745 NE2 HIS S 47 12.329 9.462 2.668 1.00 0.00 N ATOM 0 H HIS S 47 10.088 7.412 4.271 1.00 0.00 H new ATOM 0 HA HIS S 47 8.977 9.505 5.517 1.00 0.00 H new ATOM 0 HB2 HIS S 47 8.096 8.533 2.737 1.00 0.00 H new ATOM 0 HB3 HIS S 47 8.278 10.197 3.257 1.00 0.00 H new ATOM 0 HD2 HIS S 47 11.320 10.208 4.447 1.00 0.00 H new ATOM 0 HE1 HIS S 47 12.442 8.491 0.759 1.00 0.00 H new ATOM 0 HE2 HIS S 47 13.304 9.711 2.835 1.00 0.00 H new ATOM 754 N LEU S 48 6.673 7.267 4.979 1.00 0.00 N ATOM 755 CA LEU S 48 5.296 6.862 5.213 1.00 0.00 C ATOM 756 C LEU S 48 5.283 5.434 5.793 1.00 0.00 C ATOM 757 O LEU S 48 4.683 4.509 5.244 1.00 0.00 O ATOM 758 CB LEU S 48 4.491 6.987 3.903 1.00 0.00 C ATOM 759 CG LEU S 48 5.267 6.608 2.617 1.00 0.00 C ATOM 760 CD1 LEU S 48 4.501 5.611 1.749 1.00 0.00 C ATOM 761 CD2 LEU S 48 5.615 7.857 1.795 1.00 0.00 C ATOM 0 H LEU S 48 7.278 6.513 4.652 1.00 0.00 H new ATOM 0 HA LEU S 48 4.816 7.515 5.943 1.00 0.00 H new ATOM 0 HB2 LEU S 48 3.607 6.353 3.976 1.00 0.00 H new ATOM 0 HB3 LEU S 48 4.139 8.014 3.807 1.00 0.00 H new ATOM 0 HG LEU S 48 6.189 6.126 2.942 1.00 0.00 H new ATOM 0 HD11 LEU S 48 5.087 5.377 0.860 1.00 0.00 H new ATOM 0 HD12 LEU S 48 4.322 4.697 2.316 1.00 0.00 H new ATOM 0 HD13 LEU S 48 3.547 6.046 1.451 1.00 0.00 H new ATOM 0 HD21 LEU S 48 6.159 7.562 0.898 1.00 0.00 H new ATOM 0 HD22 LEU S 48 4.698 8.372 1.510 1.00 0.00 H new ATOM 0 HD23 LEU S 48 6.235 8.525 2.393 1.00 0.00 H new ATOM 773 N ARG S 49 5.946 5.313 6.965 1.00 0.00 N ATOM 774 CA ARG S 49 6.027 3.996 7.602 1.00 0.00 C ATOM 775 C ARG S 49 4.631 3.397 7.948 1.00 0.00 C ATOM 776 O ARG S 49 4.427 2.193 7.968 1.00 0.00 O ATOM 777 CB ARG S 49 6.931 3.988 8.844 1.00 0.00 C ATOM 778 CG ARG S 49 7.483 2.574 9.123 1.00 0.00 C ATOM 779 CD ARG S 49 8.721 2.237 8.271 1.00 0.00 C ATOM 780 NE ARG S 49 9.929 2.265 9.092 1.00 0.00 N ATOM 781 CZ ARG S 49 10.292 1.214 9.864 1.00 0.00 C ATOM 782 NH1 ARG S 49 9.564 0.099 9.851 1.00 0.00 N ATOM 783 NH2 ARG S 49 11.372 1.302 10.639 1.00 0.00 N ATOM 0 H ARG S 49 6.409 6.074 7.462 1.00 0.00 H new ATOM 0 HA ARG S 49 6.485 3.353 6.850 1.00 0.00 H new ATOM 0 HB2 ARG S 49 7.759 4.682 8.699 1.00 0.00 H new ATOM 0 HB3 ARG S 49 6.368 4.339 9.709 1.00 0.00 H new ATOM 0 HG2 ARG S 49 7.741 2.492 10.179 1.00 0.00 H new ATOM 0 HG3 ARG S 49 6.702 1.839 8.927 1.00 0.00 H new ATOM 0 HD2 ARG S 49 8.603 1.251 7.821 1.00 0.00 H new ATOM 0 HD3 ARG S 49 8.813 2.952 7.453 1.00 0.00 H new ATOM 0 HE ARG S 49 10.515 3.100 9.083 1.00 0.00 H new ATOM 0 HH11 ARG S 49 8.735 0.038 9.260 1.00 0.00 H new ATOM 0 HH12 ARG S 49 9.836 -0.694 10.432 1.00 0.00 H new ATOM 0 HH21 ARG S 49 11.923 2.160 10.650 1.00 0.00 H new ATOM 0 HH22 ARG S 49 11.647 0.511 11.222 1.00 0.00 H new ATOM 797 N SER S 50 3.667 4.300 8.207 1.00 0.00 N ATOM 798 CA SER S 50 2.337 3.784 8.539 1.00 0.00 C ATOM 799 C SER S 50 1.623 3.224 7.287 1.00 0.00 C ATOM 800 O SER S 50 0.772 2.350 7.378 1.00 0.00 O ATOM 801 CB SER S 50 1.509 4.888 9.224 1.00 0.00 C ATOM 802 OG SER S 50 0.349 4.397 9.874 1.00 0.00 O ATOM 0 H SER S 50 3.772 5.315 8.195 1.00 0.00 H new ATOM 0 HA SER S 50 2.444 2.952 9.235 1.00 0.00 H new ATOM 0 HB2 SER S 50 2.135 5.403 9.953 1.00 0.00 H new ATOM 0 HB3 SER S 50 1.214 5.627 8.479 1.00 0.00 H new ATOM 0 HG SER S 50 -0.133 5.142 10.290 1.00 0.00 H new ATOM 808 N TRP S 51 2.006 3.753 6.109 1.00 0.00 N ATOM 809 CA TRP S 51 1.227 3.493 4.898 1.00 0.00 C ATOM 810 C TRP S 51 1.297 2.017 4.476 1.00 0.00 C ATOM 811 O TRP S 51 0.279 1.365 4.278 1.00 0.00 O ATOM 812 CB TRP S 51 1.740 4.430 3.801 1.00 0.00 C ATOM 813 CG TRP S 51 1.015 4.284 2.479 1.00 0.00 C ATOM 814 CD1 TRP S 51 1.625 4.005 1.254 1.00 0.00 C ATOM 815 CD2 TRP S 51 -0.392 4.473 2.202 1.00 0.00 C ATOM 816 NE1 TRP S 51 0.696 4.038 0.274 1.00 0.00 N ATOM 817 CE2 TRP S 51 -0.554 4.307 0.807 1.00 0.00 C ATOM 818 CE3 TRP S 51 -1.478 4.772 2.979 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -1.786 4.448 0.229 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -2.738 4.909 2.396 1.00 0.00 C ATOM 821 CH2 TRP S 51 -2.894 4.746 1.021 1.00 0.00 C ATOM 0 H TRP S 51 2.826 4.345 5.977 1.00 0.00 H new ATOM 0 HA TRP S 51 0.172 3.690 5.087 1.00 0.00 H new ATOM 0 HB2 TRP S 51 1.646 5.460 4.144 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.802 4.242 3.644 1.00 0.00 H new ATOM 0 HD1 TRP S 51 2.675 3.796 1.112 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.887 3.887 -0.716 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -1.360 4.902 4.045 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -1.900 4.329 -0.838 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -3.594 5.142 3.012 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -3.870 4.850 0.570 1.00 0.00 H new ATOM 832 N PHE S 52 2.547 1.516 4.359 1.00 0.00 N ATOM 833 CA PHE S 52 2.692 0.100 4.003 1.00 0.00 C ATOM 834 C PHE S 52 2.035 -0.765 5.093 1.00 0.00 C ATOM 835 O PHE S 52 1.318 -1.713 4.821 1.00 0.00 O ATOM 836 CB PHE S 52 4.168 -0.309 3.807 1.00 0.00 C ATOM 837 CG PHE S 52 4.386 -1.477 2.878 1.00 0.00 C ATOM 838 CD1 PHE S 52 3.726 -2.692 3.049 1.00 0.00 C ATOM 839 CD2 PHE S 52 5.280 -1.363 1.817 1.00 0.00 C ATOM 840 CE1 PHE S 52 3.931 -3.741 2.174 1.00 0.00 C ATOM 841 CE2 PHE S 52 5.491 -2.412 0.938 1.00 0.00 C ATOM 842 CZ PHE S 52 4.816 -3.607 1.110 1.00 0.00 C ATOM 0 H PHE S 52 3.414 2.036 4.497 1.00 0.00 H new ATOM 0 HA PHE S 52 2.193 -0.060 3.047 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.720 0.549 3.423 1.00 0.00 H new ATOM 0 HB3 PHE S 52 4.594 -0.553 4.780 1.00 0.00 H new ATOM 0 HD1 PHE S 52 3.044 -2.815 3.878 1.00 0.00 H new ATOM 0 HD2 PHE S 52 5.820 -0.438 1.677 1.00 0.00 H new ATOM 0 HE1 PHE S 52 3.401 -4.671 2.317 1.00 0.00 H new ATOM 0 HE2 PHE S 52 6.183 -2.297 0.117 1.00 0.00 H new ATOM 0 HZ PHE S 52 4.975 -4.427 0.425 1.00 0.00 H new ATOM 852 N ARG S 53 2.333 -0.384 6.353 1.00 0.00 N ATOM 853 CA ARG S 53 1.905 -1.247 7.443 1.00 0.00 C ATOM 854 C ARG S 53 0.375 -1.391 7.450 1.00 0.00 C ATOM 855 O ARG S 53 -0.160 -2.488 7.385 1.00 0.00 O ATOM 856 CB ARG S 53 2.467 -0.738 8.782 1.00 0.00 C ATOM 857 CG ARG S 53 2.593 -1.842 9.849 1.00 0.00 C ATOM 858 CD ARG S 53 3.956 -2.556 9.830 1.00 0.00 C ATOM 859 NE ARG S 53 4.134 -3.302 8.588 1.00 0.00 N ATOM 860 CZ ARG S 53 5.340 -3.678 8.100 1.00 0.00 C ATOM 861 NH1 ARG S 53 6.446 -3.426 8.793 1.00 0.00 N ATOM 862 NH2 ARG S 53 5.408 -4.302 6.928 1.00 0.00 N ATOM 0 H ARG S 53 2.836 0.462 6.619 1.00 0.00 H new ATOM 0 HA ARG S 53 2.310 -2.248 7.292 1.00 0.00 H new ATOM 0 HB2 ARG S 53 3.448 -0.294 8.611 1.00 0.00 H new ATOM 0 HB3 ARG S 53 1.821 0.053 9.162 1.00 0.00 H new ATOM 0 HG2 ARG S 53 2.434 -1.405 10.835 1.00 0.00 H new ATOM 0 HG3 ARG S 53 1.803 -2.578 9.695 1.00 0.00 H new ATOM 0 HD2 ARG S 53 4.756 -1.824 9.938 1.00 0.00 H new ATOM 0 HD3 ARG S 53 4.028 -3.234 10.680 1.00 0.00 H new ATOM 0 HE ARG S 53 3.301 -3.555 8.056 1.00 0.00 H new ATOM 0 HH11 ARG S 53 6.387 -2.949 9.693 1.00 0.00 H new ATOM 0 HH12 ARG S 53 7.354 -3.709 8.425 1.00 0.00 H new ATOM 0 HH21 ARG S 53 4.555 -4.495 6.403 1.00 0.00 H new ATOM 0 HH22 ARG S 53 6.313 -4.588 6.554 1.00 0.00 H new ATOM 876 N GLU S 54 -0.280 -0.221 7.470 1.00 0.00 N ATOM 877 CA GLU S 54 -1.732 -0.139 7.450 1.00 0.00 C ATOM 878 C GLU S 54 -2.310 -0.870 6.220 1.00 0.00 C ATOM 879 O GLU S 54 -3.208 -1.693 6.319 1.00 0.00 O ATOM 880 CB GLU S 54 -2.145 1.340 7.501 1.00 0.00 C ATOM 881 CG GLU S 54 -3.667 1.546 7.585 1.00 0.00 C ATOM 882 CD GLU S 54 -4.025 2.982 7.991 1.00 0.00 C ATOM 883 OE1 GLU S 54 -4.827 3.261 8.824 1.00 0.00 O ATOM 884 OE2 GLU S 54 -3.321 3.900 7.301 1.00 0.00 O ATOM 0 H GLU S 54 0.187 0.685 7.500 1.00 0.00 H new ATOM 0 HA GLU S 54 -2.145 -0.643 8.324 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -1.674 1.812 8.363 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -1.766 1.846 6.614 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -4.119 1.318 6.620 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -4.089 0.848 8.308 1.00 0.00 H new ATOM 892 N ARG S 55 -1.732 -0.537 5.047 1.00 0.00 N ATOM 893 CA ARG S 55 -2.307 -1.101 3.829 1.00 0.00 C ATOM 894 C ARG S 55 -2.118 -2.626 3.745 1.00 0.00 C ATOM 895 O ARG S 55 -2.866 -3.308 3.052 1.00 0.00 O ATOM 896 CB ARG S 55 -1.751 -0.411 2.575 1.00 0.00 C ATOM 897 CG ARG S 55 -0.440 -1.018 2.044 1.00 0.00 C ATOM 898 CD ARG S 55 0.215 -0.185 0.953 1.00 0.00 C ATOM 899 NE ARG S 55 -0.790 0.297 0.016 1.00 0.00 N ATOM 900 CZ ARG S 55 -0.481 1.233 -0.894 1.00 0.00 C ATOM 901 NH1 ARG S 55 0.774 1.601 -1.056 1.00 0.00 N ATOM 902 NH2 ARG S 55 -1.405 1.777 -1.658 1.00 0.00 N ATOM 0 H ARG S 55 -0.925 0.076 4.927 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.379 -0.911 3.874 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -2.503 -0.455 1.787 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.585 0.643 2.798 1.00 0.00 H new ATOM 0 HG2 ARG S 55 0.260 -1.133 2.872 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -0.642 -2.016 1.656 1.00 0.00 H new ATOM 0 HD2 ARG S 55 0.743 0.659 1.397 1.00 0.00 H new ATOM 0 HD3 ARG S 55 0.958 -0.783 0.425 1.00 0.00 H new ATOM 0 HE ARG S 55 -1.737 -0.080 0.052 1.00 0.00 H new ATOM 0 HH11 ARG S 55 1.508 1.174 -0.490 1.00 0.00 H new ATOM 0 HH12 ARG S 55 1.012 2.312 -1.747 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -2.379 1.488 -1.565 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -1.147 2.487 -2.343 1.00 0.00 H new ATOM 916 N LEU S 56 -1.090 -3.139 4.456 1.00 0.00 N ATOM 917 CA LEU S 56 -0.838 -4.579 4.392 1.00 0.00 C ATOM 918 C LEU S 56 -2.066 -5.352 4.897 1.00 0.00 C ATOM 919 O LEU S 56 -2.443 -6.389 4.357 1.00 0.00 O ATOM 920 CB LEU S 56 0.483 -4.957 5.104 1.00 0.00 C ATOM 921 CG LEU S 56 0.393 -5.418 6.579 1.00 0.00 C ATOM 922 CD1 LEU S 56 -0.121 -6.866 6.711 1.00 0.00 C ATOM 923 CD2 LEU S 56 1.743 -5.251 7.298 1.00 0.00 C ATOM 0 H LEU S 56 -0.456 -2.604 5.049 1.00 0.00 H new ATOM 0 HA LEU S 56 -0.691 -4.874 3.353 1.00 0.00 H new ATOM 0 HB2 LEU S 56 0.958 -5.753 4.531 1.00 0.00 H new ATOM 0 HB3 LEU S 56 1.147 -4.094 5.061 1.00 0.00 H new ATOM 0 HG LEU S 56 -0.338 -4.772 7.064 1.00 0.00 H new ATOM 0 HD11 LEU S 56 -0.166 -7.142 7.765 1.00 0.00 H new ATOM 0 HD12 LEU S 56 -1.117 -6.940 6.274 1.00 0.00 H new ATOM 0 HD13 LEU S 56 0.556 -7.541 6.188 1.00 0.00 H new ATOM 0 HD21 LEU S 56 1.648 -5.583 8.332 1.00 0.00 H new ATOM 0 HD22 LEU S 56 2.501 -5.850 6.793 1.00 0.00 H new ATOM 0 HD23 LEU S 56 2.038 -4.202 7.280 1.00 0.00 H new ATOM 935 N ILE S 57 -2.684 -4.752 5.937 1.00 0.00 N ATOM 936 CA ILE S 57 -3.867 -5.340 6.554 1.00 0.00 C ATOM 937 C ILE S 57 -5.034 -5.378 5.542 1.00 0.00 C ATOM 938 O ILE S 57 -5.805 -6.326 5.488 1.00 0.00 O ATOM 939 CB ILE S 57 -4.200 -4.576 7.854 1.00 0.00 C ATOM 940 CG1 ILE S 57 -3.047 -4.704 8.879 1.00 0.00 C ATOM 941 CG2 ILE S 57 -5.525 -5.022 8.489 1.00 0.00 C ATOM 942 CD1 ILE S 57 -2.468 -3.348 9.281 1.00 0.00 C ATOM 0 H ILE S 57 -2.380 -3.872 6.354 1.00 0.00 H new ATOM 0 HA ILE S 57 -3.678 -6.376 6.834 1.00 0.00 H new ATOM 0 HB ILE S 57 -4.318 -3.530 7.572 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -3.411 -5.218 9.768 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -2.256 -5.322 8.455 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -5.704 -4.449 9.399 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -6.341 -4.851 7.787 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -5.473 -6.083 8.733 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -1.663 -3.495 10.001 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -2.077 -2.843 8.398 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -3.251 -2.737 9.731 1.00 0.00 H new ATOM 954 N ALA S 58 -5.080 -4.304 4.728 1.00 0.00 N ATOM 955 CA ALA S 58 -6.090 -4.220 3.677 1.00 0.00 C ATOM 956 C ALA S 58 -5.820 -5.255 2.565 1.00 0.00 C ATOM 957 O ALA S 58 -6.716 -5.891 2.026 1.00 0.00 O ATOM 958 CB ALA S 58 -6.097 -2.795 3.105 1.00 0.00 C ATOM 0 H ALA S 58 -4.445 -3.508 4.781 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.068 -4.447 4.101 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -6.849 -2.722 2.319 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -6.332 -2.086 3.898 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.115 -2.564 2.691 1.00 0.00 H new ATOM 964 N HIS S 59 -4.525 -5.397 2.244 1.00 0.00 N ATOM 965 CA HIS S 59 -4.147 -6.271 1.144 1.00 0.00 C ATOM 966 C HIS S 59 -4.409 -7.741 1.452 1.00 0.00 C ATOM 967 O HIS S 59 -4.962 -8.459 0.626 1.00 0.00 O ATOM 968 CB HIS S 59 -2.683 -6.037 0.750 1.00 0.00 C ATOM 969 CG HIS S 59 -2.699 -5.106 -0.426 1.00 0.00 C ATOM 970 ND1 HIS S 59 -3.142 -5.457 -1.652 1.00 0.00 N ATOM 971 CD2 HIS S 59 -2.304 -3.755 -0.453 1.00 0.00 C ATOM 972 CE1 HIS S 59 -3.020 -4.337 -2.410 1.00 0.00 C ATOM 973 NE2 HIS S 59 -2.522 -3.339 -1.690 1.00 0.00 N ATOM 0 H HIS S 59 -3.751 -4.931 2.718 1.00 0.00 H new ATOM 0 HA HIS S 59 -4.780 -6.015 0.294 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.123 -5.604 1.579 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.196 -6.978 0.493 1.00 0.00 H new ATOM 0 HD1 HIS S 59 -3.493 -6.368 -1.946 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -1.905 -3.177 0.367 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -3.290 -4.268 -3.453 1.00 0.00 H new ATOM 982 N ARG S 60 -4.016 -8.146 2.668 1.00 0.00 N ATOM 983 CA ARG S 60 -4.290 -9.528 3.064 1.00 0.00 C ATOM 984 C ARG S 60 -5.810 -9.814 3.036 1.00 0.00 C ATOM 985 O ARG S 60 -6.259 -10.884 2.637 1.00 0.00 O ATOM 986 CB ARG S 60 -3.660 -9.819 4.436 1.00 0.00 C ATOM 987 CG ARG S 60 -4.227 -8.945 5.559 1.00 0.00 C ATOM 988 CD ARG S 60 -3.663 -9.250 6.944 1.00 0.00 C ATOM 989 NE ARG S 60 -4.531 -8.612 7.930 1.00 0.00 N ATOM 990 CZ ARG S 60 -4.577 -8.984 9.230 1.00 0.00 C ATOM 991 NH1 ARG S 60 -3.742 -9.915 9.683 1.00 0.00 N ATOM 992 NH2 ARG S 60 -5.463 -8.423 10.047 1.00 0.00 N ATOM 0 H ARG S 60 -3.534 -7.571 3.359 1.00 0.00 H new ATOM 0 HA ARG S 60 -3.831 -10.207 2.345 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -3.818 -10.868 4.686 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -2.583 -9.665 4.374 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -4.031 -7.899 5.323 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -5.310 -9.068 5.586 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -3.622 -10.326 7.111 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -2.644 -8.874 7.033 1.00 0.00 H new ATOM 0 HE ARG S 60 -5.133 -7.848 7.623 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -3.068 -10.347 9.051 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -3.775 -10.197 10.663 1.00 0.00 H new ATOM 0 HH21 ARG S 60 -6.106 -7.714 9.693 1.00 0.00 H new ATOM 0 HH22 ARG S 60 -5.500 -8.701 11.028 1.00 0.00 H new ATOM 1006 N LEU S 61 -6.572 -8.776 3.441 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.030 -8.832 3.392 1.00 0.00 C ATOM 1008 C LEU S 61 -8.509 -9.076 1.949 1.00 0.00 C ATOM 1009 O LEU S 61 -9.366 -9.908 1.686 1.00 0.00 O ATOM 1010 CB LEU S 61 -8.580 -7.548 4.052 1.00 0.00 C ATOM 1011 CG LEU S 61 -10.008 -7.082 3.696 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -10.085 -6.308 2.367 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -11.045 -8.209 3.755 1.00 0.00 C ATOM 0 H LEU S 61 -6.196 -7.899 3.802 1.00 0.00 H new ATOM 0 HA LEU S 61 -8.424 -9.676 3.958 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -8.538 -7.688 5.132 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -7.897 -6.734 3.810 1.00 0.00 H new ATOM 0 HG LEU S 61 -10.271 -6.374 4.482 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -11.117 -6.011 2.178 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -9.456 -5.420 2.426 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -9.737 -6.945 1.554 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -12.027 -7.814 3.494 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -10.770 -8.993 3.050 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -11.076 -8.622 4.763 1.00 0.00 H new ATOM 1025 N ALA S 62 -7.871 -8.326 1.024 1.00 0.00 N ATOM 1026 CA ALA S 62 -8.197 -8.494 -0.387 1.00 0.00 C ATOM 1027 C ALA S 62 -8.003 -9.958 -0.822 1.00 0.00 C ATOM 1028 O ALA S 62 -8.897 -10.572 -1.380 1.00 0.00 O ATOM 1029 CB ALA S 62 -7.374 -7.530 -1.251 1.00 0.00 C ATOM 0 H ALA S 62 -7.156 -7.627 1.228 1.00 0.00 H new ATOM 0 HA ALA S 62 -9.249 -8.248 -0.532 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -7.632 -7.671 -2.301 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.592 -6.503 -0.959 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -6.312 -7.730 -1.108 1.00 0.00 H new ATOM 1035 N SER S 63 -6.800 -10.483 -0.489 1.00 0.00 N ATOM 1036 CA SER S 63 -6.501 -11.885 -0.777 1.00 0.00 C ATOM 1037 C SER S 63 -7.590 -12.835 -0.240 1.00 0.00 C ATOM 1038 O SER S 63 -8.116 -13.660 -0.968 1.00 0.00 O ATOM 1039 CB SER S 63 -5.124 -12.244 -0.200 1.00 0.00 C ATOM 1040 OG SER S 63 -4.132 -11.321 -0.618 1.00 0.00 O ATOM 0 H SER S 63 -6.048 -9.966 -0.034 1.00 0.00 H new ATOM 0 HA SER S 63 -6.484 -12.013 -1.859 1.00 0.00 H new ATOM 0 HB2 SER S 63 -5.176 -12.257 0.889 1.00 0.00 H new ATOM 0 HB3 SER S 63 -4.845 -13.249 -0.518 1.00 0.00 H new ATOM 0 HG SER S 63 -3.335 -11.809 -0.913 1.00 0.00 H new ATOM 1046 N VAL S 64 -7.917 -12.633 1.056 1.00 0.00 N ATOM 1047 CA VAL S 64 -8.953 -13.442 1.703 1.00 0.00 C ATOM 1048 C VAL S 64 -10.287 -13.377 0.930 1.00 0.00 C ATOM 1049 O VAL S 64 -10.998 -14.363 0.805 1.00 0.00 O ATOM 1050 CB VAL S 64 -9.113 -12.993 3.176 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -10.397 -13.523 3.843 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -7.893 -13.411 4.010 1.00 0.00 C ATOM 0 H VAL S 64 -7.485 -11.931 1.657 1.00 0.00 H new ATOM 0 HA VAL S 64 -8.645 -14.487 1.693 1.00 0.00 H new ATOM 0 HB VAL S 64 -9.190 -11.906 3.147 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -10.444 -13.170 4.873 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -11.267 -13.162 3.295 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -10.389 -14.613 3.833 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -8.028 -13.085 5.041 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -7.788 -14.496 3.983 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -6.995 -12.950 3.598 1.00 0.00 H new ATOM 1062 N ASN S 65 -10.589 -12.163 0.432 1.00 0.00 N ATOM 1063 CA ASN S 65 -11.853 -11.991 -0.282 1.00 0.00 C ATOM 1064 C ASN S 65 -11.855 -12.693 -1.645 1.00 0.00 C ATOM 1065 O ASN S 65 -12.912 -13.108 -2.091 1.00 0.00 O ATOM 1066 CB ASN S 65 -12.199 -10.497 -0.453 1.00 0.00 C ATOM 1067 CG ASN S 65 -13.180 -10.028 0.627 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -14.233 -9.469 0.338 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -12.798 -10.321 1.871 1.00 0.00 N ATOM 0 H ASN S 65 -10.005 -11.330 0.507 1.00 0.00 H new ATOM 0 HA ASN S 65 -12.620 -12.462 0.332 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -11.287 -9.902 -0.403 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -12.633 -10.332 -1.439 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -13.398 -10.078 2.659 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -11.906 -10.788 2.034 1.00 0.00 H new