USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 366 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 Set 1.1: A 29 GLN : amide:sc= -2.57 K(o=-3.4,f=-6.9!) USER MOD Set 1.2: A 64 HIS :FLIP no HD1:sc= -0.788 F(o=-5.3,f=-3.4) USER MOD Set 2.1: A 31 CYS SG : rot 129:sc= -0.798 USER MOD Set 2.2: A 34 CYS SG : rot -46:sc= -3.39 USER MOD Set 2.3: A 55 CYS SG : rot 148:sc= 1.15 USER MOD Set 2.4: A 57 HIS :FLIP no HD1:sc= -3.44! C(o=-9.4!,f=-7.4!) USER MOD Set 2.5: A 58 CYS SG : rot -51:sc= -0.961 USER MOD Set 3.1: A 18 CYS SG : rot 149:sc= 0.00294 USER MOD Set 3.2: A 21 CYS SG : rot -53:sc= -0.79 USER MOD Set 3.3: A 23 SER OG : rot 100:sc= 0.0149 USER MOD Set 3.4: A 39 HIS : no HD1:sc= -1.8! C(o=-4.2!,f=-7.4!) USER MOD Set 3.5: A 42 CYS SG : rot 180:sc= -1.59! USER MOD Single : A 19 ASN : amide:sc= -0.22 K(o=-0.22,f=-0.89) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 30 SER OG : rot 180:sc= -0.13 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -175:sc= -2.88! (180deg=-2.99!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -3.72! C(o=-3.7!,f=-4.1!) USER MOD Single : A 59 ASN : amide:sc= -0.0994 X(o=-0.099,f=-0.1) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 214 N ILE A 17 -11.899 -4.588 1.498 1.00 0.00 N ATOM 215 CA ILE A 17 -11.451 -4.382 2.870 1.00 0.00 C ATOM 216 C ILE A 17 -9.937 -4.212 2.934 1.00 0.00 C ATOM 217 O ILE A 17 -9.195 -4.887 2.220 1.00 0.00 O ATOM 218 CB ILE A 17 -11.865 -5.554 3.779 1.00 0.00 C ATOM 219 CG1 ILE A 17 -13.390 -5.644 3.870 1.00 0.00 C ATOM 220 CG2 ILE A 17 -11.255 -5.390 5.164 1.00 0.00 C ATOM 221 CD1 ILE A 17 -14.030 -4.431 4.508 1.00 0.00 C ATOM 0 HA ILE A 17 -11.931 -3.471 3.226 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.491 -6.481 3.345 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.799 -5.775 2.868 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.660 -6.531 4.443 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.556 -6.226 5.796 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.168 -5.370 5.083 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.603 -4.457 5.607 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.111 -4.564 4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.650 -4.310 5.522 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.791 -3.543 3.923 1.00 0.00 H new ATOM 233 N CYS A 18 -9.485 -3.308 3.797 1.00 0.00 N ATOM 234 CA CYS A 18 -8.059 -3.050 3.957 1.00 0.00 C ATOM 235 C CYS A 18 -7.347 -4.269 4.537 1.00 0.00 C ATOM 236 O CYS A 18 -7.987 -5.205 5.015 1.00 0.00 O ATOM 237 CB CYS A 18 -7.838 -1.838 4.864 1.00 0.00 C ATOM 238 SG CYS A 18 -6.152 -1.151 4.789 1.00 0.00 S ATOM 0 H CYS A 18 -10.086 -2.742 4.396 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.640 -2.841 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.549 -1.058 4.590 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.057 -2.123 5.893 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.196 0.130 5.004 1.00 0.00 H new ATOM 243 N ASN A 19 -6.019 -4.250 4.491 1.00 0.00 N ATOM 244 CA ASN A 19 -5.220 -5.353 5.011 1.00 0.00 C ATOM 245 C ASN A 19 -4.473 -4.936 6.274 1.00 0.00 C ATOM 246 O ASN A 19 -3.956 -5.779 7.008 1.00 0.00 O ATOM 247 CB ASN A 19 -4.225 -5.833 3.952 1.00 0.00 C ATOM 248 CG ASN A 19 -3.619 -7.180 4.297 1.00 0.00 C ATOM 249 OD1 ASN A 19 -2.530 -7.255 4.866 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.323 -8.252 3.952 1.00 0.00 N ATOM 0 H ASN A 19 -5.474 -3.483 4.099 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.895 -6.171 5.263 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.729 -5.901 2.988 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.429 -5.096 3.845 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.965 -9.185 4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.221 -8.142 3.482 1.00 0.00 H new ATOM 257 N ILE A 20 -4.421 -3.631 6.520 1.00 0.00 N ATOM 258 CA ILE A 20 -3.739 -3.103 7.695 1.00 0.00 C ATOM 259 C ILE A 20 -4.725 -2.830 8.826 1.00 0.00 C ATOM 260 O ILE A 20 -4.515 -3.254 9.963 1.00 0.00 O ATOM 261 CB ILE A 20 -2.979 -1.804 7.368 1.00 0.00 C ATOM 262 CG1 ILE A 20 -1.941 -2.057 6.273 1.00 0.00 C ATOM 263 CG2 ILE A 20 -2.313 -1.251 8.619 1.00 0.00 C ATOM 264 CD1 ILE A 20 -0.827 -2.987 6.700 1.00 0.00 C ATOM 0 H ILE A 20 -4.843 -2.921 5.922 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.025 -3.862 8.013 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.692 -1.065 7.003 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.440 -2.478 5.400 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.510 -1.104 5.965 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.780 -0.333 8.372 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.072 -1.038 9.372 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.609 -1.985 9.011 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.128 -3.121 5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.302 -2.558 7.554 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.247 -3.953 6.980 1.00 0.00 H new ATOM 276 N CYS A 21 -5.803 -2.121 8.507 1.00 0.00 N ATOM 277 CA CYS A 21 -6.823 -1.793 9.495 1.00 0.00 C ATOM 278 C CYS A 21 -8.080 -2.630 9.279 1.00 0.00 C ATOM 279 O CYS A 21 -8.957 -2.688 10.141 1.00 0.00 O ATOM 280 CB CYS A 21 -7.170 -0.304 9.425 1.00 0.00 C ATOM 281 SG CYS A 21 -7.985 0.196 7.875 1.00 0.00 S ATOM 0 H CYS A 21 -5.992 -1.763 7.571 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.422 -2.020 10.483 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.821 -0.054 10.263 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.256 0.277 9.547 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.268 -0.193 6.863 1.00 0.00 H new ATOM 286 N HIS A 22 -8.160 -3.279 8.121 1.00 0.00 N ATOM 287 CA HIS A 22 -9.309 -4.114 7.791 1.00 0.00 C ATOM 288 C HIS A 22 -10.595 -3.293 7.786 1.00 0.00 C ATOM 289 O HIS A 22 -11.595 -3.684 8.387 1.00 0.00 O ATOM 290 CB HIS A 22 -9.431 -5.268 8.787 1.00 0.00 C ATOM 291 CG HIS A 22 -8.142 -5.993 9.024 1.00 0.00 C ATOM 292 ND1 HIS A 22 -7.672 -6.302 10.283 1.00 0.00 N ATOM 293 CD2 HIS A 22 -7.223 -6.473 8.153 1.00 0.00 C ATOM 294 CE1 HIS A 22 -6.520 -6.938 10.177 1.00 0.00 C ATOM 295 NE2 HIS A 22 -6.225 -7.055 8.895 1.00 0.00 N ATOM 0 H HIS A 22 -7.443 -3.242 7.396 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.155 -4.521 6.792 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.800 -4.880 9.736 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.175 -5.976 8.421 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.267 -6.410 7.076 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.921 -7.301 10.999 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -5.391 -7.505 8.517 1.00 0.00 H new ATOM 303 N SER A 23 -10.560 -2.152 7.104 1.00 0.00 N ATOM 304 CA SER A 23 -11.721 -1.273 7.025 1.00 0.00 C ATOM 305 C SER A 23 -12.108 -1.014 5.572 1.00 0.00 C ATOM 306 O SER A 23 -11.246 -0.824 4.713 1.00 0.00 O ATOM 307 CB SER A 23 -11.433 0.052 7.733 1.00 0.00 C ATOM 308 OG SER A 23 -11.240 -0.143 9.123 1.00 0.00 O ATOM 0 H SER A 23 -9.741 -1.815 6.599 1.00 0.00 H new ATOM 0 HA SER A 23 -12.555 -1.768 7.522 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.545 0.513 7.301 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.261 0.742 7.571 1.00 0.00 H new ATOM 0 HG SER A 23 -10.281 -0.145 9.323 1.00 0.00 H new ATOM 314 N LEU A 24 -13.409 -1.008 5.305 1.00 0.00 N ATOM 315 CA LEU A 24 -13.912 -0.771 3.957 1.00 0.00 C ATOM 316 C LEU A 24 -13.255 0.458 3.338 1.00 0.00 C ATOM 317 O LEU A 24 -13.278 1.545 3.916 1.00 0.00 O ATOM 318 CB LEU A 24 -15.431 -0.593 3.982 1.00 0.00 C ATOM 319 CG LEU A 24 -16.175 -0.989 2.706 1.00 0.00 C ATOM 320 CD1 LEU A 24 -15.839 -0.031 1.574 1.00 0.00 C ATOM 321 CD2 LEU A 24 -15.837 -2.420 2.314 1.00 0.00 C ATOM 0 H LEU A 24 -14.135 -1.165 6.004 1.00 0.00 H new ATOM 0 HA LEU A 24 -13.664 -1.639 3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -15.832 -1.179 4.809 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -15.651 0.453 4.197 1.00 0.00 H new ATOM 0 HG LEU A 24 -17.246 -0.930 2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -16.377 -0.328 0.674 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -16.132 0.981 1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.767 -0.058 1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -16.375 -2.685 1.404 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.765 -2.506 2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -16.129 -3.096 3.118 1.00 0.00 H new ATOM 333 N LEU A 25 -12.671 0.279 2.158 1.00 0.00 N ATOM 334 CA LEU A 25 -12.009 1.374 1.458 1.00 0.00 C ATOM 335 C LEU A 25 -12.540 1.511 0.034 1.00 0.00 C ATOM 336 O LEU A 25 -13.284 0.655 -0.446 1.00 0.00 O ATOM 337 CB LEU A 25 -10.497 1.148 1.431 1.00 0.00 C ATOM 338 CG LEU A 25 -10.034 -0.248 1.011 1.00 0.00 C ATOM 339 CD1 LEU A 25 -10.289 -0.471 -0.471 1.00 0.00 C ATOM 340 CD2 LEU A 25 -8.560 -0.441 1.336 1.00 0.00 C ATOM 0 H LEU A 25 -12.643 -0.614 1.666 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.223 2.298 1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.053 1.876 0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.101 1.357 2.425 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.608 -0.985 1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.953 -1.469 -0.752 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.356 -0.376 -0.675 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.741 0.272 -1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.248 -1.440 1.030 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.969 0.303 0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.406 -0.325 2.409 1.00 0.00 H new ATOM 352 N ILE A 26 -12.151 2.591 -0.636 1.00 0.00 N ATOM 353 CA ILE A 26 -12.585 2.837 -2.005 1.00 0.00 C ATOM 354 C ILE A 26 -11.395 3.121 -2.916 1.00 0.00 C ATOM 355 O ILE A 26 -11.170 2.412 -3.896 1.00 0.00 O ATOM 356 CB ILE A 26 -13.568 4.020 -2.080 1.00 0.00 C ATOM 357 CG1 ILE A 26 -14.811 3.733 -1.234 1.00 0.00 C ATOM 358 CG2 ILE A 26 -13.957 4.295 -3.525 1.00 0.00 C ATOM 359 CD1 ILE A 26 -15.490 4.981 -0.715 1.00 0.00 C ATOM 0 H ILE A 26 -11.536 3.309 -0.253 1.00 0.00 H new ATOM 0 HA ILE A 26 -13.091 1.933 -2.343 1.00 0.00 H new ATOM 0 HB ILE A 26 -13.076 4.907 -1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -15.523 3.163 -1.831 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -14.528 3.105 -0.389 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -14.652 5.134 -3.561 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.065 4.538 -4.102 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -14.433 3.411 -3.948 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -16.362 4.702 -0.124 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -14.794 5.541 -0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -15.804 5.601 -1.555 1.00 0.00 H new ATOM 371 N GLN A 27 -10.638 4.161 -2.584 1.00 0.00 N ATOM 372 CA GLN A 27 -9.470 4.537 -3.372 1.00 0.00 C ATOM 373 C GLN A 27 -8.188 4.354 -2.567 1.00 0.00 C ATOM 374 O GLN A 27 -8.071 4.847 -1.446 1.00 0.00 O ATOM 375 CB GLN A 27 -9.590 5.989 -3.839 1.00 0.00 C ATOM 376 CG GLN A 27 -10.724 6.219 -4.825 1.00 0.00 C ATOM 377 CD GLN A 27 -10.769 7.644 -5.340 1.00 0.00 C ATOM 378 OE1 GLN A 27 -10.338 8.576 -4.660 1.00 0.00 O ATOM 379 NE2 GLN A 27 -11.293 7.822 -6.547 1.00 0.00 N ATOM 0 H GLN A 27 -10.812 4.758 -1.776 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.426 3.884 -4.244 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.739 6.630 -2.970 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.651 6.292 -4.301 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.613 5.536 -5.667 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.673 5.980 -4.344 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.638 7.021 -7.076 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.350 8.759 -6.945 1.00 0.00 H new ATOM 388 N GLY A 28 -7.227 3.641 -3.147 1.00 0.00 N ATOM 389 CA GLY A 28 -5.966 3.405 -2.469 1.00 0.00 C ATOM 390 C GLY A 28 -4.991 2.613 -3.317 1.00 0.00 C ATOM 391 O GLY A 28 -4.762 2.943 -4.481 1.00 0.00 O ATOM 0 H GLY A 28 -7.300 3.223 -4.074 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.516 4.361 -2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.152 2.869 -1.538 1.00 0.00 H new ATOM 395 N GLN A 29 -4.413 1.568 -2.734 1.00 0.00 N ATOM 396 CA GLN A 29 -3.455 0.730 -3.444 1.00 0.00 C ATOM 397 C GLN A 29 -3.873 -0.736 -3.395 1.00 0.00 C ATOM 398 O GLN A 29 -4.340 -1.225 -2.367 1.00 0.00 O ATOM 399 CB GLN A 29 -2.058 0.894 -2.844 1.00 0.00 C ATOM 400 CG GLN A 29 -1.639 2.345 -2.666 1.00 0.00 C ATOM 401 CD GLN A 29 -0.142 2.541 -2.808 1.00 0.00 C ATOM 402 OE1 GLN A 29 0.646 1.656 -2.476 1.00 0.00 O ATOM 403 NE2 GLN A 29 0.258 3.707 -3.302 1.00 0.00 N ATOM 0 H GLN A 29 -4.592 1.282 -1.771 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.435 1.049 -4.486 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.026 0.394 -1.876 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.335 0.392 -3.486 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.154 2.961 -3.403 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.956 2.693 -1.683 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.430 4.413 -3.564 1.00 0.00 H new ATOM 0 HE22 GLN A 29 1.253 3.897 -3.419 1.00 0.00 H new ATOM 412 N SER A 30 -3.702 -1.433 -4.515 1.00 0.00 N ATOM 413 CA SER A 30 -4.066 -2.842 -4.601 1.00 0.00 C ATOM 414 C SER A 30 -2.889 -3.678 -5.095 1.00 0.00 C ATOM 415 O SER A 30 -1.946 -3.153 -5.689 1.00 0.00 O ATOM 416 CB SER A 30 -5.264 -3.025 -5.534 1.00 0.00 C ATOM 417 OG SER A 30 -5.469 -4.394 -5.838 1.00 0.00 O ATOM 0 H SER A 30 -3.314 -1.044 -5.374 1.00 0.00 H new ATOM 0 HA SER A 30 -4.338 -3.183 -3.602 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.159 -2.615 -5.066 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.101 -2.465 -6.455 1.00 0.00 H new ATOM 0 HG SER A 30 -6.241 -4.485 -6.434 1.00 0.00 H new ATOM 423 N CYS A 31 -2.950 -4.981 -4.844 1.00 0.00 N ATOM 424 CA CYS A 31 -1.891 -5.891 -5.262 1.00 0.00 C ATOM 425 C CYS A 31 -2.370 -6.804 -6.387 1.00 0.00 C ATOM 426 O CYS A 31 -3.433 -7.417 -6.291 1.00 0.00 O ATOM 427 CB CYS A 31 -1.415 -6.732 -4.076 1.00 0.00 C ATOM 428 SG CYS A 31 0.016 -7.797 -4.446 1.00 0.00 S ATOM 0 H CYS A 31 -3.722 -5.431 -4.353 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.058 -5.293 -5.633 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.155 -6.066 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.240 -7.356 -3.733 1.00 0.00 H new ATOM 0 HG CYS A 31 0.939 -7.611 -3.549 1.00 0.00 H new ATOM 433 N GLU A 32 -1.578 -6.890 -7.451 1.00 0.00 N ATOM 434 CA GLU A 32 -1.922 -7.727 -8.594 1.00 0.00 C ATOM 435 C GLU A 32 -1.462 -9.165 -8.372 1.00 0.00 C ATOM 436 O GLU A 32 -1.885 -10.081 -9.079 1.00 0.00 O ATOM 437 CB GLU A 32 -1.292 -7.170 -9.871 1.00 0.00 C ATOM 438 CG GLU A 32 0.227 -7.221 -9.874 1.00 0.00 C ATOM 439 CD GLU A 32 0.819 -6.918 -11.237 1.00 0.00 C ATOM 440 OE1 GLU A 32 0.142 -6.242 -12.040 1.00 0.00 O ATOM 441 OE2 GLU A 32 1.957 -7.358 -11.500 1.00 0.00 O ATOM 0 H GLU A 32 -0.694 -6.390 -7.545 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.007 -7.723 -8.702 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.667 -7.732 -10.726 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.613 -6.137 -10.003 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.612 -6.505 -9.148 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.554 -8.210 -9.552 1.00 0.00 H new ATOM 448 N THR A 33 -0.592 -9.357 -7.386 1.00 0.00 N ATOM 449 CA THR A 33 -0.073 -10.682 -7.071 1.00 0.00 C ATOM 450 C THR A 33 -1.151 -11.562 -6.449 1.00 0.00 C ATOM 451 O THR A 33 -1.389 -12.683 -6.901 1.00 0.00 O ATOM 452 CB THR A 33 1.127 -10.601 -6.108 1.00 0.00 C ATOM 453 OG1 THR A 33 2.165 -9.801 -6.685 1.00 0.00 O ATOM 454 CG2 THR A 33 1.664 -11.989 -5.795 1.00 0.00 C ATOM 0 H THR A 33 -0.232 -8.611 -6.791 1.00 0.00 H new ATOM 0 HA THR A 33 0.255 -11.125 -8.012 1.00 0.00 H new ATOM 0 HB THR A 33 0.789 -10.142 -5.179 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.923 -9.753 -6.066 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.511 -11.906 -5.113 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.880 -12.586 -5.329 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.987 -12.471 -6.718 1.00 0.00 H new ATOM 462 N CYS A 34 -1.801 -11.048 -5.411 1.00 0.00 N ATOM 463 CA CYS A 34 -2.855 -11.787 -4.726 1.00 0.00 C ATOM 464 C CYS A 34 -4.206 -11.102 -4.909 1.00 0.00 C ATOM 465 O CYS A 34 -5.199 -11.745 -5.247 1.00 0.00 O ATOM 466 CB CYS A 34 -2.533 -11.913 -3.236 1.00 0.00 C ATOM 467 SG CYS A 34 -2.299 -10.318 -2.388 1.00 0.00 S ATOM 0 H CYS A 34 -1.616 -10.122 -5.025 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.910 -12.783 -5.165 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.340 -12.458 -2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.628 -12.510 -3.120 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.520 -9.558 -3.100 1.00 0.00 H new ATOM 472 N GLY A 35 -4.235 -9.792 -4.684 1.00 0.00 N ATOM 473 CA GLY A 35 -5.469 -9.042 -4.829 1.00 0.00 C ATOM 474 C GLY A 35 -5.970 -8.490 -3.509 1.00 0.00 C ATOM 475 O GLY A 35 -6.996 -8.934 -2.992 1.00 0.00 O ATOM 0 H GLY A 35 -3.426 -9.237 -4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.311 -8.220 -5.527 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.233 -9.686 -5.264 1.00 0.00 H new ATOM 479 N ILE A 36 -5.245 -7.520 -2.961 1.00 0.00 N ATOM 480 CA ILE A 36 -5.622 -6.908 -1.694 1.00 0.00 C ATOM 481 C ILE A 36 -5.466 -5.392 -1.748 1.00 0.00 C ATOM 482 O ILE A 36 -4.472 -4.878 -2.260 1.00 0.00 O ATOM 483 CB ILE A 36 -4.778 -7.458 -0.529 1.00 0.00 C ATOM 484 CG1 ILE A 36 -3.317 -7.028 -0.681 1.00 0.00 C ATOM 485 CG2 ILE A 36 -4.885 -8.975 -0.468 1.00 0.00 C ATOM 486 CD1 ILE A 36 -3.005 -5.704 -0.019 1.00 0.00 C ATOM 0 H ILE A 36 -4.393 -7.142 -3.375 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.669 -7.158 -1.523 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.163 -7.048 0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.674 -7.798 -0.255 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.075 -6.961 -1.742 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.283 -9.349 0.360 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.926 -9.261 -0.318 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.522 -9.403 -1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.952 -5.462 -0.167 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.622 -4.922 -0.461 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.215 -5.772 1.048 1.00 0.00 H new ATOM 498 N ARG A 37 -6.455 -4.681 -1.214 1.00 0.00 N ATOM 499 CA ARG A 37 -6.427 -3.224 -1.201 1.00 0.00 C ATOM 500 C ARG A 37 -5.972 -2.701 0.159 1.00 0.00 C ATOM 501 O ARG A 37 -6.175 -3.351 1.184 1.00 0.00 O ATOM 502 CB ARG A 37 -7.810 -2.663 -1.538 1.00 0.00 C ATOM 503 CG ARG A 37 -8.223 -2.890 -2.983 1.00 0.00 C ATOM 504 CD ARG A 37 -9.734 -2.824 -3.147 1.00 0.00 C ATOM 505 NE ARG A 37 -10.140 -2.973 -4.542 1.00 0.00 N ATOM 506 CZ ARG A 37 -10.191 -1.964 -5.404 1.00 0.00 C ATOM 507 NH1 ARG A 37 -9.863 -0.739 -5.016 1.00 0.00 N ATOM 508 NH2 ARG A 37 -10.570 -2.178 -6.657 1.00 0.00 N ATOM 0 H ARG A 37 -7.285 -5.091 -0.785 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.714 -2.893 -1.956 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -8.549 -3.122 -0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.819 -1.593 -1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.754 -2.139 -3.619 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -7.862 -3.862 -3.318 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.198 -3.608 -2.549 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -10.099 -1.871 -2.763 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.398 -3.903 -4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.571 -0.570 -4.054 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.903 0.034 -5.680 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -10.823 -3.119 -6.960 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.609 -1.402 -7.318 1.00 0.00 H new ATOM 522 N MET A 38 -5.355 -1.524 0.158 1.00 0.00 N ATOM 523 CA MET A 38 -4.872 -0.914 1.392 1.00 0.00 C ATOM 524 C MET A 38 -4.983 0.606 1.326 1.00 0.00 C ATOM 525 O MET A 38 -4.832 1.204 0.260 1.00 0.00 O ATOM 526 CB MET A 38 -3.421 -1.321 1.652 1.00 0.00 C ATOM 527 CG MET A 38 -3.250 -2.800 1.959 1.00 0.00 C ATOM 528 SD MET A 38 -1.611 -3.414 1.527 1.00 0.00 S ATOM 529 CE MET A 38 -0.652 -2.833 2.923 1.00 0.00 C ATOM 0 H MET A 38 -5.178 -0.974 -0.682 1.00 0.00 H new ATOM 0 HA MET A 38 -5.494 -1.270 2.213 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.819 -1.068 0.779 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.033 -0.738 2.487 1.00 0.00 H new ATOM 0 HG2 MET A 38 -3.429 -2.970 3.021 1.00 0.00 H new ATOM 0 HG3 MET A 38 -4.002 -3.370 1.414 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.402 -3.058 2.759 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.781 -1.756 3.030 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.992 -3.331 3.831 1.00 0.00 H new ATOM 539 N HIS A 39 -5.247 1.226 2.472 1.00 0.00 N ATOM 540 CA HIS A 39 -5.378 2.677 2.544 1.00 0.00 C ATOM 541 C HIS A 39 -4.038 3.357 2.275 1.00 0.00 C ATOM 542 O HIS A 39 -2.995 2.703 2.239 1.00 0.00 O ATOM 543 CB HIS A 39 -5.908 3.095 3.916 1.00 0.00 C ATOM 544 CG HIS A 39 -7.371 2.829 4.098 1.00 0.00 C ATOM 545 ND1 HIS A 39 -7.858 1.796 4.871 1.00 0.00 N ATOM 546 CD2 HIS A 39 -8.456 3.470 3.603 1.00 0.00 C ATOM 547 CE1 HIS A 39 -9.178 1.812 4.843 1.00 0.00 C ATOM 548 NE2 HIS A 39 -9.567 2.819 4.081 1.00 0.00 N ATOM 0 H HIS A 39 -5.374 0.746 3.363 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.086 2.992 1.778 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.352 2.565 4.689 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.719 4.159 4.061 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.449 4.333 2.953 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.829 1.120 5.356 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.535 3.072 3.880 1.00 0.00 H new ATOM 556 N LEU A 40 -4.075 4.671 2.086 1.00 0.00 N ATOM 557 CA LEU A 40 -2.864 5.440 1.819 1.00 0.00 C ATOM 558 C LEU A 40 -1.940 5.438 3.033 1.00 0.00 C ATOM 559 O LEU A 40 -0.783 5.022 2.962 1.00 0.00 O ATOM 560 CB LEU A 40 -3.223 6.878 1.440 1.00 0.00 C ATOM 561 CG LEU A 40 -3.374 7.159 -0.056 1.00 0.00 C ATOM 562 CD1 LEU A 40 -2.029 7.049 -0.758 1.00 0.00 C ATOM 563 CD2 LEU A 40 -4.382 6.205 -0.679 1.00 0.00 C ATOM 0 H LEU A 40 -4.930 5.227 2.113 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.341 4.971 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.158 7.141 1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.454 7.540 1.838 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.743 8.177 -0.179 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.156 7.252 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.335 7.773 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.631 6.043 -0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.476 6.420 -1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.042 5.178 -0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.351 6.333 -0.196 1.00 0.00 H new ATOM 575 N PRO A 41 -2.461 5.911 4.175 1.00 0.00 N ATOM 576 CA PRO A 41 -1.700 5.972 5.426 1.00 0.00 C ATOM 577 C PRO A 41 -1.429 4.588 6.008 1.00 0.00 C ATOM 578 O PRO A 41 -0.694 4.448 6.986 1.00 0.00 O ATOM 579 CB PRO A 41 -2.612 6.774 6.357 1.00 0.00 C ATOM 580 CG PRO A 41 -3.985 6.557 5.822 1.00 0.00 C ATOM 581 CD PRO A 41 -3.833 6.422 4.332 1.00 0.00 C ATOM 0 HA PRO A 41 -0.716 6.418 5.283 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.529 6.427 7.387 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.349 7.832 6.354 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.434 5.661 6.251 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.638 7.393 6.073 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.568 5.735 3.914 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.966 7.378 3.826 1.00 0.00 H new ATOM 589 N CYS A 42 -2.027 3.569 5.401 1.00 0.00 N ATOM 590 CA CYS A 42 -1.851 2.196 5.858 1.00 0.00 C ATOM 591 C CYS A 42 -0.715 1.513 5.103 1.00 0.00 C ATOM 592 O CYS A 42 0.112 0.820 5.697 1.00 0.00 O ATOM 593 CB CYS A 42 -3.148 1.405 5.674 1.00 0.00 C ATOM 594 SG CYS A 42 -4.423 1.767 6.924 1.00 0.00 S ATOM 0 H CYS A 42 -2.638 3.668 4.591 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.596 2.222 6.917 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.553 1.618 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.919 0.340 5.702 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.482 1.052 6.683 1.00 0.00 H new ATOM 599 N VAL A 43 -0.680 1.712 3.789 1.00 0.00 N ATOM 600 CA VAL A 43 0.355 1.117 2.952 1.00 0.00 C ATOM 601 C VAL A 43 1.735 1.649 3.324 1.00 0.00 C ATOM 602 O VAL A 43 2.693 0.886 3.445 1.00 0.00 O ATOM 603 CB VAL A 43 0.096 1.392 1.459 1.00 0.00 C ATOM 604 CG1 VAL A 43 1.275 0.926 0.618 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.190 0.717 1.009 1.00 0.00 C ATOM 0 H VAL A 43 -1.357 2.281 3.281 1.00 0.00 H new ATOM 0 HA VAL A 43 0.324 0.041 3.126 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.017 2.467 1.319 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.074 1.128 -0.434 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.174 1.460 0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.422 -0.145 0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.358 0.922 -0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.109 -0.359 1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.027 1.104 1.591 1.00 0.00 H new ATOM 615 N ALA A 44 1.828 2.962 3.504 1.00 0.00 N ATOM 616 CA ALA A 44 3.090 3.596 3.864 1.00 0.00 C ATOM 617 C ALA A 44 3.527 3.191 5.268 1.00 0.00 C ATOM 618 O ALA A 44 4.667 2.776 5.480 1.00 0.00 O ATOM 619 CB ALA A 44 2.969 5.110 3.764 1.00 0.00 C ATOM 0 H ALA A 44 1.044 3.608 3.406 1.00 0.00 H new ATOM 0 HA ALA A 44 3.851 3.256 3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.919 5.570 4.036 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.711 5.388 2.742 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.190 5.458 4.442 1.00 0.00 H new ATOM 625 N LYS A 45 2.614 3.314 6.225 1.00 0.00 N ATOM 626 CA LYS A 45 2.904 2.960 7.610 1.00 0.00 C ATOM 627 C LYS A 45 3.492 1.556 7.701 1.00 0.00 C ATOM 628 O LYS A 45 4.176 1.220 8.668 1.00 0.00 O ATOM 629 CB LYS A 45 1.632 3.048 8.457 1.00 0.00 C ATOM 630 CG LYS A 45 1.896 3.039 9.953 1.00 0.00 C ATOM 631 CD LYS A 45 2.349 4.402 10.448 1.00 0.00 C ATOM 632 CE LYS A 45 3.096 4.296 11.768 1.00 0.00 C ATOM 633 NZ LYS A 45 2.178 3.995 12.902 1.00 0.00 N ATOM 0 H LYS A 45 1.666 3.656 6.067 1.00 0.00 H new ATOM 0 HA LYS A 45 3.639 3.668 7.994 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.095 3.960 8.197 1.00 0.00 H new ATOM 0 HB3 LYS A 45 0.980 2.211 8.206 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.990 2.742 10.481 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.658 2.295 10.184 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.993 4.866 9.701 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.483 5.052 10.570 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.852 3.514 11.696 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.621 5.231 11.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.725 3.931 13.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.472 4.753 12.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.695 3.090 12.727 1.00 0.00 H new ATOM 647 N TYR A 46 3.222 0.740 6.688 1.00 0.00 N ATOM 648 CA TYR A 46 3.724 -0.629 6.654 1.00 0.00 C ATOM 649 C TYR A 46 5.012 -0.717 5.842 1.00 0.00 C ATOM 650 O TYR A 46 5.799 -1.651 6.002 1.00 0.00 O ATOM 651 CB TYR A 46 2.670 -1.566 6.064 1.00 0.00 C ATOM 652 CG TYR A 46 2.856 -3.014 6.460 1.00 0.00 C ATOM 653 CD1 TYR A 46 2.700 -3.418 7.780 1.00 0.00 C ATOM 654 CD2 TYR A 46 3.187 -3.976 5.515 1.00 0.00 C ATOM 655 CE1 TYR A 46 2.870 -4.739 8.148 1.00 0.00 C ATOM 656 CE2 TYR A 46 3.358 -5.300 5.873 1.00 0.00 C ATOM 657 CZ TYR A 46 3.199 -5.676 7.190 1.00 0.00 C ATOM 658 OH TYR A 46 3.367 -6.993 7.552 1.00 0.00 O ATOM 0 H TYR A 46 2.658 1.003 5.879 1.00 0.00 H new ATOM 0 HA TYR A 46 3.940 -0.935 7.677 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.682 -1.235 6.384 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.696 -1.489 4.977 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.441 -2.687 8.532 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.313 -3.685 4.483 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.746 -5.036 9.179 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.615 -6.036 5.125 1.00 0.00 H new ATOM 0 HH TYR A 46 3.595 -7.523 6.760 1.00 0.00 H new ATOM 668 N PHE A 47 5.222 0.263 4.969 1.00 0.00 N ATOM 669 CA PHE A 47 6.414 0.298 4.130 1.00 0.00 C ATOM 670 C PHE A 47 7.250 1.541 4.424 1.00 0.00 C ATOM 671 O PHE A 47 7.925 2.069 3.541 1.00 0.00 O ATOM 672 CB PHE A 47 6.023 0.270 2.651 1.00 0.00 C ATOM 673 CG PHE A 47 5.271 -0.967 2.253 1.00 0.00 C ATOM 674 CD1 PHE A 47 5.645 -2.208 2.742 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.191 -0.889 1.389 1.00 0.00 C ATOM 676 CE1 PHE A 47 4.955 -3.349 2.377 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.497 -2.027 1.021 1.00 0.00 C ATOM 678 CZ PHE A 47 3.880 -3.258 1.515 1.00 0.00 C ATOM 0 H PHE A 47 4.582 1.044 4.824 1.00 0.00 H new ATOM 0 HA PHE A 47 7.014 -0.583 4.357 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.412 1.145 2.429 1.00 0.00 H new ATOM 0 HB3 PHE A 47 6.925 0.349 2.044 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.485 -2.285 3.416 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.888 0.071 0.999 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.256 -4.311 2.766 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.656 -1.953 0.348 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.340 -4.148 1.228 1.00 0.00 H new ATOM 688 N GLN A 48 7.197 2.001 5.669 1.00 0.00 N ATOM 689 CA GLN A 48 7.948 3.182 6.079 1.00 0.00 C ATOM 690 C GLN A 48 9.278 2.788 6.713 1.00 0.00 C ATOM 691 O GLN A 48 9.342 1.859 7.518 1.00 0.00 O ATOM 692 CB GLN A 48 7.127 4.018 7.063 1.00 0.00 C ATOM 693 CG GLN A 48 6.858 3.313 8.383 1.00 0.00 C ATOM 694 CD GLN A 48 8.045 3.362 9.324 1.00 0.00 C ATOM 695 OE1 GLN A 48 8.513 2.330 9.807 1.00 0.00 O ATOM 696 NE2 GLN A 48 8.541 4.565 9.590 1.00 0.00 N ATOM 0 H GLN A 48 6.642 1.575 6.411 1.00 0.00 H new ATOM 0 HA GLN A 48 8.153 3.778 5.190 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.653 4.952 7.260 1.00 0.00 H new ATOM 0 HB3 GLN A 48 6.176 4.279 6.600 1.00 0.00 H new ATOM 0 HG2 GLN A 48 5.996 3.773 8.867 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.597 2.273 8.188 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.122 5.394 9.168 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.341 4.660 10.216 1.00 0.00 H new ATOM 755 N PRO A 53 9.678 -2.947 -0.159 1.00 0.00 N ATOM 756 CA PRO A 53 8.347 -3.245 0.377 1.00 0.00 C ATOM 757 C PRO A 53 7.844 -4.619 -0.053 1.00 0.00 C ATOM 758 O PRO A 53 8.113 -5.068 -1.167 1.00 0.00 O ATOM 759 CB PRO A 53 7.468 -2.143 -0.220 1.00 0.00 C ATOM 760 CG PRO A 53 8.172 -1.733 -1.467 1.00 0.00 C ATOM 761 CD PRO A 53 9.640 -1.893 -1.187 1.00 0.00 C ATOM 0 HA PRO A 53 8.343 -3.268 1.467 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.464 -2.509 -0.434 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.361 -1.305 0.469 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.866 -2.353 -2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.935 -0.702 -1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.190 -2.184 -2.082 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.084 -0.965 -0.828 1.00 0.00 H new ATOM 769 N ARG A 54 7.113 -5.282 0.838 1.00 0.00 N ATOM 770 CA ARG A 54 6.573 -6.605 0.550 1.00 0.00 C ATOM 771 C ARG A 54 5.100 -6.688 0.941 1.00 0.00 C ATOM 772 O ARG A 54 4.731 -6.390 2.078 1.00 0.00 O ATOM 773 CB ARG A 54 7.370 -7.677 1.294 1.00 0.00 C ATOM 774 CG ARG A 54 8.785 -7.858 0.769 1.00 0.00 C ATOM 775 CD ARG A 54 9.686 -8.507 1.808 1.00 0.00 C ATOM 776 NE ARG A 54 10.214 -7.534 2.760 1.00 0.00 N ATOM 777 CZ ARG A 54 10.903 -7.867 3.846 1.00 0.00 C ATOM 778 NH1 ARG A 54 11.146 -9.142 4.115 1.00 0.00 N ATOM 779 NH2 ARG A 54 11.350 -6.923 4.665 1.00 0.00 N ATOM 0 H ARG A 54 6.881 -4.924 1.765 1.00 0.00 H new ATOM 0 HA ARG A 54 6.657 -6.779 -0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.414 -7.416 2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.840 -8.627 1.222 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.764 -8.472 -0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.195 -6.889 0.484 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.126 -9.273 2.345 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.513 -9.009 1.307 1.00 0.00 H new ATOM 0 HE ARG A 54 10.045 -6.544 2.581 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.804 -9.870 3.488 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.675 -9.395 4.949 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.165 -5.941 4.461 1.00 0.00 H new ATOM 0 HH22 ARG A 54 11.879 -7.180 5.499 1.00 0.00 H new ATOM 793 N CYS A 55 4.263 -7.094 -0.007 1.00 0.00 N ATOM 794 CA CYS A 55 2.831 -7.216 0.236 1.00 0.00 C ATOM 795 C CYS A 55 2.562 -7.991 1.523 1.00 0.00 C ATOM 796 O CYS A 55 3.058 -9.100 1.725 1.00 0.00 O ATOM 797 CB CYS A 55 2.149 -7.913 -0.943 1.00 0.00 C ATOM 798 SG CYS A 55 0.337 -8.024 -0.794 1.00 0.00 S ATOM 0 H CYS A 55 4.552 -7.345 -0.952 1.00 0.00 H new ATOM 0 HA CYS A 55 2.420 -6.212 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.395 -7.377 -1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.557 -8.919 -1.042 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.200 -7.973 -1.977 1.00 0.00 H new ATOM 803 N PRO A 56 1.758 -7.394 2.416 1.00 0.00 N ATOM 804 CA PRO A 56 1.404 -8.010 3.698 1.00 0.00 C ATOM 805 C PRO A 56 0.485 -9.215 3.529 1.00 0.00 C ATOM 806 O PRO A 56 0.081 -9.843 4.508 1.00 0.00 O ATOM 807 CB PRO A 56 0.681 -6.886 4.444 1.00 0.00 C ATOM 808 CG PRO A 56 0.141 -6.006 3.370 1.00 0.00 C ATOM 809 CD PRO A 56 1.132 -6.073 2.242 1.00 0.00 C ATOM 0 HA PRO A 56 2.280 -8.393 4.221 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.118 -7.278 5.074 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.363 -6.341 5.097 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.843 -6.345 3.046 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.024 -4.983 3.726 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.643 -5.985 1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.866 -5.269 2.303 1.00 0.00 H new ATOM 817 N HIS A 57 0.158 -9.533 2.280 1.00 0.00 N ATOM 818 CA HIS A 57 -0.714 -10.664 1.983 1.00 0.00 C ATOM 819 C HIS A 57 0.085 -11.827 1.402 1.00 0.00 C ATOM 820 O HIS A 57 0.275 -12.851 2.058 1.00 0.00 O ATOM 821 CB HIS A 57 -1.812 -10.245 1.004 1.00 0.00 C ATOM 822 CG HIS A 57 -2.926 -11.239 0.894 1.00 0.00 C ATOM 823 ND1 HIS A 57 -3.131 -12.245 0.011 1.00 0.00 N flip ATOM 824 CD2 HIS A 57 -3.999 -11.267 1.759 1.00 0.00 C flip ATOM 825 CE1 HIS A 57 -4.312 -12.856 0.356 1.00 0.00 C flip ATOM 826 NE2 HIS A 57 -4.815 -12.247 1.415 1.00 0.00 N flip ATOM 0 H HIS A 57 0.483 -9.024 1.458 1.00 0.00 H new ATOM 0 HA HIS A 57 -1.174 -10.992 2.915 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -2.222 -9.285 1.319 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -1.371 -10.095 0.019 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.149 -10.592 2.589 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -4.757 -13.697 -0.155 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -5.686 -12.492 1.887 1.00 0.00 H new ATOM 834 N CYS A 58 0.549 -11.662 0.168 1.00 0.00 N ATOM 835 CA CYS A 58 1.325 -12.698 -0.502 1.00 0.00 C ATOM 836 C CYS A 58 2.776 -12.681 -0.030 1.00 0.00 C ATOM 837 O CYS A 58 3.434 -13.719 0.025 1.00 0.00 O ATOM 838 CB CYS A 58 1.269 -12.506 -2.019 1.00 0.00 C ATOM 839 SG CYS A 58 1.662 -10.814 -2.570 1.00 0.00 S ATOM 0 H CYS A 58 0.401 -10.820 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 58 0.889 -13.664 -0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 58 1.966 -13.200 -2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.271 -12.769 -2.371 1.00 0.00 H new ATOM 0 HG CYS A 58 0.932 -9.963 -1.912 1.00 0.00 H new ATOM 844 N ASN A 59 3.268 -11.494 0.309 1.00 0.00 N ATOM 845 CA ASN A 59 4.642 -11.340 0.776 1.00 0.00 C ATOM 846 C ASN A 59 5.633 -11.625 -0.348 1.00 0.00 C ATOM 847 O ASN A 59 6.568 -12.409 -0.181 1.00 0.00 O ATOM 848 CB ASN A 59 4.908 -12.277 1.956 1.00 0.00 C ATOM 849 CG ASN A 59 6.167 -11.906 2.717 1.00 0.00 C ATOM 850 OD1 ASN A 59 6.260 -10.821 3.292 1.00 0.00 O ATOM 851 ND2 ASN A 59 7.142 -12.806 2.722 1.00 0.00 N ATOM 0 H ASN A 59 2.736 -10.624 0.269 1.00 0.00 H new ATOM 0 HA ASN A 59 4.777 -10.309 1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.056 -12.252 2.635 1.00 0.00 H new ATOM 0 HB3 ASN A 59 4.996 -13.300 1.591 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.013 -12.612 3.216 1.00 0.00 H new ATOM 0 HD22 ASN A 59 7.021 -13.692 2.232 1.00 0.00 H new ATOM 858 N ASP A 60 5.423 -10.983 -1.491 1.00 0.00 N ATOM 859 CA ASP A 60 6.299 -11.165 -2.643 1.00 0.00 C ATOM 860 C ASP A 60 7.004 -9.860 -3.001 1.00 0.00 C ATOM 861 O ASP A 60 8.225 -9.749 -2.879 1.00 0.00 O ATOM 862 CB ASP A 60 5.500 -11.673 -3.843 1.00 0.00 C ATOM 863 CG ASP A 60 6.346 -12.495 -4.796 1.00 0.00 C ATOM 864 OD1 ASP A 60 7.382 -11.979 -5.265 1.00 0.00 O ATOM 865 OD2 ASP A 60 5.972 -13.654 -5.073 1.00 0.00 O ATOM 0 H ASP A 60 4.654 -10.331 -1.645 1.00 0.00 H new ATOM 0 HA ASP A 60 7.055 -11.905 -2.380 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.664 -12.277 -3.490 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.075 -10.824 -4.379 1.00 0.00 H new ATOM 870 N TYR A 61 6.229 -8.877 -3.443 1.00 0.00 N ATOM 871 CA TYR A 61 6.779 -7.581 -3.822 1.00 0.00 C ATOM 872 C TYR A 61 5.667 -6.601 -4.182 1.00 0.00 C ATOM 873 O TYR A 61 4.635 -6.990 -4.729 1.00 0.00 O ATOM 874 CB TYR A 61 7.738 -7.737 -5.003 1.00 0.00 C ATOM 875 CG TYR A 61 8.359 -6.434 -5.456 1.00 0.00 C ATOM 876 CD1 TYR A 61 9.282 -5.768 -4.659 1.00 0.00 C ATOM 877 CD2 TYR A 61 8.021 -5.868 -6.679 1.00 0.00 C ATOM 878 CE1 TYR A 61 9.851 -4.578 -5.067 1.00 0.00 C ATOM 879 CE2 TYR A 61 8.586 -4.679 -7.096 1.00 0.00 C ATOM 880 CZ TYR A 61 9.500 -4.037 -6.287 1.00 0.00 C ATOM 881 OH TYR A 61 10.064 -2.851 -6.698 1.00 0.00 O ATOM 0 H TYR A 61 5.217 -8.953 -3.548 1.00 0.00 H new ATOM 0 HA TYR A 61 7.326 -7.183 -2.967 1.00 0.00 H new ATOM 0 HB2 TYR A 61 8.532 -8.431 -4.726 1.00 0.00 H new ATOM 0 HB3 TYR A 61 7.201 -8.184 -5.840 1.00 0.00 H new ATOM 0 HD1 TYR A 61 9.559 -6.189 -3.704 1.00 0.00 H new ATOM 0 HD2 TYR A 61 7.304 -6.367 -7.314 1.00 0.00 H new ATOM 0 HE1 TYR A 61 10.567 -4.073 -4.435 1.00 0.00 H new ATOM 0 HE2 TYR A 61 8.314 -4.254 -8.051 1.00 0.00 H new ATOM 0 HH TYR A 61 9.711 -2.609 -7.579 1.00 0.00 H new ATOM 891 N TRP A 62 5.886 -5.328 -3.871 1.00 0.00 N ATOM 892 CA TRP A 62 4.902 -4.291 -4.162 1.00 0.00 C ATOM 893 C TRP A 62 5.122 -3.707 -5.553 1.00 0.00 C ATOM 894 O TRP A 62 6.087 -2.986 -5.805 1.00 0.00 O ATOM 895 CB TRP A 62 4.977 -3.181 -3.112 1.00 0.00 C ATOM 896 CG TRP A 62 3.696 -2.417 -2.963 1.00 0.00 C ATOM 897 CD1 TRP A 62 3.505 -1.084 -3.186 1.00 0.00 C ATOM 898 CD2 TRP A 62 2.428 -2.943 -2.555 1.00 0.00 C ATOM 899 NE1 TRP A 62 2.195 -0.748 -2.942 1.00 0.00 N ATOM 900 CE2 TRP A 62 1.514 -1.871 -2.554 1.00 0.00 C ATOM 901 CE3 TRP A 62 1.976 -4.214 -2.193 1.00 0.00 C ATOM 902 CZ2 TRP A 62 0.176 -2.035 -2.204 1.00 0.00 C ATOM 903 CZ3 TRP A 62 0.648 -4.375 -1.845 1.00 0.00 C ATOM 904 CH2 TRP A 62 -0.240 -3.291 -1.853 1.00 0.00 C ATOM 0 H TRP A 62 6.735 -4.989 -3.418 1.00 0.00 H new ATOM 0 HA TRP A 62 3.912 -4.745 -4.132 1.00 0.00 H new ATOM 0 HB2 TRP A 62 5.245 -3.618 -2.150 1.00 0.00 H new ATOM 0 HB3 TRP A 62 5.775 -2.489 -3.381 1.00 0.00 H new ATOM 0 HD1 TRP A 62 4.271 -0.394 -3.507 1.00 0.00 H new ATOM 0 HE1 TRP A 62 1.795 0.186 -3.035 1.00 0.00 H new ATOM 0 HE3 TRP A 62 2.652 -5.056 -2.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -0.509 -1.200 -2.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.289 -5.353 -1.562 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -1.272 -3.449 -1.577 1.00 0.00 H new ATOM 915 N PRO A 63 4.206 -4.026 -6.481 1.00 0.00 N ATOM 916 CA PRO A 63 4.278 -3.542 -7.863 1.00 0.00 C ATOM 917 C PRO A 63 4.008 -2.045 -7.968 1.00 0.00 C ATOM 918 O PRO A 63 4.548 -1.367 -8.843 1.00 0.00 O ATOM 919 CB PRO A 63 3.179 -4.335 -8.574 1.00 0.00 C ATOM 920 CG PRO A 63 2.211 -4.690 -7.498 1.00 0.00 C ATOM 921 CD PRO A 63 3.030 -4.881 -6.251 1.00 0.00 C ATOM 0 HA PRO A 63 5.270 -3.682 -8.293 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.703 -3.740 -9.354 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.582 -5.227 -9.054 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.472 -3.901 -7.362 1.00 0.00 H new ATOM 0 HG3 PRO A 63 1.664 -5.599 -7.749 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.481 -4.578 -5.359 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.313 -5.924 -6.112 1.00 0.00 H new ATOM 929 N HIS A 64 3.170 -1.535 -7.071 1.00 0.00 N ATOM 930 CA HIS A 64 2.829 -0.117 -7.063 1.00 0.00 C ATOM 931 C HIS A 64 3.847 0.682 -6.255 1.00 0.00 C ATOM 932 O HIS A 64 4.782 0.118 -5.688 1.00 0.00 O ATOM 933 CB HIS A 64 1.428 0.089 -6.487 1.00 0.00 C ATOM 934 CG HIS A 64 0.753 1.332 -6.981 1.00 0.00 C ATOM 935 ND1 HIS A 64 0.365 2.450 -6.324 1.00 0.00 N flip ATOM 936 CD2 HIS A 64 0.401 1.523 -8.300 1.00 0.00 C flip ATOM 937 CE1 HIS A 64 -0.207 3.288 -7.249 1.00 0.00 C flip ATOM 938 NE2 HIS A 64 -0.173 2.705 -8.434 1.00 0.00 N flip ATOM 0 H HIS A 64 2.715 -2.082 -6.341 1.00 0.00 H new ATOM 0 HA HIS A 64 2.847 0.241 -8.092 1.00 0.00 H new ATOM 0 HB2 HIS A 64 0.811 -0.774 -6.738 1.00 0.00 H new ATOM 0 HB3 HIS A 64 1.494 0.129 -5.400 1.00 0.00 H new ATOM 0 HD2 HIS A 64 0.568 0.816 -9.099 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -0.618 4.265 -7.042 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -0.529 3.100 -9.304 1.00 0.00 H new ATOM 946 N GLU A 65 3.657 1.997 -6.209 1.00 0.00 N ATOM 947 CA GLU A 65 4.561 2.872 -5.471 1.00 0.00 C ATOM 948 C GLU A 65 4.116 3.014 -4.018 1.00 0.00 C ATOM 949 O GLU A 65 3.003 2.629 -3.659 1.00 0.00 O ATOM 950 CB GLU A 65 4.625 4.250 -6.133 1.00 0.00 C ATOM 951 CG GLU A 65 3.282 4.958 -6.197 1.00 0.00 C ATOM 952 CD GLU A 65 3.230 6.013 -7.285 1.00 0.00 C ATOM 953 OE1 GLU A 65 4.082 6.927 -7.265 1.00 0.00 O ATOM 954 OE2 GLU A 65 2.339 5.926 -8.155 1.00 0.00 O ATOM 0 H GLU A 65 2.887 2.479 -6.673 1.00 0.00 H new ATOM 0 HA GLU A 65 5.554 2.422 -5.486 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.330 4.875 -5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 65 5.017 4.140 -7.144 1.00 0.00 H new ATOM 0 HG2 GLU A 65 2.496 4.223 -6.371 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.075 5.424 -5.234 1.00 0.00 H new ATOM 961 N ILE A 66 4.993 3.569 -3.189 1.00 0.00 N ATOM 962 CA ILE A 66 4.690 3.762 -1.776 1.00 0.00 C ATOM 963 C ILE A 66 4.223 5.188 -1.504 1.00 0.00 C ATOM 964 O ILE A 66 4.925 6.161 -1.782 1.00 0.00 O ATOM 965 CB ILE A 66 5.913 3.457 -0.891 1.00 0.00 C ATOM 966 CG1 ILE A 66 6.407 2.030 -1.141 1.00 0.00 C ATOM 967 CG2 ILE A 66 5.568 3.655 0.577 1.00 0.00 C ATOM 968 CD1 ILE A 66 5.391 0.968 -0.783 1.00 0.00 C ATOM 0 H ILE A 66 5.918 3.893 -3.471 1.00 0.00 H new ATOM 0 HA ILE A 66 3.889 3.066 -1.527 1.00 0.00 H new ATOM 0 HB ILE A 66 6.713 4.150 -1.152 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.675 1.926 -2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.316 1.862 -0.563 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.443 3.435 1.189 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.259 4.687 0.742 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.754 2.984 0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.809 -0.018 -0.986 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.141 1.046 0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 66 4.490 1.110 -1.380 1.00 0.00 H new ATOM 980 N PRO A 67 3.011 5.318 -0.945 1.00 0.00 N ATOM 981 CA PRO A 67 2.424 6.621 -0.620 1.00 0.00 C ATOM 982 C PRO A 67 3.140 7.307 0.539 1.00 0.00 C ATOM 983 O PRO A 67 3.982 6.705 1.205 1.00 0.00 O ATOM 984 CB PRO A 67 0.985 6.275 -0.230 1.00 0.00 C ATOM 985 CG PRO A 67 1.049 4.861 0.237 1.00 0.00 C ATOM 986 CD PRO A 67 2.120 4.201 -0.586 1.00 0.00 C ATOM 0 HA PRO A 67 2.498 7.320 -1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.618 6.935 0.556 1.00 0.00 H new ATOM 0 HB3 PRO A 67 0.308 6.382 -1.078 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.287 4.811 1.299 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.090 4.362 0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 67 2.646 3.433 -0.019 1.00 0.00 H new ATOM 0 HD3 PRO A 67 1.706 3.717 -1.470 1.00 0.00 H new ATOM 994 N LYS A 68 2.799 8.569 0.775 1.00 0.00 N ATOM 995 CA LYS A 68 3.407 9.337 1.855 1.00 0.00 C ATOM 996 C LYS A 68 2.482 9.400 3.066 1.00 0.00 C ATOM 997 O LYS A 68 1.260 9.335 2.929 1.00 0.00 O ATOM 998 CB LYS A 68 3.737 10.753 1.378 1.00 0.00 C ATOM 999 CG LYS A 68 4.646 11.518 2.325 1.00 0.00 C ATOM 1000 CD LYS A 68 6.061 10.965 2.306 1.00 0.00 C ATOM 1001 CE LYS A 68 6.801 11.370 1.040 1.00 0.00 C ATOM 1002 NZ LYS A 68 8.276 11.231 1.191 1.00 0.00 N ATOM 0 H LYS A 68 2.104 9.082 0.232 1.00 0.00 H new ATOM 0 HA LYS A 68 4.329 8.835 2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.212 10.696 0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 68 2.809 11.310 1.250 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.662 12.571 2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.247 11.464 3.338 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.606 11.326 3.178 1.00 0.00 H new ATOM 0 HD3 LYS A 68 6.029 9.878 2.378 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.461 10.753 0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.557 12.403 0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 8.744 11.517 0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.604 11.839 1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.511 10.240 1.403 1.00 0.00 H new